#METABOLOMICS WORKBENCH bhoffmann18_20230626_900004 DATATRACK_ID:4119 STUDY_ID:ST002761 ANALYSIS_ID:AN004487 PROJECT_ID:PR001719
VERSION 1
CREATED_ON June 26, 2023, 9:41 am
#PROJECT
PR:PROJECT_TITLE SD Rat Metabolomics in Response to Salt
PR:PROJECT_TYPE Untargeted Four-Mode Metabolomics
PR:PROJECT_SUMMARY This study analyzed the effects of a high salt (HS; 4.0% NaCl) diet upon the
PR:PROJECT_SUMMARY kidney, arterial plasma, and renal venous plasma metabolomic profiles of normal
PR:PROJECT_SUMMARY Sprague-Dawley rats.
PR:INSTITUTE Medical College of Wisconsin
PR:DEPARTMENT Physiology
PR:LABORATORY Dr. Allen W. Cowley
PR:LAST_NAME Cowley
PR:FIRST_NAME Allen
PR:ADDRESS 8701 W. Watertown Plank Rd, Milwaukee, WI 53226
PR:EMAIL cowley@mcw.edu
PR:PHONE 414-955-8277
PR:FUNDING_SOURCE NHLBI
PR:CONTRIBUTORS Satoshi Shimada, Brian R. Hoffmann, Chun Yang, Theresa Kurth, Andrew S. Greene,
PR:CONTRIBUTORS Mingyu Liang, Ranjan K. Dash, Allen W. Cowley Jr
#STUDY
ST:STUDY_TITLE Metabolic responses of normal rat kidneys to a high salt intake (Urine)
ST:STUDY_TYPE Time-course metabolomics experiment
ST:STUDY_SUMMARY In this study, novel methods were developed which allowed continuous (24/7)
ST:STUDY_SUMMARY measurement of arterial blood pressure and renal blood flow in freely moving
ST:STUDY_SUMMARY rats and the intermittent collection of arterial and renal venous blood to
ST:STUDY_SUMMARY estimate kidney metabolic fluxes of O2 and metabolites. Specifically, the study
ST:STUDY_SUMMARY determined the effects of a high salt (HS; 4.0% NaCl) diet upon whole kidney O2
ST:STUDY_SUMMARY consumption and arterial and renal venous plasma metabolomic profiles of normal
ST:STUDY_SUMMARY Sprague-Dawley rats. A separate group of rats was studied to determine changes
ST:STUDY_SUMMARY in the cortex and outer medulla tissue metabolomic profiles before and following
ST:STUDY_SUMMARY the switch from a 0.4% to 4.0% NaCl diet.
ST:INSTITUTE Medical College of Wisconsin
ST:DEPARTMENT Physiology
ST:LABORATORY Dr. Allen W. Cowley
ST:LAST_NAME Cowley
ST:FIRST_NAME Allen
ST:ADDRESS 8701 W. Watertown Plank Rd, Milwaukee, WI 53226
ST:EMAIL cowley@mcw.edu
ST:PHONE 4149558277
#SUBJECT
SU:SUBJECT_TYPE Mammal
SU:SUBJECT_SPECIES Rattus norvegicus
SU:TAXONOMY_ID 10116
#SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Blank_C18pos_1 Treatment:n/a | Source:n/a | CF:Cortex Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220107_Cowley3_Blank_C18pos_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Blank_C18pos_2 Treatment:n/a | Source:n/a | CF:Cortex Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220107_Cowley3_Blank_C18pos_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Blank_C18pos_3 Treatment:n/a | Source:n/a | CF:Cortex Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220107_Cowley3_Blank_C18pos_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Blank_C18pos_3_20220108145336 Treatment:n/a | Source:n/a | CF:Cortex Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220107_Cowley3_Blank_C18pos_3_20220108145336; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_Blank_C18pos_1 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220110_Cowley3_Blank_C18pos_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_Blank_C18pos_2 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220110_Cowley3_Blank_C18pos_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_Blank_C18pos_3 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220110_Cowley3_Blank_C18pos_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_Blank_C18pos_4 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220110_Cowley3_Blank_C18pos_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_1_75-434-HS14-U_C18pos Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20211017_Cowley3_Urine_1_75-434-HS14-U_C18pos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_1_75-434-HS14-U_C18pos_rep Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20211017_Cowley3_Urine_1_75-434-HS14-U_C18pos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_7_39-417-HS14-U_C18pos Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20211017_Cowley3_Urine_7_39-417-HS14-U_C18pos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_7_39-417-HS14-U_C18pos_rep Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20211017_Cowley3_Urine_7_39-417-HS14-U_C18pos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_11_87-463-HS14-U_C18pos Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20211017_Cowley3_Urine_11_87-463-HS14-U_C18pos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_11_87-463-HS14-U_C18pos_rep Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20211017_Cowley3_Urine_11_87-463-HS14-U_C18pos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_15_51-421-HS14-U_C18pos Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20211017_Cowley3_Urine_15_51-421-HS14-U_C18pos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_15_51-421-HS14-U_C18pos_rep Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20211017_Cowley3_Urine_15_51-421-HS14-U_C18pos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_19_63-429-HS14-U_C18pos Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20211017_Cowley3_Urine_19_63-429-HS14-U_C18pos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_19_63-429-HS14-U_C18pos_rep Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20211017_Cowley3_Urine_19_63-429-HS14-U_C18pos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_2_90-463-HS21-U_C18pos Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20211017_Cowley3_Urine_2_90-463-HS21-U_C18pos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_2_90-463-HS21-U_C18pos_rep Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20211017_Cowley3_Urine_2_90-463-HS21-U_C18pos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_6_54-421-HS21-U_C18pos Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20211017_Cowley3_Urine_6_54-421-HS21-U_C18pos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_6_54-421-HS21-U_C18pos_rep Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20211017_Cowley3_Urine_6_54-421-HS21-U_C18pos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_9_42-417-HS21-U_C18pos Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20211017_Cowley3_Urine_9_42-417-HS21-U_C18pos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_9_42-417-HS21-U_C18pos_rep Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20211017_Cowley3_Urine_9_42-417-HS21-U_C18pos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_10_78-434-HS21-U_C18pos Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20211017_Cowley3_Urine_10_78-434-HS21-U_C18pos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_10_78-434-HS21-U_C18pos_rep Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20211017_Cowley3_Urine_10_78-434-HS21-U_C18pos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_17_66-429-HS21-U_C18pos Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20211017_Cowley3_Urine_17_66-429-HS21-U_C18pos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_17_66-429-HS21-U_C18pos_rep Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20211017_Cowley3_Urine_17_66-429-HS21-U_C18pos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_3_48-421-HS7-U_C18pos Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20211017_Cowley3_Urine_3_48-421-HS7-U_C18pos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_3_48-421-HS7-U_C18pos_rep Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20211017_Cowley3_Urine_3_48-421-HS7-U_C18pos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_4_72-434-HS7-U_C18pos Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20211017_Cowley3_Urine_4_72-434-HS7-U_C18pos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_4_72-434-HS7-U_C18pos_rep Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20211017_Cowley3_Urine_4_72-434-HS7-U_C18pos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_5_60-429-HS7-U_C18pos Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20211017_Cowley3_Urine_5_60-429-HS7-U_C18pos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_5_60-429-HS7-U_C18pos_rep Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20211017_Cowley3_Urine_5_60-429-HS7-U_C18pos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_12_84-463-HS7-U_C18pos Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20211017_Cowley3_Urine_12_84-463-HS7-U_C18pos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_12_84-463-HS7-U_C18pos_rep Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20211017_Cowley3_Urine_12_84-463-HS7-U_C18pos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_13_36-417-HS7-U_C18pos Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20211017_Cowley3_Urine_13_36-417-HS7-U_C18pos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_13_36-417-HS7-U_C18pos_rep Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20211017_Cowley3_Urine_13_36-417-HS7-U_C18pos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_8_33-417-LS-U_C18pos Treatment:LS | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20211017_Cowley3_Urine_8_33-417-LS-U_C18pos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_8_33-417-LS-U_C18pos_rep Treatment:LS | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20211017_Cowley3_Urine_8_33-417-LS-U_C18pos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_14_81-463-LS-U_C18pos Treatment:LS | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20211017_Cowley3_Urine_14_81-463-LS-U_C18pos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_14_81-463-LS-U_C18pos_rep Treatment:LS | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20211017_Cowley3_Urine_14_81-463-LS-U_C18pos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_4_45-421-LS-U_C18pos Treatment:LS | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20211017_Cowley3_Urine_4_45-421-LS-U_C18pos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_4_45-421-LS-U_C18pos_rep Treatment:LS | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20211017_Cowley3_Urine_4_45-421-LS-U_C18pos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_18_69-434-LS-U_C18pos Treatment:LS | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20211017_Cowley3_Urine_18_69-434-LS-U_C18pos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_18_69-434-LS-U_C18pos_rep Treatment:LS | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20211017_Cowley3_Urine_18_69-434-LS-U_C18pos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_20_57-429-LS-U_C18pos Treatment:LS | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20211017_Cowley3_Urine_20_57-429-LS-U_C18pos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_Urine_20_57-429-LS-U_C18pos_rep Treatment:LS | Source:Urine | CF:Urine Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20211017_Cowley3_Urine_20_57-429-LS-U_C18pos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211017_Blank_Cowley3_Urine__C18pos_4 Treatment:n/a | Source:n/a | CF:Urine Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Blank_Cowley3_Urine__C18pos_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211017_Blank_Cowley3_Urine_C18pos_1 Treatment:n/a | Source:n/a | CF:Urine Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Blank_Cowley3_Urine_C18pos_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211017_Blank_Cowley3_Urine_C18pos_1_20211019124836 Treatment:n/a | Source:n/a | CF:Urine Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Blank_Cowley3_Urine_C18pos_1_20211019124836; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211017_Blank_Cowley3_Urine_C18pos_2 Treatment:n/a | Source:n/a | CF:Urine Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Blank_Cowley3_Urine_C18pos_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211017_Blank_Cowley3_Urine_C18pos_3 Treatment:n/a | Source:n/a | CF:Urine Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Blank_Cowley3_Urine_C18pos_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_QC-UrinePool_C18pos_10uL_1 Treatment:Urine Pool | Source:Urine Pool | CF:Urine Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Cowley3_QC-UrinePool_C18pos_10uL_1; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_QC-UrinePool_C18pos_10uL_1_20211019135048 Treatment:Urine Pool | Source:Urine Pool | CF:Urine Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Cowley3_QC-UrinePool_C18pos_10uL_1_20211019135048; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_QC-UrinePool_C18pos_10uL_2 Treatment:Urine Pool | Source:Urine Pool | CF:Urine Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Cowley3_QC-UrinePool_C18pos_10uL_2; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_QC-UrinePool_C18pos_10uL_3 Treatment:Urine Pool | Source:Urine Pool | CF:Urine Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Cowley3_QC-UrinePool_C18pos_10uL_3; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS - 20211017_Cowley3_QC-UrinePool_C18pos_10uL_4 Treatment:Urine Pool | Source:Urine Pool | CF:Urine Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Cowley3_QC-UrinePool_C18pos_10uL_4; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Blank_C18neg_1 Treatment:n/a | Source:n/a | CF:Cortex Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220107_Cowley3_Blank_C18neg_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Blank_C18neg_2 Treatment:n/a | Source:n/a | CF:Cortex Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220107_Cowley3_Blank_C18neg_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Blank_C18neg_3 Treatment:n/a | Source:n/a | CF:Cortex Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220107_Cowley3_Blank_C18neg_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Blank_C18neg_3_20220109231151 Treatment:n/a | Source:n/a | CF:Cortex Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220107_Cowley3_Blank_C18neg_3_20220109231151; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_Blank_C18neg_1 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220111_Cowley3_Blank_C18neg_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_Blank_C18neg_2 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220111_Cowley3_Blank_C18neg_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_Blank_C18neg_3 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220111_Cowley3_Blank_C18neg_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_Blank_C18neg_4 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220111_Cowley3_Blank_C18neg_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_5_63-429-HS14-U_C18neg Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20211015_Cowley3_Urine_5_63-429-HS14-U_C18neg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_5_63-429-HS14-U_C18neg_rep Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20211015_Cowley3_Urine_5_63-429-HS14-U_C18neg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_12_51-421-HS14-U_C18neg Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20211015_Cowley3_Urine_12_51-421-HS14-U_C18neg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_12_51-421-HS14-U_C18neg_rep Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20211015_Cowley3_Urine_12_51-421-HS14-U_C18neg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_14_39-417-HS14-U_C18neg Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20211015_Cowley3_Urine_14_39-417-HS14-U_C18neg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_14_39-417-HS14-U_C18neg_rep Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20211015_Cowley3_Urine_14_39-417-HS14-U_C18neg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_15_87-463-HS14-U_C18neg Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20211015_Cowley3_Urine_15_87-463-HS14-U_C18neg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_15_87-463-HS14-U_C18neg_rep Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20211015_Cowley3_Urine_15_87-463-HS14-U_C18neg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_17_75-434-HS14-U_C18neg Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20211015_Cowley3_Urine_17_75-434-HS14-U_C18neg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_17_75-434-HS14-U_C18neg_rep Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20211015_Cowley3_Urine_17_75-434-HS14-U_C18neg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_4_90-463-HS21-U_C18neg Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20211015_Cowley3_Urine_4_90-463-HS21-U_C18neg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_4_90-463-HS21-U_C18neg_rep Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20211015_Cowley3_Urine_4_90-463-HS21-U_C18neg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_6_42-417-HS21-U_C18neg Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20211015_Cowley3_Urine_6_42-417-HS21-U_C18neg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_6_42-417-HS21-U_C18neg_rep Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20211015_Cowley3_Urine_6_42-417-HS21-U_C18neg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_7_78-434-HS21-U_C18neg Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20211015_Cowley3_Urine_7_78-434-HS21-U_C18neg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_7_78-434-HS21-U_C18neg_rep Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20211015_Cowley3_Urine_7_78-434-HS21-U_C18neg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_16_66-429-HS21-U_C18neg Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20211015_Cowley3_Urine_16_66-429-HS21-U_C18neg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_16_66-429-HS21-U_C18neg_rep Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20211015_Cowley3_Urine_16_66-429-HS21-U_C18neg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_18_54-421-HS21-U_C18neg Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20211015_Cowley3_Urine_18_54-421-HS21-U_C18neg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_18_54-421-HS21-U_C18neg_rep Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20211015_Cowley3_Urine_18_54-421-HS21-U_C18neg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_2_84-463-HS7-U_C18neg Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20211015_Cowley3_Urine_2_84-463-HS7-U_C18neg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_2_84-463-HS7-U_C18neg_rep Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20211015_Cowley3_Urine_2_84-463-HS7-U_C18neg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_3_72-434-HS7-U_C18neg Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20211015_Cowley3_Urine_3_72-434-HS7-U_C18neg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_3_72-434-HS7-U_C18neg_rep Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20211015_Cowley3_Urine_3_72-434-HS7-U_C18neg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_9_36-417-HS7-U_C18neg Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20211015_Cowley3_Urine_9_36-417-HS7-U_C18neg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_9_36-417-HS7-U_C18neg_rep Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20211015_Cowley3_Urine_9_36-417-HS7-U_C18neg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_10_60-429-HS7-U_C18neg Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20211015_Cowley3_Urine_10_60-429-HS7-U_C18neg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_10_60-429-HS7-U_C18neg_rep Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20211015_Cowley3_Urine_10_60-429-HS7-U_C18neg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_11_48-421-HS7-U_C18neg Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20211015_Cowley3_Urine_11_48-421-HS7-U_C18neg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_11_48-421-HS7-U_C18neg_rep Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20211015_Cowley3_Urine_11_48-421-HS7-U_C18neg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_1_81-463-LS-U_C18neg Treatment:LS | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20211015_Cowley3_Urine_1_81-463-LS-U_C18neg; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_1_81-463-LS-U_C18neg_rep Treatment:LS | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20211015_Cowley3_Urine_1_81-463-LS-U_C18neg_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_8_33-417-LS-U_C18neg Treatment:LS | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20211015_Cowley3_Urine_8_33-417-LS-U_C18neg; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_8_33-417-LS-U_C18neg_rep Treatment:LS | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20211015_Cowley3_Urine_8_33-417-LS-U_C18neg_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_13_57-429-LS-U_C18neg Treatment:LS | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20211015_Cowley3_Urine_13_57-429-LS-U_C18neg; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_13_57-429-LS-U_C18neg_rep Treatment:LS | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20211015_Cowley3_Urine_13_57-429-LS-U_C18neg_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_19_45-421-LS-U_C18neg Treatment:LS | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20211015_Cowley3_Urine_19_45-421-LS-U_C18neg; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_19_45-421-LS-U_C18neg_rep Treatment:LS | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20211015_Cowley3_Urine_19_45-421-LS-U_C18neg_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_20_69-434-LS-U_C18neg Treatment:LS | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20211015_Cowley3_Urine_20_69-434-LS-U_C18neg; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_Urine_20_69-434-LS-U_C18neg_rep Treatment:LS | Source:Urine | CF:Urine Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20211015_Cowley3_Urine_20_69-434-LS-U_C18neg_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211015_Blank_Cowley3_Urine_C18neg_1 Treatment:n/a | Source:n/a | CF:Urine Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Blank_Cowley3_Urine_C18neg_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211015_Blank_Cowley3_Urine_C18neg_1_20211017173609 Treatment:n/a | Source:n/a | CF:Urine Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Blank_Cowley3_Urine_C18neg_1_20211017173609; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211015_Blank_Cowley3_Urine_C18neg_2 Treatment:n/a | Source:n/a | CF:Urine Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Blank_Cowley3_Urine_C18neg_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211015_Blank_Cowley3_Urine_C18neg_3 Treatment:n/a | Source:n/a | CF:Urine Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Blank_Cowley3_Urine_C18neg_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211015_Blank_Cowley3_Urine_C18neg_4 Treatment:n/a | Source:n/a | CF:Urine Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Blank_Cowley3_Urine_C18neg_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_QC-UrinePool_C18neg_10uL_1 Treatment:Urine Pool | Source:Urine Pool | CF:Urine Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Cowley3_QC-UrinePool_C18neg_10uL_1; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_QC-UrinePool_C18neg_10uL_1_20211017183821 Treatment:Urine Pool | Source:Urine Pool | CF:Urine Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Cowley3_QC-UrinePool_C18neg_10uL_1_20211017183821; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_QC-UrinePool_C18neg_10uL_2 Treatment:Urine Pool | Source:Urine Pool | CF:Urine Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Cowley3_QC-UrinePool_C18neg_10uL_2; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_QC-UrinePool_C18neg_10uL_3 Treatment:Urine Pool | Source:Urine Pool | CF:Urine Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Cowley3_QC-UrinePool_C18neg_10uL_3; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS - 20211015_Cowley3_QC-UrinePool_C18neg_10uL_4 Treatment:Urine Pool | Source:Urine Pool | CF:Urine Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Cowley3_QC-UrinePool_C18neg_10uL_4; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Blank_HILICpos_1_20220114102319 Treatment:n/a | Source:n/a | CF:Cortex Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_1_20220114102319; Sample Type=Blank; Sample Group=n/a
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Blank_HILICpos_2 Treatment:n/a | Source:n/a | CF:Cortex Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_2; Sample Type=Blank; Sample Group=n/a
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Blank_HILICpos_3 Treatment:n/a | Source:n/a | CF:Cortex Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_3; Sample Type=Blank; Sample Group=n/a
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Blank_HILICpos_4 Treatment:n/a | Source:n/a | CF:Cortex Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_4; Sample Type=Blank; Sample Group=n/a
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Blank_HILICpos_1_20220116052940 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_1_20220116052940; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Blank_HILICpos_2_20220116155333 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_2_20220116155333; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Blank_HILICpos_3_20220117004515 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_3_20220117004515; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Blank_HILICpos_4_20220117093703 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_4_20220117093703; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_1_75-434-HS14-U_HILICpos Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20211025_Cowley3_Urine_1_75-434-HS14-U_HILICpos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_1_75-434-HS14-U_HILICpos_rep Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20211025_Cowley3_Urine_1_75-434-HS14-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_2_39-417-HS14-U_HILICpos Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20211025_Cowley3_Urine_2_39-417-HS14-U_HILICpos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_2_39-417-HS14-U_HILICpos_rep Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20211025_Cowley3_Urine_2_39-417-HS14-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_6_87-463-HS14-U_HILICpos Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20211025_Cowley3_Urine_6_87-463-HS14-U_HILICpos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_6_87-463-HS14-U_HILICpos_rep Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20211025_Cowley3_Urine_6_87-463-HS14-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_16_51-421-HS14-U_HILICpos Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20211025_Cowley3_Urine_16_51-421-HS14-U_HILICpos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_16_51-421-HS14-U_HILICpos_rep Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20211025_Cowley3_Urine_16_51-421-HS14-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_19_63-429-HS14-U_HILICpos Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20211025_Cowley3_Urine_19_63-429-HS14-U_HILICpos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_19_63-429-HS14-U_HILICpos_rep Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20211025_Cowley3_Urine_19_63-429-HS14-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_3_66-429-HS21-U_HILICpos Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20211025_Cowley3_Urine_3_66-429-HS21-U_HILICpos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_3_66-429-HS21-U_HILICpos_rep Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20211025_Cowley3_Urine_3_66-429-HS21-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_9_54-421-HS21-U_HILICpos Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20211025_Cowley3_Urine_9_54-421-HS21-U_HILICpos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_9_54-421-HS21-U_HILICpos_rep Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20211025_Cowley3_Urine_9_54-421-HS21-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_11_42-417-HS21-U_HILICpos Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20211025_Cowley3_Urine_11_42-417-HS21-U_HILICpos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_11_42-417-HS21-U_HILICpos_rep Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20211025_Cowley3_Urine_11_42-417-HS21-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_14_90-463-HS21-U_HILICpos Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20211025_Cowley3_Urine_14_90-463-HS21-U_HILICpos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_14_90-463-HS21-U_HILICpos_rep Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20211025_Cowley3_Urine_14_90-463-HS21-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_17_78-434-HS21-U_HILICpos Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20211025_Cowley3_Urine_17_78-434-HS21-U_HILICpos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_17_78-434-HS21-U_HILICpos_rep Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20211025_Cowley3_Urine_17_78-434-HS21-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_5_72-434-HS7-U_HILICpos Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20211025_Cowley3_Urine_5_72-434-HS7-U_HILICpos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_5_72-434-HS7-U_HILICpos_rep Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20211025_Cowley3_Urine_5_72-434-HS7-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_7_48-421-HS7-U_HILICpos Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20211025_Cowley3_Urine_7_48-421-HS7-U_HILICpos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_7_48-421-HS7-U_HILICpos_rep Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20211025_Cowley3_Urine_7_48-421-HS7-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_10_60-429-HS7-U_HILICpos Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20211025_Cowley3_Urine_10_60-429-HS7-U_HILICpos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_10_60-429-HS7-U_HILICpos_rep Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20211025_Cowley3_Urine_10_60-429-HS7-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_3_36-417-HS7-U_HILICpos Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20211025_Cowley3_Urine_3_36-417-HS7-U_HILICpos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_3_36-417-HS7-U_HILICpos_rep Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20211025_Cowley3_Urine_3_36-417-HS7-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_20_84-463-HS7-U_HILICpos Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20211025_Cowley3_Urine_20_84-463-HS7-U_HILICpos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_20_84-463-HS7-U_HILICpos_rep Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20211025_Cowley3_Urine_20_84-463-HS7-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_4_69-434-LS-U_HILICpos Treatment:LS | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20211025_Cowley3_Urine_4_69-434-LS-U_HILICpos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_4_69-434-LS-U_HILICpos_rep Treatment:LS | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20211025_Cowley3_Urine_4_69-434-LS-U_HILICpos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_8_81-463-LS-U_HILICpos Treatment:LS | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20211025_Cowley3_Urine_8_81-463-LS-U_HILICpos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_8_81-463-LS-U_HILICpos_rep Treatment:LS | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20211025_Cowley3_Urine_8_81-463-LS-U_HILICpos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_13_57-429-LS-U_HILICpos Treatment:LS | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20211025_Cowley3_Urine_13_57-429-LS-U_HILICpos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_13_57-429-LS-U_HILICpos_rep Treatment:LS | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20211025_Cowley3_Urine_13_57-429-LS-U_HILICpos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_15_33-417-LS-U_HILICpos Treatment:LS | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20211025_Cowley3_Urine_15_33-417-LS-U_HILICpos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_15_33-417-LS-U_HILICpos_rep Treatment:LS | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20211025_Cowley3_Urine_15_33-417-LS-U_HILICpos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_18_45-421-LS-U_HILICpos Treatment:LS | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20211025_Cowley3_Urine_18_45-421-LS-U_HILICpos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_Urine_18_45-421-LS-U_HILICpos_rep Treatment:LS | Source:Urine | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20211025_Cowley3_Urine_18_45-421-LS-U_HILICpos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211025_Blank_Cowley3_Urine__HILICpos_4 Treatment:n/a | Source:n/a | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Blank_Cowley3_Urine__HILICpos_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211025_Blank_Cowley3_Urine_HILICpos_1 Treatment:n/a | Source:n/a | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Blank_Cowley3_Urine_HILICpos_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211025_Blank_Cowley3_Urine_HILICpos_1_20211027075355 Treatment:n/a | Source:n/a | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Blank_Cowley3_Urine_HILICpos_1_20211027075355; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211025_Blank_Cowley3_Urine_HILICpos_2 Treatment:n/a | Source:n/a | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Blank_Cowley3_Urine_HILICpos_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211025_Blank_Cowley3_Urine_HILICpos_3 Treatment:n/a | Source:n/a | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Blank_Cowley3_Urine_HILICpos_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_QC-UrinePool_HILICpos_10uL_1 Treatment:Urine Pool | Source:Urine Pool | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Cowley3_QC-UrinePool_HILICpos_10uL_1; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_QC-UrinePool_HILICpos_10uL_1_20211027085605 Treatment:Urine Pool | Source:Urine Pool | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Cowley3_QC-UrinePool_HILICpos_10uL_1_20211027085605; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_QC-UrinePool_HILICpos_10uL_2 Treatment:Urine Pool | Source:Urine Pool | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Cowley3_QC-UrinePool_HILICpos_10uL_2; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_QC-UrinePool_HILICpos_10uL_3 Treatment:Urine Pool | Source:Urine Pool | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Cowley3_QC-UrinePool_HILICpos_10uL_3; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS - 20211025_Cowley3_QC-UrinePool_HILICpos_10uL_4 Treatment:Urine Pool | Source:Urine Pool | CF:Urine Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Cowley3_QC-UrinePool_HILICpos_10uL_4; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Blank_HILICneg_1 Treatment:n/a | Source:n/a | CF:Cortex Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220118_Cowley3_Blank_HILICneg_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Blank_HILICneg_2 Treatment:n/a | Source:n/a | CF:Cortex Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220118_Cowley3_Blank_HILICneg_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Blank_HILICneg_3 Treatment:n/a | Source:n/a | CF:Cortex Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220118_Cowley3_Blank_HILICneg_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Blank_HILICneg_4 Treatment:n/a | Source:n/a | CF:Cortex Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220118_Cowley3_Blank_HILICneg_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_Blank_HILICneg_1 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220119_Cowley3_Blank_HILICneg_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_Blank_HILICneg_2 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220119_Cowley3_Blank_HILICneg_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_Blank_HILICneg_3 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220119_Cowley3_Blank_HILICneg_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_Blank_HILICneg_4 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220119_Cowley3_Blank_HILICneg_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_3_51-421-HS14-U_HILICneg_20211102181055 Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20211101_Cowley3_Urine_3_51-421-HS14-U_HILICneg_20211102181055; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_3_51-421-HS14-U_HILICneg_rep_20211102184214 Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20211101_Cowley3_Urine_3_51-421-HS14-U_HILICneg_rep_20211102184214; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_10_75-434-HS14-U_HILICneg Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20211101_Cowley3_Urine_10_75-434-HS14-U_HILICneg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_10_75-434-HS14-U_HILICneg_rep Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20211101_Cowley3_Urine_10_75-434-HS14-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_12_63-429-HS14-U_HILICneg Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20211101_Cowley3_Urine_12_63-429-HS14-U_HILICneg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_12_63-429-HS14-U_HILICneg_rep Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20211101_Cowley3_Urine_12_63-429-HS14-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_14_87-463-HS14-U_HILICneg Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20211101_Cowley3_Urine_14_87-463-HS14-U_HILICneg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_14_87-463-HS14-U_HILICneg_rep Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20211101_Cowley3_Urine_14_87-463-HS14-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_20_39-417-HS14-U_HILICneg Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20211101_Cowley3_Urine_20_39-417-HS14-U_HILICneg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_20_39-417-HS14-U_HILICneg_rep Treatment:HS14 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20211101_Cowley3_Urine_20_39-417-HS14-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_5_66-429-HS21-U_HILICneg_20211102201612 Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20211101_Cowley3_Urine_5_66-429-HS21-U_HILICneg_20211102201612; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_5_66-429-HS21-U_HILICneg_rep_20211102204731 Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20211101_Cowley3_Urine_5_66-429-HS21-U_HILICneg_rep_20211102204731; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_6_90-463-HS21-U_HILICneg Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20211101_Cowley3_Urine_6_90-463-HS21-U_HILICneg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_6_90-463-HS21-U_HILICneg_rep Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20211101_Cowley3_Urine_6_90-463-HS21-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_8_54-421-HS21-U_HILICneg Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20211101_Cowley3_Urine_8_54-421-HS21-U_HILICneg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_8_54-421-HS21-U_HILICneg_rep Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20211101_Cowley3_Urine_8_54-421-HS21-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_13_78-434-HS21-U_HILICneg Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20211101_Cowley3_Urine_13_78-434-HS21-U_HILICneg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_13_78-434-HS21-U_HILICneg_rep Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20211101_Cowley3_Urine_13_78-434-HS21-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_4_42-417-HS21-U_HILICneg Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20211101_Cowley3_Urine_4_42-417-HS21-U_HILICneg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_4_42-417-HS21-U_HILICneg_rep Treatment:HS21 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20211101_Cowley3_Urine_4_42-417-HS21-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_1_60-426-HS7-U_HILICneg_20211102160537 Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20211101_Cowley3_Urine_1_60-426-HS7-U_HILICneg_20211102160537; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_1_60-426-HS7-U_HILICneg_rep_20211102163657 Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20211101_Cowley3_Urine_1_60-426-HS7-U_HILICneg_rep_20211102163657; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_7_84-463-HS7-U_HILICneg Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20211101_Cowley3_Urine_7_84-463-HS7-U_HILICneg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_7_84-463-HS7-U_HILICneg_rep Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20211101_Cowley3_Urine_7_84-463-HS7-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_9_48-421-HS7-U_HILICneg Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20211101_Cowley3_Urine_9_48-421-HS7-U_HILICneg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_9_48-421-HS7-U_HILICneg_rep Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20211101_Cowley3_Urine_9_48-421-HS7-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_11_36-417-HS7-U_HILICneg Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20211101_Cowley3_Urine_11_36-417-HS7-U_HILICneg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_11_36-417-HS7-U_HILICneg_rep Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20211101_Cowley3_Urine_11_36-417-HS7-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_19_72-434-HS-7-U_HILICneg Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20211101_Cowley3_Urine_19_72-434-HS-7-U_HILICneg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_19_72-434-HS-7-U_HILICneg_rep Treatment:HS7 | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20211101_Cowley3_Urine_19_72-434-HS-7-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_2_69-434-LS-U_HILICneg_20211102170815 Treatment:LS | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20211101_Cowley3_Urine_2_69-434-LS-U_HILICneg_20211102170815; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_2_69-434-LS-U_HILICneg_rep_20211102173934 Treatment:LS | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20211101_Cowley3_Urine_2_69-434-LS-U_HILICneg_rep_20211102173934; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_4_81-463-LS-U_HILICneg_20211102191334 Treatment:LS | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20211101_Cowley3_Urine_4_81-463-LS-U_HILICneg_20211102191334; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_4_81-463-LS-U_HILICneg_rep_20211102194453 Treatment:LS | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20211101_Cowley3_Urine_4_81-463-LS-U_HILICneg_rep_20211102194453; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_15_45-421-LS-U_HILICneg Treatment:LS | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20211101_Cowley3_Urine_15_45-421-LS-U_HILICneg; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_15_45-421-LS-U_HILICneg_rep Treatment:LS | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20211101_Cowley3_Urine_15_45-421-LS-U_HILICneg_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_17_57-429-LS-U_HILICneg Treatment:LS | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20211101_Cowley3_Urine_17_57-429-LS-U_HILICneg; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_17_57-429-LS-U_HILICneg_rep Treatment:LS | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20211101_Cowley3_Urine_17_57-429-LS-U_HILICneg_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_18_33-417-LS-U_HILICneg Treatment:LS | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20211101_Cowley3_Urine_18_33-417-LS-U_HILICneg; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_Urine_18_33-417-LS-U_HILICneg_rep Treatment:LS | Source:Urine | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20211101_Cowley3_Urine_18_33-417-LS-U_HILICneg_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS - 20211101_Blank_Cowley3_Urine_HILICneg_1_20211102132927 Treatment:n/a | Source:n/a | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Blank_Cowley3_Urine_HILICneg_1_20211102132927; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211101_Blank_Cowley3_Urine_HILICneg_1_20211104054406 Treatment:n/a | Source:n/a | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Blank_Cowley3_Urine_HILICneg_1_20211104054406; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211101_Blank_Cowley3_Urine_HILICneg_2 Treatment:n/a | Source:n/a | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Blank_Cowley3_Urine_HILICneg_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211101_Blank_Cowley3_Urine_HILICneg_3 Treatment:n/a | Source:n/a | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Blank_Cowley3_Urine_HILICneg_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211101_Blank_Cowley3_Urine_HILICneg_4 Treatment:n/a | Source:n/a | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Blank_Cowley3_Urine_HILICneg_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_QC-UrinePool_HILICneg_10uL_1_20211102143139 Treatment:n/a | Source:Urine Pool | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Cowley3_QC-UrinePool_HILICneg_10uL_1_20211102143139; Sample Type=Quality Control; Sample Group=n/a, Urine Pool
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_QC-UrinePool_HILICneg_10uL_1_20211104064619 Treatment:n/a | Source:Urine Pool | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Cowley3_QC-UrinePool_HILICneg_10uL_1_20211104064619; Sample Type=Quality Control; Sample Group=n/a, Urine Pool
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_QC-UrinePool_HILICneg_10uL_2 Treatment:n/a | Source:Urine Pool | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Cowley3_QC-UrinePool_HILICneg_10uL_2; Sample Type=Quality Control; Sample Group=n/a, Urine Pool
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_QC-UrinePool_HILICneg_10uL_3 Treatment:n/a | Source:Urine Pool | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Cowley3_QC-UrinePool_HILICneg_10uL_3; Sample Type=Quality Control; Sample Group=n/a, Urine Pool
SUBJECT_SAMPLE_FACTORS - 20211101_Cowley3_QC-UrinePool_HILICneg_10uL_4 Treatment:n/a | Source:Urine Pool | CF:Urine Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Cowley3_QC-UrinePool_HILICneg_10uL_4; Sample Type=Quality Control; Sample Group=n/a, Urine Pool
#COLLECTION
CO:COLLECTION_SUMMARY Plasma was collected through an arterial and renal venous catheter throughout
CO:COLLECTION_SUMMARY the study (200 µL of arterial and renal venous blood were sampled at the day 7,
CO:COLLECTION_SUMMARY 14, and 21). Overnight urine (18 hours) from the day before the blood draw was
CO:COLLECTION_SUMMARY collected on ice. The kidneys were collected either at 14 days of HS (HS14) or
CO:COLLECTION_SUMMARY 21 days of HS (HS21). The kidneys of only LS fed SD rats were also collected for
CO:COLLECTION_SUMMARY comparison. The collected kidneys (n=5 for each group for metabolomics) were
CO:COLLECTION_SUMMARY dissected to cortex and outer medulla and snap frozen with liquid nitrogen.
CO:COLLECTION_SUMMARY Plasma, urine and tissue were stored in -80°C until further analysis.
CO:SAMPLE_TYPE Urine
CO:STORAGE_CONDITIONS -80?
#TREATMENT
TR:TREATMENT_SUMMARY Rats (n=7, 10-11 weeks of age) were performed renal blood flow (RBF) probe
TR:TREATMENT_SUMMARY implantation and femoral arterial catheterization5. Briefly, rats were
TR:TREATMENT_SUMMARY anesthetized with isoflurane and arterial catheter was inserted. Following an
TR:TREATMENT_SUMMARY abdominal incision, RBF probe was implanted on left renal artery and the cable
TR:TREATMENT_SUMMARY was exposed at nape of the neck via the subcutaneous route. In addition to the
TR:TREATMENT_SUMMARY RBF probe implantation, renal venous catheter was inserted through the femoral
TR:TREATMENT_SUMMARY vein and placed in the left renal vein and secured to the luminal wall with 10-0
TR:TREATMENT_SUMMARY nylon. RBF and BP via arterial line were measured by conscious freely moving
TR:TREATMENT_SUMMARY rats and recorded on average of every minute for 24 h/day. After 7-10 days of
TR:TREATMENT_SUMMARY recovery period, 200 µL of arterial and renal venous blood were sampled and
TR:TREATMENT_SUMMARY that blood was replaced from donor rats before and following 7, 14 and 21 days
TR:TREATMENT_SUMMARY after the switch in diet from 0.4% (LS) to 4.0% (HS) salt diet (Dyets Inc,
TR:TREATMENT_SUMMARY Bethlehem, PA). Overnight urine (18 hours) from the day before the blood draw
TR:TREATMENT_SUMMARY was collected on ice. The kidneys were collected either at 14 days of HS (HS14)
TR:TREATMENT_SUMMARY or 21 days of HS (HS21). The kidneys of only LS fed SD rats were also collected
TR:TREATMENT_SUMMARY for comparison. The collected kidneys (n=5 for each group for metabolomics and
TR:TREATMENT_SUMMARY mRNAseq analysis) were dissected to cortex and outer medulla and snap frozen
TR:TREATMENT_SUMMARY with liquid nitrogen. Plasma, urine and tissue were stored in -80°C until
TR:TREATMENT_SUMMARY further analysis.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY Plasma/Urine Metabolite Extraction. Metabolites were extracted from 20 µL of
SP:SAMPLEPREP_SUMMARY plasma and 20 µL of urine from each SD rat in the study according to standard
SP:SAMPLEPREP_SUMMARY operating procedures in the Mass Spectrometry and Protein Chemistry Service at
SP:SAMPLEPREP_SUMMARY The Jackson Laboratory34. Metabolites were extracted using 500 µL of an ice
SP:SAMPLEPREP_SUMMARY cold 2:2:1 methanol:acetonitrile:water (MeOH:ACN:H2O) buffer; the sample was
SP:SAMPLEPREP_SUMMARY part of the water fraction. Caffeine, 1-napthylamine, and 9-anthracene
SP:SAMPLEPREP_SUMMARY carboxylic acid were all added at 0.5 ng/ µL in the extraction buffer as
SP:SAMPLEPREP_SUMMARY internal standards. Each sample was then vortexed for 30 seconds on the highest
SP:SAMPLEPREP_SUMMARY setting, subject to one minute of mixing with the Tissue Lyser II in pre-chilled
SP:SAMPLEPREP_SUMMARY cassettes, and then sonicated at 30 Hz for 5 minutes of 30 seconds on 30 seconds
SP:SAMPLEPREP_SUMMARY off in an ice water bath. Samples were then placed in the -20°C freezer
SP:SAMPLEPREP_SUMMARY overnight (16 hours) for extraction. Following the extraction, samples were
SP:SAMPLEPREP_SUMMARY centrifuged at 21,000 x g at 4°C and supernatant from each metabolite extract
SP:SAMPLEPREP_SUMMARY was equally divided into five 2 mL microcentrifuge tubes. Each sample
SP:SAMPLEPREP_SUMMARY supernatant was divided into five equal volume aliquots, one for each of the
SP:SAMPLEPREP_SUMMARY four modes and the rest to create equal representation pools of all samples, one
SP:SAMPLEPREP_SUMMARY for each mode. Each aliquot was then dried down using a vacuum centrifuge for
SP:SAMPLEPREP_SUMMARY storage at -80°C until further use. Tissue Metabolite Extraction. Metabolites
SP:SAMPLEPREP_SUMMARY were extracted from 20 mg of kidney cortex and medulla from each SD rat in the
SP:SAMPLEPREP_SUMMARY study according to standard operating procedures in the Mass Spectrometry and
SP:SAMPLEPREP_SUMMARY Protein Chemistry Service at The Jackson Laboratory34 as described for the
SP:SAMPLEPREP_SUMMARY plasma and urine samples with slight modification. Metabolites were extracted
SP:SAMPLEPREP_SUMMARY using 1000 µL of an ice cold 2:2:1 methanol:acetonitrile:water (MeOH:ACN:H2O)
SP:SAMPLEPREP_SUMMARY buffer containing internal standards as above per 20 mg of sample to ensure the
SP:SAMPLEPREP_SUMMARY extraction equivalents were normalized. Each sample had a 5 mm stainless steel
SP:SAMPLEPREP_SUMMARY bead added, then were pulverized in extraction buffer for two minutes
SP:SAMPLEPREP_SUMMARY usingTissue Lyser II. Samples were then placed in the -20°C freezer overnight
SP:SAMPLEPREP_SUMMARY (16 hours) for extraction and the supernatant was collected as with the
SP:SAMPLEPREP_SUMMARY urine/plasma samples. Each sample supernatant was divided into five equal volume
SP:SAMPLEPREP_SUMMARY aliquots, one for each of the four modes and the rest to create equal
SP:SAMPLEPREP_SUMMARY representation pools of all samples, one for each mode. Each aliquot was then
SP:SAMPLEPREP_SUMMARY dried down using a vacuum centrifuge for storage at -80°C until further use.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY This chromatography method was utilized for all C18 positive polarity runs in
CH:CHROMATOGRAPHY_SUMMARY this study.
CH:CHROMATOGRAPHY_TYPE Reversed phase
CH:INSTRUMENT_NAME Thermo Vanquish
CH:COLUMN_NAME Agilent InfinityLab Poroshell 120 EC-C18 (2.1 x 50 mm; 2.7-Micron)
CH:SOLVENT_A 100% water, 0.2% acetic acid
CH:SOLVENT_B 100% acetonitrile, 0.2% acetic acid
CH:FLOW_GRADIENT 0-1 minutes at 98% A1/2% B1, 1-13 minutes from 98% A1/2% B1 to 10% A1/90% B1,
CH:FLOW_GRADIENT 13-15 minutes at 10% A1/90% B1, 15-16 minutes from 10% A1/90% B1 to 98% A1/2%
CH:FLOW_GRADIENT B1, and was re-equilibrated from 16-25 minutes at 98% A1/2% B1
CH:FLOW_RATE 0.1 mL/minute
CH:COLUMN_TEMPERATURE 25C
CH:INTERNAL_STANDARD Caffeine, 1-napthylamine, and 9-anthracene carboxylic acid were all added at 0.5
CH:INTERNAL_STANDARD ng/ µL in the extraction buffer as internal standards
#ANALYSIS
AN:ANALYSIS_TYPE MS
AN:LABORATORY_NAME The Jackson Laboratory Mass Spectrometry and Protein Chemistry Lab
#MS
MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE Orbitrap
MS:MS_TYPE ESI
MS:ION_MODE POSITIVE
MS:MS_COMMENTS C18 positive urine data: The tandem mass spectrometry RAW data files (consisting
MS:MS_COMMENTS of MS1 and MS2 spectra collected) were analyzed using Thermo Compound Discoverer
MS:MS_COMMENTS (v3.2.0.421). The MS1 and MS2 data was searched against the Thermo mzCloud
MS:MS_COMMENTS database, ChemSpider database, Metabolika Pathways, and mzLogic predicted
MS:MS_COMMENTS composition in the Compound Discoverer workflow.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS Area
MS_METABOLITE_DATA_START
Samples 20211017_Cowley3_Urine_1_75-434-HS14-U_C18pos 20211017_Cowley3_Urine_1_75-434-HS14-U_C18pos_rep 20211017_Cowley3_Urine_7_39-417-HS14-U_C18pos 20211017_Cowley3_Urine_7_39-417-HS14-U_C18pos_rep 20211017_Cowley3_Urine_11_87-463-HS14-U_C18pos 20211017_Cowley3_Urine_11_87-463-HS14-U_C18pos_rep 20211017_Cowley3_Urine_15_51-421-HS14-U_C18pos 20211017_Cowley3_Urine_15_51-421-HS14-U_C18pos_rep 20211017_Cowley3_Urine_19_63-429-HS14-U_C18pos 20211017_Cowley3_Urine_19_63-429-HS14-U_C18pos_rep 20211017_Cowley3_Urine_2_90-463-HS21-U_C18pos 20211017_Cowley3_Urine_2_90-463-HS21-U_C18pos_rep 20211017_Cowley3_Urine_6_54-421-HS21-U_C18pos 20211017_Cowley3_Urine_6_54-421-HS21-U_C18pos_rep 20211017_Cowley3_Urine_9_42-417-HS21-U_C18pos 20211017_Cowley3_Urine_9_42-417-HS21-U_C18pos_rep 20211017_Cowley3_Urine_10_78-434-HS21-U_C18pos 20211017_Cowley3_Urine_10_78-434-HS21-U_C18pos_rep 20211017_Cowley3_Urine_17_66-429-HS21-U_C18pos 20211017_Cowley3_Urine_17_66-429-HS21-U_C18pos_rep 20211017_Cowley3_Urine_3_48-421-HS7-U_C18pos 20211017_Cowley3_Urine_3_48-421-HS7-U_C18pos_rep 20211017_Cowley3_Urine_4_72-434-HS7-U_C18pos 20211017_Cowley3_Urine_4_72-434-HS7-U_C18pos_rep 20211017_Cowley3_Urine_5_60-429-HS7-U_C18pos 20211017_Cowley3_Urine_5_60-429-HS7-U_C18pos_rep 20211017_Cowley3_Urine_12_84-463-HS7-U_C18pos 20211017_Cowley3_Urine_12_84-463-HS7-U_C18pos_rep 20211017_Cowley3_Urine_13_36-417-HS7-U_C18pos 20211017_Cowley3_Urine_13_36-417-HS7-U_C18pos_rep 20211017_Cowley3_Urine_8_33-417-LS-U_C18pos 20211017_Cowley3_Urine_8_33-417-LS-U_C18pos_rep 20211017_Cowley3_Urine_14_81-463-LS-U_C18pos 20211017_Cowley3_Urine_14_81-463-LS-U_C18pos_rep 20211017_Cowley3_Urine_4_45-421-LS-U_C18pos 20211017_Cowley3_Urine_4_45-421-LS-U_C18pos_rep 20211017_Cowley3_Urine_18_69-434-LS-U_C18pos 20211017_Cowley3_Urine_18_69-434-LS-U_C18pos_rep 20211017_Cowley3_Urine_20_57-429-LS-U_C18pos 20211017_Cowley3_Urine_20_57-429-LS-U_C18pos_rep 20211017_Blank_Cowley3_Urine__C18pos_4 20211017_Blank_Cowley3_Urine_C18pos_1 20211017_Blank_Cowley3_Urine_C18pos_1_20211019124836 20211017_Blank_Cowley3_Urine_C18pos_2 20211017_Blank_Cowley3_Urine_C18pos_3 20211017_Cowley3_QC-UrinePool_C18pos_10uL_1 20211017_Cowley3_QC-UrinePool_C18pos_10uL_1_20211019135048 20211017_Cowley3_QC-UrinePool_C18pos_10uL_2 20211017_Cowley3_QC-UrinePool_C18pos_10uL_3 20211017_Cowley3_QC-UrinePool_C18pos_10uL_4
Factors Treatment:HS14 | Source:Urine | CF:Urine Treatment:HS14 | Source:Urine | CF:Urine Treatment:HS14 | Source:Urine | CF:Urine Treatment:HS14 | Source:Urine | CF:Urine Treatment:HS14 | Source:Urine | CF:Urine Treatment:HS14 | Source:Urine | CF:Urine Treatment:HS14 | Source:Urine | CF:Urine Treatment:HS14 | Source:Urine | CF:Urine Treatment:HS14 | Source:Urine | CF:Urine Treatment:HS14 | Source:Urine | CF:Urine Treatment:HS21 | Source:Urine | CF:Urine Treatment:HS21 | Source:Urine | CF:Urine Treatment:HS21 | Source:Urine | CF:Urine Treatment:HS21 | Source:Urine | CF:Urine Treatment:HS21 | Source:Urine | CF:Urine Treatment:HS21 | Source:Urine | CF:Urine Treatment:HS21 | Source:Urine | CF:Urine Treatment:HS21 | Source:Urine | CF:Urine Treatment:HS21 | Source:Urine | CF:Urine Treatment:HS21 | Source:Urine | CF:Urine Treatment:HS7 | Source:Urine | CF:Urine Treatment:HS7 | Source:Urine | CF:Urine Treatment:HS7 | Source:Urine | CF:Urine Treatment:HS7 | Source:Urine | CF:Urine Treatment:HS7 | Source:Urine | CF:Urine Treatment:HS7 | Source:Urine | CF:Urine Treatment:HS7 | Source:Urine | CF:Urine Treatment:HS7 | Source:Urine | CF:Urine Treatment:HS7 | Source:Urine | CF:Urine Treatment:HS7 | Source:Urine | CF:Urine Treatment:LS | Source:Urine | CF:Urine Treatment:LS | Source:Urine | CF:Urine Treatment:LS | Source:Urine | CF:Urine Treatment:LS | Source:Urine | CF:Urine Treatment:LS | Source:Urine | CF:Urine Treatment:LS | Source:Urine | CF:Urine Treatment:LS | Source:Urine | CF:Urine Treatment:LS | Source:Urine | CF:Urine Treatment:LS | Source:Urine | CF:Urine Treatment:LS | Source:Urine | CF:Urine Treatment:n/a | Source:n/a | CF:Urine Treatment:n/a | Source:n/a | CF:Urine Treatment:n/a | Source:n/a | CF:Urine Treatment:n/a | Source:n/a | CF:Urine Treatment:n/a | Source:n/a | CF:Urine Treatment:Urine Pool | Source:Urine Pool | CF:Urine Treatment:Urine Pool | Source:Urine Pool | CF:Urine Treatment:Urine Pool | Source:Urine Pool | CF:Urine Treatment:Urine Pool | Source:Urine Pool | CF:Urine Treatment:Urine Pool | Source:Urine Pool | CF:Urine
Creatinine 10772673374 12471286806 18506347155 16017574566 16813031190 16046898682 15619594631 15329438253 20630642075 18120429607 2169461526 13823267663 15027177735 15177388817 14838493647 13497913776 14294331367 14614157334 16517846157 15554523724 15622013991 13586570992 13445716960 12181690481 17870058800 18276690719 12641909767 12436665047 17476875564 15016504405 45459463144 44564185369 41971183736 41048027602 49620389209 47554035432 45661417803 42063799654 42733378360 42766436037 5220645.616 2855495.143 6867847.089 3873962.589 4522018.707 13010085093 13350407169 14394018221 13485314504 13771707169
Phenylacetylglycine 5363611250 5124124213 6748274659 6620692758 10162675079 9100286403 8579542193 8214373176 11157624535 10067372872 11755031517 10816744257 10601546616 9527490765 4194721051 3781988459 10891157831 10179874334 6267962810 5829614038 10980089330 9815142352 6401467034 5667798662 11540549551 11043410075 7995293449 7984377886 9017931151 7717820125 33370803625 31546777736 31466954113 29137194778 34242933729 32770022665 30825322893 28546386924 25141207630 24262850164 4060719.08 1872072.862 6384315.553 3895368.375 4382291.629 9089897308 9028527730 9291537940 9110399366 9401839818
L-(-)-Methionine 11808876784 11328573304 12232498183 11957808370 11261025146 10351890033 10118680099 9414647639 13001377502 13319856538 8443223530 8311773486 7948373426 8541815782 8839147402 8120107958 6814746688 6515909801 10163517006 9631380815 13365080102 12315733900 11048952616 9824151624 21146464962 20755557326 8247995165 8289069267 5849839876 5406711397 11096152047 6403246909 5653736051 5687237268 12917837614 11530874188 10365607705 9217725815 29874337237 29584827756 3924813.811 822842.4288 3819342.066 1739919.238 1353200.459 7394726120 7448391605 7487612608 7268546060 7385775108
Dipropylene glycol dimethyl ether 9629056209 8932733951 12138002044 11496182823 5838442892 5309475570 10750090239 9512333992 8531312292 7617965230 4624142403 4226696348 5646696100 4959971387 5610850840 5080816878 4044753404 3824452676 5688697692 5026101523 11772027143 10032859874 8430714117 7200055896 8861475087 8497316503 25723651211 27070768747 11919744436 9995796465 8575321137 7975290603 8054184271 7598678280 8749589369 8805960009 8455989116 7602944334 9664744581 8905640528 74138653.67 78908024.58 70430432.88 75271514.1 76215432.98 211502862.7 208358864.2 216701384.3 217676894.7 222553364.8
(2Z)-3-(1,3-Benzodioxol-5-yl)acrylaldehyde 4443545869 4282788767 5414602992 5358482708 8104339516 7297504005 6885116778 6616139363 8742609108 8010588444 9241813662 8597471704 8288598333 69370976.66 3557248392 3226757985 8636773094 8071769384 5097525402 4790583612 8545611040 7808461115 5272832038 4739202717 9077009146 8731128804 6520546627 6509839463 7146191529 6235025907 25155738758 23777820868 23958573803 22202841023 25590125125 24607625325 23801448815 22241996870 19473752687 18952011335 3326193.146 1709329.708 128587.6477 1825685.362 2137693.658 7277200673 7249714657 7488851592 7350659614 7536338071
Hippuric acid 4414319739 4195935519 8757396316 8057860463 3922158772 3428728336 5305720889 4982850452 7171209752 6413264288 4052607089 3614378236 6626297722 6129834856 7532427973 6814943141 5632020152 5265840676 5725753398 5134673636 7665789168 6745848921 5329788318 4625659062 8473692054 8284790131 3458343690 3492223287 10277463252 9196838885 17078464408 16325411160 10245930753 10104044379 19518488825 18691304684 15858629608 14458056466 18426135357 17469058020 2552890.591 1216144.776 2914816.697 1286265.374 1748795.793 5255843858 5221863760 5330329364 5107441129 5398557828
D-Lactose monohydrate 12094608214 12341454918 15440245821 8814782435 12485037777 11859419869 12343102872 11979007839 11661336064 15474243826 11651852960 10429506608 11491685070 12243024617 13685606196 12620674643 9045365262 12086704958 8173475534 12344381862 15327375028 15460370298 13566173847 13140205522 18104284556 18270949562 9611050010 10054713355 8390104090 8079454466 8143314332 9187972414 8026340687 6711695891 9546494755 9399899122 9428228990 9262420252 6253866399 7366566260 31791369.77 5346000.372 34167798.84 14217793.23 17880892.17 8619974081 8061859406 7620941955 8537788232 8736070785
L-Phenylalanine 4820051023 4792489082 3962499834 3739847954 4565329062 4129714640 6075541619 5673251098 5902950283 3986656811 4430841835 3216014650 4687078461 4157857769 6014046286 5313593541 3261809766 3163859212 4611531128 4052146778 4821405424 3835433002 5301494926 4315293446 4705744920 4281952412 4038755805 3889326589 3080060974 2493022612 10736511591 10445072044 6788021572 6397475978 11359283227 12185262110 6903435148 6701075983 15706519622 15447852820 2574278.555 1354256.811 2198270.457 1540332.902 1767839.223 3429547905 3299995945 3436953346 3618633109 3680228890
(2E)-3-(3-Hydroxyphenyl)acrylaldehyde 4799499643 4773335268 3943629764 3718984337 4547393281 4110312159 6034932669 5644720592 5892114519 3969365121 4419909440 3202690562 4659428345 4135400839 5986357922 5290049562 3246471424 3153942581 4586081112 4027691037 4794234408 3813514353 5273704621 4296495331 4686645566 4263603596 4021266954 3872905879 3064802558 2481481196 10738530009 10428436729 6785836853 6395716453 11336183533 12163172828 6902567149 6702966037 15646245749 15388581514 2056360.668 1228275.954 1946685.682 1237442.487 1304314.593 3422936594 3293816931 3429745549 3611637070 3672273432
1721512 83213404.34 103265921.3 51200078.28 40570349.89 14499672.52 21603661.22 44966506.27 59754629.65 37678943.99 42715959.19 14702220.11 13134624.05 37394228.39 32466055.71 46682759.93 36076630.12 61354824.49 35668406.35 36842990.82 38959772.14 155253092.2 144303069.9 63836682.9 59385731.46 102617383 69839672.24 13250922.26 10475181.12 54192325.2 36780818.42 317428268 248994000.5 94327290.74 94289010.58 13530598818 12961551177 146935907.8 152066544.6 561026612.2 429951013.1 5480714.917 6871954.47 9503068.275 7421871.241 7304433.647 911079085.5 915639917 970516078.9 922625656.5 958360253.7
7-Methylguanine 1711282297 1603498725 3188703287 2942474480 2051839805 1951095956 2087623421 1840940086 2446159152 2479342728 1696328333 1674407836 2139810484 2170861704 2697040219 2555449557 2195278763 2027442767 2245741297 2106610702 2447978301 2107729429 2058904008 1894165972 2841711566 2923234657 1519383963 1537790915 3061006039 2708220290 10821588920 9734250738 7623940372 7144319425 8594998992 8451125336 9598507198 8676758245 10161512941 9686720692 2212932.421 1318804.229 2769980.408 1776152.626 1779953.247 1552716910 1560161344 1602989541 1601748280 1590114536
Zalcitabine 2967496344 2791058624 3673378621 3430788865 2873520955 3472705287 3410577426 3402924183 4772129860 4169344100 4018310419 3672814501 3286416100 3184840366 3275869488 3157147425 3299279937 3434746363 3271317428 3288641466 4233712211 3645445094 3914932941 3482524506 4509808228 4558418845 2724920918 2557066091 3263034135 3071210175 9176508572 9481721630 7251913673 7445003280 8694560075 8490557493 9885014714 10214993735 9308721265 9725638361 5578914.586 1391390.157 5239626.96 1994947.587 2441652.777 3252235922 3206172039 3261288190 3080389407 3352042888
Kynurenic acid 1244259442 1105404377 2336439530 2238607331 1171170954 1030175626 1424544873 1344983776 2300517518 1968852745 1299563142 1192975212 1365920903 1226519862 2218752951 1998019217 1373697606 1298127451 1755101373 1603657848 2203984140 1837026823 1520374627 1334326015 2754624344 2597812959 959646651.4 936554808.3 2400628562 2006993543 8302578171 7955272423 4495946740 4291547590 7775463980 7180108474 7207818662 6450758218 10213394666 9680617721 190489.74 380729.9576 948830.4819 421627.1688 256655.6604 1454761608 1416171190 1456036648 1488028382 1524665856
6-Methylquinoline 4208227666 3830552218 4516297826 4264126229 3340755875 2872582196 3157257622 2938095277 3523527403 2933886110 3599598574 3284883692 3960877663 3652087618 3158401210 2734669965 2641934720 2442709327 4401839745 3960473541 3736742999 3264221755 2915995929 2399478303 5335132924 5141579620 8477772560 8513757050 2287036698 1900236267 7144866423 6480937472 6568945145 6186361268 8157292267 7893108809 6521114253 5986587389 7499721030 6725757031 4716403.574 3592572.765 6563320.028 7221256.728 4850158.122 8788124170 8644231190 9076630668 8943252140 9321534900
2'-Deoxycytidine 1092804624 1216113030 2964206270 2791133558 36140147.35 29052318.17 1615615573 1632089262 2211403707 1897449712 3075179983 2663614555 925016254.8 857862912.6 2083685094 2088085568 518153350.8 495020996.5 834332923.8 933789060 2516771220 2047327042 1549027629 1274022638 2518514138 2325486808 30247480.49 28735264.69 1949015082 1745681082 4665892407 4371562039 1152094632 1290402523 9356369666 9662847558 7020937776 6447101874 9544794716 8696201455 530112.2324 329921.1683 703755.3987 371754.5697 392749.7413 1163255360 1246661576 1460971994 1307004546 1278881133
N-(tert-Butoxycarbonyl)-L-leucine 157733544.2 141819487.9 672358082.3 633297281.4 364539202.7 303263626.1 252960039.2 239932554.1 393585206.7 308469867.6 712774956.3 614707544.7 209975345.1 191248570.2 441587448.3 378524517.1 541533567.3 501102341.1 290090330 249677896.3 285022231.9 264458859.6 286952302.5 241748674.9 285312782.5 300003109.7 249875676 245221426.4 1231231069 997049043.5 8934479450 8083517896 3398255729 3241886800 1367944164 1308613896 1004232516 1479134645 2755602187 2407428464 242094.4343 85705.61378 303571.6306 161040.3728 121126.1811 618123313.9 592934558.4 592943595.2 631114244.3 643292628.9
Pipecolic acid 1889958555 1886740016 2357252831 2245823830 2248937361 2009531091 2001735698 1887018055 2183669721 2134586478 2178750034 2278255023 1888396928 1962503600 2290322819 2063476788 2988267775 2963479260 1872757760 1822805212 2212394921 2025048097 2667527339 2553395322 2248475480 2437767484 1966714343 2062220968 2616825552 2352031499 6200559301 6448520568 6888005050 6757875045 5857346095 6446638442 8183834354 8650491994 5680877657 5992666399 4374347.951 2380981.157 4752648.734 2671719.72 3400599.202 2116294766 2158899853 2297651667 2263340863 2221128533
Cytosine 863659813 1040037215 1813155366 2330414182 32693295.75 28823669.18 1500114035 1442747005 1997952448 1780224488 2342612878 2068866892 923342234 733565080.9 1704315043 1805871086 796367792 627779761.7 919179850.7 898872080.7 316759368.5 1534130640 1298062671 1095608929 1905628334 1853166394 33079627.69 31716887.22 1864502285 1628060753 3800687962 3641822847 1193755326 1123545944 8262908807 7456595673 6428791424 5902405538 6986375676 7310512993 1925120.557 1276070.987 2591822.374 1493685.462 75027.14243 1387502592 1405988998 1433490329 1347901398 1399131933
DL-Tryptophan 3156920229 2837597698 2547203472 2382080534 2262755936 1979202148 3360121551 3285883187 3757304662 3120122013 1920240716 1708207149 2698775301 2494880790 3351238367 2968310351 2066026770 1901181346 2857831754 2642360066 2963556620 2666519359 3222425961 2779939663 4173221003 3993227438 2022206132 1813983305 930645250.6 772667050 3213060099 3141532695 2028645628 1953622006 4647028578 4362935055 2940622428 2774879765 8349679342 7613497569 919465.2115 477875.1204 890976.6168 527214.0656 546188.2186 1894155048 1893688596 1982173685 1906097495 1975406331
trans-3-Indoleacrylic acid 3121290316 2805021346 2527174353 2361478346 2248154854 1964592754 3290888666 3213192658 3708405225 3090011629 1894276603 1685771124 2660577010 2460600260 3312698302 2936215667 2049434458 1885551115 2828638515 2614492334 2913220358 2616305039 3171863164 2731306988 4127846223 3948416107 2003223882 1795410384 917955039.8 760323733.1 3141937318 3093007258 2020543042 1906579179 4565564031 4366993680 2935343007 2768396379 8349430675 7599090295 755778.7549 452585.8412 644387.9752 494182.7354 284898.569 1872991110 1871829233 1957621068 1884317052 1952423394
5-Methylcytosine 537185862.4 503115672.6 1055608520 1011119427 4949758.491 4981075.196 628468378 572639321.8 910657892 829324000.9 671739645.1 701333339.2 601442603.9 611884621.9 941486059.4 806981259.1 473871324.5 424451254.1 608344980.8 522080504.3 1010677713 886665210.1 663137426.6 556587576.9 936077032.2 905864621.5 43745026.18 44159826.62 945637772.5 806368362.3 2181723753 2346913231 1906433329 1872752623 5982996679 6752586641 3343859009 2986051023 1011099914 2863737121 1073950.898 2376773.246 496640.0076 2343796.617 2462151.139 584854030.6 588252997.9 583851990.2 591071284.3 577033452.8
Nicotinuric acid 1760085560 1644978380 2133882609 2003325854 1685990799 1455611037 2071580192 1892360182 2103993787 1861470035 1964012579 1768639880 2082263742 1885218210 1979706414 1754476487 2179103569 2072327505 2066439962 1837537888 1914078053 1641347878 1606291531 1360562405 1955428831 1922889990 1155873535 1164081617 2429406423 2054590354 5366442084 5043502458 4470793790 4046866951 6300453569 5979377749 6222412994 5649820574 7075471595 6643931797 1743066.806 941090.2991 874913.3128 1296803.465 1374926.231 1259523649 1239408268 1288803809 1299993480 1323626141
D-PANTOTHENIC ACID 1649732034 1511622837 2917333699 2865407217 1326914117 1207977674 2124832380 2041171926 2137559847 1849103612 1591039474 1546515089 2004979347 1779621076 2379034278 2082998040 2107371329 2067115460 1843650966 1571789741 2209498255 1935107202 1278462174 1088234868 1783039245 1733512919 1264340396 1262823820 2384999668 2063493716 3475919315 3122521328 2017928124 1884926827 3508680236 3619299486 5712123587 5463348928 7096354069 5483732348 1089626.881 465045.6541 1246387.466 618091.2196 689227.7686 1314008446 1287339002 1320156068 1302293655 1370164607
Xanthurenic acid 882374613.6 773198472.6 1821551414 1661740325 633644055.8 541473864.7 848344978.1 778953911.7 1597751505 1230423901 743862907 675947744.9 784641002.6 702621178.2 1743456476 1584898362 844125654.4 796351261.4 980140238.5 889930216.4 1361973535 1193657087 1189501492 1037556643 1898940162 1837451727 495552073.1 490316986.3 1601730510 1393225933 4624382650 4419753033 2407421786 2204406420 4348360479 4084377911 5506468215 5063032377 7208937479 6960134033 149182.582 178677.7262 206048.4549 136118.2907 154658.126 978709976 981795838.4 988633245.8 966089225.3 983338757.8
5-Aminovaleric acid 913675867.4 899121484.9 1077300238 656316563.2 738286338.9 593119248.1 1278410068 1070046872 1009261668 998044016.6 583222132.3 576608498 857488071.4 873014540.3 643166249 657056596.7 702305982.9 677572533.4 1011729968 980627348 1138594262 925531062.3 1161094107 1079883277 1123071412 1235973347 789403649.6 724129931 1053996401 729944823.7 5882329947 5606967335 4364052108 4137068224 4293902551 4320339518 2301751390 1968382741 3820222653 3858697087 4968896.612 2685802.291 8503103.209 2916306.358 2406396.417 1839971044 1822177503 1872134711 1719892453 1905111506
4193 886998865 874533643.3 1034331710 616579614.5 711164753.6 567763346 1245219326 1035801241 969303720.1 960007908.6 561988838.1 555078235.3 828702085 844014753.8 616167543.1 627432232.9 682298719.3 659757409.5 981529971.1 952083940.6 1098484893 890613508.4 1115806809 1044106425 1083996324 1194917590 765056490.3 699113843.8 999756594.4 677514370.5 5720351043 5457687598 4238947943 4006253642 4142412091 4163352917 2227918043 1892280055 3713776093 3748624205 3133196.803 1740690.565 7527351.986 2043518.481 1474652.892 1798033997 1780332027 1829706681 1678900940 1862548144
Isoprenaline 726450586.7 630482294 891006584.9 700374913.9 953786935.2 704883889.8 1099850973 798169911 786206759.7 658886345.1 988357334.7 781885230 736789822.8 1149576130 1172055262 427123619.1 569495526.9 594175013.9 1169071947 423025493.5 628925874.1 513045881.1 508589020.3 519654740.6 977429293.8 563524776.9 624620693.4 417500510.7 865095976 789022242.4 5414887164 2431501649 1999656330 1661987016 3559054352 4576847935 3343760913 2251070815 3041999833 4202611634 687176.7229 609712.8807 811224.745 586544.9054 706545.3752 409969388.5 564738737.4 696956603.5 569765659.7 385360975.8
Adenosine 136800563.4 125630886.3 198279832.9 191761143.7 65262910.09 56232252.52 201448937.3 198398527.9 238879054.1 176725908.6 144426097.7 114219492.8 315346951.3 265135672.1 170444143.8 152926091 149968182.2 147256045.5 205784888.3 179182961.4 292037381.1 250371083.7 113762752.7 91493422.74 182790750 178661347.6 87564893.48 88112153.72 244440817.1 203637476.2 2733276876 2678888751 3020957340 2631048261 1564323683 1568520504 5488543255 4658923121 1783858354 1616034577 1197811.19 563150.187 1216388.502 738837.4392 731006.6837 1421371225 1410580297 1504244980 1497080527 1515434698
1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione 4708067308 4393705880 4358592848 4243808923 4553042246 4006764023 4032390792 3730415402 4006760276 3367497892 4590981604 3999143956 4681800420 4225293028 4014210740 3688025792 4394428896 4021680883 4576622979 4071142055 4150976286 3541645839 4454789140 3741856960 3968908270 3973869298 4014255258 3902280264 4496389545 3800425838 2312444142 2172947650 3535968710 3429764605 2390154621 2338898932 2740543330 2733867083 2315898889 2149524796 2440543.785 1283373.168 2119083.566 1912949.868 2094504.214 2347817301 2356389372 2458560283 2335566612 2435777759
5-methyldeoxycytidine 600954183.3 583983439.9 1301188802 1248859927 7884488.03 9324025.836 721829344.3 605690257.1 987516103.8 1031451641 825040758.8 904004517.3 653164039.9 653169682 1121189360 943425359.6 551523560.6 477554081.7 740357589.9 635402356.5 884118056.9 710743903.3 757690477.6 655668494.4 1161942335 1038991345 52586355.77 51077207.78 1108564399 918799374.7 2813581702 2902515278 2298447678 2312487724 4096574812 3272332524 4017326429 4332189212 3461619675 3560684443 605695.6497 268521.2906 587118.2308 261381.0583 286300.3366 520733566.4 522647908.9 530376910 534839243.8 526260760.4
Citric acid 928371589.6 868650962.9 1003329859 1010482857 417966421.6 385035317.1 1411489962 1414476323 2990521024 3270696245 840498235.4 1065821274 1027900976 1009025533 929431041.9 814667603.6 662743932.3 650462931 1726963153 1654475578 1768507052 1747063325 1190505055 1256820922 3729368555 4322717986 662921129.5 898520031.3 632800867.9 641168268 343158665.9 352375151.6 477576935.2 437405392.5 577402687.6 560283316.5 255058031.1 313315061.4 310551551 387713781.5 290938.6644 365863.3837 319158.6858 344858.1322 336524.2021 666228183.3 662874140.2 631348407.4 765630300.9 640327150.9
ornithinoalanine 677775564 349362909.8 747920888.8 684517366 560585566.3 367325660.4 403592982.3 357102044.7 401974004 515959385.1 568634147.3 502646970.4 357955030.3 310839779.1 622895843.4 563122376.5 635401292.9 449778148.3 437619564.8 363808521.1 515210804.2 613874496.2 498951008.4 367705450.3 977762967.3 632582328.9 444860272.4 469996380.4 642568868.9 831064174 3448003095 3320486435 2455705761 3747132385 1585884569 2451264026 1622678905 1776601885 1477498045 2015778835 498144.3781 781182.2237 660865.9151 1093389.851 639641.324 476654603.3 388883535.4 436385029.7 364594030.2 616051633.8
5-(N,N-Dimethylcarbamimidamido)-2-oxopentanoic acid 652093268.4 318776733.7 675599600.7 612620205.6 496411218.4 331447313.7 318509315.5 271674513.5 329845005.2 466794183.3 475740087.6 419088899.8 318370365.9 269758425.6 565756514.2 470766876.1 579977007.7 418344657.6 354879394 276282478.6 411455890.4 551189071.7 435064792.3 303773550.7 846010014.7 468975111.3 395259993.5 431561410.1 557075488.3 741509939.2 3163682321 3065397076 2208372972 3587655518 294944270.1 2315773950 1446728553 1607303935 1392880238 1893580791 594498.6147 780562.911 282452.4928 672434.0073 319342.175 415629065.4 343437458.4 396629271.3 315359854.2 545473387.7
Acetylarginine 831164009.2 811435264 3119518.773 1041535599 860930701.7 758162795.4 1010730752 916138499 1187407604 1160320873 1039977870 1005588525 955051028.8 988646228.4 1076235413 3309382.091 870539826.1 856258078.7 874614154.9 809685510.7 1096571544 1019012814 930528699.5 795494534.4 1240263708 1206008406 786854245.3 823484437.3 1039567216 929293822.4 2353281654 2329054684 2426641.326 1679498195 2789907439 2810726939 2776843483 2600181182 3562604124 7787764.802 860367.9425 208845.3781 39255.52873 403394.1443 557889.7685 849117907.2 849108793.5 859241215.3 868010651.9 858930600.2
Valine 448611787.5 504026816.1 2126281080 2088268272 795761896.2 707997470.6 1192776206 1149783539 1133988370 1049032294 836873230.4 892813546 1171401632 986273163.1 2122525581 2066312501 808968259.7 829579488.6 1137293139 1032336419 1335948374 1141652170 576397213.9 475165937.3 960887039.5 937622255.6 397613898 510503567.9 2766111540 2577746855 1950052322 1615555580 695033495.2 708147437.8 1265738996 1223350074 858217194.5 810233415.6 1865582194 1542710984 15122819.9 2615010.054 17646927.06 5281872.371 4626970.06 3014084268 3044191572 3344819216 2798119380 3291047077
N,N-Diethylethanolamine 1712913309 1578836866 1410652359 1287859958 2507704063 2458300912 1553176335 1398961215 2303108722 2356539974 1710344988 1602115360 1780844555 1816393146 1315217599 1280344579 1421172707 1380413383 2018126008 1882399005 1207592420 1076380072 2281470522 1956651745 2557937809 2696789437 3305691570 3390663283 918705191.8 824260796.1 1028586609 962993654.7 3015649740 2762838177 1292324769 1189184951 3046410580 2927718981 2513573236 2505555171 2079346.168 977380.8134 2210434.537 1512815.898 1433805.609 1093177778 1128976538 1133497094 1055627485 1061652440
Pro-tyr 424191363.3 320742998.6 734810862.6 701033169.7 366121841.8 258804030.6 603694918.7 476348309.9 832944822.7 674169045.1 380479146.6 282408002 567283591.5 487682297.2 623196687.6 500921159.5 508632963.1 504040576.4 643053624 615050328.1 677085346.3 561272455.1 459704996.6 372023768 824358434.9 719018531.9 418240173.8 435054898.9 817514182.3 749951295.5 3008785709 3140024449 2081466378 1918115182 2815025656 2621477880 1632751189 1598629699 2757377726 2487135724 82565.00104 63209.24946 104032.5484 43153.76253 45684.34078 416172965.2 400250036.8 394502746.9 406785388.9 426265141.2
L-Isoleucine 1559081970 1266756264 1669828050 1562272169 951142518.3 672549395.1 1847369301 1678401756 1495004086 2314316406 1130136880 1429904345 858550713.2 1235623567 1261162337 1581794485 766539182.9 772735227 1710879402 1564243760 1600146448 1219433174 2037641290 2440815842 2831116752 2663451452 987995724.5 965010188.7 510690943.9 405859965 694309318.9 1308014919 969531155.9 835964746.5 3072174504 3215887606 3083489285 2854327661 2415018803 1953273268 1222783.142 562329.264 1246230.879 757842.6825 786761.7749 1122140072 1198233453 1373964331 911962157.8 1225428562
3-Methylcyclopentene 970467434.9 944611737.6 1565171229 1494753223 1284292529 1139841956 1473550755 1304559592 1781381288 1337423882 1121747215 806662257.7 1208143673 968714649.1 1298142135 979925388.2 772647391 838942471.3 1160264417 974469485.4 935521863.9 767803587.1 1299699004 1022876679 1657131172 1591806443 1562665079 1368917126 772189786.9 572562103.5 1185996261 1072667995 2510944396 3015149695 1696206652 1475110549 1319653130 2238183753 2655580140 2883979080 857875.6307 426537.4868 497437.2557 306635.4558 383964.7352 439523970.8 444594252.4 470852426.4 484404922.3 461617756.9
Cyclohexylamine 960633423.9 934385944.2 1549721294 1478450236 1271207189 1128222132 1455802942 1291310988 1761757301 1324781595 1110929282 797837788.2 1195028527 958514802.6 1285299576 968263475 764974907.9 831428412.7 1148529881 963664734.1 925871911.1 759843360.8 1285036323 1012047244 1639197063 1575734476 1546196677 1351196416 764856830 566774798.7 1175656183 1063532510 2487870998 3001925839 1684432937 1461333194 990719096.2 2218895520 2630211649 2861375708 713215.345 295499.1262 397927.3311 509568.2646 271620.4091 434813196 439940569.8 466233282.2 479614394.6 456849061.1
N6-Me-Adenosine 462271210 356904336.3 437299998.4 436161826.6 548445482.4 421274759.5 518368788.1 535400256.3 1020592363 786272535.8 460852478.1 474207136.2 286429436.5 606680835.3 409757338.7 465672794.3 545551714.4 549059835.5 351475152.3 390097543.3 542807789.6 495905527.3 598798032.1 499415400.9 927594989.8 942254093.6 297520491 39942915.59 394333831.9 452593576.8 2935852662 2873494956 1179302233 1214391068 1457742133 1390216676 1422253462 1259332352 1313900442 1252372203 366624.393 90648.61124 410697.7974 173478.3081 98175.00975 290429045 357267774 515781227.4 494984943.2 382604083.2
6-Methyl[1,2,4]triazolo[4,3-b]pyridazin-8-ol 461160806.5 466157256.7 858937892.8 893226690.7 720331655 610356687.2 535853474.4 474294791.6 715302810.4 555030430.1 679149893.6 653218512.5 607314145.3 522640735.3 789567667 727336505.8 806814377.9 586278131.2 531763132.8 513688061.6 743896366.4 599491453.7 589614724.1 479734607.2 772092388.1 767828941.8 489448756 537686680.3 874823335.8 752019852.8 2936817606 2962699848 2173289102 2284185422 2596992794 2625408062 2468245249 2340057558 2500089621 2325917387 541424.2985 894062.518 1845226.479 586927.6639 416548.4851 479437461.9 489973289.7 503394332.7 510180773.5 484911402.9
Cyanohydroxy butene 15406013.98 15470480.8 9552021.787 9026695.582 2645465.198 2676892.245 24970965.71 25135728.52 15386324.94 16431888.01 1787465.969 2024694.769 17109795.7 17972365.76 7624697.801 8163513.842 9778287.655 9562422.556 9785606.746 8992444.153 127384316.2 116318729.1 9420586.642 5438041.065 41482359.31 36315592.16 3357167.322 3004715.8 14577579.79 12720859.85 58600569.98 56949862.94 38216874.41 41718455.81 2927016352 2914945374 43636216.97 45812504.48 114265550.4 110075417.3 1577636.329 1684928.352 3196522.984 1674433.132 878082.2358 121684503 127352302.2 135567206.6 85716916.72 125451166.1
4-Pyridoxic acid 614969423.8 609284878.1 922445847.8 910577174 159537556.9 138581213.9 742351007 675251732.9 963848528.5 700541166.1 120909003.3 98938209.6 894765605.3 632664710.7 812797808 852274954.1 619998673.2 612289403 713344595 692027751.2 916030752.6 922771580.1 766762192.7 587852462.1 1000049786 1027678481 111378301.4 112505231.7 763075668.2 731716266.2 2169679223 2128961601 317547478 314697205.8 2481138600 2591798312 1951089124 1813328058 2787836776 2835174871 2600496.728 602389.1566 3505126.62 3374251.374 3343826.621 429983739.7 418515165 414969775.2 407636540.6 438580006
1-(beta-D-ribofuranosyl)thymine 841956282 816235527.3 1638744108 1449237016 985870684.3 929628542.5 1032878774 944005531.3 888458903.6 830778860.1 522035989.7 512049664.8 1057591081 1009872905 931739351.7 892215856.7 696541351.8 713170125.5 768693576 740766875 1332479187 1198194809 1266512669 1116021997 1054776890 1085966887 850256832 819587233.9 1217087917 1107551636 2047390234 2077025719 1847620580 1756624151 2570553688 2608342305 1748370787 1989143731 1299988572 1382805432 1334163.864 408362.2983 1276222.209 578201.5873 772888.988 812695046.7 823155858.1 898429644.6 789534158.7 876548063.8
1-(3-Hydroxypropyl)-2-azetidinecarboxylic acid 30316484.86 28190116.65 50112814.16 47512184.18 50457510.84 45008048.07 31407276.18 32135147.35 72148849.55 55505275.59 39231459.04 33128612.54 29699247.53 27013655.68 36391561.64 30539729.74 36111627.29 32792210.85 34671793.12 32202844.5 58364103.86 51787675.69 74828942.42 62316957.8 120801762.8 113024855.9 81397736.94 79568054.33 120831257.8 100049150.4 2446373575 2299764115 1363420502 1274154741 1065289575 1089575140 1207216829 1158269169 2662726447 2499935738 1201798.581 594379.7873 707899.2465 830022.9717 1196926.583 251534882.8 248555037.3 249695821.1 257021755.1 255191484.5
4-Amino-3-hydroxybenzoic acid 490265854.8 439452768.8 824683713.2 652832554.8 11889594.17 9695709.157 573330073.1 478078947.4 731177475.9 649674641.8 4138024.239 4070544.264 561915829.4 506875401.5 635860363.9 562615199.4 484390209.5 448408259 651721891.9 599478860.1 645329305.6 559435696.3 433311730.3 423872749.9 742484848.5 793598208.6 6149341.371 5750308.388 976192675.8 829287308.9 1434393199 1359287947 24587001.4 17031345.57 2604942548 2278914829 1313958058 1278021532 1532811673 1424339744 1070492.537 174066.7623 558348.4698 999121.6491 921448.0833 350218134.1 358913452.1 383867240 388649561.2 364580658.4
2-Hydroxyethylclavam 404243108.6 362780409 538331404.4 523956849.4 42334115.99 40785835.96 479269333 442748496.6 686903658.4 534396037.4 52473110.35 39394212.34 425797067.6 356869442.3 511250833.5 438944951.1 541552924.3 510451783.4 386358430.2 323593216 640171790.8 552462236.8 439482658.7 363202804.3 656931384.5 637066897.7 36959550.93 34252319.12 522702701.9 433197357 1525023066 1354293211 93236713.87 85082079.58 2059104238 2220381410 2289035953 2069897218 2504751798 2133357394 2280075.079 975062.4683 2851283.959 1418567.159 1483977.626 302695707.8 298226304.6 314443755.8 325705121.5 324282148.8
glu-leu 288672100.6 253521244 111858441.4 115850374.8 80053320.85 69645003.52 310521373.6 302631958 281355392.9 214698687 211847708.3 179279226.4 245233097.4 219556617 294021963.7 242666464.2 112325971.8 116099794.4 281321529.1 243135427.3 232713326.6 201938299.4 334272668.8 273488005.1 424849681.3 414367877 125319380.6 127321290 104619660.5 83891227.29 603560361.1 636545740.6 1069686565 1012891181 777285523.9 892784244.5 390444326.6 556145497.9 2734467682 2187722783 181872.5299 81151.45907 312971.6772 144300.6912 142227.3379 221042955.3 217749428.3 229765815.6 221949555.8 234962203.6
N-Acetyl-L-leucine 647803357.3 627356449.8 428697870.4 441584017.1 532671032.5 451392575.3 390514368.4 358185381.8 801428855.7 693539797 454086243.6 422752408.2 383749188.6 349078221.8 391628035.4 351159690.4 588585320.2 545699456.1 722465004.2 659620316.9 466095147.5 399206297.6 677403626.5 582470102.3 775977928 760124290.7 338980641.6 339725053.3 461273145.6 399363341 862533764.5 795761999.4 727458979.8 705945502.4 1067537127 1063603868 2346030152 2089881108 2615519464 2413761817 573569.5169 447388.4815 1008786.334 541261.5751 561992.0649 328738877 326027479.9 353072084.5 343553039.3 355938726.9
val-asn 506585094.2 528785852.7 540777079.6 470806594.8 396393708.4 786388208 349893892.9 345133215.3 356205391.5 590895841.9 1809661557 2304921802 224549107.7 187420567.4 297902243.7 706001368.4 136894685.2 1014575002 300663780 405867893.6 554374847.8 560281036.6 866425198.5 763791936.5 496485532.3 551966894.5 72144600.47 476489370 465548878.3 627792212.1 2424493100 2295341865 1869325429 1690179309 1448606041 1648757179 1950656275 1851685155 1493219275 1435656308 505469.6926 626309.3482 647443.1976 763268.4653 682675.7597 416310884.3 5388009.05 391964768.8 225938283.1 410604004.1
5-Nitrilonorvaline 770128085.6 725731721.8 407331983.7 404076826.1 613723495.3 576224047.6 728155179.6 673208398.9 630783565.4 890967129.4 397946571.4 23546820.96 513045741.3 728383014.4 441345923.6 423520469.7 468417910.8 447281012.6 779146547.1 747120441.9 643685433.1 627309822 4360916.607 4322874.976 638567374 802016512 723645903.6 729870057 506469939.3 445156433.5 1296846746 1295729706 1165855102 1175698425 1995028000 2411393954 1648680465 1537576354 1539439763 1945789619 1380249.557 508598.1573 1675018.542 1018589.919 1191576.676 572495116.3 570599493.4 580626255.7 557643183.6 584303401.9
4-Guanidinobutyric acid 796939681.1 748563728.8 409386861.2 408854152.5 620671006.4 584849066.8 735849084.9 679900187.7 619422242.3 896832063.7 397932579.9 379339235.6 515984076.2 739785777.4 444516213.4 421694493.8 466428433.2 444881372.3 785337712.8 745537445.5 652129098.1 635397461.4 2746522.046 1587496.7 640265187.5 806130802.1 734002978.2 739633205.4 516952991.3 445256096.2 1309545941 1334715596 1180071270 1206473472 1985504128 2372525576 1693808582 1567054777 1515222075 1948936929 1277204.839 943163.3754 1333858.176 962722.7674 1055766.099 575869317.9 572529674.5 578938801.8 561803966.4 585412048.9
Aminohippuric acid 669459179 534062446 1315265730 1243596054 783707290.1 694540141.4 732370477 774107278.5 1132082666 916366441.9 746269379.6 549483010.1 788180428.5 627613057 931060671.4 812615207.9 698377986.9 757447099.4 901972308.4 800032017.3 890015234.8 734578585.2 693380322.9 528819546 968938345.7 922082894.2 656227429.9 568783241.5 1370404017 1037185525 2067841918 1941597157 2410377740 2158857144 2397391345 2412772994 1465600539 1313414221 1780453092 1652419724 179420.3492 89810.04596 323756.0696 715851.9879 86796.98655 618980696.1 616034702.8 576397882.3 609785909 585575739.3
WKK 337976825.1 289979135.7 541840390 404188959.5 346026447.5 255742619.3 1255737.131 10495020.81 3468016.686 1422645.833 1015691.376 2186263.751 309724078.1 345401748.7 330813763.9 341087891 409519580.4 343078192.8 449265025.5 336453119.7 562300379.4 3586879.942 7314978.228 6363857.657 2591469.731 3243663.686 1241166.25 1015484.153 461411474.6 404099475.6 1124727724 1292553448 979181980.4 1128014855 1667326849 1733168553 2796813005 2664921165 1630414558 1879054072 290198.963 140672.5516 390418.4937 132195.9525 198678.5832 266054048.1 2949802.023 247824036.5 266929748.5 3177839.763
N-Acetylnorvaline 191849321.5 158850293.1 409638323.7 324062757.2 227366583.2 173618465.2 367564098.8 349269597.3 399028269.3 344674165.9 129277643.7 113279994.5 347487397.3 316946271.2 300502839.6 258435368.2 176206026 191107603 253985719.3 232473463.4 574042435 450282514.4 248367195 215017663.4 378637870.6 376673990.7 160357399.1 170919692.1 511713020.3 386910306.8 1500046529 1424240526 693472468.8 654314123.9 2304627171 2107782917 962687412.8 837781240.4 1230184575 1141356389 775749.0223 671410.8641 1945563.26 733851.3501 1008560.069 249600024.7 248702368 249038213.4 251105916.7 250685416.4
2271703 269618173.5 170944519.4 510742495.4 475367156.6 294615822 315013509.4 324291591.9 288570727.5 341298548 306016986.4 209577791.1 232419652.1 306081789 359153858.3 288492713.3 263900838.6 178925951.7 222624266.4 285507201.9 326461757.6 501324920.2 346517158.8 295246226.5 194459059.1 328973509.1 347692121.2 198308879.5 256360077.7 396339191.6 430907555.5 919835557.4 797230553.8 942891444 737162565.9 2439659761 2416206514 1088529091 1204608689 1873129761 1788639965 292969.355 210941.9778 489904.8882 274916.8382 260193.5223 266498715.2 236926836 245972391.5 285235184.9 297071387.3
Leucylproline 526034074.8 352052388.7 590927030 670772280.8 289727910.5 288703258.3 787245754.7 802975147.2 825884510 698188783.1 488210284.9 282305582.1 756493004.8 714829629.3 548338478 482179799.9 566158488.7 518444657.9 758504440.3 692224340.6 782227940.5 699035330.6 810731732.5 714228115.7 1111852530 1356756315 410462424.1 408928637.3 573920484 482548903.3 1589154395 1527954716 1142152136 1284106695 1829569698 1656797638 1343379580 1186517273 2240004661 1924499865 107056.5741 64148.18186 196947.07 79543.01111 73179.69927 351072984.8 356796939.3 362141460.4 354644711.2 350536695.8
a-Lactose 1100442546 1224734693 887989846 860508124.5 1398222489 1270176506 901820868 1137516692 1073574511 1300027743 1116476711 957480504.2 851633540.9 983489431.2 998246828.9 1006998088 792564126.8 880935437.2 1018515787 1057404147 1055852567 1238964917 1267716323 1182014605 1166149636 1261295254 1227041701 1147838374 585994227.6 612258562.9 1223418666 1202987705 365527999 1748922682 1464362804 1318392313 2381906781 1903183244 658550901.2 691729210.2 13258854.78 1110783.628 16861995.8 4141594.028 5828450.871 1510077035 1254664452 1182858535 1305351706 1696673273
1774244 108267463.2 102872249.7 287057063.7 255710642.1 233178685.8 207385590.2 122346365 103809584.9 191325131.2 141992600.6 347799110 316849701.2 145069320.2 149566669.5 174035533.7 147915554.5 242240767.8 199177607.6 74438770.72 74190283.23 166675710.2 130163151 139300052.9 128245594.9 152956247.9 146044766 230148754.1 218452033.3 278815797.4 241933646.9 2166744021 967955571.9 1217071635 1317793681 857773341.2 898377684.9 615771275.6 493534134.8 640120532.2 638449846.7 114093.4916 220526.3083 161336.4949 175398.7512 123066.3083 226430304.7 228385191.6 233631219.3 216189885.6 228732590
N-Acetylvaline 308714184.6 260789201.8 521449502 519019551.9 316705635.2 293791859.1 504573013.2 485708615.4 618575160 536481911.6 195909567.9 168906524.3 487011738.3 427787723.3 359257803.7 319633431 338898862.1 313674308.6 479003031.4 429629438.6 589305874.6 517663030.9 451165791.8 373762730.8 641037072.1 649971244.6 281618528.1 283249289.9 615227051.6 531929285.7 1490699991 1382872445 1356651234 1249360913 2145216631 2057569075 1247243872 1124764365 1027953002 987091931.4 996984.8986 630582.9187 1719758.529 545277.9493 437670.4603 328770125.3 317341416.2 320511484.7 315776733.3 343282178.4
N-acetyl-N-hydroxy-L-ornithine 505433719.2 531011599.5 304780572.6 275716154.3 469156494.4 195264486.1 380075072 370423468.1 408339200.6 652015750.4 1566957183 2052507142 101113197.2 113579989.1 247602258.3 783600300 1355394060 178640899.6 80764516.81 478175918.8 33198418.13 46435415.85 798059264.5 702768512.5 28551378.37 38583820.91 308128266.4 490078783.2 321270116.4 420623258.8 511594681.9 277929098.5 75010011.19 465026562.8 389875135.3 375878321.9 88668453.3 1806730718 415627532 1453507430 458481.8087 681336.7414 956898.3559 403523.4373 576504.979 18860002.6 401350897.4 396558723.3 447393089.1 433814011
L-Tyrosine 708918659.7 946805229.5 665578695.4 613957450.8 989058842.6 977770295.2 906438972.6 1459986531 829637510.4 825589742.6 837745603.8 813144023.5 676035569.5 769542476.7 783544032.2 775709941.2 663975980.9 453943368.4 734116026 733930100.1 1400835812 1467567267 1250710943 1126322581 885333702.2 1088410402 938734412.2 1056231220 564487230.2 565861688.9 835108551.4 2031255084 1484143266 1692375757 1683295886 1743336231 1032441000 897012120.8 707544489.8 1069438909 1629955.756 1148949.967 1645352.09 1156947.945 1584762.149 1086103579 1331121597 1614321001 1102560773 1129078575
(E)-p-coumaric acid 717362502.1 942361480.9 658434392.9 603082612.2 979144839 969642035.6 890830669 1449567999 820833842.6 818731830.7 835391921 808632690.7 673883675.1 756989234.8 770021032 770304272.7 659857328.2 449230140.5 722215192.3 724639451.8 1388283375 1460352303 1248518517 1125906010 877984741 1077524626 932697649.9 1051864644 550143209.5 557482907.5 813879094.8 2023937928 1468523600 1674067828 1648194785 1745174959 1037695417 887231337.8 699552782.6 1065832516 1426708.723 1854881.31 1355413.723 1877251.195 1576617.85 1087419511 1331653117 1617934512 1121258685 1136215925
pro-phe 371658732.4 485669329.6 1055221587 594347720.1 548634285.3 343579928.3 905745833.3 511229059.3 462456100.8 389433027.1 462306073.4 565550590.4 586890042 785236789.8 720290469.4 593299686.5 448290392.5 600040887.9 410120641.3 359453792.4 555965653.8 487382958.6 767771957 633200768.8 578520392.7 553505479.6 348629217.4 340660379.9 653662935.8 538809361 1754523810 1471713760 1263465245 1332382494 1849020945 1558858602 1738469308 1551996928 2126985011 2149457754 320151.0585 188329.4505 374677.0065 240680.3418 60378.02291 397976527.3 350124740.8 504610707.4 523124719.4 569828257.4
Serotonin 64853026.4 60221755.33 103800898.4 101655053.5 63825740.86 55915450.87 71193988.14 62657759.96 120606116.8 84765426.63 63094834.68 44445575.69 49525718.02 42604224.6 71024734.03 60010372.88 80671980.16 79839934.58 61558338.33 75522833.92 66216079.91 50464606.64 75838103.83 60721364.36 100501394.7 87877904.58 46567774.42 44691069.04 92015314.55 77934585.71 1947078771 181877754.4 178249540.4 1059410030 218246088.8 204565412 176245435.6 154387088.7 165438708.9 155648616 1418871.239 1014193.827 2874797.103 534419.6306 1148959.655 49943362.33 47984237.96 47493214.23 51032108.09 51317287.07
5-Hydroxypyrazinecarboxamide 432179751.5 390829720.2 589162356.8 571777073.7 403746714 375488944.5 579571391.5 553629420.8 659493256.8 524568248.3 375802304 331430437.8 555736415.7 513348423.1 569743932.7 497636194.6 439907954.4 432988964.4 665418396.5 609739376.6 544694742 489337389.3 485985740.6 416982846.7 654944187.8 633681686.4 314312369.9 312753458.4 613373265.2 508845242.3 1301777823 1225460730 1027532908 1043684031 1299783194 1283989655 1160492482 1123508605 1906380216 1757473760 165378.1522 165369.676 480508.6666 267811.7263 145405.3287 342058124 340365184.8 353583868.5 344153089.2 356112944.7
9-Oxononanoic acid 169350443.4 154916482.9 474453314.5 438348757.6 413286107.6 366637491.6 309185710.1 290906313.8 274364306.6 240292300 123082698.2 111457430.8 414684827.7 339079210.7 294235209.8 258643825.8 100501488.4 96116737.84 250146646.9 234691275.1 433256451.9 371903778.5 287166577.2 251844929.7 451900684.6 443195778.6 100588698.3 102987801.6 319032725.2 271868343.2 457957185.4 433293755.9 778177481.9 722100943.6 1826526235 1829189444 330134703.1 283196266.9 603667611.8 567706243.3 3107126.48 3704227.226 2435457.941 3365164.737 3151156.234 62011157.84 60248721.73 64000110.92 64266987.9 67332874.29
histidinol 161229379 150871801.3 326749601.1 129736406.4 227590113.1 200524272.6 65860857.66 94377237.6 112634502 68387417.35 498867731.3 446902172.5 168645995.4 83757505.43 189313384.7 112093116.2 258366103.7 209487231.8 63156174.33 40986307.29 233659615 178423896.2 188471018.7 136125605.2 113434322.3 110525449.8 220881584.5 208730599.6 263620067 227828488.8 2025056477 1065444169 1129844574 1213560479 390724460 495752668.5 285012142.3 239564886.7 291552889.9 203202317.7 668722.9595 918415.604 1233763.675 1091286.356 494629.3944 159172645 179124787.6 200442837.2 217688664.5 200002459.6
Diethylene glycol 425976071.8 396396208.5 579964034.8 555220570.1 313693370.7 288548009.9 611206473.2 551410474.8 524226058.7 480826304.7 185737659.2 170821072.4 239969574.8 225004112.1 266009748.6 239207943.1 192714863.7 184366535 303821775.2 283229270.6 506343555.8 437558255.4 381092066.5 335905210.4 389421498.4 367842778.3 1707633630 1756027690 657192119.5 559090881.2 454275339.9 417445785 495516786.4 454434674.9 539943074.4 539666262.2 561091882.8 507310959.1 589321012.1 561817719.6 7734389.337 6223057.662 7812632.775 6135631.08 7170152.853 10465269.74 10820334.82 11059485.1 12806067.2 9928302.819
AL9450000 345233153.1 408696796.9 1808617635 1317040494 55361098.43 101561042.8 148547176 170486798.9 153487152 324649246.7 155303712.4 1767889509 1371166977 191616311 1317333658 303603397.1 257944525.4 202630616.9 102835047.7 52957602.78 734720191.6 284053502.2 164575649.5 262617169.3 407786546.2 1328634537 298081452.5 360572470.7 130414889.4 94227095.18 1219647078 186675282.9 91822910.88 318975042.2 1142855224 1127754013 127457680.9 178294349.2 300698357.8 1030174160 149739299 302306070.6 258337282.9 131491893.2 409994466.3 2001395255 101506777.5 112628241.1 1324790545 170968028.7
Inosine 418523457.2 238493558.6 701427517.3 497497988 3903907.027 3553472.071 490486838.5 457189024.4 858944905.5 633403794.5 597378656.1 490858743.8 643676754.1 308729473.2 374250520.1 330176375.7 319363986.1 199653528.8 613880692 570680262.1 517976508.1 418885555 427892338.5 385469668.7 716498488.4 656632065.4 9669618.059 9258076.243 708977798.6 414840972 1569037103 1472029191 928404335.3 550109598.9 822248212.2 955002417.5 981183003.3 848628291.5 1016827485 996530672.7 594554.9798 450327.1347 526843.2285 592628.9419 490874.558 1512545827 1488615684 1447333830 1519008165 1495804294
QV1MVO1R 208273967.6 194924006.2 275269679.1 265972759.3 457541667.6 431717457.7 349108836.1 339635976.4 346481699.3 282035197.7 578298092.6 490276291.3 328990582.8 308928008 228067296.2 204466836 391615766.9 380207836.8 211247792.4 196486180.7 453404033 419929690.6 203906886.3 176508382.2 238495938.8 240669379.2 392628680.9 393496111.5 357366374.9 301043898.2 1330699167 1286571125 1393900224 1334369695 1595200431 1583888344 600597579.6 580526103.8 814480481.1 759632009.7 261896.4743 184542.9504 321193.9463 166179.4824 171673.8465 330633960.9 323162802.4 329009791.2 327625987.9 343483694.7
epsilon-Caprolactone 52772316.44 52038460.64 69535304.07 68734716.26 36947823.31 33330242.21 48963775.47 48351170.26 64645773.63 60155750.92 30402676.6 28447101.85 43164549.04 35256406.88 49895321.57 34748083.61 60447328.12 54847207.59 47684392.7 30333680.39 67474860.96 53390649.94 57355315.19 49877564.71 71406168.55 68563060.23 54369992.49 49317300.45 67924297.74 58317645.76 1516945319 1424271218 538725024.2 119889230.3 300010119.7 294110712.1 139105954.6 96341664.85 445629732 407907843.4 19219528.16 16921231.61 16675273.93 18670766.84 19690729.97 60536646.6 61673659.04 64163960.96 61131977.34 61870240.06
N(tau)-Methyl-L-histidine 73943115.75 66951850.7 195166245.6 177728478.6 179656084.3 158371334.4 210855895 183193601.8 182609629.4 185243155.9 122795652.7 136055679.4 171527826.8 160340328.2 172585060.3 162950213.6 113018098.5 97440351.66 159091535.3 140614117.3 193924616.2 167935587.2 118969280 110762912.2 178050239.1 175492420.4 126383187.3 134488410.5 315565418.5 259162818.4 1127254999 1038542776 925414533.1 849113517.4 1137590477 1127544230 1139226455 1095170139 1411517139 1317340967 1023105.75 750232.0896 128789.7388 826102.971 969714.8166 114210867 115866392.4 115389381.3 121557083.2 112188266.6
3391 79136876.52 62908374.07 32917485.6 34471049.84 35498303.24 32146203.49 94214507.7 88736340.36 36934758.23 26572559.16 12486267.57 12599133.5 52970990.11 49650352.69 21540993.98 19777923.64 53787231.63 49177693.32 24873551.13 24882982.43 87102313.14 75737408.61 47947919.94 40662279.22 46179738.21 45429571.72 33391942.01 33269837.64 22692179.11 18825016.66 122438793.7 113823193 84780178.14 103282438.8 1490584352 1435298281 31856693.77 31273675.32 186941511.1 176720693.1 4601778.594 3504305.618 6332899.669 3969574.661 4266333.165 71348214.43 72167928.73 75751220.59 71379160.58 73936042.26
Boc-Asn-ONp 7041055.307 6255002.712 9847472.921 9743148.498 8439696.831 7102367.745 8218945.597 8792282.825 14323354.94 11658980.26 7688005.66 5387003.524 10176520.89 8769913.624 12299492.89 11987008.6 8710562.064 9746315.158 6938387.206 6295860.36 10131610.49 9785598.158 7891080.275 5806344.251 14493197.07 13198174.15 7793859.707 6895422.873 16312179.52 15094852.76 25531396.59 22970642.58 24849009.17 23588940.96 1454263526 16706711.58 23921238.07 20807244.92 24519323.68 21869545.65 75109.19681 74392.20813 90341.98936 70291.815 71856.27622 11042095.45 10730200.16 10174562.74 11090902.62 10805795.85
Hypoxanthine 379793762.1 341198775 622664801 702264674.6 3299255.011 2139965.584 432004750.8 381050697.6 1275154.243 496116112.2 522805133.5 414052157.6 528261351.9 376102146.4 485096193.4 454108552 303768437.5 260698382.9 536753548.5 460616771.8 456426428.7 396715123.8 375165735.8 308708448.5 592900237.6 608992372.3 7339268.915 7765409.526 660592745.9 526143677.7 1249035172 1321410974 752564913.6 518362941.9 680744254.5 807369656.6 797578408 670102612.2 840657469.7 779859903.3 366231.055 167903.0676 296334.1139 135733.6516 131947.3626 1184519374 1275956448 1415347758 1355576541 1235519007
N-Acetyltyramine 68386574.14 55021706.94 33801302.77 38087870.13 34564854.78 28047993.4 85406921.78 79180768.98 39698788.05 31881440.16 11611179.83 8465776.171 54850365.79 46140870.12 19308525.08 17536050.34 46930800.28 43521019.02 27466625.46 24929022.68 80860037.24 65353023.14 42623441.08 36447537.78 44178227.03 42109722.27 30376005.94 29398938.69 22993856.53 18197064.16 122263403.3 113318239.8 80310203.42 113667971.9 1408097332 1363563033 46394154.35 42998507.6 175294976.4 173353269 92341.87878 123503.3943 195872.7282 136170.7752 134918.7615 65342037.44 66207860.28 67976897.39 65027001.03 66204098.62
Urocanic acid 320804858.4 283783324.4 272339314.8 268242363.9 268722406.8 270519299.7 531561171.1 506591083.7 376957150.1 594546152.9 19200893.23 22381217.72 389769369.2 388433347.4 242072583.9 232489229.6 237427426.4 228044685.7 371717431.7 338613170.5 443966650.6 547671657.4 6062703.95 14002545.95 663102540.8 667093991.4 421023862.8 421627653.2 230682282.5 211305067.1 489697340.5 465098872.3 463952121.3 448274296.4 1194144493 1165055187 740590654 730970760 935933995.9 901337238.2 2542769.082 3266069.353 2752253.828 2859205.628 2832136.837 294753446.1 315117957.8 368885166.9 362978585.5 349224609.6
Lys-Pro 5855815.512 424524483.4 486955426.2 483431778.3 7645025.522 443369066.2 534062304.5 548586093.6 1000320294 766965136 546651666.9 558161593.1 324275951 6003596.973 449680310.1 508575058.6 5591981.189 4786066.55 351500047.1 386401419.2 641439374.2 582349945.6 700605841.7 580100288 1076038727 1090034765 312170824.4 42422996.37 411050292.8 468760142.4 24972697.64 24325173.1 1217243246 18869020.56 17406608.45 19115403.96 15354576.76 1232542857 1275838294 1212270303 414558.2449 150152.5612 436296.6475 244383.2627 150063.9371 352192796.5 341682390.6 6963348.703 6671430.972 385627761.4
norketamine 3195669.858 2087249.561 19152080.47 18051153.07 19213315.46 17541538.14 110054.5541 98564.19704 62873425.93 50569715.71 1451561.631 1324450.517 88844.23573 483635.9503 5099499.884 5183152.705 118748263.4 107226684.4 78137917.6 66268846.4 457945.6885 455303.0757 31594340.33 27182007.85 109312609.3 104508328.2 36196104.17 39159171.23 297214113.8 241591259.5 1256848542 1173812650 467509502.8 433411261.6 7179538.109 7405556.831 322380649.5 286188700.3 7415806.875 6843842.317 74321.7298 28858.31249 51030.21386 27050.06268 26255.00658 43813324 44364477.39 44157629.64 39110530.88 43629645.01
Kanosamine 47800805.38 39843963.41 51647284.99 43347144.46 35997215.96 21542773.37 65005574.25 65969600.41 69026242.55 81609606.13 47459208.94 65696763.88 64642864.51 64342008.94 57729239.19 49457078 40478703.45 40671289.66 78219172.72 75757342.09 59097548.99 56569636.31 76132358.67 91954260.61 91148365.09 94561447.75 41687425.04 50219192.61 39123359.76 47326847.02 73731624.68 70275528.57 62963819.78 42679574.41 66768309.71 63958426.38 118531107.7 113618998.3 145449054.7 153268377.8 20952533.18 18442799.95 4995386.177 16844506.71 20417345.64 1184781431 1146402626 1161331839 1218332364 1240933627
Acetyl-L-methionine 312336774.3 282376263.5 167244781.6 160202669.5 367463359.7 325574528.4 201275593.5 180525643.9 486572976.9 404209294.8 147343584.2 130478469.4 163704781.7 147911313.8 94661274.47 80149673.22 173635562.4 162282063.1 359144838.1 314143267.8 277121409 224656466.1 347666488.4 292324784.5 501182489 494871974.6 148231361.3 152569494.2 158424547.3 128364169.5 239578447.6 224267264.8 153927781.1 142002734.2 490723025.8 465315077.4 579675514 565242341.5 1306445599 1193125663 189388.53 184042.5547 267119.3081 176081.792 187370.6264 132760679.9 133586933.5 141099139.9 142395645.3 138748944.4
4-[2-(2-methylphenyl)-2-oxoethyl]benzamide 162438457.7 159568600.9 196363336.1 197272140.9 231398398.2 212085135.3 280125037.2 249352197.5 391704956.8 333670999.8 329164713.4 326613092 252041368.8 239206079.2 177191906.9 153896868.6 352276008.8 342214125.2 219492718.1 197375946.1 325633291.2 285542225.7 200056727.2 173030610.8 327448524.9 327703613.1 191558448.5 194230016.7 249068966.9 226255936.2 1154655372 1211460339 873183430.2 890354835.1 1048424827 1156883544 1074051599 1053777642 1011340740 998656021 220819.7117 57261.21556 176054.3897 37231.15991 120540.8568 255491812.7 260029888.2 239003157.9 234843684.7 224706972
N-Acetylhistamine 231006671.7 222833301.2 466433648.9 478175464 214607944.6 215178949.8 289150647.9 280970947.2 216697273.7 222912339.5 134919411.9 139828589.7 307624249.8 320961082.4 252871353.7 246835298.7 176356137.2 174418310.9 232053228 232026454 332322639.5 332269925.6 353439580.7 297008481.6 271425624.8 279791574.3 225132588.3 234118311.5 395244850.2 353022281.5 713305804.1 665059399 479023561.7 468383437.7 1154893972 1120181418 539345526.6 497754942.7 570476294.5 525742015 230228.6588 362351.091 743376.4528 182908.0243 590927.049 209683470.5 219442618.1 218210938.5 230921690.8 199430928
Aceglutamide 457760524.2 445231742.4 1195290350 1176013425 608317480 579574356 849726128.5 812109062.4 842453440.5 892703908.8 484227494.8 449424560.9 745549034.2 767334941.2 1000689708 893669967.2 515336847.3 526546399.6 841750749.5 811971035.2 1120145132 1047457730 620624619.4 559297134.3 914601817.9 917947213.1 595106689.4 564763974.6 1067385846 1017335549 819244380.5 1017574013 965052276.7 952581466.4 1062556023 1185632256 532947814.9 592027144.6 650395271.1 632972505.1 1627366.349 1010050.672 2057461.763 1262468.314 1420201.971 640947472.7 643516092.6 662430228.9 642200818 657359557.1
Tetramethylurea 277275786.6 257266433.3 330157175.8 283059507.4 118164942.7 102208087.4 277426713.5 249357639.6 177366498.7 145466744.5 87107701.86 79871785.3 110228685.6 104732647.4 107112080.8 89831217.13 66622162.87 59275798.89 112430132.1 101190331.6 297727504.5 250455730.8 164618803.4 142353993.4 239371267.2 234760285.4 1175529772 1108157675 192315998.1 159544405.7 248764001.1 225432037 193778990.1 189498188.8 248768507 251701141.7 246432862.8 220658658.1 308464677.4 303631207.7 256635.373 127398.8646 137802.6841 277408.3301 120870.9605 17207502.21 16939093.45 16811680.5 17105181 17348934.96
9-Anthroic acid 1075564614 974402232.6 959559703.2 968834531.9 1125882943 938506903 898642362.3 872478308.9 843509416.3 758969461.1 1017263472 881238926.6 1020409343 1026216074 821431619.2 772249912.1 955967035.8 873934010.3 921656049.4 928471015.4 957065566 844798136.6 942024294.9 839335481.9 925661518.7 903066670.5 928089978.1 927085662.2 1027267001 875458678.9 739652743.5 629095158.1 901921199.2 811954053.6 843136697.9 748311906.4 700484724.7 631899154.3 607870612.3 551903399.4 293096.009 292986.5495 213748.4534 166163.1125 220661.5854 566826846.8 533182892.1 564796598.7 578632618.4 625345168.3
N4-Acetylcytidine 165145697.2 153177276.8 368674434.8 352548637 1170271.329 715869.2375 203044527 197287346.4 352278001.9 275805618.1 231899357.4 190463310.5 210594915.6 184551801.3 283959889.6 242548340.5 169710237.1 161173649.4 202127910.9 181918451.4 267913268.9 246309139.8 207004671 168983769.3 364957749.9 334890765.9 53864816.12 54875304.98 397342391.7 328762720.2 1010604840 959868010.8 697101709.9 673875404.6 1030749009 1240708033 926745050.3 856379324.8 1075586395 992528063.5 147610.11 110231.7714 148839.8431 110874.6496 158364.8751 186812973.9 184664323.7 181923489.2 181448474.2 186811192.1
Indole-3-acetic acid 317223413 293523370.6 450700409.1 433463578.1 471862717.8 413205724.7 360094289.5 336998664 425866645.5 405463614.9 592151986.7 540380767.6 458672904.6 420073787.9 361212341 342783543 731079980.1 703477252.2 351404507 327012107.7 381811882.4 333415868.1 306140484.2 270211836 445771356.3 447813860.3 187674560.6 201701927.6 571376161.2 481410113.9 1001677301 983093474.2 562369834.1 519094529.7 1107938754 1093377363 682316080.5 866175606.5 1199608542 1109541250 133129.8601 126829.0816 162479.4748 63827.86796 123598.8405 246633482.7 252772056.1 252812743.5 252998884.8 240518209.7
3-Nonanon-1-ol 87544562.16 74967130.26 295343984.9 262733560 243812824.6 216272663 166999460.1 144914846.6 133346946.5 118028114.8 91298156.66 84583756.45 223865954.2 204683025.2 172867418.8 167322673.7 36862570.54 40931421.11 132804803.4 124165510.8 224062901.9 198547058.9 142248776.4 113281762.4 241185575.7 235817787.9 40610073.29 41426550.94 172449893.8 145724326.1 232008062.6 215272590.2 315256165.7 284897961.1 1077576610 1038750646 159215425.5 139335584.8 449523339.3 425799343.1 648850.2472 539568.6949 657577.8205 648489.2203 648381.6239 32181845.09 32116684.79 36502076.73 36400267.51 37058583.93
DL-Carbidopa 258564269.2 171191490.1 452764140.6 412341057.1 373494380.7 339464900.7 223415141.6 295386722.5 475201347.8 388523964.6 364711873.8 200048128.1 330488084.6 212693891.3 356374721.7 317359464.8 230586505.2 321134256.1 389208365.7 338883976.9 347693932.4 286416248.4 352552896.9 254587722.1 458163009.3 417467565.3 270341435 183639003.4 546190244.5 338555318.7 778492520.7 987498518.3 864192126.6 773374077.8 1151172765 918767052.4 1069574599 994481136.3 1119041691 1077087586 904494.0296 635307.4465 597962.6929 661464.8717 739576.8553 242547774.2 254369922.5 226508462.3 236442810.6 207172110.8
Adenosine 5'-monophosphate 7000931.306 6444383.613 13266067.52 6344376.74 4939948.109 4453689.163 8566671.259 4321807.401 5641588.859 5021522.903 8213601.029 7480904.943 12747552.82 12254214.75 10806113.17 9915019.25 4019047.583 3931669.71 4477444.874 3946394.181 13655744.38 12508390.06 4962206.963 7548392.962 9812110.145 10171881.37 4581186.797 4360514.851 4487382.816 3736779.686 11242671.77 14498293.29 7242141.664 6833092.666 8421139.932 7988578.502 8073688.006 7027266.074 9665042.898 9649689.66 751111.6099 658632.2657 787064.611 641383.3861 490859.9433 844625950.5 821922243.9 674991188.7 592746871.5 603583605
Prolylleucine 492523938.9 598284212.7 12087643.79 19511636.98 929113759.8 675748330.9 623746949 574000613.7 915458782.8 724117482.3 879215898 1005670039 14893548.3 696859222.1 29190353.68 873601477.2 809189188.7 849838700.6 616888987.5 770782748.5 896046934.2 631418283.6 513769147.5 412952512.2 656409461.2 628229500.9 676708487.9 551094407.6 8491724.846 835524541.5 714058925.3 727139125.3 503109169.4 392003080.8 712901828.4 684098402 58699683.79 28962241.32 703950080.7 559482945.5 606195.408 102294.4019 755253.3166 130053.6471 106569.8994 543473341.8 512355308.2 577663151.3 537380769.2 636834973
1,4-Dihydro-4-imino-1-β-D-ribofuranosyl-3-pyridinecarboxylic acid 197438721.1 193240404 343282020 329328689.6 205717777.2 181150817.5 296795633.7 257956272.7 360740145.9 277311416.6 214702075.1 163561086 281409068.1 243577736.5 270866597.9 240678624.1 205268819.2 199242777.7 292484712.8 250304812.1 317989241.2 239206173.8 222572253.5 181614971.4 322443559.6 301443951.5 213576632.5 205306559.5 348462571.7 288306919.7 876667782.8 815623456.8 643581434.2 606180537.6 1058305791 1005373568 834035977.6 735370089.6 1059210467 915081716.4 158194.0942 135548.9948 169721.6484 136391.9869 137837.8328 191881615.8 192676137.6 192260086.5 187996975.2 190955369.2
4-Hydroxyprolylvaline 173003515.4 162130200.1 281558880.6 252770454.5 199008439.7 179892849.5 190135670.7 178644219.1 314192147.2 226671239.8 256817063.3 205541694.9 226049218.6 195776760 225059359.7 194848549.6 264300731.9 250385199.9 216053806.7 185114749.2 250693215.6 206145626.9 198073225.2 165879225.2 271095748.6 246880689.9 163596644.9 163080334.4 257202138.8 213745107.7 804940154.2 745640277.9 576053846.7 551007844.2 664945695.6 837704672.3 1072627623 858033336.5 833279303.3 717643359.9 485850.5381 391677.947 479779.6784 411237.8713 459979.1899 156444319.6 155999845.3 160216927.6 149227308.3 161320211.6
Thiorphan 174349797.4 161451053.1 281088466.4 275051122.5 104419314.1 87184468.73 140160966.9 129175892.9 247386406.5 225782604.9 123009273.7 108187053 181775589.7 163695347.1 244414671 224288779.4 232737066.5 217983671.7 201458099.2 185406681.9 186194208.3 155094277.2 190476147.9 167741968.9 260613490.1 260295164.9 52271933.61 67646124.63 376538572.3 313560421.6 631338358 617501549.6 268934388.6 249401090.3 818292928.2 804993258 498074377.5 736553313.7 1061816644 977371535 173732.8198 241873.8945 186655.2153 159452.1445 166099.5683 138182473 145058558.8 139385632.5 140811312.1 126285637.3
5-Hydantoinpropionic acid 289962265 232526962 720486566.7 693399762 65428004.23 45502317.98 163745779.3 21746206.09 240836929.9 201359660.8 198221526.5 181765551.5 248469067.8 254758466.4 1001752587 805669928.3 331437240.8 263779674.7 352621596.8 252321280.4 183395851.8 143789501.5 670347221.9 698357409.4 223808536.1 183939819.4 75880079.04 16802723.2 686908041.9 525356375.2 85099506.42 100368323.1 26061085.52 21886549.53 66287872.55 63868233.06 101964145.5 115118545.5 79263088.11 84744993.31 252993.8159 904492.7218 1988351.141 690276.61 862410.3229 198931461.9 22033198.7 212846038.4 193711698.8 205156890
4-(2-Aminoethyl)phenyl β-D-glucopyranosiduronic acid 25535490.07 24859245.53 17465021.7 17572245.81 20078757.73 19936428.38 106823930.3 104217000.7 10278731.39 12308185.66 27212610.19 28001596.85 57097052.9 42092353.97 11360819.16 10030519.85 13414258.12 12968625.21 11097650.29 10122614.27 98169766.06 117460470.8 1499890.188 1196165.457 16923309.07 21338501.58 46652661.13 46863973.74 20341197.48 24117707.49 53544331.19 46119523.19 32479135.73 32575768.33 972347785.4 979940855.5 39406700.63 34406497.83 27700427.12 26856901.09 171774.2671 126598.3114 205069.1824 153333.3049 126196.9097 73326691.49 73156699.65 72839796.32 69133275.85 73167434.94
Nicotinamide 224179954.7 221657171.6 405349183.7 369522298.6 221983428.1 201154739 270658615.3 247774317.6 399189689.3 416435746.6 117378924.5 117942688.2 274408094.3 258214363.7 334746359.4 307021422.9 141188226.3 131055734 355931768.6 323718424.2 309471826.2 290566301.1 242179753.1 230119411.5 544523774.3 544009201.1 163003042.3 166073908.6 491139462.7 455932484.1 577573676.7 550706703.5 401485002.4 373092362.6 944611113 971101125 520258426 528462631.4 708734687.3 711102822.2 6961464.351 6075879.5 115366.9481 6010119.081 462167.3785 737811919.6 762712169.6 767909351 750730241.5 718091445.6
Pyridoxine 95627520.58 115601835.9 223118939.3 241797953.3 65831568.8 76922676.57 182855756.1 201359588 145115213.2 172031594.5 71234258.83 72785860.51 105834399.2 107353719.5 290087072.7 300629235.3 93163321.44 97942217.22 112149365.2 94780797.55 152143117.3 135959177.6 152839169 132157194.6 206940158.2 199571931.3 53748410.67 56208790.92 156452516.3 159614481.9 228529132.8 223821255.6 59131771.49 56753376.7 170929087.9 159034524.1 128708392.9 121576133.2 885638297.7 847488076.1 533811.321 457251.8526 139959.8252 508313.1917 525609.4871 91393143.66 86688772.02 81007074.08 80382594.33 88900515.37
1-{[(3S,4S,5R)-2,3,4-Trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}-2-pyrrolidinecarboxylic acid (non-preferred name) 4971647.055 2381727.914 3742836.504 5393740.485 14666001.16 16231128.21 547665371.5 4356557.312 964729627.1 732276621.5 7707524.787 7735588.662 6542827.355 5673557.178 5387447.814 5655158.862 5487857.05 6725178.424 6380126.287 5741401.589 5960876.121 535626509.9 6484093.409 437644207.1 4233508.604 820508397 365850037.2 492365085.2 6046610.231 619365343.5 18982791.37 23255999.05 21507386.99 18370518.35 11363113.42 14025958.88 14394580.69 11299614.36 19301798.57 15878920.04 387271.4435 89371.36465 425792.2789 166704.7824 96702.07988 5089655.707 5321101.875 6173947.238 5750187.204 4748705.579
Succinyladenosine 217276442.2 215611101.5 360226145.6 338488606.5 293617718.8 255828292.1 304610191.2 280229304.1 359669586 272314983.5 300007491.3 261481599.6 263827374.9 245790958.7 306229262.9 266374156 160120499.4 158168194.7 267153702 241253323 309104691.7 282775190.3 263830353.1 224033231.9 366693682.9 364992347.4 193306233.2 208117070 334536238.6 279969826.3 907276011 862947673.6 150383533.5 709269937.3 836385001.2 787151005.9 761467772.3 746409312.9 853287690.2 774795739.3 55513.15777 45636.34732 40659.73753 60238.69832 75404.23994 226224353.3 218586373.6 227754323.9 220940421.2 241976771.2
1-Methylimidazoleacetic acid 11725995.94 12278067.17 10520980.9 11386248.91 10677595.07 8854621.589 21007193.39 18097578.31 7998979.582 9450234.274 8386754.86 8946903.507 10784629.63 9506427.944 10624485.76 10780694.94 11653331.46 13701521.08 10894886.82 10850633.35 88452709.23 83841415.31 6901622.242 6918072.008 26517523.11 27501226.69 8267155.177 5615200.111 17406502.6 16890890.31 57806266.56 60956279.98 24639933.77 27206307.15 685664616.6 847545051.2 21930919.25 23176496.54 50424423.43 46866033.89 3623882.067 2822761.862 3344866.747 131210.7026 3522519.783 14605264.78 15265051.91 18890344.55 19020742.26 18580069.35
Creatine 70403066.07 66633938.19 149956930.5 147190935 287637091.9 284251937.1 168748234.6 182100673.3 313273996.8 294092109.6 111934609.1 99671449.45 149586124.7 52367505.4 133841837 88570938.65 209903318.3 286180608.3 192270325.6 147778707.4 113841261.3 128823308.4 87368372.27 79334765.5 140095384 146321112.1 115638696.2 110715113.3 235562825.2 176928207.2 426001405.7 294000964.4 295949211.2 310063446.7 174091021.9 209362885.4 247726870 162504173.9 239356504.2 341183950.5 1019939.152 491775.2672 1013385.109 621089.6701 666129.6934 466986901.3 608472786.7 779038690.9 49087965.77 453275447
LNK 386177833.3 372279880.3 453025058.6 429829632.9 351788397.9 294571990.1 371672587.3 341085913.1 501035695.9 442219018.2 382714195.9 323063787.7 354158707.2 344965209.1 373623129.7 316628857.4 588786241.4 602288706.1 328045641.7 287160080.3 417629304.1 445900421.2 534282394.9 462441999.8 401577193.6 362254376.9 220720228.6 280322870.5 441855965.5 445832432.3 493544535.1 428848549.4 564352064.6 576899029.8 426459802.1 440488556.2 882216417 922488305 319614352.2 315454022.5 1215401.539 275757.5945 1180053.276 428247.4542 703839.7043 459153623.8 479147113.3 475954717.4 381621753.3 438713393
Phenylisocyanate 162861453.9 147827389.3 349077258 325896655.3 203872901 178669834.2 229194469.2 221166256.3 250564889.2 215082292 141261900.5 120925512.5 220801315.6 198085996.2 221124109.2 193230861.8 174414056.1 160963585 212417599.3 192389814.5 253968133.5 154947226.9 124231208.6 99567500.16 204376339.7 200642124.7 185070070 182674960.4 390153594.5 321934402.5 806336269.2 730328667.9 610380594.6 560908589 938443138.9 901707178.3 640587589.7 563216079.3 620866532 582744310.9 37821.29796 143275.4801 349723.9842 136233.6714 219116.1964 154336893.8 149356080.8 154007669.2 162417733.6 162770425.8
Methyl 2,3-dihydro-3-hydroxy-2-oxo-1H-indole-3-acetate 415573.2183 425641.2432 825997539.5 904695.7733 475946923.3 707852.7114 649099755.6 511514.2829 906227.1033 534498.2755 495953.2915 455586.8745 461347.6552 501189.4799 2172306.538 1563235.326 397570.2442 469346.3294 690739.4148 764217.2291 745189.947 395041657.2 552190.7298 377061.4115 757507441.2 568501.932 434155.1702 393478.6573 580238.2136 843253.0174 6256108.289 3794022.015 3452200.592 2172075.633 53664536.4 48906127.09 2250620.007 1342802.086 37190783.64 46593267.34 50106.96924 42318.53806 76923.2037 44379.56947 56880.51482 679756.9118 710334.4335 636826.6587 500265.3216 613854.9544
albutoin 245505476.6 8646773.672 335799878.8 78589246.78 329618580.1 304907792.3 295924558.1 292813265.1 394485007.6 347825669.8 343967126.3 313749098.2 276685200.3 267318721.1 277848832.5 270019463.5 275720895.6 288334202.4 285409728.4 286241154.7 349196691.8 315414045.9 309712987.7 272228901.6 379681278.9 382018149.9 232654740.4 224391256.9 280011702.6 260883197.6 802054340.6 796114256.9 644775461.2 672872561.7 735478358.6 707169488.9 848410150.2 857148491.4 820182091.2 849093626.4 425356.3192 55595.64786 398528.0082 52182.54295 52421.50911 270536077.2 269117327.2 281065321.7 268615475.7 283926797.8
Isovalerylglutamic acid 149424873.7 212193832.9 175153247.9 178188339.1 207417987.4 146270535.9 242950214.5 220711329.1 184460867.2 151585955.6 241156785.9 153018909.6 321055220 193304300.3 229963781.5 203634548.5 151793613.1 144559622 197783291.7 112379461.1 225570590.9 295406349.7 122784595.5 156743594 268481895 277050209.8 151886945.7 100285012.5 224743208.8 114322769.2 535371537.9 505591358.8 233341025.6 393860237.6 449371620.5 394603935.3 498378059.4 295340198.8 722276465.7 644771687.5 162094.4157 184316.916 163710.6269 98267.8577 78584.61629 108659765.1 122601394 114097688.6 95362640.36 79502095.91
5-Methylcytidine 114887011 104439435.2 254132426.8 260251766.9 36667009.18 29175671.3 145077096.9 130457985.1 205939670.8 170785971.5 146092499.5 137897606.5 147004577.5 141962291.9 219601135.7 195684041.9 141087095.4 137090105.3 138587423.4 128099108.3 181614803.4 165943594.2 123875052.1 112029803.9 206408473.2 219154101.4 68730899.86 75204124.55 213727280.8 180123342.3 644407448.9 600633050.5 408516222.8 363212990.2 767613733.2 821313514.1 720198290 731118172.9 878852272.8 878068530.5 258183.4924 191420.3249 254885.1612 218447.5582 208984.8356 113788628 117393960.7 123858256.1 130948943.6 114892936.9
N6-threonylcarbamoyladenosine 184435103.1 158854817.4 306448053.6 305019331.3 206730973.8 175592625.9 204750335.9 187077359.1 272262466.5 247721518.7 213409716.5 200043883.9 204774835 194673278.8 265976531.9 231383899.1 212586417.6 204412877.1 220695932.9 201328208.3 242470297.7 198357396.1 212436309.7 177393670.4 275813508.8 282287068.5 164328792.5 165309422.9 288780473.5 244972001.6 766565238.8 702461239.9 661552637.4 563972210.3 791010637.3 735818875.5 757447928.9 712684862.3 830981681.4 822224307.2 125076.0049 69721.27181 133684.0631 70034.74369 75463.22502 178523691.2 177557918.8 170572958.8 174167902.2 173687668.8
3955 61301049.79 53088084.83 197974394.1 177681811.9 176670614.7 151669786.3 115838278.6 101226031.7 94037027.4 85704048.35 56360886.52 48797444.55 148013993.8 139715074.6 126518572.8 118531662.3 29326066.61 30459137.89 90509398.36 85288863.33 145688433.7 130497597.7 97297273.52 81118009.77 158977332.5 168755152.6 30331815.99 29104777.42 126807146.9 103013682.2 170271638 154366314 224895108.4 203132402.6 749460089.8 724280691.8 112507644.9 99010936.48 312093750.8 294190191.3 1045668.943 994119.1304 1020308.979 1159824.72 1051596.143 23478819.35 23800358.28 26058670.49 27674252.2 25817171.28
Prolylglycine 313622618.3 290466446.4 721986513.5 490965726.8 227028187 229272853.6 407052384.6 378935786.6 444191340.7 417902270.2 250161186.3 252210167.9 512075163.7 365815079.9 621438828.3 422064378.5 331122728.7 315530873.5 382983781.6 348542371.2 611180306.5 401071920.7 409130474.2 375146268.1 456919320.9 457268472.3 322104189.4 316692102.6 765728121.4 708321525.9 763272588.1 658247949.6 622355484.9 671806984.4 562844424.7 483277969.5 502800346.8 422517937 557385487.9 516626493.4 927477.8653 362575.2246 943578.9852 437825.7318 666241.916 396928534.2 394361056.3 407389820.1 407386996.5 412875631.1
3-Ureidopropionic acid 209344197.3 195579728.5 291370002.5 267575734.1 195294107.7 192161866.5 213308757.8 190916274.3 262535423.4 316234540.7 215617249.5 201633793.4 168236047.2 217627880.8 233815608.9 246957362.1 178206541.9 192606922.8 273581455.3 277777927.2 253822230.3 248677382.2 235429362 211045183.8 360439885.9 420534851.7 149925717.4 143150408 277216216.6 313739367.9 417119737 430363481.7 207319166.3 189050900.3 530613698 527015924.6 493716590 495250045.7 628018606 704249970.6 4200226.291 3649601.479 3706929.433 3952733.826 4265583.007 226353746.7 225048621.8 242003243.6 236991170.4 245886450.3
5-guanidino-3-methyl-2-oxopentanoic acid 87944290.83 78759675.66 177943961.7 160211535.8 112577547 104367379.1 208055267.1 193840876.3 149998020 229563304.4 167908440.2 155890314.6 121626884.3 103644750.8 125375253.7 97179102.75 78591574.59 65984110.36 110449272.9 101612116.6 166358835.2 228104798 189006105.2 156269803.7 262144975.5 260180644.7 194223162.1 181535112.6 179231994.9 239790049.8 364973545 560534008 384965803.2 319594601.7 372706060.9 381387593.1 719005880.6 704000234.9 392900918.4 559938029.3 143602.1835 106016.8934 163710.5891 103294.948 128502.703 176811730.1 178893878.1 176228973.8 173597415.5 172032892.1
L-Glutaminyl-L-Leucine 106561988.3 98907254.37 176162008.6 169805479.2 59949653.12 49463176.88 130304378.4 125461464.4 206995924 145353602.9 136460186.5 106792741.2 127744412.8 114417767.4 160840158.8 134512590.4 68227845.44 66219592.95 144486054.8 125966059.2 164717185.3 131674666.1 134354117.1 112339362.3 203089975.1 187816223.3 58456315.95 64522107.05 161135401.8 144714650.8 707612085.1 594879051 531826471.8 445813389.3 563671391.5 526314427.7 438861183.1 419509271.5 590590200.4 556370448.8 168563.485 136649.0654 163581.0291 126322.0805 126958.6221 108714266.5 104811080.6 104967621.6 107128279.1 112652703.3
Meglutol 433854562.4 445652987.4 286064090 295572034.6 319896365 366130475.8 211091103.7 230402590.7 235091807.9 197160693.4 468832696.6 374174543.2 277660357.7 299201225.5 260794757.4 310744358.2 168756392.2 227338596.2 209437534.7 245310293.5 389628768.8 381484517 452271896 541223201.2 359547432.1 397004042.5 321963926.3 430735724 140838859 130758586.3 224457587.3 235183881.5 212434601.5 227735473.4 198034465.5 194581037.5 257878977 279752717.2 265599694.9 323950971.1 24303145.47 32000833.47 20658315.65 14442479.22 15768408.46 622792972.2 504955206 433425448.9 439947835.3 651203895.7
delta-guanidinovaleric acid 104088935.1 110816711.4 131158871 144436356.6 84898410.19 105971485.5 146970209.1 122513413.4 137796599.1 139580678.1 144039869.5 144360013 109778712.3 88570455.79 99698647.8 101887476.5 115407901.6 127151289.8 69776995.2 63072233.42 179344572.7 161400221.7 153149647.9 135026535.9 100211087.1 160982669.5 142455677.3 154389975.8 229278791.5 192896100.6 386567993.5 406415113.9 301043305.9 647433025.9 188171909.3 180407952.9 211053876 28607451.55 117317345.3 136501484.2 649061.6917 825309.3241 815396.7824 705112.5636 722175.0828 155460737.3 147954208.9 148284722.4 114082328.7 158294905
3477 92009664.83 97111024.17 180399773.1 170055880.6 66019432.63 115034088.7 136020783.8 102450043.8 109783860.2 169232150 104990374.1 155466920.2 121482343.6 118898940.3 117962045.9 141796368.8 118724675.3 110509317.2 117431050.4 140812194.5 159335800.5 121495072.9 132467444.1 90679774.87 179187913.3 183782005.5 74208929.17 90993686.58 162552915.8 175320190.5 661579774.1 540688647.9 405729937 430799658.2 558023532.4 594781466.5 531123591.4 525145649.3 567653412.1 537919676.5 117606.6376 125402.3904 96118.42932 109835.1554 168816.2671 88438760.33 94322777.31 89364590.96 89993399.69 77686354.68
Vigabatrin 11853839.44 11165356.99 14145504.59 13375754.03 4990472.804 3041718.286 9415268.333 9766129.801 10948640.53 8698900.798 2531285.93 2020110.168 9325934.906 5848301.447 11488387.45 9941228.193 11293233.29 8609950.596 12097463.96 6166040.745 10054480.68 10711523.14 11890563.47 10167420.78 18698304.74 19651698.92 1648468.546 1526409.154 18096864.28 10882047.98 39686162.03 49239248.54 11407758.76 13471763.69 692910070.6 673474356.4 37647182.91 44895679.2 81880279.73 77202057.43 1205115.07 940352.5954 1516658.437 969870.2099 1083081.872 10537884.62 9856823.987 10098313.17 10564564.32 11389213.5
4-Acetamidobutanoic acid 86033142.45 78961294.04 276067845.2 188867312.3 269260862.7 250768879.8 178826615.5 193069702.2 206127322.9 214860014.2 184967286.3 193307021.4 203129047.7 227641913.9 292826464.2 211089937.9 165590923.1 170656972.5 269731385.1 161636878 271506149.9 159235921.1 176559453.1 177277757.8 259029276.9 269351973.3 188265045.6 209223993 184599831.2 180611940 474789499.5 514971515.4 499443589.1 457779187.4 173496397.5 58255288.47 371254428.4 385987663.2 661994397.2 681658091.2 2819325.922 3665798.093 5118567.482 454222.531 5224182.157 117838962.2 127221155.1 151231170 183977976.3 127295294.5
Triacetin 78670584.32 77394959.43 25392722.88 26217863.16 144629452.3 125779569.2 28511990.49 26646389.99 31786098.88 26941531.53 105998185.6 94400586.02 26119737.57 22607192.84 16163544.61 14212101.26 192200043.9 176749923.7 25626298.26 23933832.42 41920760.75 34077870.65 145695098.8 124294486.4 44656223.91 43247897.41 165895410.6 165120363.5 48336504.29 38038821.64 191953190.7 178979160.7 619921973.1 620439427 146382631.3 146624423.9 544166045.4 498116026.9 129591840.3 111535402.8 240568.0325 234483.3991 249651.9764 431340.7165 330229.904 73138095.24 71893468.22 74663343.09 69874196.12 77182568.06
gamma-Aminobutyric acid 65529526.05 71097238.79 154107564.7 750778179.1 72050795.68 57927697.28 85230129.29 109227300.5 118442787.3 419855721.5 114254644.2 92867771.25 117129596.2 113178084.7 232304571.9 162342525.1 48382152.87 67041578.88 59451297.75 109369368.7 204492873.2 95886745.31 71744402.14 416561324.6 143290802.5 121040163.3 53841257.17 66870072.21 468125857.5 225202514.3 273861380.4 365967136.9 78192514.54 80400848.5 108974025.7 135355597.8 90343098.45 96158215.26 133123099.9 123328354.4 9225900.572 13529734.54 9198498.838 11668916.85 10816539.09 240718667.2 263114403.7 211898443 457921103 415795470.6
Bis(methylbenzylidene)sorbitol 590470478.7 553492046.3 577908331.8 568681314.6 595087597.5 546056173.6 560414234 506789057.5 573521376.5 515429065.9 324340750.1 299130720.5 336874902.9 305115980.3 307023153.2 275795621 340315947.1 307189722.8 300704581.5 271779117.2 604070166 494761601.3 593783759.3 473932750.6 587107718 596609785.4 534346696 496268474.7 501623385.8 414569114.4 309195651.8 286007208.6 340693286.8 298510322.4 319191977.1 303842830.4 309904674.2 281064069.6 311324646.8 282057453.2 90588935.32 91712281.01 91641854.75 92521390.68 89799445.98 257976908 255785869.9 259658845.3 245654276.5 264229705.7
(2E,4Z)-Heptadienal 336157856.4 317703901.5 353759034.6 330330648.7 269721169.5 247513799.9 346409219.4 316509221 302767071.2 281579007.3 183988163.3 173221673.7 196549696.8 186217829.3 204679961 180895248.9 183609837.3 157018686.4 192133563.9 184080477.3 351743857.6 317519289 313494386.1 263893579.8 254558899.7 258004985.9 623500680.9 580349950.9 444123606 385796744.6 248198764.6 207737465 248954412.7 230642121.5 282863582 253734769 185983252 220193493.7 261114472.1 237814722.7 25690937.22 21920708.57 7392273.376 24354497.05 25560586.53 35932786.51 36134690.12 38341043.44 36650500.57 37769578.28
(+)-Australine 148639628.8 138646364.6 211567388.7 239157044.3 198683443.2 199201281 179647690.9 167243627.7 183626645.2 166199982.4 229661515.1 182734838.4 222026288.7 192511729.5 146921885.6 115828141.2 141576983.8 144779468.1 147102535.1 144062074.2 190990336.6 193774801.4 168805495.3 159522979.1 216780105 240684317.9 155415886 158533604.1 228911745.9 194077449.3 615967140.6 513136505 258181553.4 324433207.7 595307921.6 525010329.8 355472795.7 293430223.6 591120571.3 320207817.8 1854709.775 1313861.008 752014.8216 701962.7493 585644.5681 139180105.9 127230085.7 140344659.9 153829750.8 164062410.7
(3R)-3-[(3R,5S)-7-Oxo-4-oxa-1-azabicyclo[3.2.0]hept-3-yl]seryl-(3S)-3-[(3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-3-yl]serine 22284529.73 21590022.18 14396242.15 13360246.04 18857481.67 20743210.76 86895687.02 65187681.98 12094656.58 4592060.762 1482550.959 1498067.787 37295001.92 38557409.97 5681111.766 2527444.264 5812972.908 1456233.645 6359832.556 2453042.152 137746000.5 102989373.8 1707397.043 1682938.318 3277222.979 3337151.193 10986455.55 18300254.52 18703064.36 2579397.921 26971760.94 15855127.85 15215134.9 13644060.5 674205724.5 675865411.1 17279043.51 15933201.88 14467206.04 16489531.48 340058.3861 229562.2623 320370.9574 243848.8301 367780.3493 35593765.6 38789609.81 43872316.41 32315290.86 1680866.153
N-Acetyl-L-carnosine 113387062.1 102159307.1 140922358.7 128767733.4 174877455.8 162851099.9 185164298.3 175474672.3 181198618.3 179506345.5 121053436.6 117439741.1 163732440.1 158887045.3 127087062.3 113767756.7 95728750.43 91747927.95 156509116 149970313.6 210963300.2 192088432.2 157269542.8 135773922.7 189950698.7 195303885.9 157803463.8 157480203.7 125834077.3 119259745.7 452464307.8 432094600 402211006.4 397962158.8 589733164.6 612753571.6 437073187.3 394539073.7 477101520.1 516698287.3 177124.0529 102368.2769 177652.9685 394046.2443 166484.4601 151476573.1 149223885.6 153329138.9 146893927.7 157809987.2
Biopterin 88845611.66 71736469.45 176728103.7 176297915.8 90968824.56 77779145.16 123514776.7 99804029.53 125228692.1 117791481.5 108410713.1 113666527.4 133455492.2 123990194.8 127291172.5 120294498.4 149085067.3 124873750.5 154333742.5 124141415.9 176580188.9 132359795.9 105967126.3 94857315.32 144204534.7 137100237.1 48123514.54 47465352.35 183640162.1 176112990.4 566607035.1 581335709.7 519407004.3 450394721.9 460348905.9 473920616.6 431423961.2 464139967.1 576105513.3 595386692.2 265851.2787 252749.0804 282864.1662 211295.971 220463.0129 84996367.73 85557591.14 94937470.85 87548601.25 94054405.49
Thymine 14433180.23 13333685.84 22847081.55 25745582.8 609154191.5 467023028.5 8863273.509 8011385.905 10517759.62 9370721.402 36530345.04 39272095.75 11134444.42 8586345.092 23349993.1 23070814.21 99101574.71 93025026.32 10575485.32 9502281.43 8125330.836 9070720.039 16875157.84 16173938.89 15734895.31 13549439.81 215763424.1 234472374 22458454.58 20465229.66 21178369.5 23751771.89 5923695.9 5375482.781 6974385.642 6583632.786 12532919.23 14193479.06 5038343.843 5267378.361 1443387.433 1114440.971 1669278.797 1151647.52 1411915.992 25258014.12 24476912.17 27191033.56 29549278.59 28175297.27
LQ1825000 333589953.8 316176224.1 348472105.4 321142077.2 270024043.5 246066220.8 345456784.9 316379176.8 301881003.1 272020349.3 183575154 172858314.4 195832975.5 180136561.7 200676472.6 179401411.7 183213331.5 153826257.4 192329689.6 175314817.7 350552852.6 313453974.5 310874374.7 263939692.7 248998687 252111274.4 603737321.4 584038146.7 441043448.7 383494002.2 246174177.4 204793607.4 247880755.2 230302574.5 271576765 242513852.7 185532820.4 220267936.9 258768842.2 233986894.5 7953635.367 5975688.332 6438711.446 7869536.251 9486052.725 34930263.69 35217632.61 37350371.25 34798755.68 36664817.84
Adenosine 3'5'-cyclic monophosphate 143145084.1 141369269.6 228476523.9 230180523.2 171976103.9 154158862.4 196469240.3 178695691.8 286921299.3 214801458.9 206712644.4 154807280.3 224751839.4 189723538.7 197896915 173630246.2 169346527.7 166038402.7 210490651.2 185809517.2 226833054 194155550.7 166555074.8 137069941.7 259428150.7 238988194.5 145317998.7 142578773.8 217906162 193036626.8 538949433.1 513302567.5 420280932.3 393496739.2 502849904.1 497344072.9 495386366.6 469595899.9 645096255.8 594929524.8 120368.5833 107669.1022 144877.8845 115200.6904 117724.5064 154264576.9 148881458.6 151285022.2 147291060.1 161981178.7
Allantoin 188919583.6 162561048.6 212666222.9 202901571.1 226722832.4 219707400 207660801.1 189136111.3 34843092.94 42694973.91 80363499.49 238929509 165021874.7 221745509.1 213473965.4 192121065.9 259508821.3 205362624.5 119468779.2 122044802.3 50272768.78 166846720.8 172072405.4 179167193.2 138720671.6 39276526.54 208183388.9 241479455 285697088.3 585144993.7 179797519.9 207482490.8 158799073.7 168982792.1 165107782.3 145285896.6 73050638.9 133202978.4 48030949.03 67947965.36 381245.1808 325895.7258 818856.7596 393563.274 315346.5312 214304634.4 194089816.4 163669625.7 203458008.8 203053977.4
Picolinamide 22903638.93 22589502.86 57044163.01 51207819.01 40007648.09 35407191.59 51973316.41 47172160.71 21809896.04 18582356.92 11674701.65 10156957.14 15042214.1 17180094.61 52875366.2 42955728.46 15795498.82 13922399.76 23223900.84 19085443.12 72408814.5 62588846.56 16929939.23 14844143.94 33160165.75 25294989.55 43817226.7 46597605.22 105784816 98755167.91 572903412.7 499993927.8 50384696.51 46128997.6 89465889.43 92593910.2 83539045.43 77950750.68 131875292.5 129684505.3 4270049.235 3283155.441 515906.0448 3607399.583 141358.2379 46980609.65 43606071.22 44726724.75 45439311.35 51165361.6
Valylproline 173056145.8 173613879.9 120784277.1 113972284.4 16829666.98 12344572.52 225191874.6 185855691.2 236357895.3 142064750.2 119467183.3 98217794.83 256602294.5 186350087.8 123935799.7 134788631.1 134238953.2 143155751.1 175383750.3 150446282.6 261695235.2 183883921.7 290032643.5 238504829.7 97497780.53 257524118.6 85619153.95 75241342.91 156446069.4 120450853.1 441741843.8 467375909.4 254760668.4 250891503.4 480844828.5 350722002.2 306228749.1 261335379.7 571279717.4 558340068 331112.3945 325503.5496 222989.55 357763.0257 339155.4322 91275115.31 81716035.71 87555185.92 103314917.5 107497017.4
N,N-Dimethylglycine 235261704.8 224271603.1 136984405.2 546069276.4 208537494.3 284695866 412980187.9 341074849.8 505107778.1 500268780 288347977.8 262765015.6 281782979.5 276408877.3 457963932.2 356577529.7 277583797.4 291440619.7 333996634.5 341703238 107634161 350312614 270701011.7 268269618 71114146.52 365439024.2 277388000.4 257882598.8 299853863.8 604906075.3 116731775.7 144429260.8 48162710.44 514609407.8 116689772.5 137700500.4 103112377.4 114462661.6 153369579.4 169440876.3 10703592.91 273154.9428 12665812.35 8869375.997 10508970.17 353588436.3 338727008 459217740.3 395133443.9 465124621.5
Xanthine 73558715.62 112130891 76557437.97 72509287.18 484907.1697 993691.5965 52828441.87 55243653.27 85866351.24 86088044.4 56737666.02 50942904.93 40403374.51 58245453.06 84191030.54 83907770.59 44726132.4 47407305.7 64839717 73785592.47 70879340.31 80164877.03 91917528.24 84418458.72 90501946.67 101283327.6 9189784.068 9555242.934 75855282.89 75395433.83 56707739.64 69767321.29 67348066.92 79268945.5 29802115.5 29977227.12 57622113.64 62960168.24 35715550.65 43333649.44 99766.31357 93772.52527 111289.3457 137932.0191 116707.1659 509340917.1 504467860 531326710.5 568575404.8 536734091.8
DL-Citrulline 2817308.916 2529202.576 1289482.058 1875514.504 1415286.997 1263991.878 2092702.094 1283951.747 17812186.02 1930512.59 971507.3975 1009573.095 1091589.97 975960.1467 1328587.761 2569051.173 1007928.468 951896.1908 1189569.587 1497299.954 2752162.607 2226755.313 12530240.59 2386575.691 3375215.48 4091889.676 994244.091 1187663.328 1906423.578 1353323.05 16522988.73 12679228.81 3195855.621 3516792.894 473765958.5 580839850.9 8325670.712 9390925.853 33247994.13 32871965.37 484204.2811 523694.1797 496096.4297 482997.189 498521.7445 25740272.07 26893429.4 25560070.59 27138925.63 23291225.47
Tetrahydro-5-oxo-2-furanacetic acid 253982393 307917800 128516537.2 159079002.2 127319440.8 207328795.7 86391767.02 108466415.6 98695877.61 104357322.1 267510793.6 234805025.6 107189744.8 152290945.4 119153262.7 155259325.2 67167336.65 167911772.6 83099942.05 107323474 188134297.6 226263159 278518021.2 392462138.2 201950444.4 239813836.4 187269045.3 308738605 35971677.31 56258361.32 86984479.46 92404975.27 72308857.74 72653455.29 57063896.85 56768041.9 143844137.2 130409729 153932606.9 191042888.7 27103623.07 7161523.369 22136097.68 17996387.91 19059552.36 474169388.6 355615391.9 295230245.6 275241594.9 495336676
Uric acid 325707644 341219567.5 225360996 72430689.54 256403968 337722264.7 198255937.4 296211664.3 504818473 327960688 507420455.3 24183567.49 282547805 203513065 230577627 337996841.8 276801673.4 358747625.3 204032079.1 209837735.4 248786014.8 270776451.6 448462237.3 39159069.19 348781435.6 336275314.7 344861441.2 358401574.7 271388743.4 303685486.4 202440711.9 197516250.5 295015959.1 304043578 145280512.2 161106880 238079632.7 216107487.5 108856466.8 109063276 632218.582 323327.8615 506592.4663 238883.176 470568.9579 353317879.4 334101426.3 424042790.5 432738000.8 448121178.6
NP-019374 150616836.9 148283249.7 331436999.5 325832047.8 543121083.6 510477353.9 425434201.9 365987173.8 94512817.39 72246456.39 229389598.3 216991265.2 509568744.7 472959127.2 328008158 307611972.2 97312755.28 80805969.6 81865920.88 68556151.39 423177770.8 363966588.3 112405297.5 88497310.07 208162954.2 181739438.3 430737766.8 425029652 159547499.1 144075220.5 58103356.04 69877372.87 147061022.3 137318862.2 528786235.7 481840036.9 65614902.46 70947393.8 249496522.7 216801143.2 1556617.252 1558735.716 1414927.882 1582803.21 1385241.128 169252367.1 170489054.1 180620796.6 172123012.2 177669733.7
Hexanal 191629641 187770560.5 244703804.8 230119247.2 129425083.2 101456224 315479323.5 247334712.7 263411661.5 223935109.7 96595239.34 91001373.88 95247249.8 95221158.16 164759717.4 134987697.7 106693195.3 97437986.23 143909451.3 119724308.9 247307827.6 210762370.6 182356179.3 157571681.9 198441498.4 182953324.7 505204987.8 535199719.7 247734993.3 252427866.6 319468783.1 311353487.5 241160494.3 254030112.8 294527244.3 314377830.7 306172188.8 277440650.8 373469350.8 353533270.4 505964.407 504810.0476 635335.7515 384023.215 400320.9479 7953151.638 7762624.826 7481930.383 7562635.265 7842900.884
Imidazol-4-one-5-propionic acid 197093029.5 196553466.3 302590651 282933905.6 269079966.9 272496933.9 236830958.1 264470586.3 308378995.9 261894108 249253132.7 220944383.8 216814014.1 221561643.3 353732053.2 336949948.4 219629392.8 253724004.4 255440907.5 261088976.4 268789817.5 294452082.6 195010941.3 195490659.8 227024473.2 223659477.1 276916415 260548446.7 251343885.9 268779811.7 204166667 232011495.6 488261942.2 464307113.4 530875359.2 141477177.9 274104748.6 117696165.8 125510978.6 131229118.4 1254974.901 629390.8719 1620860.268 960671.294 1049020.994 374257919.7 371719442.7 366252464 368928382.1 371186392.8
pro-trp 56508160.57 77959287.2 162145221.3 154647705.2 87965935.88 73340732.33 109458341.7 96697470.59 154498271 135011753.4 61351259.69 84406965.87 103420836.2 97314767.18 135198125.5 121016640.4 91511870.29 82934629.62 135990192.3 123526771.2 116325857.3 101385901.6 62595019.62 49972664.64 140072011.9 133127903.7 68529503.95 66460947.92 161142880.8 137342923.2 485187295.4 462164206.4 305346998.5 292500580 474055935 463941607.8 465617841 436286118.6 584951841 531238790.9 159437.3886 194575.4268 249534.1537 5615077.551 153683.7435 54534872.93 51591750.58 78004258.56 77429815.29 78363948.74
7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid 89107800.01 79218918.83 33151085.35 31400570.9 60052671.66 186543216.8 89526955.99 77863133.58 50701214.12 44799493.81 97236588.55 80169507.72 145416817.7 131817383.6 3853115.817 3582329.269 519342579 469083445.2 22366235.1 19482179.15 79557689.08 66402758.12 49088864.17 39938064.56 146542121.1 145948295.2 26645177.53 26154926.53 8881904.797 7269019.707 58492133.04 49571582.31 2588334.602 2354060.162 25041696.46 22903351.16 5218760.848 4506963.842 30997870.77 24119542.11 427895.1445 254431.638 404970.4591 252971.4294 401700.5594 43159273.94 42401138.29 43548131.66 43176383.74 44851885.94
N-Acetyl-6-oxo-L-norleucine 249222080.2 235211818 66200924.76 485693825.5 186204259.7 263639276.4 377704111.4 305527334.1 433312066.2 404673479 284006345.8 238848613.8 275837171.9 266839130.2 370197779.1 289444355.8 271733082 284900801.2 281717743.1 288315393.4 82510425.11 354471889.7 285455694 283330276.6 303831370.8 370910490.9 253546367 241204669.4 531248399.3 489988482.4 489183848.4 465813302.4 389978652.4 481989978.3 311347359.4 262388235.8 310408131.3 394695885.4 343520668.8 360393326.9 1395824.081 547424.4941 1756684.715 1003224.602 759138.9008 340982079.8 366522662.6 446390749.5 350478935.6 392824302.9
2-Methylthiazolidine 196831266.9 188275141 199700175.5 188908754.5 183966120.9 168912472.5 158950642.4 104021999.8 214440190.4 204561159 143237718.3 133987795.6 144849273.3 135306568.8 141492871.2 128162734.9 110467379.9 99576942.78 152810695.2 144749018.1 219543616.3 208324863.5 201383986.6 172246476.5 399465129.7 365773651.4 136062369.1 133644920 81284126.72 74887761.56 146595554.7 154223117.5 73822745.98 74636537.62 177528485.1 182272838.2 127179040.4 123542298.6 438013692.2 516053061.9 178266.6961 204222.5869 303699.0273 188772.2551 185032.2195 107904691.6 109096998.5 118766857.1 111357007.8 116644720.1
(2S)-2-Amino-8-hydroxyoctanoic acid 100099351.4 91655727.58 157768254.7 148228757.1 116090271.3 108672828.4 134328784.2 123949643.2 135784904.8 137890889.9 139169298 125864761.1 114707458 115395597.9 166726905.3 145918894.2 115329894.3 107393747.3 107846119.6 99355315.88 171455720.3 160431587.4 124820816.6 117457042.3 167258328.4 165296122.4 74130816.07 70331167.78 123799727 111772178 325468028.2 316491062.2 192543794.6 188752179.3 454188584.9 437629866.3 391781119.8 370455429.5 496359063.6 514529061.6 200391.735 278930.3123 208717.1424 217921.051 257215.5163 104255143.2 104147505 106802127.6 106967240.7 107021103.7
Pro-Hyp 246604904.8 232910961.7 78948351.46 478248042.7 181294381.8 260023022.9 371554903.5 298413990.9 422993933 397954728.2 281108253.4 259840064.6 274076969.9 270988722.7 378005564.5 284827872.1 269496973.3 279599448.3 279095483.3 286352268.8 77483065.12 351025676.3 305540083.1 300051041.4 307322564 363974718.6 260695775.9 249248766.4 514939399.4 489652540.9 489129070.4 486616927.4 416385664.9 473007187.6 325012610.4 257110221.8 358166515.1 394885698.4 371374859.5 384507172.3 1037353.231 233019.2616 1220038.848 477185.8673 485775.4598 339248739.9 367218768.1 454671451 355975468.2 396180113
N-acetyl-LL-2,6-diaminopimelic acid 144940297.2 139107133.9 132987080.7 167405340 176624658.4 193312393.2 170723213.3 140830202.2 228875749.2 205102530 90994275.27 139139501.7 8608366.485 154241083 171511833.8 155756339.8 146339987.8 154132137.9 163279090.4 156695021.7 180817597.8 164249156.7 177361568.6 251834640.5 239532413.9 225578523.6 166013654.4 171291011.3 161301065.4 162034520.9 16219495.31 15156034.53 11778715.66 457640289.9 11975839.49 10635734.13 175935004.9 525372858.1 18198161.47 31999020.36 235822.5659 161352.5388 306840.8314 204513.0115 245922.8783 176962005.4 174016855.2 183514370.8 179242756.9 188870751.6
Valylglutamine 246933158.9 232943132.3 69364329.87 477917356.5 179128959 257419365 370504013.6 297321300.8 416979460 392762712.9 280843207.3 259696817.5 279547974.3 261493524.1 376460577.9 282682093.2 268357796.7 278051214.2 274735594.8 277013326.4 76969590.93 351568499.9 303569087.5 297817479.2 298900366.7 365095171.3 259884891.2 247754723.8 504798168.1 479677633.6 480340602.4 458340663.1 403968742.3 467020042.6 300605599.3 276351857.5 330351466.6 375574231.5 288226246.1 344093629.2 1030182.71 237415.9718 1218958.919 485509.6033 491041.6558 340923800.8 370617535.1 446492572.4 344631687 385873877.2
6-[(1R,2S)-1,2-Dihydroxypropyl]-3,4-dihydro-2,4-pteridinediol 112677049.3 114801432.3 284397101.6 213434865 149219569.2 131081462.8 174776954.9 195716090.3 228826355.5 166150098.4 78503995.06 62669639.76 140507120.6 98978372.28 169205576.3 147839860.9 170034417.3 80729653.8 145237723.9 122646973.7 236851437.1 137210975.6 185792252.2 131426773.3 228943067.1 216376479.9 116286154.3 115827778.6 189671455.4 166735447.9 489961020.3 439077603.7 293261661.4 301245297.8 512037389.1 492822356.9 264922265.3 339879936.1 362229445.4 336124307.7 67286.84919 62970.7505 44275.45606 45805.4213 37406.3144 105686214.2 102469159 103486942.8 102907571.5 109839120.4
Valylvaline 98340840.46 88625259.44 155297771.2 145151811.1 113519375.4 106266059.6 132140804.9 120513984 132392522 136595294 137724539.8 124052095.5 112072907 113759060.7 164538020.1 144420439.4 112130378.1 103675500.9 105767468.6 98204256.93 167141019.6 156793517.3 124054460 108828757.8 163140356.5 162784649.2 71965378.66 68286861.01 119340007.6 107211340.1 253264571.2 245730247.6 178427173.5 178118022.1 422241681 407301803.4 324969322.5 309725507 475569493.7 493188158 113409.3041 93041.08455 144631.3606 70061.67328 85139.00104 96899801.79 97091120.85 100054187.2 99641898.22 99674441.26
4230434 81787557.5 72747423.27 140750145.1 126230201.7 93964773.58 93083397.38 96435611.67 90506939.51 105913252.6 102916276.4 89242504.23 81676228.15 92170001.88 88787363.24 113399411.4 103742920.4 88330091.23 79772940.11 87911849.7 84858270.02 119524706.5 107710935.9 115643283.1 101619981.2 130291795 142953906.5 92635197.92 89710499.42 131711908.9 126088016.6 438763057.1 409110849.8 321376991.6 326373550.8 476845010.5 483613203.9 3353319.828 1787707.281 458275621.1 414871013.6 1217407.047 1323109.388 1078685.048 1210446.733 1119807.024 113437126 111953078.9 117996800.3 116980493.7 121301875.7
5,5-Dimethyl-4-(3-oxobutyl)dihydro-2(3H)-furanone 98416774.91 71380480.2 120419364.3 125171615 73362992.07 80169632.38 147262531.1 147944628.8 163594147.3 154825965.1 80416723.53 77715673.38 124323114.7 115386905.6 82928812.85 71361178.99 85118254.12 78016541.38 124850146.3 122993940.1 152946179.1 122175125.6 98527218.29 81226344.99 179225961.4 186550136.2 140220636 141324150.6 141811325.4 120796268.3 352859399.7 315524484.4 506816870.7 485250130.2 398215684.8 413362422.4 276218677 232893450.2 331692129.7 297045902.2 5107283.302 5504276.712 5826440.118 4410093.891 3778508.724 72809494.01 76175886.24 76272724.01 77843321.35 69331046.62
5-guanidino-2-oxopentanoic acid 167888774 165747455 220527970.7 182300587.8 204275580.8 186079037.9 185868193 191903963.5 268500811.8 236201005.4 235748463.3 213871168.2 176211785.9 168518802.8 210118827.4 196253668.7 216407965.2 214474054.7 207686158.3 198148665.9 195776794.2 152534495.3 179707977.3 183169494.1 242387130.9 247436881.4 193790575.9 207021031.3 216402258.2 210258795.7 340607324.2 367908571.4 406393594.9 380470189.6 365367755.6 357197652.6 467406999.3 490269978.6 477934707.3 485383311.6 222643.164 126536.274 183863.8045 560838.2726 607852.9624 190646493.8 198841473.5 204822881 178987409.5 188461767.2
N-Phenylacetylglutamine 43038138.5 41186978.97 56186657.05 51193397.03 106116995.8 92989876.49 79306934.92 79150373.8 105733656.9 95034768.23 137450212.1 117139892.7 85219207.44 79793169.54 35111594.87 31320841.13 133124405 122545941.2 49346097.16 43522814.02 119117074.3 104993751.7 58666130.24 49665119.14 97692542.52 96032091.67 69124856.51 66970270.92 60411720.5 51137311.37 479929193.9 452116157.5 375469103.6 363946657.6 456022224.4 464834542.5 459284109.7 394707011 327694421.3 322177314.8 531922.8517 544752.6079 534521.9675 48672.28631 519388.4906 89851897.04 92683043.93 95008121.97 93076123.25 89252547.35
7098783 74617257.53 68830646.86 159095587 126248877.2 112939355.9 83012063.18 115704068.9 102770667 151271044 124674946.5 68040656.27 70806973.03 136759693.5 121759195.5 95125537.3 85592413.52 93133626.24 84530703.66 130732219.8 116151639.3 142732350.8 101405956 81010410.43 65799403.75 138236600 129617802.4 75352699.87 74882101.09 160916117.5 132230377.9 453010930.1 435352578.7 297303390.8 281237068.9 543454173.8 522824174.9 189826942.1 178644046.2 240095499.3 225973335.6 319369.1816 61431.78904 132403.9027 279713.7789 254304.6279 68835808.91 65438701.97 69932970.92 69707561.73 75212480.76
Piracetam 115070118.7 119540467 155400100.9 166289114.3 103132412.1 122617753.7 168165568.1 140786572.3 162653631.8 163276005.1 157669388.8 157715160.2 124743141.5 105907418.4 114719846.3 115184697.1 128960401.7 138672238.5 85163702.49 79114793.41 196347745.6 179211754.4 18054075.09 19037642.28 123414658.8 183237234.4 156182712.1 168263719.3 264815339.8 223932701.3 440878368.8 467103524 372634462.9 465013092.6 434881324.9 412738289.2 139035720.8 338732987.2 286796839.8 262886137.7 1219347.156 1092124.758 5451369.123 1959866.935 5509192.248 171924521.1 162981684.9 159751661.3 130901985.1 173137224.6
N2-Dimethylguanosine 55907380.06 52086707.64 113391291.5 106494721.4 44850608.06 39506734.37 66532464.15 63596876.08 163351400.6 132051121.4 75854232.95 66213161.73 74509441.77 68847072.67 107736234.2 95109308.52 58252726.28 57743092.89 118649779.2 112415135.3 79600927.35 71401742.51 66267870.82 54270236.84 155372455.7 156780422.2 50054319.49 51884118.77 120855714.1 101994506.9 332627326.6 314589906.6 262564141.5 249657384.9 333460428.6 325873333.8 288418352.2 259441078 524095905.1 476825736.1 30098.11155 35449.00529 58670.20999 28395.92953 29798.01481 67826359.39 66114725.4 66250746.7 65458715.82 69725762.12
N,N'-Diethylthiourea 52463330.77 51337305.12 63321484.55 61489323.02 24716654.68 22030328.58 55066446.28 50343544.77 38966022.7 31316182.89 19898775.85 19059956.27 27013821.61 23867063.16 27964205.37 24582138.56 14819665.89 13455470.72 27506286.33 25527505.52 54376541.42 47327518.21 27208740.71 23252894.17 53750143.56 50139423.1 484171716.6 488233005.8 35179704.77 27410657.13 57443826.47 51305582.86 41659884.78 37262721.71 71397641.49 71837506.47 49188960.63 46044915.36 66050880.81 56999378.54 65566.46012 87929.43056 81232.33326 94650.4427 62514.06888 7134253.77 6991387.449 7432273.576 7521578.91 7608010.438
L-Glutamic acid 88422156.99 84015620.76 76238778.73 135226923 106331061 111611944.9 105809634.2 134038024.6 135825059 123834178.8 79526505.77 79756512.14 109062447.9 117587439.7 91441883.81 110307170.2 48162205.12 69691334.33 131644631.1 134133077.3 75892917.42 120075069.9 96104740.7 97513966.91 71424058.48 64352669.79 75870914.55 85221952.86 121073480.8 114858771.9 55630652.43 60236767.09 41389443.61 60051013.88 24575132.49 36684803.3 61773593.61 84885056.52 27206198.6 21837387.61 3510289.696 1925133.494 4871286.633 2308269.474 2769125.155 408479097 370301907.7 427503479.2 473453818.9 485162503.7
delta-Valerolactone 44632695.15 50523020.34 141550151.8 134962841.2 58639242.62 55356654.68 99636029.34 82759872.58 100630268.9 53345160.23 55627446.37 32358503.78 83239705.6 44701014.6 55798296.97 72974909.28 74671439.1 68544324.54 50631050.79 40556400.5 100767956.9 89281945.76 62687850.07 58791603.18 89635359.62 93154615.98 43150945.36 43874439.06 105271099.6 92938340.26 374255412.8 468089223.1 296291432.5 286107698 364597309.4 322276527.9 141252575.2 220404892.6 245108165.8 160873291.5 1256848.635 1286390.399 840046.4594 2079506.072 1234936.585 43316354.18 40420847.79 64948343.48 42344963.52 69768537.88
2-Hydroxy-2-(2-oxopropyl)succinic acid 12449760.32 5343305.995 20288935.42 21950573.53 20887679.02 16288389.47 15354921.31 9792132.679 24140026.11 10350203.37 242804960.1 278679190.9 15738337.74 12010865.66 18246807.31 9168634.078 16390874.48 9131893.588 11498629.49 8768497.107 15317277.73 11852041.78 422352815.9 424405676.7 15076875.65 8944287.507 32268502.55 27711103.48 12218560.04 11543372.9 21980572.45 16928716.98 27383419.86 28125483.9 15229518.35 17236222.98 16629033.19 11577881.54 14261259.7 15438394.34 244288.6157 219484.4301 319552.5941 248519.1084 217163.0821 14708696.86 14268121.88 13312481.64 7848392.303 15671985.67
(2E)-2-Octenal 56308201.29 50449818.43 121727671.7 121654821.7 104539129.3 95586094.99 78345576.36 71523462.61 66631528.72 53258941.76 32711308.96 29034312.49 100925824.6 90646544.43 80428578.12 74408185 23897751.48 23660805.98 61492605.45 57694653.78 115244701.4 105614339.9 89463620.24 77266892.94 117901531.2 114583394 31645210.07 35680776.59 80668920.92 67440801.22 119858650.2 112120123.3 196979685.6 188017044.4 431669316.3 430177666.3 83604849.94 63192387.86 132301261.6 131061040.7 1467597.898 2160450.469 1425581.569 1967274.496 1509789.455 16577959.58 18103480.5 19877410.71 18073673.44 17082137.08
Melezitose 209697984.5 187896251.9 232095338.4 197699128.8 207368003.1 185374781.7 228078281.4 233656049.4 330353994.3 262649629.7 126346887 140856033.1 198012322.8 204349174.7 209562197.5 183530156.7 155221685.2 172209186.9 217779398.8 227700090.2 310544329.3 255339286.3 201511757.2 198667379.8 447441121.8 449384575.5 146699446.5 139977708.5 77998010.14 70716733.06 223691834.4 225025608.5 118108571.1 137279782 286382977.4 253561909.6 222634293.7 204610004.7 323050461.6 396504153.4 663118.219 412064.7642 930655.2265 500354.0031 408616.508 173120287.6 169429642.9 173964372.4 160747005.8 181577442.5
Isobutyric acid 148320781.4 137769418 175333139 159628436.9 82445638.02 73119135.83 142960268.6 128564565.8 104601535.7 96563984.81 63246180.45 57793779.57 70624831.99 65130919.59 74769393.85 68136138.82 51672240.95 49595615.76 67799821.18 58712701.06 168556224.5 145244670.9 126583892.8 109837604.4 127693898.8 118323972.6 428095769.2 443289269 157956903.8 135313661.9 135954642.4 121248192.7 123258286.4 105193813.8 123424640.7 114643236.3 121851677.2 110433231 118867069.6 115515958.6 974018.1763 931354.2954 1055228.717 769952.5125 849513.9331 3078330.073 3244046.899 3362660.983 3430723.758 3075095.1
Phenethylamine 15709273.38 13602276.57 28989782.78 27977072.78 20744045.77 18758405.8 27721921.13 24390972.4 33998656.66 26176600.66 108172340.6 97765931.82 132504715.4 116998757.7 119521416.1 100275497.3 89694317.13 83528074.15 135956338 117361394 26512574.11 22908537.36 16104166.05 13683412.55 29936682.18 28385397.42 14866910.31 14451931.24 29944826.98 23411852.42 115564725.3 90052824.31 354023606 323768827.1 446365975.6 120376214.4 66731677.54 62984034.56 154296655.7 146336743.9 72810.57412 79544.19553 104499.6472 80734.03577 81403.32141 14888010.28 14914722.54 15123301.75 14852976.48 15073832.94
indospicine 309899001.7 28521946.16 47624125.96 43532929.55 14826008.34 13322060.47 63651000 72460086.37 107362788.8 65000811.37 277757054 282846363.3 6738102.875 14497328.99 17309267.43 113535048.9 305158686 218136279.8 8465830.526 5652834.766 27324425.83 179009637.8 290390998.3 146740895.2 121543200.7 118097625.5 126285749.6 114074887.9 16023532.28 162205602.1 473217061.4 523114118.9 227394058.2 227467027 218483336.3 216514509.1 219748497.1 170123897.1 147313877.4 127836788 78630.18825 285160.9674 104139.3178 100539.3127 74030.56618 143712987.9 134168088.6 138242239 111608176.7 141277344.8
2,4-Quinolinediol 120964037.8 110250124.4 77713718.78 74488656.56 88635781.84 75233233.61 87418673.79 86046500.14 132757518 114218866.8 75398947.12 67440689.62 82562831.47 71139490.32 136429294.3 124123150.2 133682301.8 121421156.6 140478935.5 131450250.7 78009804.87 71751783.2 142654267.7 120691159.8 89179039.07 80392337.8 75929314.11 72878123.07 122179738.7 109939050 180438773.4 177175756.8 303948273 283595248.5 194393445 189394453.5 183163626.7 168002727.1 458888088.9 444085157.9 499639.3978 427599.4074 717639.0682 477091.367 524507.965 77757700.72 76095086.53 80441649.51 77478185.91 83631747.13
N3,N4-Dimethyl-L-arginine 32213103.41 28719223.3 96955245.85 78140440.42 75478894.54 64783213.3 81904355.63 97182251.62 83487778.41 65050935.2 63829395.33 54631032.51 87559541.3 84355370.31 70039111.2 63900061.15 47478152.57 48806569.9 45622303.7 43195800.84 160716231.6 133027254.4 53195570.84 47096433.68 85960096.94 86704654.75 49090662.16 48636806.28 103258801.5 99716922.27 248719730.4 244770217 159627900 173121952.6 447482577.4 427207885 119897263.9 129177399.3 174553514.8 163672582.4 132054.3079 62127.71889 173989.9728 69194.9536 60475.26591 78454367 79150889.23 80676716.25 78561247.22 79286462.9
1-Methyluric acid 214010114.1 200787182.6 294212762.4 284403392.4 255275941.3 219566377.4 223903510.4 201864511.5 281419453.7 235286566.7 211043176.1 177625240.3 204496848 109701897.9 184701674.8 166236777.2 190756806.4 182257508.7 184729017.3 169423975.3 265979043.7 237119581.5 233106284 200017909.6 298776931.4 287500426 212907225.9 201842608.9 283377560.7 249029896.2 427707005 351503635.5 428528009.9 410212108.4 463932446.1 407243043.3 418647689.3 375939296.5 374152200.4 419631498.4 748032.663 102386.1938 1026837.098 142304.3945 667881.9832 161985952.8 158237436.8 165157385.2 162170634.2 171697243.9
Panthenyl ethyl ether 143493222.5 132552866.9 168449239.2 157087819.7 98606090.14 88376373.58 159581615.7 140372570.1 118507281.7 100677143 102756333.5 96715016.84 95138183.08 86996345.96 107375424 92809740.87 94422791 86795958.26 89682416.5 80583320.12 178189211.6 147812303 128268542.3 107734287.5 126552739.8 125676024.4 433769093.9 417556872.6 162718267.9 131604616.1 147238344.9 142969206.9 140167280.7 135237141.6 146223983.6 139835667.2 158946756.4 139004613.9 157514635.2 139574351.3 321295.6898 383041.016 419675.1624 380297.9158 282503.7467 1260211.338 1326175.016 1278952.035 1273385.594 1138991.591
4-Hydroxyprolylleucine 52449049.39 53314697.56 123063456 117490949.9 56926183.28 67121796.47 62157863.68 63069813.79 101747386.6 83686401.47 33427969.37 63877007.61 98664422.69 103466272 58579609.14 58677956.84 50956830.86 61012185.92 61783702.66 85297657.66 117964765.5 117619489.1 572106.5079 54522300.59 119897879.1 112441149.9 76159767.22 69976599.23 115400823 97139918.88 361657828.3 370949728.6 172240486.5 218304013.6 451020633 451705937.2 226608655 209949302.9 299624628.2 263336186.5 78481.37616 59833.78808 93295.52495 45147.79732 48139.91655 78207222.59 81977812.42 77330821.8 76862313.37 70530276.85
Diethanolamine 110551839 98439370.73 94781362.75 86450247.74 49711906.01 47340433.84 102348604.8 55521071.36 39702368.21 81651968.22 124076228.1 111429641.7 54642515.43 52526064.49 104041600.5 89529947.34 75780208.34 78880829.31 76151305.53 66917665.09 108240244 57165920.18 121004052.9 51625204.09 89397477.63 88705805.34 52404649.87 51737149.27 64744447.09 87050864.03 252527824.5 229358062.5 216283491.8 194216370.5 276136785 266819827.8 395582964.6 331356907.4 230153751.3 194910544.1 14496390.86 17236633.18 14686739.65 15753866.46 15568256.25 67298320.2 62051152.68 57034790.58 69430512.5 67831240.3
Metalaxyl 10698694.21 10499688.72 15077855.88 14506718.97 34726059.22 29354147.96 11670925.68 10067376.46 23956371.86 18889772.34 153369942.6 138196173.6 12861526.22 11758707.95 12467270.88 10594224.23 66080731.93 61594447.1 14961492.95 12346099.41 12123311.78 9996256.343 13522456.63 11122448.85 10769865.25 10116687.3 15897961.2 15235274.71 25687368.03 19823213.12 411172133.8 404089704.8 412371845.3 373214691.5 123163934.3 118461494.5 138031672.1 130723571.1 87574330.94 82168560.9 145956.3611 27739.93894 125238.7879 197673.9365 152153.6872 24494953.19 24037232.22 21881052.01 21348687.97 23220040.52
Edoxudine 56465713.28 46419364.26 163391473.8 155680584.3 126507507.9 107133188.1 122458323.2 109959184.3 177972682.3 126957917.1 140852113.5 93889483.58 151721818.9 124370830.7 144542605.4 122804956.5 97078234.45 59689859.96 146514767.8 145017263.9 124644187.1 96894704.36 92307727.78 74302237.61 181802991.4 163747673.1 97122965.97 91434069.24 118066256.3 94814190.73 399815254 385855380.5 319364753.3 292997573.9 423979016.6 362727011.1 312367013.2 303367352 353682829.8 402953403.8 172763.1412 190200.0135 223663.9231 179826.9454 158485.8808 89256346.88 87734961.26 79868484.13 91448350.96 82989604.93
4-Vinylcyclohexene 43519458.51 39216639.24 106491267 107856152.5 90676372.04 83257364.11 68030806.72 61914046.65 55865016.9 50859806.49 31571830.26 26867313.25 89880115.32 79736099.81 71525601.93 66068401.66 22615428.56 22151110.12 51557318.19 49362884.92 98004390.67 90995409.14 75201738.62 63441879.19 101455754.2 98941193.92 29952250.42 25330973.06 71342570.92 55941457.55 106700189 100872028.5 174788714.6 166005352.6 382525687 380700802 75207677.09 59610211.03 112631001.7 110568622.3 548451.1477 677497.5467 615086.6969 805489.5515 626626.9379 15148306.32 16430318.13 17931334.52 14651784.72 15319009.01
acetylserine 210814598.3 213934638.4 338584672.4 296371019.1 281446646.4 286326068.2 255690692.9 281308985.4 320528790 283146967.1 266724961.6 235572800.5 234841287.1 246027774.1 379787182.2 344802208.1 231621242.6 263953741.5 270941243.8 274353592.5 286080835.5 314727145.4 220824257 143657469.8 327712161.5 132180531.9 286426142.7 270749114.9 265478907.7 297168068.3 232899474.3 263920463 31570689.74 26991417.58 49985364.85 59946676.99 298500341.4 247492622.3 133049659.3 165469857.3 1611181.498 632081.1065 1859544.092 992990.1379 1138201.966 406949075.6 407891125.5 402404608.5 26463501.49 400319202.6
N8-Acetylspermidine 81656058.73 80506724.94 156537517.6 149072368.7 103762592.1 85427366.1 86708685.1 89726438.6 170028246.8 170566125.9 103271740.1 92257109.29 72343364.41 67423631.33 108714252.6 103215194.1 116618137.3 118274776.3 73356250.05 70390115.52 146975209.6 121226734.3 107251155.9 82550134.09 165408953.6 167563195.3 89627321.56 95778608.18 144077795.4 119583965.9 405352081.1 418206082.6 199088028.8 179954468.9 363057216.3 363979497.7 340265456.5 335601530.6 286451565.4 246869234.5 43422.0389 39572.95112 61952.02511 40418.72613 42502.15541 127046619.5 135494032.2 132201723.4 133212521.4 115223455.5
2,6-Dimethylpyrazine 99664902.19 99276222.81 222103451.6 219102452.6 115361070.4 93827957.25 134828406.8 136564793.2 155594967.4 148135843.7 67948674.83 49664859.1 117389172.6 100762889.6 117951790.5 87921589.67 87850238.38 98114952.44 95611846.64 91906090.5 158999669.2 120203446.4 157128056.6 111138156.1 129642679.4 115148227.2 145004646.8 148739189.6 207049255.7 182005289.4 231145938.3 236814228.9 155449520.6 116925185.9 408203482 396708321.5 192561916.8 176170307.4 108448394.6 153340830.7 1473014.704 1383240.719 1512811.453 1409380.476 1429541.952 139669312.3 141522225.6 146179297.7 141748474.6 142581056
2'-Deoxyuridine 26956983.37 24623140.63 27708976.36 24071990.75 1802635.288 1606187.533 33769536.17 27087432.55 16178409.51 22204610.44 85727781.81 79707670.11 17084591.46 20304750.37 28637023.31 22295873.67 408711035.8 391682811.1 22458730.25 17688070.62 24304334.63 19804093.78 31712312.73 26196424.03 42036403.21 34354034.45 30130242.77 32068846.82 31407707.3 25634749.37 37655747.75 35437586.87 13679697.56 11285011.36 48251970.01 45006478 48227860.33 42843731.33 57968921.02 50474140.47 478297.4708 458194.3501 516122.3655 446558.383 468377.4956 21592201.62 21237485.02 23058733.61 21953129 23643248.4
3-[(1S,4R)-4-Hydroxy-2-cyclohexen-1-yl]-L-alanine 40681959.63 33793147.83 96654317.57 88466483.16 56860919.04 50197911.36 67780324.37 59362594.98 120878624.7 108594825.8 69085183.41 64891057.27 63016067.19 55132446.62 64942718.44 60532519.53 57173662.23 54438052.83 79433546.87 72305053.52 80623984.99 68230358.86 49153400.19 46757282.06 127816297 128760558.4 50104823.67 49931963.01 118789422.3 101126356.1 382879019.4 352456392 378494020.5 360215800.3 314915365.5 315951379 280977916.1 250632009.6 444738846.5 387577424.4 355490.2084 636867.3394 513104.9852 631418.2262 546364.5763 64657039.55 64805462.28 66168608.16 61863456.67 66012158.79
2949 4775278.275 3344784.158 117511629.6 119374413.2 8348824.873 7926902.753 29090034.63 14493534.02 12536649.68 23984948.5 1060255.58 9837852.734 92415128.42 79162671.15 7101468.21 6169255.952 3568889.537 3977869.003 7493358.985 7348463.005 119771588.8 85197413.49 10977464.66 8879509.234 114533464 105412457.6 6558383.859 15129495.42 110697291.8 84352786.83 394051492.2 349544879.3 22857153.61 20378155.21 434924732 431440750.7 3720172.4 24603794.21 24666647.39 32454165.21 59915.154 51319.35048 69879.24682 52419.47274 56582.03103 32147049.02 33159354.71 31129539.18 27727035.29 30029827.75
N-Acetyl-S-2-hydroxyethyl-L-cysteine 113207313.5 115690201.8 116925828.7 119941451.6 87656300.97 131973075.1 102471229.6 111829723.4 92322585.98 103404157.6 137440829.7 140216364.7 121760083.5 126206885.9 184403803.4 82416135.68 89392050.89 93998876.61 103588384.8 101664923.2 343412510.8 162978340.2 176357363.9 156262974.4 164913304.4 144179662.1 62551909.18 66240877.21 94077974.15 138313427.9 356006620.8 343530373.3 220294715.1 123934810 343421695 362082827 345222053.6 327905222.5 298983006.8 309134014.5 207491.5114 246688.0398 141028.2589 176746.6962 156790.6572 98366234.87 93068873.35 91683290.44 89207723.25 101036852.4
5-Hydroxy-DL-tryptophan 99913260.14 103348122 176640372.5 159923908.3 150950884.9 129672772.4 176990857 139157205.3 152364804.9 135204163 185166294.8 177496922.7 171661122.3 165873197.8 192152425.1 148645147.6 180381551.5 152715334.8 167846081.7 150245719.2 138814553.5 122871292.7 102545011.1 91207374.4 141392348.8 155179847.8 87006240.7 95359560.1 133408272.5 125536401.6 339866543.5 400185930.5 195150008.4 300415588.1 363782684 381636728.5 374804074.2 351669855.4 413956022.4 420991343.2 236188.4632 196169.0318 220472.5113 193900.6339 231523.9156 82918957.74 80468866.64 81787400.89 81359066.08 86596118.71
4,4'-Thiobis(butan-2-one) 62434459.86 57634511.33 125368598.3 125299350.3 73890503.28 63169076.1 85703240.53 75597298.59 100467074.5 62201791.86 85585233.53 75878762.96 77821501.29 69254280.21 160743218 144174285.6 79382533.29 73114068.37 47725439.46 42115601.98 106386606.2 87473000.54 70271364.62 57549589.59 123931587.4 119380927.2 62613757.46 61220239.9 152446578.4 129711804.9 340127967.1 63527058.38 201531302.8 181426195.6 404750626.2 80633708.91 264106263.6 236776899.2 68976813.87 59009926.88 79392.05434 63130.49807 96889.83446 80503.62324 143304.1857 60957911.18 60811294.35 61549621.76 61236717.84 61834698.55
Biotin l-Sulfoxide 1780624.343 1652443.831 1459123.527 1430282.749 573464.9803 558991.3392 3779557.713 3467605.859 2258523.661 1822472.804 750314.4045 581734.4883 2588016.872 2008534.048 1339701.422 933621.5334 1316343.264 1280763.482 1284127.512 1727804.599 14084468.85 12478612.57 1498178.025 1279691.815 3793810.61 4143750.187 637458.2924 577866.3019 2242488.049 1776758.808 7057071.435 7126506.744 5266728.793 4262577.621 431242534.3 418239448.5 5668428.413 5839541.203 10766862.41 10733474.06 132450.7658 113244.8466 163665.5688 120781.1482 126924.903 12006527.06 11998708.07 12111965.47 11671125.44 12150860.6
2-Acetamidooctanoic acid 23746184.34 23377588.74 40365320.27 38486439.17 50566043.56 27659742.61 60139337.66 60778696.91 105879636.6 94604353.84 30679527.9 30340555.43 40198523.56 41431790.35 31038069.37 24688438.77 42338184.12 29035981.9 73589573.46 69300089.29 46217180.24 39250175.64 32422658.34 27909622.24 98623651.49 101252372.1 29584455.97 31701490.69 57761999.43 48322713.02 241012758.7 226567267.2 422601753.7 398666696.6 264107875.6 262065924 189743299.4 170620431.6 253004554.8 235465186.3 245416.9792 147203.9693 144231.7739 170490.9976 182877.5199 39186335.77 40690395.85 41998760.17 46899254.52 37526612.21
N-Methylhistamine 96279669.31 96204403.1 215989240 210973795.8 111527379.2 90216182.78 131109916.1 133145396 151117120.4 143823239.1 65918376.89 48127420.14 113386129.5 97523093.36 114580628.6 85538647.82 84919452.08 94832365.21 92701038.24 89649005.1 153843252.2 116543906.4 152653515.4 107178111.5 125907608.7 111286036.4 141845990.3 145310669.3 201690805.3 177424702.3 74915905.84 227091403 154608713.1 56350340.93 394474442.4 384854406.6 184785555.9 171849452 65061784.71 149083981.9 1817744.466 1780540.579 1181982.115 1932956.402 2121624.597 135907437.5 137554756.1 143056610.6 137872557.7 139849667.9
N-Acetylimidoquinone 41038460.7 38141972.27 125119436.3 120612178.9 67356785.55 63813816.52 95344549.52 89914945.35 160908903.5 123382623.3 58836674.47 53281251.04 103043474.8 105648528.9 80359166.55 70881712.3 54364994.75 50160819.8 114099253.7 108146369.1 113745954.4 103259344.6 56792503.9 52414119.98 156216010.3 151195590.6 94828985.95 99305337.9 134747731.4 114552137 358147295.3 330514271.1 400369114.5 359838976.4 326118118.2 299351566.6 230206109.8 230985603.4 271457396 244827980.2 153069.179 422012.8773 92426.54775 368714.2365 669810.5507 105580407.4 105218511.8 112710482.2 111851202.3 112707241.6
Ethyl 3-hydroxybutyrate 135754103.4 118112756.8 177306894.8 159971726.4 165158045.3 147850990.7 135618313.7 131952989.1 145648962 126520963.6 114297633.4 104953496.9 171613856.9 155371079.6 121726549.9 108549978.9 128274009.3 124591742.2 169235468.6 153427835.1 166098610.3 152828642.9 138281532.6 126075546.6 193056140.1 184372452.7 113798642.6 110609548.1 166268700.4 142715380.6 315304955.8 284476967.2 345149721 290217594.1 410196975.9 374653552.8 275531738.9 254644525.3 359175062.1 326807908.2 2755487.269 2129469.678 3487022.288 1961193.365 2411575.355 96130166.91 94135032.3 100927302.7 99863783.66 104107050.4
Otonecine 39701068.15 39193297.72 87463268.26 62063228.66 137367886.8 140289825.3 44689672.45 40279506.69 67780958.31 65726277.3 175209385.6 176926916.5 39379217.68 37017589.97 52842429.86 73309330.96 69736003.32 64597402.01 45680103.21 59358156.2 79685855.07 85932293.21 1098073.248 66963613.12 115106156.2 118978247.6 154195498.2 161627264.5 56601985.38 70778053.84 269873397.1 242794739.2 260918930.4 281184804.8 240510942.9 236334794 340481747 329374117.3 287074124.2 395051206.8 71525.60556 93884.69527 173795.7095 90171.26306 103025.7995 79880688.99 83390015.56 86510930.47 78132085.85 79520305.64
MFCD00025555 39282384.8 38823813.62 86854423.33 61336454.59 136840825.8 139728302 44181607.6 39873716.11 67139629.72 65204872.99 175033266.5 176512871.5 38479035.76 36163679.51 52175419.02 72777065.21 69350635.51 64147861.75 44863340.52 58861913.89 79208565.47 85564695.84 760056.4011 480688.486 114681012.5 118584892.3 153773915.5 161183662.3 55839114.53 70155685.14 266064691.9 239774654.1 258969859.2 276939207.7 237769953.1 233057476.6 338068659.4 327702602.6 283712131.9 391755657.9 42196.12072 43522.23009 65987.93826 75280.44295 44100.29274 79540598.3 82918362.53 85622470.45 77290504.68 78902128.48
N-Acetyl-L-histidine 131978287.9 104509721.3 299086411.1 286844059.6 137722096.2 17220237.51 170531349.2 20718870.02 222803981.4 200662339.8 136784718.8 126536882.7 169480509.8 156992667.7 224348983.1 237492501.9 161047247.2 148737618.5 156357020.4 156045458.3 220879056.6 188954121.8 173280994.1 150057011.8 190695717.1 237564490.7 99904162.15 101413158.9 246825182.9 197137431.7 387060931.2 226374321.4 166317086.8 185949547.6 204589488.5 370922448.4 309991160.3 282413424.1 185270223.4 212469258.6 439736.0492 282551.5522 701686.7671 296533.1257 274337.3169 163551080.7 159691433.1 163844130.8 161443831.5 171598042.8
2-Oxindole 620421.2944 51753292.02 89389793.92 92338401.74 91364386.37 82466953.94 83279149.09 81396435.34 114802064 101270812 79632707.11 70067986.67 86311386.87 79210975.25 49660818.51 47168510.52 44533506.44 42906444.6 79839138.43 74135570.23 109007379.2 101238365.8 51169286.57 53192262.11 138046050.7 124130258.2 89074841.26 85749459.31 195338007 163025076.9 255807106.8 224576135.9 187161747.7 176981368.2 374203313.6 395056963.3 138500886.7 138796847.8 147990670.3 167223374.3 35157.83072 149654.7324 709812.8088 187453.5324 339840.6194 72080898.75 72467759.29 74560347.67 76722456.76 73478349.14
d-Valerolactam 13874055.42 13057877.87 77000244.63 78245059.76 9851282.604 8838689.934 12940148.54 12066269.22 28503690.72 21316518.32 17268456.34 14693375.08 15918743.27 14675740.41 85968554.57 74315662.49 15651138.09 14134918.13 22996354.49 20684634.87 21372923.71 18055125.23 18474768.57 15724864.02 32287663.39 28943597.25 16169588.97 14592817.71 75258122.95 64072003.23 381474021.6 353131857 209791478.4 200634177.8 275704592.9 281192331 185554991.9 178657731.7 358690774.1 344933812.9 566844.8346 1143955.26 706632.7106 1227154.211 1306179.377 43635338.92 43206504.11 44003510.07 43771774.57 44849513.8
Mevalonolactone 23558202.58 24050978.44 115386411.3 33618922.19 28115140.03 29734373.23 33537674.73 33176647.49 36066002.44 41429456.53 32962061.13 38552144.89 28487234.57 36515695.45 30519088.22 29309049.58 41630027.99 40060528.19 44474561.31 45632647.6 112790643.6 33731307.37 35335831.25 31120291.77 41513766.52 47410251.09 13010186.98 13514945.63 139325432.5 20105021.18 376930415.6 329822470.3 211756479.9 163505140.8 293516280 308312040.1 243578995.4 216387613.9 234878758.5 277061361 2660919.775 2123399.653 1826223 1491071.585 306513.4936 11406493.56 11350421.23 12172149.07 9721230.291 12318498.64
2H-Pyran 7894227.677 6973848.267 10600107.45 10779570.68 11161844.88 9092942.31 10720554.54 10302812.68 12363264.04 9429676.572 13490664.97 11583614.49 13335286.6 12373564 7618803.199 6706170.083 9042933.748 8249355.402 14538510.56 11688439.48 15213196.37 11481616.49 15193887.36 11630733.76 182791502.6 19320462.03 12447992.77 11867350.12 20280845.42 8831536.794 24795162.91 29985056.14 39766790.84 38157751.46 355393245.5 56757083.6 19095200.6 19556279.53 41875502.37 36871160.8 2845090.91 2475336.045 2507477.731 2839735.219 2851975.535 6909882.084 11876718.29 7177112.636 12526324.59 6968129.175
PEG n7 90066582.08 86180803.99 67047363.81 60305153.07 31915835.31 30785430.33 45876188.08 39857863.35 48740250.9 40313085.71 36833737.35 30796434.71 38275231.04 32616106.27 46201376.45 39072855.62 48106273.13 44459875.07 43793870.57 37905171.9 55198482.92 47338684.12 39628686.57 33450994.66 53502100.34 54939130.03 27598886.2 28804813.43 143094054.2 122634829 370415323.1 300872382.5 129095860.3 122524949.5 285866723.3 284151016 103345122.2 101259245 152805876.7 160297957.5 14047444.11 14422559.17 14256569.94 14558652.62 13586658.31 49981355.54 50171884.84 49325901.9 50522979.53 48961563.26
anticapsin 75662785.09 71100513.51 65762972.27 88708450.4 94485311.47 53327848.84 99971599.72 97666954.92 93526867.01 112487823.4 59974014.21 49548992.92 100890462.4 82962992.4 73631817.86 81922712.63 66625895.31 57861633.81 95662365.03 82002989.61 116405422.5 103108822.2 83554130.62 74791773.81 110929227.7 106312471.5 89967739.49 87578221.21 87814241.67 52824625.23 78130891.71 194946903.2 110526325.8 117497810.6 155835845.7 334933588.3 259024743.9 157343999.8 384080106 180257468.3 404168.0417 139219.9887 155030.2022 134445.9023 356171.7032 55877442.01 52318128.58 56784535.64 61127537.68 63468303.96
1,4,5-Trihydroxy-5-hydroxymethyl-2-methoxycyclohex-1-en-3-one 66166588.4 61121745.31 63092141.17 59064663.4 82403643 73646309.12 64249350.11 57251356.23 71715560.89 63736250.13 70381053.7 62799964.88 47310105.34 43335441.71 40215951.28 35155174.01 100980346 99091817.69 46191043.53 40910637.37 65775969.01 53620131.29 89800749.11 75898602.52 67228030.61 67292939.33 54015805.81 53250634.18 61192395.2 53507925.7 151101084.5 138814090.7 286263825 268098725.4 38870964 104200580.7 373393352 337469589.7 35067870.41 99376110.9 391577.5414 367055.3273 351136.2308 144897.8341 516319.9671 21765281.03 21548222.07 22080011.19 21821486.81 22501929.13
(1R,4aS)-7-(2-Hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid 146907474.4 130773459.9 91700485.65 84678017.85 139415911.8 126955374.4 192034606.7 171424850.1 97664323.3 84946327.26 214292228.8 186665369.9 202350325.1 188020507.8 15527258.97 13758937.17 355602170.8 297794549.3 85693271.52 74769487.22 137493760 109713505.5 57060140.23 50991081.04 349137018.3 326567153.2 20344725.33 20320445.68 20961235.84 15426965.27 69614205.69 68361310.58 6004734.666 9122272.371 37174532.29 34435811.05 7475503.193 6954692.674 53170879.29 49354488.91 637720.9781 503544.0148 628447.235 499644.4084 751885.2956 40727004.33 41200868.93 43758838.94 41656125.57 42573782.83
phenacemide 13617584.15 12794919.58 6704640.984 6522363.523 3334952.175 4073257.488 19465142.42 20023429.38 6554673.994 4270601.251 2112871.225 1923875.081 8922780.68 7905526.273 2471514.475 2621586.616 7222958.099 6357821.401 3945226.822 3662433.522 19731260.06 17705692.89 9156313.258 7949554.504 8108606.817 8153839.837 3698254.493 3231599.658 3231741.333 4236046.405 20463263.59 19419694.67 14374221.04 13828005.56 378103941.2 365431162.4 4833845.294 5469550.646 27552611.93 29151869.33 39066.69343 54457.97852 77454.39051 155591.8181 38230.2559 16469612.81 16023907.66 15877921.01 16231164.59 16766641.84
NJ5000000 4215098.825 3872805.099 7249247.345 7621115.871 7145257.527 5583279.159 6351737.807 6694309.73 10049173.62 7226316.816 13617691.99 10659604.09 7875729.487 6500195.617 7973425.269 6671038.656 1667700.638 2154094.617 13458668.36 11760184.2 6601498.917 5880858.097 2688391.084 2239582.528 20169874.17 19164710.2 1494321.84 1363486.313 5218802.834 3972340.634 50829362.56 72673929.59 52585935.01 45293987.06 87356516.35 76186291.26 40148961.4 37194301.35 264424603.2 388344343.6 321885.7644 488436.9525 106761.4004 304330.7575 291898.161 29605444.12 29196571.91 30348078.23 31366411.23 30958600.17
Dihyroxy-1H-indole glucuronide I 33767912.12 27287298.24 98852090.04 95195641.59 57079527.07 51117860.64 72106269.28 38412989.23 146661948.2 135716052.4 41987938.05 27966082.08 89729036.82 61191097.19 37313638.87 37018559.08 39321801.74 43957951.91 81715703.56 76780869.72 89710674.08 84760695 31156039.84 42373128.39 117048066.9 112202899.3 38558601.56 55111349.38 169049510.8 149966396.9 345488548.2 296123645.1 329656852 375197781 308892339.9 284362693.9 230077058.3 215876258.5 232570890.8 203260129.8 150715.7001 126115.1993 147761.1389 123747.2569 124354.3437 35229156.47 39039196.29 46346942.29 37363028.58 38270393.23
L-Kynurenine 129922062.8 130042179.4 56513144.13 56577503.44 105495228.8 91707429.71 90235674.08 86164488.16 140855603.7 92243872.35 60622828.22 45892791.35 110822277.4 88692824.78 42004639.44 38902926.88 67101674.37 63996850.98 93276341.46 81865016.64 94904739.66 78327297.53 168071796.1 130856361.6 103194988.5 93098161.27 89280599.94 93500073.58 112167586.9 90947198.87 143697979.1 141879522.5 102665983.6 92982152.88 279407264.4 269367442.9 205265258.9 161534557.6 374200173.5 307047065.6 237062.4541 247957.7172 484437.7542 80364.0984 80885.95762 63862332.15 61531390.58 62117646.08 64149612.57 66685045.8
Taurine 142239616.2 134682601.5 139785247.9 73382909.62 274007163.4 230261811.4 206409773.3 247493148.7 150942181.2 223856082.7 123947105.1 115915680.9 294386988 286125893.4 109717302.2 110830739.9 116645520 172974365.2 205404788.9 219552207.8 198873096 191482081.2 138662012.3 147378550.6 142766487.6 150504758.2 120037077.5 141869397.5 102650029.1 144411668.4 141766956.8 109873982.8 272658804.1 300493907.8 125662278.8 228933353.2 367274993.4 367471967.9 133067346.7 184213548.9 105626.9138 104793.8615 1128056.369 1490662.664 1337196.888 123369928.2 117674060.7 147704301.8 118906245.3 158359303.5
2-formylphenylformamide 90331741.87 82611325.93 245510808.7 229972068.3 131857150.9 114998505.4 172135164.6 160008057.6 330438740.2 290351731.1 117292222.7 104713630.1 220042189.4 186507506.3 141253079.5 129848961.2 125090497.2 111151776.7 282422660.3 264567234.3 173961688.1 146981283.7 114525530 95785283.01 284609121.8 278865045.5 127283955.5 128799612.9 261914894.2 234200264.4 340313938.5 308327047.1 374962995.8 372270504 329552466.8 317445649.6 252107744.9 230092177.2 376295397.5 269438402.8 2895266.99 1969697.98 2961737.174 2224470.467 2273513.869 113027512.7 106207852.7 118942241 122306794.6 127765026.8
1-Methylinosine 59794351.17 53261849.97 111561695.8 110072803 48975302.69 40559515.82 69871630.23 67978029.29 123072144.7 93208787.4 69656693.71 61018029.6 78320678.95 68522404.38 88119945.4 77976394.61 58038386.6 55367070.25 86854080.82 73325706.14 92308860.59 80386503.16 74646459.29 63589646.25 130544088.6 121758473.9 49076056.43 48937578.63 112927108.9 96330425.08 334214751.5 322658009.5 249684447.2 245874824.6 373237109.3 371093648.4 319131486.1 287640143.9 351009827.4 335636765.6 81591.31597 77202.58072 123955.9646 74239.53926 81209.92774 65133769.97 64138281.05 63707779.33 65259790.02 65646438.05
cyproheptadine 22729264.76 19733100.02 29569424.84 28741227.11 25908247.91 22231792.79 28578054.98 29609808.38 38079203.08 31648966.39 24972120.44 20989279.56 22793438.73 20685935.39 34890020.78 29334006.4 11262897.12 10095427.82 29333104.68 26830137.36 26980683.66 23316774.68 20727448.76 15355286.75 61551509.15 57560455.37 15468902.39 15472885.58 4781116.75 4183614.771 101255209.6 91682118.77 30846364.36 28613780.71 10884534.3 159693541.6 119626822 108146329.6 38948414.11 389145828.6 76847.75123 69220.61789 93712.15669 69668.41424 75218.66312 24418787.5 24079828.41 24348967.92 24786579.44 24929113.4
Droxidopa 13768314.1 11636132.72 29722872.2 25876622.17 14567066.2 11602744.31 15709824.38 14497137.46 21841702.94 21330460.25 12580045.75 12498643.28 23459128.5 23178825.1 16979188.42 13045181.76 18365062.86 18295528.83 20780849.02 21247847.18 27651041.14 21397120.67 16167470.77 13134195.31 25225270.63 24502127.22 11901852.24 11673847.53 31525922.63 26788208.79 57512848.76 55006341.6 44403782.44 41729364.82 51049314.94 48742577.61 36183263.85 24565300.96 30361753.75 388559702.1 127182.23 104324.7971 171865.8267 123841.2214 109468.2047 13047206.18 13174056.18 13912247.98 12919563.97 13610097.33
Amoxicillin 73214953.52 64282541.04 129219671.6 125979311.4 93137052.47 80163076.57 144043795.2 133395564.4 112355109.2 95151611.58 73393213.59 71600110.28 127857219.9 120042664 131912194.5 112531347.4 105119575.7 94405261.26 119866833.9 107971607 126105936.2 105176855.3 89704199.32 72950157.64 103801375.8 106614848.7 71125426.69 71867426.02 116967307.2 97879089.48 336270813.7 301350600.9 279173579.7 257934491 240867695.3 226951301.3 277418749.4 252845144.2 372183270.5 356430161.4 30312.34558 25979.1464 38855.33186 26846.84087 29601.32983 68190964.28 68681992.57 67146077.26 63701761.96 67022458.86
Oxepanone 116447476.9 101120327.6 154561652.1 139066414 139234857 124574517.6 117015875.5 111461656.3 126011443.6 105478876.9 99059073.25 89722980.72 149571735.3 134247427.4 106510920.5 95310030.76 108202564.3 108267611.8 144972584.8 131329850.3 141046249.7 129879222.4 118840638.7 106625246.7 167712417.3 159287084.4 98852652.21 95714589.91 143311752.3 123403380 272864324.8 247663065.8 300268939.8 252265591.1 361371558.8 327901857.6 237257097.8 218206192.9 305327083.5 280809988.6 3396976.099 3378951.027 3387692.647 2571125.969 2974312.273 84169095.29 82229594.7 86767642.17 87280923.83 90118409.24
2-Quinolinecarboxylic acid 305696.844 325026.4224 155310413.8 133114347.1 983527.2823 1030314.147 22536024.94 20803647.83 54318687.23 44855892.2 275992.6722 350171.1627 15308188.6 12895334.78 136088535.3 118859057.8 846021.9738 1185005.756 54715671.76 48740007.8 26175543.33 20048736.72 364749.0503 455733.5019 1186584.934 1312146.101 577112.0003 429846.812 181379288.5 155190681 337458978.7 312222171 3411387.884 3932219.698 1990311.635 2823109.055 1070214.01 1381569.176 1753226.656 2362379.339 181485.1564 118214.057 35920.3133 41912.81067 193485.4335 20806029.89 20485545.23 21186496.13 20684680.65 21742635.39
Deferiprone 59071741.72 53925453.11 73140657.17 72415478.53 4481228.15 4020775.302 69098034.69 67453246.54 92778008.29 69611128.09 5573758.327 4414823.08 64282062.22 54515656.22 70335191.49 61224950.33 74912556.09 69858537.07 57391711.72 38504372.83 85478022.48 73568449.27 61774424.32 52759099.99 92478046.76 89352717.3 4054195.838 3774234.672 69096730.69 58107594.11 189800687.3 188142809.7 11178586.18 10415461.59 250731475.6 228123536.9 293179224 269479543.5 320556833.4 288477193.4 1658327.153 1594964.137 1788956.918 1559797.025 147297.2888 42621738.1 40273827.38 40007705.38 46636280.66 45338398.92
4-methyl-5-nitrocatechol 89010646.96 74211430.99 123100958.9 129167717.2 117501514 109326185.2 118219984.8 102787159.3 142777830.7 99999585.26 107686465.5 90420204.98 114157157.8 119190005.3 115577078.1 96951511.59 96343957.45 78891637.38 129951345.3 111829511.9 121357288.8 97355960.4 84694437.76 75782918.21 120173691 110613893.5 97437520.73 91578379.02 147741284 115136244.6 258712836.2 282755836.3 211499880.1 277137639.7 263925828.6 343994238.8 229165178.3 212203585.2 315250993.3 295817852.7 265740.6136 222710.5538 235971.9446 262059.6567 254608.6338 74818973.05 72771531.2 70814039.87 70598401.92 75067261.87
ascopyrone M 171602083.2 159629893.4 240627682.2 226822007.1 171209406.5 152413548.3 188396581.8 172057688.2 142374522.7 159049906.4 175304180.2 153008782.3 191465154.6 174399196.6 180429789.2 163886135.4 168587077.4 157499307 185227122.5 174501270.2 194832009.9 165456177.4 156873736.7 136752578 179408514.7 182576532.3 131077481.3 130054210.3 220327786.2 185064273.3 305950473.1 295703939.6 286877052.9 263304640.1 297476609 250079614.9 341026878.1 317241863.1 338741674.1 313577299.7 191022.8413 6208022 13698159.58 14543770 6358063.518 125264024.6 124448711.7 127524465.5 137656612.9 128751956.1
MFCD10024834 35296204.6 33857401.87 92210358.8 78966373.38 67016812.75 65088985.29 44255090.23 45134406.66 66235087.44 58932647.27 52856116.13 51430262.76 48735383.95 46003495.72 71137847.23 70092531.32 35674546.59 36542556.64 57400835.29 54018768.61 74285939.35 62580097.56 57325972.84 52641301.25 79650711.09 79828684.23 40240669.34 36835311.93 73038739.45 67872976.58 248028458.7 236237528 135178771.7 133550099.4 327090078.6 324576364.8 172718566.5 182997398.8 321890867.6 318826535.3 175984.7004 155619.264 121388.2402 132406.7833 143019.4619 53833870.85 51629665.23 52902157.4 55944283.27 57530128.18
ile-phe 28124856.44 27562802.84 77529339.2 73807425.9 52841025.65 45312401.4 148113927.1 132023627.1 113433706.1 96044854.16 82884701.3 71194694.61 92901933.99 79174918.27 42168643.78 35600287.13 55635762.07 47348032.31 61281838.61 56225001.2 166180889.2 137400146.4 49752373.14 39373716.33 120446102.7 115705065.1 48393286.39 50900254.29 26547863.51 20076231.9 178890693 157234002.1 168815461.5 160474634.3 342628809.4 335410119.6 135829964 119358517.1 218379588.9 201000019.5 54758.64179 70760.4709 33116.49927 27351.33647 34939.76531 58721534.14 57271104.33 57928647.01 56482665.84 60836474.4
pyroglutamylglycine 67678506.01 47312835.9 82852330.88 71261580.4 144850983.8 178110105.5 35554899.39 59653217.9 87716915.24 79499968.07 69155728.94 55092149.2 54980165.48 60558351.51 39983821.76 35166974.94 55179390.95 41667320.31 50471140.61 99548753.09 72963911.64 62122837.2 91565179.86 56836831.06 91334630.35 86856212.58 109317771.5 71059595.1 62969470.14 67996884.53 155127551.7 195863932.4 328185674.6 265710696.5 118395465.2 101108153 211498254.2 267899136.4 126389863.1 121056236.7 442278.6764 323556.2466 489470.2766 291624.2361 416983.3761 50719999.25 50992370.45 76710337.38 94657633.64 77926659.96
3-Hydroxy-3-methyl-2,3-dihydro[1,3]thiazolo[3,2-a]indole-9-carbaldehyde 64888706.99 61658719.95 121690749.1 114970706.3 91339613.44 85532721.17 99723120.71 99520089.96 79046261.13 69142888.6 75124010.12 67712480.24 101658931.3 97989950.22 113292444.1 101950456.2 87225206.93 78246737.59 80271175.71 72117431.24 118775198.6 109671867.8 76484104.06 67217066.49 83842180.24 82434783.57 76952249.94 77908596.34 136384744.9 125065754.8 321881990.8 303711259.3 258102043 240040553.2 311662050.1 310079623.4 228168590.4 205536480.6 300100623.5 273669434.2 52586.27428 57657.08822 62745.41525 51270.85536 50660.53662 72907130.25 73256902.55 74945873.67 68860039.7 74422520.39
1-arachidonoyl-sn-glycero-3-phosphoethanolamine 30767918.4 23650715.03 9720429.354 9920354.254 20159767.89 13626279.5 1071616.397 890004.9166 2031401.293 1655222.467 7617831.328 5571371.135 22960271.16 12738889.95 8294569.217 1085044.417 643542.799 619511.7149 9088577.484 4686260.001 13857932.49 1460444.287 9641028.834 879819.9604 2156506.116 1774593.199 8079884.844 8612256.33 3553925.641 8825717.254 13946768.92 10554434.16 4125824.43 3184831.551 16572796.65 13325628.14 14646132.86 10681490.92 25609046.08 20300956.2 317966.8355 691156.5703 272219.0081 303285.1843 258222.5427 283946921.1 277033959.8 268170691.9 269614315.3 284315961.3
D-(+)-Pipecolinic acid 26646305.39 61234788.19 34309117.25 18599288.16 115067131 31287455.09 20800164.34 65805958.7 109480007.5 105261588.3 33274221.45 101725553 13866340.5 95571061.94 21166194.17 20651285.25 21860248.87 16339413.3 36419470.22 82580209.86 50115895.57 36907415.96 88380525.32 61160649.89 28832811.94 107653674.8 24461278.49 84556870.7 134074784.8 120745377.2 72816551.92 340548370.8 34253122.18 58058184.69 49783219.82 142778721.6 55497654.96 287103114.7 104321550.5 95024262.61 2756954.373 2259478.519 3041614.212 2374602.035 2659050.598 20148985.53 77440782.66 18587679.13 77440782.66 14642367.85
DL-Lysine 78778038.84 162224789.6 193723095.1 37650472.13 131032080.9 30262811.34 44261724.05 32235665.55 28908399.81 108503658.2 56235062.13 48642453.65 69002262.16 42233385.22 168466987.6 145075708.9 123925380.4 78080156.96 26515951.82 18659497.68 67364507.79 52411075.19 242722971.4 220362359.8 198882751.1 214301196.4 131851664 130320308.8 142543992.2 149499317.3 159708397.6 134846368.4 140177948.9 103609113 160472782.1 144266326.1 266803884.8 217672355.4 95893056.98 68338695.88 4182904.551 5048778.741 5723090.338 4012848.466 3497997.856 174974880.8 192264854.1 150932952.6 142571509.9 80746343.09
Sulcatol 90352875.88 110716143.9 93285797.09 118905517.6 84315391.87 146969655.3 78244189.42 91062487.27 78682489.9 107062600.3 27409344.36 39133716.49 26699410.35 31721783.26 24855115.72 53255083.07 25348904.92 75472535.93 26115019.89 110077854.2 96669682.21 84480252.66 91621392.91 125146223.5 92667090.75 172685234.6 108092887.1 160230723.2 97423422.7 181843189 22301689.34 35822842.6 25642720.55 95753280.43 20774124.99 52968905.74 19378559.16 70127761.94 18538543.77 73919519.97 72843931.16 135798383 67265894.26 68820057.02 67108606.07 296488499.4 289667904.3 308903018.7 318901865.2 320468292.9
3-Methylxanthine 37793821.63 80034256.53 34700865.26 88697328.74 28996569.76 84611558.65 27534481.44 65775011.63 19483568 46825712.9 34509451.77 76685932.49 30837122.96 67295631.92 24431227.59 64563823.16 25551134.35 75798305.58 18946165.16 70915730.56 41947047.24 62702861.3 37063116.61 90758313.91 33518589.27 87316875.88 63344668.61 82307191.88 32818644.38 96018855.74 18504132.97 38858597.18 21869487.92 63465076.7 13924021.74 32479272.92 12680779.81 38339434.71 9158956.071 28855842.91 115018183.5 113681070.5 106152918.7 112322882.6 111222441.8 264815544.8 276628467.4 321635217.4 307030181.8 301968205.7
Thymidine 49168651.12 68231709.89 125310510.4 79048525.9 39338892.16 34561516.55 41077132.47 67915942.98 108713402.8 82661640.18 126844577.1 68172849.26 73096160.19 30596274.47 127717165.3 110702504.4 128240550.2 98097354.52 79482653.98 63909339.61 97448110.64 45722236.96 84487578.5 73546410.51 129939976.3 123134652.2 61111693.41 60757673.63 64680872.56 85087011.92 13610724.93 249440840.7 40863108.65 196167185.7 303090809.6 319171791 126508601.7 260916836.7 306945355.1 298556905.4 162968.0207 163708.3966 167699.0648 139804.0125 137782.2631 68070101.45 66105368.96 66523988.04 67794375.6 70390416.54
pentoxyl 136007453.4 120290181.6 302735373.7 289163790.3 140468319.1 21775950.42 174824331.5 166783220.5 224915352.6 201736694.1 142490034.4 117621050.7 171756828.9 160173705.4 227509949.3 240361268.7 165067521.5 152251133.4 160149839.3 158360236.3 223861073.2 193468235.7 178500267.8 157088438.2 195598226.3 243800022.1 103800295.7 104025257.3 248785838.8 200842246.5 237484182.3 227067779.4 168813940.3 191198704.1 205977841.5 272337815.2 310794226 284364023 186402434.1 213360692.4 1632688.509 1424444.439 1759524.044 1612466.038 1459075.999 167282188 164223530.8 167935711.9 164711361.4 174091112.8
(4E)-2-Amino-3-oxo-4-undecenoic acid 201383.9498 750272.759 517433.2023 501697.8912 1098401.921 812554.7114 535462.1796 767826.8777 253088.7078 795710.7086 241548.1953 432731.5852 702031.785 693670.1364 411698.2614 196280.0697 779218.4257 281733.8078 585805.3111 377694.1676 8855851.707 7085297.154 1325395.834 624588.5492 1092630.366 874086.1032 184110.6197 749205.6638 681039.7499 484614.4091 80848234.37 76560613.18 8932001.074 9982835.331 295071472.4 294785931.4 8427578.311 6970404.654 498423.6044 1357347.967 93592.05922 135041.8622 105510.2316 116270.0947 106461.2297 6671949.523 6938880.125 8422183.878 5849384.312 7928765.099
PEG n8 47361181.4 44299389.5 48543088.57 52974415.98 29587109.27 27791834.53 47877846.19 45086918.28 48222641 38513280.75 29929608.89 26948293.04 36201050.6 30571812.23 44487649.6 37229936.72 37731856.21 32047371.21 40768502.76 34561022.48 47808050.95 41146193.79 44246246.33 36059861.05 42334981.2 42937299.88 28505461.24 24524657.84 139405651.5 111095673.3 302701254.4 273468896.1 102342207 99213358 269076216.6 251530391.3 95446422.76 88981943.84 136245971.2 133802916.3 10579071 10550350.24 11040876.02 10766635.97 10368988.86 39107840.14 40753127.6 41918628.13 38427255.55 38697812.19
n-Hexanamide 82546612.6 75028042.49 134658328.7 128423426.2 105078033.9 91740671.76 107648489.5 99836664.25 105295066.3 101331339.5 75404866.42 70029272.41 83995248.62 95981149.21 105228899.2 105770848.5 96052819.26 91837780.52 105420816.3 98962378.15 113349812.3 99342305.38 43744068.79 92813065.45 99200927.37 99743898.44 63074398.98 61362733.04 149008700.3 136635941.3 206955693.1 202185421.8 179141864.2 188038208.2 296466942.7 285003258 186284877.4 192349842.4 234308653.3 215690624.7 864292.951 261785.3295 1069627.422 778488.1454 141713.6703 73929688.45 72952076.5 73492537.4 73380209.76 75482296.15
ala-ile 76335848.55 68827905.99 58170022.13 55561716.19 154738881.7 132863093.4 72973223.56 63129579.95 68750537.95 56581350.64 225818352.5 204091275.5 81030192.13 71269327.45 35719955.8 31023150.26 132802334.8 117534229.3 60854835.76 51449436.16 95603992.68 77501211 32936215.97 24370967.2 158644565.1 146418620.3 36864427.5 38144344.68 24325911.66 19400272.6 29203981.99 15184531.82 26090469.76 13563469 125031607.3 116429162.5 159787080.1 140022250.2 294216228.3 266687202.4 75368.52863 81814.6896 120216.5272 64834.85506 62983.75332 39826175.14 39966258.09 41508891.48 39010032 41233746.42
NP-016455 28676293.37 24992378.8 16395448.83 22021346.19 61031655.91 53219314.95 49414478.57 49152773.5 17918448.86 32229172.11 16609525.25 13932984.26 61281239.69 42723682.32 16823975.43 16035660.63 40844051.75 38314986.89 14755676.77 17566312.98 48566849.8 59190415.62 27158208.41 21042081.84 75713366.94 61453013.69 57870548.47 54812553.46 20529320.75 14316162.91 32493629.58 32490576.08 25076284.35 21582350.19 298639109.7 284277773.4 25548708.22 24898595.52 22506774.74 24157836.76 401452.0955 385199.0472 397642.4759 432996.0992 394473.4306 27206659.08 27851977.59 28584559.17 22793802.65 27454497.52
4-O-Acetyl-2-deoxy-2-[(Z)-(1-hydroxyethylidene)amino]-alpha-D-mannopyranose 72216332.16 74226326.09 65344619.21 53879717.96 76127372.87 58105553.08 55553167.89 84819897.88 82707111.58 78252295.22 62730108.99 59093863.01 64129371 56634648.6 77911952.16 56990631.69 62889671.77 71713371.25 115466031.7 83884048.99 51843005.77 57505731.36 65847607.45 63423034.63 85052177.24 82089958.63 53330510.88 56754921.08 68076488.25 78662516.72 93683483.75 183189028.6 115421250.6 181004752.8 117343194.1 122303366.2 287160669 307570447.7 158824799.5 256810535.5 117610.7001 103911.7418 136571.2996 110441.1933 108376.649 74717128.26 72473525.38 76154652.65 67681457.19 80724261.65
Nicotinic acid 104116686.2 101643328.7 91365685.82 98588718.78 98261502.42 106535452.9 92590619.03 112398471 14502595.05 108160984.6 138417686.2 163012630.4 142441198.4 93357331.7 85850915.65 81770324.05 71826580.6 62670733.82 81129119.57 82791481.7 125579720.7 218598143.1 180861888.3 148195603.5 252673804.3 342673981.7 74455049.24 100575862.6 43405789.54 65839277.6 130390278.9 135228278.8 85972598.72 93331091.53 80870629.45 83404446.82 83439419.29 107205543.5 177622853.3 149637496.9 64969.56256 1077401.286 65038.57011 100941.8258 1064450.322 86930366.5 80385209.98 80774370.38 86027301.02 95718174.37
(E)-Aconitic Acid 126231546.2 106989943.2 173833544 174104973.2 114917559.7 108574437.8 202640853.8 193456506.1 230919090.5 243544375.5 74775558.14 84063965.52 188286345 176433157.7 149445267 117186184 157962333.3 143995047.2 234256863.2 272969316.4 220654032.5 201084785.6 134520728.8 99311654.17 260885402.5 267109266.6 73527832.37 72626533.78 193204324.4 171027291.6 168968506.2 164991480.7 112232293.9 133750207 59532023.68 168585101.2 113112595.1 105734523.9 109645618.5 102134204.8 398255.0109 535013.6061 288218.521 333918.9013 429336.2047 90400354.93 95443991.96 93913107.65 87929181.28 83289404.01
Clomazone 423262.9408 369063.1173 652229.862 711675.6453 558219.3467 564354.3637 135983.697 394554.8553 1632497.633 1464655.635 227369.6879 168689.2826 125827.1201 141207.0604 724969.8737 767547.2977 9865985.289 8658964.765 1440645.534 1330330.862 186138.9286 166845.1398 1372269.051 1265081.674 1014079.035 977024.3143 708048.339 687994.618 18472607.37 14785390.07 280220439.8 248824077.6 92194920.51 88416866.21 222309.2437 282297.7017 118888575.7 107416474.9 253367.609 310133.2684 245087.2118 165469.0073 127437.0462 100039.0041 88778.16811 5592189.236 5708934.325 6180598.517 6471445.204 5898297.854
4-Hydroxy-6-methyl-2-pyrone 149756752.7 139470989.5 203602037.7 189056724 148944424.3 132254546 163712699.6 150074237.9 120064133.9 139275726.3 143939085.4 130941498 168201312.7 151002296.3 158844219.8 146928527 146356840.6 136269178.5 160421253.4 152058559.8 162978496.9 145474000 137678503.9 119757605.9 157872985.6 161161899.7 114799089.7 113175742.5 180103152.6 164039839.3 266870358.7 248319656.3 240447010.5 221751273.7 216766237.8 207872792 284568862.2 268726921 278301566.1 258577498.4 293560.067 5951480.944 130498.7619 5179299.808 6143390.638 109580074.9 109549414.1 112767629.8 120825887.4 112668857.9
L-Prolinamide 85587691.42 75972851.13 62931445.92 53821257.85 17115693.5 20615994.12 53480987.18 14021478.38 40735688.13 33596243.32 66739547.65 57522029.09 18561258.9 10955665.03 61260987.32 49770839.95 27273164.53 30935600.01 34820989.47 27341346.53 80270495.91 23336508.22 92761350.56 24431204.86 60649877.68 55940874.65 17220344.09 12741935.49 23291557.29 47132382.02 194215606.6 175111378.3 141449779.7 126453133.2 156822103.3 151758366.4 230684189.6 202320942.3 111014454.6 81689394.95 804304.3363 1288233.911 2406550.32 2291365.35 990160.5897 37265719.21 35052265.42 29232189.2 46850403.92 36050468.17
Val-pro 28131005.82 25606084.39 58467999.49 51501171.64 66322934.15 61932276.39 59309335.03 57060585.35 55324804.5 63938708.47 49631975.53 56502153.63 46291986.3 101225183.8 48105698.38 51743070.23 23134140.41 33725779.95 49915536.85 45729254.42 62721065.93 70621102.98 29135874.88 24993999.66 64434313.92 63886556.27 60537447.95 53226366.82 44235736.31 55836504.6 144669005.1 210090796.2 276127316.5 217287965.7 267895299.1 176993238.3 99669148.86 117451355.9 157410161.2 143427927.1 105278.8225 75609.89091 91204.76005 67872.25394 108400.9519 39541349.96 33202737.99 39981013.29 32095116.09 53121247.27
2377 80938041.45 84329533.18 147768785.5 137928069.9 276121855.1 253313232.7 199066822 180637673.8 50260417 44325456.59 168374710.8 158122332 234077429.9 227638950.2 149195489.3 136946923.7 58957596.64 58749344.15 42791831.8 41487038 182671739.7 158844753.4 70228433.44 59729910.56 82622282.34 78626472.67 139305905 136584164.9 96583174.68 79077269.74 66111229.65 65696513.26 101806841.4 86529463.77 162119927.3 151418430 57492432.88 56527921.25 99943716.86 108275899.2 1520570.096 1381091.928 1720575.412 1515118.534 1577923.546 63808144.13 64963028.23 67061754.89 62578475.43 64773989.62
Adenine 2960815.618 3235609.816 3514901.618 3992601.571 696719.459 684373.7247 5026891.563 5120598.072 4704707.102 3352186.955 6482054.7 2366128.884 10982551.05 9335940.058 4517938.494 4631205.245 4316420.468 5177276.705 4946566.321 4273926.939 9796837.491 8391695.854 2292735.971 1687226.538 4005043.033 4862440.247 2132092.148 568000.3441 5899050.472 4903806.485 142682799.6 123907653.7 146178260 141967752.1 80479724.92 83426859.49 279392649.3 247068632.8 93291336.11 82930454.93 77417.64623 485253.9267 583143.4211 532370.8025 530324.2123 67910345.59 66496923.3 72350707.22 72285020.14 74676234.34
(4R,5R)-2,3,4,5-Tetrahydroxy-5-(hydroxymethyl)-2-cyclohexen-1-one 125985304.7 168805903.6 127831900.5 115579156.5 178920968.8 188217961.5 105617111 159513405.4 157717956.7 203918669.3 124753642.6 121275564.7 123459159.5 123658923.9 145461747.4 160113516.5 160174899.9 175576949.8 172712270.1 185513786.4 97706654.98 109496994 147621597.2 21186089.33 145326637 154653532.4 154211302.4 160473920.4 120098604.9 174227586.9 125087872.9 141599832 219055725.8 284491684 90279656.64 99894528.88 167552932.7 169278153.7 76274612.59 79980046.06 330422.1997 288178.695 493836.2192 300802.627 318414.1241 147491585.8 158237319.6 129562143.2 138046637.6 116199337.2
AAMU 1830355.366 1738744.328 30338226.62 25025869.58 4465272.095 3223846.949 16278659.99 19277557.76 4185044.856 3958300.116 111104479.5 86006003.59 91086560.17 92967056.95 88628974.46 40174720.79 9897574.479 9385286.833 91504565.76 92568847.01 11898206.75 9810842.192 3897279.547 3777623.635 47747340.06 50565083.86 1765943.424 1824886.31 17747633.27 19871817.78 135709488.3 126921181.6 52309582.06 60972306.85 110774708.3 124110544.1 40241991.33 35520119.29 273487966.6 222740182.3 98214.94634 69145.36007 84778.65228 68206.85786 73371.58639 4160583.257 3630430.017 2902547.902 3323860.632 4001712.647
3-(2,4-Dihydroxy-3,5-dimethoxyphenyl)propanoic acid 25764598.92 24071452.77 52567921.82 47306308.37 15823153.49 14192562.95 48884620.96 41578091.33 46434016.71 41698093.53 123949861.7 110678018 128428069.1 110854461.3 163391643.9 140136619.4 131171763.1 120454170.5 143159197.1 122805429.1 50187382.56 42184383.53 33548638.58 25530758.53 48037634.61 46583234.49 12646281.58 11947827.93 41892069.37 33818097.12 191816735.4 169128527.9 163984194.5 150003111.4 71114297.18 70099538.23 277178814.8 251726869.8 279810730 261130806.5 712744.9832 562786.1572 1094425.435 503388.5909 902419.2978 108960440.4 108145717.8 114335410.3 110129086.7 115425083
1-nonanoic acid 27556609.08 26548032.87 77418936.95 70123930.92 104956031.8 94153133.63 79419431.43 75205535.69 27694357.21 23759695.07 85974751.39 81583922.22 124495965.6 109835966.7 75180648.92 70419526.69 23249916.61 21693911.87 30606728.14 25563374.87 75181739.78 56934569.57 34575135.6 27545023.52 58166947.37 56908694.57 20766906.4 23455683.35 38569148.99 33397217.27 57051040.93 53015638.85 104932478.6 100677638.5 254401042.7 245139657.7 48944429.63 44017422.1 114253865.3 108757465.7 616771.134 589765.2025 820025.2881 659775.5735 588824.4682 11891487.2 12058767.6 13988579.41 13193719.25 13832347.83
Tris(2-butoxyethyl) phosphate 14885698.11 12551826.29 17172102.22 14835227.78 15820244.38 12914084.37 15298599.89 13422650.86 278527061.3 177933400.8 8907913.405 7130643.491 8008065.897 7725751.04 8996267.867 8197025.361 11519314.7 10661368.77 7579021.368 7225848.377 14639249.85 11630463.18 30828905.88 21743184.08 15444580.59 13760579.78 15201973.28 14331297.83 35679672.1 27243682.99 9116522.197 9432330.156 8436710.024 8452702.013 9103291.809 8243623.606 10863722.73 10502531.49 16148246.97 15986135.65 6358784.198 4771058.253 6723048.529 5470891.002 6464686.665 15527841.66 15250014.43 14787030.68 15005703.51 15399786.84
2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose 54834194.53 47730242.47 78355148.19 72897428.03 70319722.37 59655840.51 65978411.13 61093201.73 84378307.77 67961074.65 74104598.31 67147902.66 70414211.59 61169255.33 58999895.68 56811991.34 64076681.43 58392033.8 72501982.61 66526243.71 73976079.55 70009771.31 55310701.28 48077718.52 84389625.02 80532797.89 48286298.02 46999480.36 70944161.59 63348316.89 228597196.1 209172625.5 178094942.3 165034529.6 273086389.8 269960267.6 101262767.4 166373862.7 196273788.8 198452781.5 759112.4093 671807.6686 329341.8771 657225.0646 671087.0615 47257661.26 46903082.82 48243190.89 46606763.44 48869833.17
PEG n6 132893201.7 126736289.9 114097064.4 112163873.4 37310259.31 42169382.69 48161754.52 46007664.26 46699213.6 44177843.68 45152652.65 42267058.85 42459898.79 35352649.71 42457088.06 38968728.27 44890280.65 46790363.18 42157845.79 40901962.24 59481343.6 51390137.62 48463478.5 42558087.35 64288416.12 65585009.71 33826175.98 35437400.99 127515933 105076187.1 255474151 257891923.8 127963041.7 124584736 243403836.2 231287065.2 107869786.2 106914190.4 157163668.2 171514417.3 18089049.83 19164015.2 17512705.72 18017308.29 17275816.74 57642823.81 57296176.37 56511622.31 58304212.73 57200582.85
Pro-Pro 47738978.66 27724614.62 55593797.83 53699058.8 42622789.93 56378231.19 73995753.16 41604325.78 69574051.54 80408241.67 27448336.93 21167325.23 36859227.16 39165076.27 40705513.36 39922903.39 38702266.12 38154367.23 68869935.49 49927926.33 49433883.7 61600522.73 45140783.69 33375049.93 62016883.14 73770018.95 49488338.23 52304910.37 92505005.62 77811032.91 205522209.4 194536010.5 143772172.5 133520182 308803977 249408305.6 189899012.9 174653871.9 288908327.4 263519058.6 50012.36274 38198.52344 207487.6816 43907.13201 35031.50488 41853907.21 41740706.19 36295051.86 39493659.08 38431595.75
Crotanecine 53911952.08 48145934.35 87726960.74 74226289.28 93085029.98 81070446.41 80375690.01 71670484.52 64399096.65 48587983.93 118703226 105583605.8 147006774.6 136173891.8 61259667.48 52152003.74 48515699.32 43152239.02 67314791.74 63190558.77 157318621.8 123270952.5 69811102.74 55116077.9 113420538.6 107109137.4 19585309.54 18874447.6 107078875.4 77170796.13 302793163.1 274662284.4 164046912.8 156221337 175868725.2 157991641.2 100633989.7 122396450.7 105401738.3 95650823.64 314943.537 706238.0425 482188.3137 559436.1567 437731.6463 34238403.19 25602356.68 23227473.51 17336257.28 31676353.04
indol-2-one 26438995.95 25159208.03 77115177.94 74491136.71 47147660.97 42226642.81 60086701.18 59158394.68 99118417 83388241.98 38566626.43 35194219.4 68002300.27 68987724.45 53353499.44 47407910.83 34656228.34 32825861.53 77855941.86 75822659.44 75017003.13 63590494.34 37396466.59 35191978.58 101881549.5 100112421.2 62894440.34 64936558.93 84572181.33 72252016.12 241590880.1 229882677.2 260640557.5 242297207 206165016.5 192010441.7 148901541.7 163118048.2 195209740.1 166687395 1065333.932 33918.67719 1679690.686 668225.2653 960969.6668 71738050.59 71439514.89 77713129.92 75847805.09 77643254.67
Ethyl lactate 42833684.22 30861969.19 95749933.33 89413658.07 33560388.58 37322823.88 71987200.93 52198030.7 72261032.18 75591257.94 30872356.95 32335432.52 53629644.77 49021035.32 65785486.88 46097351.8 40057201.84 40889008.73 66473207.34 58097128.43 65541028.79 55646595.72 25574173.03 31106897.24 98926038.97 86769307.54 53906869.72 55382524.59 115568289.8 99841895.7 248231796.9 193609666.8 74255103.36 71661461.42 184420563.3 147044551.7 103943151.6 90075278.44 155804493.9 95391138.24 1834112.896 1771662.867 1066604.225 2022954.778 1647104.764 47458765.08 44824238.67 40645957.2 50695898.58 45763181.77
α-N-Acetylcitrulline 62626100.29 58446690.42 101728596.6 100404845.5 87485079.22 87734338.6 99540122.6 95281459.6 124557256.3 115882714.9 65100049.71 70823027.24 86373066.8 91377359.41 93509125.71 93827947.76 60298342.77 58268736.88 84169513.18 76815949.92 134850878.1 111889816.1 92286142.45 94753971.97 131677404.5 125324066.1 80772832.78 80591462.17 108646400.4 94325550.87 173352345.6 195761551.9 191281870.8 187283075.1 18832534.42 9781984.877 177204959.2 162755273.5 13179881.3 265042289.7 355708.2384 219418.9232 337521.3552 181783.7191 159814.7581 81515546.88 82240928.47 84447186.06 82037207.06 82896751.6
1-Piperideine 62843664.32 55720302.16 116211160.9 105961464.1 76952147.81 66919676.52 86308719.33 77449357.04 89607239.26 80929203.96 59632672.37 56297751.5 25312387.89 27531398.35 92175983.48 86371589.99 77784354.97 75085700.28 79671543.13 73325740.63 90106718.33 78812631.21 24226358.66 75496375.68 82194454.8 76595952.31 58275654.9 55946799.74 125153606.1 114142033.4 168192369.4 162304341.6 176962732.2 88453884.84 239933499.2 236152976.5 197543360.2 198719222.1 198078210.8 193679581.6 3213151.231 3896671.522 2650873.406 680191.8739 3364624.812 60050103.41 60051380.8 62591989.25 59201667.33 62682554.28
Vanillyl alcohol 80009528.34 78627912.38 108066544.9 100276203.6 58177479.86 56213333.24 92801197.37 60996207.91 95223789.35 96085618.83 59754085.05 63604714.34 79884823.09 92816415.91 91760364.74 82069114.81 84785176.5 78862335.37 94328963.42 85614736.36 97763442.08 85908972.15 79760012.44 70416964.49 114610433.1 115541659.3 42648205.24 54397786.9 123987027.9 93024398.58 152401055 102691949 84626610.44 76135923.55 246811044.4 180280816.8 68718277.38 161917466.7 9933399.811 36178226.16 3675687.095 244864.8194 248741.5437 3447191.139 224939.5124 61588473.2 54007695.84 44137623.5 59596055.36 59280659.09
Guaifenesin 51784643.26 47160674.02 157307164.3 148809372.4 121549251.8 125897229.1 91835162.11 8934779.824 40769157.43 37284792.71 5096546.14 2140305.297 46366478.49 118364463.3 7615895.997 105924498.8 25926829.38 20485780.84 43252068.45 40054706.75 72774281.25 116922439 67962292.05 56762381.05 111056407.8 92443652.17 250537667.8 238579865.5 76661437.98 69113159.25 49276243.85 39787741.99 66472267.04 79223424.81 150987762.6 124550944.5 20304219.94 34130081.8 60101212.55 51854214.57 618832.8274 681048.1398 653944.2409 624923.2023 594167.3161 88571296.18 88125465.87 96535417.82 89999322.41 96525287.36
2-hydroxysebacic acid 34686298.36 32704693.14 78291454.96 73403730.48 74176062.18 69556501.68 65341561.6 58814997.93 77524765.42 71108536.89 35191442.3 32986311.59 57332808.22 59335048.93 66270164.02 65957998.24 35914008.47 29459359.24 59577231.47 57789118.05 69103750.22 59300435.28 58919827.27 46340553.48 92952102 84851012.4 79461533.02 80379505.47 65260929.06 54659772.03 117942122.5 113632909.6 139584870.8 141253039.9 273181928.8 273120822 89421250.28 106216562.7 123420915.3 112894465.7 1592498.674 880148.2004 965499.4711 962478.0235 848925.1134 38563753.17 41659291.48 46120681.67 41942831.18 39201709.28
Cytidine 55942288.13 57854571.76 117578054.7 95257901.77 44758125.64 47119937.89 56232979.81 60118064.65 43063825.27 77507157.26 100599493.4 54538415.34 35896116.2 46988496.45 103919425.2 68274253.24 61486186.76 66115111.89 37252325.32 47840488.96 39955136.8 49878682.07 84335470.91 81644754.52 74199339.87 64706134.38 53484589.73 59593451.01 50891928.29 106648595.7 122424403 130527547.1 130736140.8 143480014 202663559.1 203024522.7 274541663.7 260714160.4 251060323.4 171985722.1 497492.9075 93118.80172 612129.1707 175092.5998 279479.5981 186122257 183279298 145576950.7 156234494.5 160211180.6
(2R,3S)-3-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid 9683393.154 12933125.4 12117284.95 15448217.6 20737495.97 18293348.96 15776939.43 11064539.93 22824395.11 16385926.17 9829970.092 14225344.61 15693856.63 5259199.72 9547141.214 10675169.96 7926460.399 7516197.237 8523539.925 9501788.489 18890248.04 17282469.01 14355794 12614888.69 18723636.41 18311820.69 18926338.94 14520515.55 18884799.25 12220878.58 14813919.9 15574560.45 15324212.56 23353742.11 28909124.72 124300484.4 41685924.95 15309941.3 36186910.27 293641984.1 1935439.49 1269485.856 1861198.105 1316375.861 1665262.87 7241389.545 6055884.072 7311295.475 9366745.854 8877445.528
glutaral 5419955.644 4646328.278 3742350.228 2512787.715 18512538.65 18049287.87 10689006.56 4478636.991 6953600.351 11562291.13 5499805.673 18933861.71 3297188.04 2977326.04 11192219.62 3491414.667 8462722.16 7228911.821 6324214.361 4091054.944 11458167.58 2613812.585 8843097.517 6053319.513 4280177.289 4173886.205 9577826.607 10393674.25 10766549.41 8896542.665 22024241.16 21154167.12 26238023.76 24924990.33 15330173.43 18036394.76 68589171.94 23886990.14 18340936.98 282781788.3 1021487.397 181837.257 1114822.73 1067398.216 948970.9872 4915189.128 5123721.66 5067676.147 4140395.227 4799534.6
Phosphoric acid 58650986.29 55814439.86 48175916.27 41540976.52 51529498.12 43902688.16 37576779.28 32009042.34 57059964.45 44757727.76 52933255.95 46274905.12 36891690.64 30743705.26 52062534.88 47815290.63 70825225.07 60385356.84 42930811.67 29471839.32 43199555.23 36844837.76 60379887.76 58363984.95 50988186.31 45418318.55 86351832.05 84894822.29 42042900.69 35663776.64 117376287.2 89309106.19 142023502.7 110735765.6 116531539.1 101061493.7 128607807.2 96228673.1 103248263.5 75539407.72 13423356.83 3629793.559 12452506.19 5374761.436 5915421.012 207873552.8 219249626.7 232835069.3 223560631.2 208670435.5
2-Methyl-3-phenylpropyl hydrogen sulfate 52530623.54 45680187.68 120307265.4 113075730.4 63006386.41 53467039.78 70350729.97 65442127.5 126678063.3 103805727.6 79327656.6 68309928.65 55353066.52 51479859.18 146864912.4 135504191.7 76590941.61 71092608.7 51975821.41 45130572.67 86141358.55 77262670.57 61907738.79 52618866.33 115459434.3 108151319.2 59405274.18 55632861.62 132521725 103212057.5 158763508 214262122.8 196040891.8 177711224.8 149005176.5 32512242.04 256221604.1 234566702.8 70645461.76 26805792.01 105668.2175 92635.56192 95772.98968 55654.53427 79397.31199 52408327.22 53199980.58 55413422.06 54719624.47 53461300.54
Proxyphylline 10505827.13 10288856.97 4251100.311 4589002.418 2778974.401 2069464.315 13022825.52 11605447.88 3516466.694 3524475.674 831166.1654 753450.675 5520584.011 5353171.871 2305529.088 1297580.183 3697321.316 3838563.501 3757886.786 1554312.12 17037360.74 16370759.29 7224502.054 5935603.433 6035408.845 5983685.231 2547928.347 1843753.728 2832521.048 2687533.622 14102309.1 11300509.07 6841360.933 6172454.584 188364534.6 225438076.5 5642079.636 4110372.201 14516417.19 5395136.193 122476.5416 87075.55185 103239.8916 124685.5715 107216.7341 6689660.766 7289643.752 10025074.28 9040706.188 9191972.381
N-{3-[(4-Acetamidobutyl)amino]propyl}acetamide 8767928.588 9008775.672 16020759.05 10410050.34 130742261.8 110278919 23056180.09 20880081.92 11438643.65 10798512.5 68279127.2 74753276.81 22398258.99 22620514.85 9355205.376 8407082.353 22045837.88 20495534.48 18658388.48 17312860.37 60086556.56 47611301.62 14698376.04 13771706.65 12408170.96 12543286.22 41597151.78 42783294.01 29776451.56 24423237.45 90548779.42 99440063.12 74169379.67 66556792.85 242438738.1 194336238.9 50358597.37 49517734.06 55781743.19 43430179.45 87122.70867 87510.28517 98749.40414 86192.0085 85074.45895 16816949.11 17589422 17545705.87 16412448.57 16052259.49
US1840000 99664902.19 99276222.81 222103451.6 219102452.6 115361070.4 93827957.25 134828406.8 136564793.2 155594967.4 148135843.7 67948674.83 49643407.45 117389172.6 100762889.6 117951790.5 87921589.67 87850238.38 98114952.44 95611846.64 91906090.5 158999669.2 120203446.4 157128056.6 111138156.1 129642679.4 115148227.2 145004646.8 148739189.6 207049255.7 182005289.4 224688681.6 236814228.9 154835267 173162684.3 22824995.06 22844603.53 7398779.742 176170307.4 12336688.02 153231971.9 1166278.133 1126793.117 1163806.899 1098768.601 1127819.532 139669312.3 141522225.6 146179297.7 141748474.6 142581056
(1E)-N-Hydroxy-4-(methylsulfanyl)-1-butanimine 1826553.03 1853893.683 1943637.731 1984358.639 234987841.2 198949208.8 1511597.157 1200008.109 1502672.199 1645671.11 1183859.708 1233221.552 1355144.848 1379116.24 1409807.328 1079062.226 61118364.37 58703988.34 1626537.268 1435795.577 1859589.374 1655326.752 2252212.33 1879674.579 2072311.036 1741443.64 67038220.26 65537023.4 2137222.016 1952480.933 2593610.303 2318222.078 15314409.42 1902802.249 7503260.168 2585721.951 3020526.465 24721864.61 2477583.469 2787766.603 173050.0653 96245.14856 155983.9469 173190.9844 208611.5293 8373655.5 8194786.885 8051244.049 7838775.876 8434311.116
2-Acetyl-4-methylpyridine 7543703.936 7412101.341 9388821.994 7815586.958 4196216.529 3624451.806 17651193.97 10989253.8 8905795.693 8054881.152 4192012.391 3740598.914 9554742.633 8170465.49 6428268.983 6064163.444 8619992.569 8395175.97 8397642.51 6405353.283 12315001.72 10656753.08 9716864.406 8155260.553 11216529.85 4252051.362 5460617.856 5065341.37 9837021.533 6648199.326 35280347.08 34252350.68 25677511.17 21918951.01 235989509.9 226817501 16949760.04 14748043.96 36350472.41 34029388.55 1162770.927 947313.5197 1444205.926 39050.68402 1046869.668 8960095.298 8700838.163 8876728.329 8458520.057 9396490.468
1733342 65962211.91 82225334.92 68664821.69 88751001.26 62488351.29 107675032.1 56965167.08 66170171.22 56864663.99 77838290.11 20023189.52 28500999.97 19528864.89 23334339.42 18344393.16 39206971.52 19015498.91 54863013.55 19006437.24 79924843.88 70375265.91 60790498.81 67102496.73 91365437.92 67103951.55 128617359 79338565.72 116744183.5 71313576.01 132756440.2 15779677.99 25820657.7 18280772.34 69152434.48 15169853.58 38596692.35 14024536.87 50188930.12 13532961.76 51955251.56 53388832.07 98335506.75 48820464.98 50703201.24 49818902.9 216402189.5 209252705.3 219885900.3 233062144.4 233181321.5
1-(3a-Hydroxy-5-methoxy-3,3a,8,8a-tetrahydropyrrolo[2,3-b]indol-1(2H)-yl)ethanone 24616456.66 21731990.33 2625054.212 2848299.603 46340609.99 41518070.89 17984720.18 16463188.37 2644591.878 531799.4365 24436359.22 22869046.79 6681810.745 6055215.246 3576216.406 1781235.606 19119963.97 18848456.91 1157321.942 484334.2565 22755151.62 19145506.53 31053465.35 25199949.46 2553918.568 3374759.79 26450346.96 27476061.65 15277751.15 12996588.46 72208665.14 65068284.03 69155845.7 62845273.82 245046512.3 226809231.7 49378185.92 46111248.76 42705887.57 39334268.08 152525.9923 127983.5288 174514.0573 137876.8656 147429.7164 15287683.73 15128921.37 15087067.66 15103878.83 15410147.85
Methyl 2-[(2-methoxy-2-oxoethyl)amino]acetate 122035641.2 126623703.5 172113631.4 179849482.6 138150008.3 139035328.6 149044264.8 175073624.1 138850565.2 183383318.4 179894551.3 148057112.8 138160306.8 144238801.3 200479250.4 211550240.1 100547954.1 108729558.9 142856604.4 147735725.3 160801538.1 162916453.8 208096637.2 193334417.3 141211382 147092548.6 130445436.1 128022627.6 200090149.2 232925845.7 126004000.3 186560299.9 110739545 169106993 125963588.4 168208051.6 164812775.7 148999276.2 117277061.1 112787884.7 4116809.621 2885062.909 6334046.273 3565966.333 4185291.533 183852736.5 185901944.1 197953877.1 172815816.6 193886488.3
(1S,2R)-3-(4-Chlorophenyl)-3,5-cyclohexadiene-1,2-diol 653322.0663 515718.3218 2426919.025 2208845.834 1105913.49 927516.0589 126209.7068 106711.9631 16958171.38 14563630.5 151394.3624 111075.2169 165201.3904 146750.6142 754246.5767 644235.156 35588641.16 31502851.32 4935677.605 3712790.157 109057.9142 148077.4429 6586023.563 5079524.045 7416709.64 6111858.171 2442354.251 2371818.876 22196251.76 17236438.87 228868228.7 217965714.5 139560791.2 128124553.4 892601.8424 815254.3768 68768321.05 62665013.19 328265.8954 232421.0726 33080.11513 34862.05592 34329.55633 32843.04172 29724.34475 9562138.232 9845108.426 10776485.36 10070912.15 10192896.11
CYCLO(-SER-TYR) 12212342.81 11551030.97 10434377.33 10097086.12 5938298.355 5309542.451 9027326.646 7600809.523 23091141.22 19716130.65 5639285.487 5244736.356 38441748.39 32388152.38 11030456.81 10062522.03 30588656.5 25654479.65 71742250.47 57593248.86 17105627.65 14558252.9 18125139.66 15029609.36 32087143.13 30717575.63 4314368.426 4210881.551 11895031.8 9763925.995 76750483.07 77257461.66 83999458.33 78110369.57 93967795.95 94041711.85 89721559.21 131163062.6 243117521.9 224690815.8 27835.19117 28709.5621 33086.43183 26069.97232 27142.40158 12412413.15 12435364.74 13006110.65 12546716.53 12906273.63
NP-001346 23636341.96 22003662.42 65754371.32 64520359.81 8433255.598 10327910.19 30608696.1 33030571.48 54432169.33 47866370.72 10460904.29 9574452.938 41219705.49 31845412.15 51732251.01 46825069.37 22931326.36 23208620.76 46310214.65 7936584.218 55711516.68 44342810 38402737.35 33061134.17 46469384.82 37467349.43 8328511.226 5935040.435 63045979.67 58265402.83 219755708.2 195597721.8 78499206.86 75476220.18 160019550.8 158049291.5 137552850.1 120049614.4 177444062.9 168748922.9 26190.02828 41780.90503 38114.27073 36851.01688 26178.9907 35729297.46 33508357.62 35048750.88 35930518.4 39179588.48
1,2,3,4-Tetramethyl-1,3-cyclopentadiene 19213577.25 18242736.43 55377447.88 51656073.28 39822732.38 35115272.44 29392364.6 27163316.27 32678183.25 30793434.65 10210471.39 9853656.918 35936074.52 33118561.15 34205711.35 31923305.69 10436389.18 10437474.09 29071853.13 27024129.43 40498308.92 37014071.77 29992090.5 24560409.16 48654027.27 51063504.98 11060854.51 8736826.708 43858595.68 32602866.61 55847934.2 51811634.21 64765207.12 60692107.06 235954759.5 223493177.9 33326995.78 29398661.34 94584800.87 87257126.62 609150.2985 507331.4374 630389.073 577977.0623 553529.3554 8830483.105 8707792.505 8679123.421 10191086.78 8805758.351
(2Z)-2-Ethyl-2-heptenal 32879595.52 29754527.72 100015993.1 86313328.14 145275122.5 129983973.2 96100313.06 87634946.16 21909430.25 19254627.91 88157853.6 81688580.27 147511943.4 134043861.6 140833238 124754600.7 31629612.43 30084319.11 32204678.84 2226753.558 72091641.43 60600233.01 19222973.79 17669982.49 34586495.46 37245313.53 5439272.21 4844138.485 29495677.86 26013878.09 43280171.46 38667915.65 100908269.1 98158688.63 210639050.3 213053886 53600282.94 47009722.48 173938236.6 167722239.7 2931967.621 3378662.106 2958844.303 3718990.711 3609745.476 2911560.752 3028680.543 3511556.361 3016330.54 3318960.106
2'-Deoxysepiapterin 42180300.1 39691730.07 55423549.99 51845941.24 45410006.81 40533666.51 56383679.67 49644312.57 65097775.88 58070493.16 41992150.67 37113020.13 37545642.39 34638671.07 36628527.37 32038834.91 58577635.04 60304217.17 40352496.16 35947813.4 52728882.78 42703914.86 47928975.7 41155935.77 50987072.44 50685927.06 6884597.714 6888932.349 50475954.93 44010887.53 102586400.1 93034747.99 211419667.9 205917528.1 80203099.71 74801836.1 235368528.7 214319439.1 87835264.89 78841063.51 44978.43007 33172.32852 32472.86111 24993.52808 25890.60991 3248570.986 3135694.352 3096282.911 3227853.69 3318187.616
2,3-Diaminosalicylic acid 53548486.17 50479828.72 89552126.77 87858994.9 71900139.03 63985086.14 73536077.57 74106275.67 130279271.7 109266539.5 43565936.9 40974301.67 81282646.9 71341317.58 72482940.66 63891955.16 55835934.2 53183134.28 102191311.2 96357741.14 81686469.08 73471540.74 74043770.7 62822479.22 122090210.8 114094530.3 62130500.95 62398565.64 118858747.7 92293848.88 184722657.7 185644213.5 206123648.6 206692682.3 228079035.1 219679764.8 161538920.2 153309148 192507482.9 195145157.4 264851.5302 117853.4812 146676.0767 117101.4945 233212.8775 57045821.06 56655241.45 61000968.41 60568042.53 61447482.84
Lotaustralin 41037290.7 34092994.77 58584510.93 55172598.45 61513946.38 52295622.29 57924581.55 45534532.23 63469102.99 71087091.06 44082036.41 44895808.52 51879945.09 51258192.04 46731145.35 50492767.47 59528335.22 53987318.56 63061162.39 57799323.73 60387129.11 49093185.37 17250058.35 6138225.135 61206671.25 66878338.5 36926738.71 37330898.14 54637797.05 48520741.03 211215061.6 214493664 207042581.8 204007201.3 209563978.1 202544633 222915413.1 219911912.6 224881248.7 214429534.1 60293.8961 37745.23478 51053.35851 38001.74031 41673.72151 43018543.53 44378374.68 44730165.06 41764975.52 42276006.71
n-heptanoic acid 13726975.25 14701228.57 38255479.99 38157951.41 60181247.13 48898326.78 41601673.11 35639181.12 17871116.76 15251513.77 23290693.1 20740097.36 55379257.35 43878079.38 27188843.23 23928669.16 15439052.58 12053194.4 19811042.45 18187855.55 47215269.48 38214091.66 23019592.08 19265721.59 36398405.07 37222960.49 6571328.03 15940831.16 15606188 15233994.86 38095484.85 35335019.79 77794814.13 64654467.89 221435815.2 202183502.8 40729614.22 37704107.88 69993613.63 70624113.02 6729047.411 5761515.267 5967139.649 6726898.124 6618381.154 15958641.59 16720842.81 16139881.46 17571332.17 14614832.13
(5E)-2-[(Carboxymethyl)amino]-5-octenoic acid 34724439.48 30772857.35 62701891.43 44294913.79 4297787.125 4117403.137 4344024.746 3784569.234 70056010.47 52370267.99 5003307.264 3230116.609 1504850.746 1249656.898 61060808.95 50347876.92 59240955.76 55032715.08 71481954.35 60577556.25 4522976.403 4560433.691 6410071.581 6235773.759 70928119.86 66913741.71 4185080.714 3387856.346 71984043.64 65413259.15 215368705.7 149634821.5 8290798.119 9340656.064 8036924.686 9361299.863 6790608.007 7972415.181 22236394.66 16133797.06 145573.6656 249070.61 272276.4489 191600.5896 393707.9764 19037659.81 18550422.36 20240534.93 19508248.67 20984966.22
Ureidopropionic acid 43226566.85 38470771.56 118830304.6 94308124.9 53900392.99 43651530.34 48371801.2 45275581.4 151344597.7 109198557 32743837.33 26396202.19 51150620.57 50623819.81 46505107.68 38925376.94 45009315.22 43375362.6 52199222.9 49723736.15 54238445.83 48595576.22 48502163.05 41868951.93 76167536.96 77873765.08 26526187.07 25665395.23 99729489.66 85132308.08 168308451.3 165279253.3 40790804.87 33363701.27 5531860.084 13141689.31 131650468.2 122543672 217119163.6 208793938.7 1446450.873 1428181.578 1381530.82 1496471.107 1416569.27 38341364.77 37209887.06 42391131.14 39190562.6 44794960.13
3-Tropanol 20620740.29 19293568.01 18811763.21 16859023.7 22589865.47 20943600.91 18167321.57 17514480.38 19853554.76 15999847.96 3398811.065 2687809.7 2267159.599 2071544.768 2468747.623 2206038.771 848297.6415 763073.1537 2894773.409 2272357.506 25597433.81 21989261.74 17714367.64 14764803.09 18349878.83 17600725.25 17392491.01 17924319.07 27707929.29 22751950.74 219829763.2 198675071.8 4581768.795 3687047.754 6485952.651 6411428.787 3870184.013 4648968.253 5702068.24 5328831.814 215113.4555 572285.7436 557128.294 150758.7109 589145.2066 7530323.466 7477754.619 7816937.643 7990499.861 7921331.921
6-[(6-Aminohexanoyl)amino]hexanoic acid 54334054.41 69920768.58 27739379.31 25734329.83 17508915.08 14830275.81 140260421.9 124560456.4 56453836.68 48196577.15 611483.6249 583807.6588 71464243.42 64684760.4 40201051.56 34809357.62 36855978.86 35364754.29 51708151.76 44359370.46 138828815.5 112563681.8 95420315.03 4741233.142 77202915.33 74332968.54 45439909.16 42617117.55 23200446.44 20112470.11 142475289.4 132499616.7 97657663.13 91215565.26 202354349.2 199514139.2 58727323.99 51312847.61 228402607.7 209689545.9 26807.79251 24356.39938 41470.73351 24884.20689 25678.7719 790530.4687 41161393.46 164313.2256 41126045.02 40265093.04
L-Glutathione oxidized 756598.811 687822.7655 1591634.113 1707865.808 1648299.676 1165100.521 1464848.085 1250554.312 1738945.008 1683224.653 801042.8868 1041451.213 1261595.158 1287669.395 1422631.664 1204327.981 1474480.79 859872.0371 1394569.909 1539992.516 1633488.451 1486941.125 1169465.585 822597.9352 1905244.281 1584860.091 2050085.336 2063573.06 1675187.407 1563581.335 2577208.863 2987147.096 2582939.509 2600139.295 2558168.502 2652245.991 2086053.733 1874950.862 2660426.842 2668207.614 88974.41468 88476.32661 106386.1246 81799.33651 112322.9259 204487284 210946428.6 201568476.9 195580290.6 190363037.7
Histamine 7883102.64 7355940.665 8443639.389 3684504.223 5831208.327 2770426.058 2578990.498 2775573.546 3602057.262 177503154.8 5907036.273 7297068.547 2942946.447 1704692.257 7477298.907 6169136.56 1727264.407 3066272.159 2909326.29 2268371.478 6196590.96 5001704.698 7051125.262 32870596.47 222485916.4 84670897.36 4899267.72 1749453.41 2589629.727 2562136.448 3341672.355 3857150.902 2909849.448 3027375.505 2096017.343 3033097.307 7131763.925 2463348.656 2059673.172 2662736.724 3390092.629 3884811.342 2731039.344 6034229.557 5728479.845 4229935.444 2558073.967 5711534.181 6053210.605 4356382.058
5-methylthioribose 45182941.33 42689018.12 66025337.44 63219042.99 48887848.41 42940142.34 65317612.45 67398841.25 71589836.33 72508314.85 56812571.23 61679091.69 60620071.75 62579416.04 52422954.89 51382044.19 48175231.3 49644970.22 65955567.14 67719842.75 69322616.6 63379920.02 73309554.41 66279754.5 57145721.15 73532483.3 55817644.34 54544454.26 63446624.28 56858254.94 169062697.6 173712458.4 181375478.3 184910335 214057589.5 225660068 145602193.9 156473747.6 195126901.6 195696274.7 2243536.968 8269754.363 998763.5897 9795560.864 1269441.816 55363659.41 58727828.73 56699665.91 60207136.57 49997173.26
Triisopropanolamine 18816722.94 14423469.23 21251525.63 36377916.74 19109286.83 32769873.81 29805997.77 33553323.62 67767931.39 59473624.81 26016975.47 23637582.07 24845074.65 28742462.37 35677584.49 30580393.74 39022244.64 33164724.18 25409974.04 29860230.72 20004907.17 22819308.78 30850585.41 26366185.09 27298429.84 32151205.34 36458998.61 39507171.9 48968099.66 47677982.44 136888409.3 132277757 63503367.51 65826012.08 105093646 102119449.1 141272288.9 133090390.3 224461705 216662166.2 2215479.717 2171383.872 2276390.456 2218064.203 2424462.496 26525524.16 29134160.08 35589274.78 42011918.32 29699667.66
2'-deoxymugineic acid 29933854.17 36900889.06 57702180.2 49065619.31 31327510.09 27478050.56 44513300.64 43681874.93 62147325.42 52517423.84 27161426.84 26467628.79 49159884.44 45442310.96 48036971.49 39936095.2 53976995.31 36297273.51 46217332.37 41667125.8 53823917.41 49151741.89 32148242.62 30054116 58852905.01 57878486.23 28620998.81 27382942.24 53054266.28 55095095.19 210064360.3 197318297.5 93916572.28 91495365.64 115345640.4 116635832.8 134780368 109407334.4 220802053.4 161722341.3 144052.4511 258277.8242 315832.1234 249351.8178 318697.327 37155205.87 35755000.18 33232731.88 35074957.58 36368785.11
Phthalic acid 80782324.48 74945744.87 94499153.89 78782680.3 89257142.76 80763213.32 72004540.71 84363567.85 29990603.62 75936295.47 83869791.04 76614983.21 79648569.67 72102673.75 90276709.54 81975677 80558425.21 75382384.76 105459210.5 98744687.03 82562199.84 73102783.37 86650465.88 73374023.72 79744772.89 99826368.66 69015563.21 65977747.76 84894734.01 74065195.09 156215761.2 148408103.6 138518628.7 129909463.5 29535202.84 26273214.94 126132015.7 117469530 27672746.76 150244747.9 5367567.138 1929015.576 2748575.615 1465084.307 3227270.303 209002070.2 207762976.4 213015892.2 206840010.2 215358257.6
Pentifylline 15646268.01 15052075.64 23245332.36 21752255.34 26502313.37 25482302.76 18995165.35 22259473.32 18220607.16 22804776.74 17261536.81 16570192.82 17004138.32 18178066.18 11328806.24 21116795.04 15313421.17 15400224.13 19557069.92 14417171.14 22796870.24 23915183.43 16247318.81 17189796.79 29779541 23930593.46 18409436.47 17111587.28 39820517.75 29905833.04 201929191 216608261.2 116654395.1 100015138.7 122368232 126120467.8 53407472.5 42649677.72 104819756.4 97954819.96 452601.2888 521609.3729 363162.3782 633475.9363 413748.7862 17648894.45 17837444.61 19909935.84 19614987.84 19558933.89
4-Imidazolemethanol 80601340.48 71761200.89 105805402.7 97984872.83 102002956.5 78435451.4 102455315.6 95557021.01 150356301 118854940.1 93598161.61 50708433.78 98136367.79 86421832.8 90989808.49 79060937.98 96089494.4 85158222.19 106913813.5 95809805.43 98023715.92 84355810.99 80661722.1 74072427.69 116470654.7 103868644.9 74982846.09 67981798.59 88468766.26 97194266.46 202994353.4 171491450.1 177329760.7 211160379.4 142115080.7 185309569.4 14692801.8 184769159.6 195783409.8 37832441.79 145730.0507 2715665.352 2439576.799 3128552.955 3116684.712 89335994.25 88338583.37 87318050.63 102199775.7 90190339.38
Homo-L-arginine 15578629.67 13473806.6 31748347.75 39816362.26 13133965.19 11596155.77 26924715.56 24740262.84 31217572.33 32577167.69 14163452.84 14304648.76 23661700.84 21509746.95 26205966.22 22483099.13 18586862.98 19937337.31 25962870.62 20424653.24 34457401.15 29405285.89 22649932.51 19333785.75 31687770.38 31230128.6 26025073.55 26048259.33 53428999.43 44304723.12 210122924.6 205751233.1 209469137 209004672.3 204535577.9 197697339.5 179978561.8 174761091.7 179341660.9 166239666 83188.33095 70773.39335 95985.64003 96313.52759 97846.87217 30693971.37 30625257.32 31046109.93 32836676.85 30994799.04
3-Amino-2-piperidinone 1376927.078 1261494.053 2400189.38 750645.3401 1235567.575 1338979.467 3761622.586 3451544.458 1422159.292 1997863.5 926970.2684 1234820.084 2168557.002 2523200.678 2136934.43 1701541.704 829507.3911 787650.201 1360325.077 524095.7186 24523026.03 22485624.08 1037843.393 953973.0536 7880510.195 6661769.438 1345405.628 1316594.61 1354915.746 937984.7595 3448268.975 6215977.081 3632882.805 3228203.447 174638948.9 196177412.5 4796553.333 5281592.224 6489240.898 7312629.87 93092.93297 121624.2567 100593.7512 1159900.788 981215.6335 2787693.059 3433232.494 4593366.805 3768624.866 3499108.769
1H-Benzimidazol-5-ol 52452591.21 50909034.37 63976325.99 64896418.67 66927110.2 59640628.37 63318146.43 56460742.92 61546789.53 55111662.92 71739752.63 64156015.24 60748965.58 56935067.2 60601900.95 52021272.97 65609158.45 64296818.48 60468016.82 56562240.57 55341641.68 49827132.44 47251050.14 40827834.24 58665522.89 56727812.06 33360896.6 34739017.58 73042082.08 62592472.04 161839623.7 151134300 134736056 120965371.9 188957471.7 178455000.1 190580528.2 171790505.3 215808674.5 198104657.2 124883.7438 460768.7623 95973.68461 482594.1141 34949.13912 36943148.36 36345421.49 38156030.45 39135095.8 39224370.56
Bethanidine 4462765.322 4010861.754 37008531.45 33947726.43 10948511.52 9296095.783 80293639.96 66165105.46 2174852.895 1985652.433 24493754.72 20802617.05 8795329.098 7639322.634 11529327.21 9654376.033 22049831.66 17639801.52 7719955.674 7297942.674 35969292.47 25771471.19 14365554.23 9947051.947 6519923.454 6059902.178 3509856.411 3062812.846 215607758 150713728.4 171439079.8 148266149.3 26735499.44 25358129.92 206307221.7 202284399.5 40123265.05 36425318.06 14737971.97 19279140.16 290268.7557 301406.2414 345718.2492 291165.1866 293535.5297 9258609.891 9225865.42 9562871.207 9355497.084 9565043.935
Methylimidazoleacetic acid 20504331.63 19049449.28 20514965.85 35683348.8 73609424.6 51067918.73 26245473.94 30933033.37 25752313.15 20428758.14 69259668.36 76243531.31 19129510.89 13612790.58 20336134.33 28951754.82 17459165.91 41505753.91 20375186.81 15350347.33 51231463.25 21927037.19 31129691.08 27378628 16301734.34 15116994.35 23255830.15 30580818.19 30658256.21 32384804.8 211330722.1 168100860 42159296.67 23295829.77 67051187.45 68042853.59 56595507.22 17429943.37 130609308.6 72783742.21 2928712.274 621407.9479 3182386.147 2871655.562 3251314.369 38386403.99 24092770.92 26226890.79 16258102.12 23554178.27
Isoputreanine 14051830.87 9644991.872 54480792.09 49168958.68 16277921.47 14561078.95 30888637.39 32449502.3 30431601.46 30069852.78 18415932.99 16114958.79 29003906.47 26769902.04 51782207.71 55677842.69 14114233.83 13536152.06 24848481.18 21306388.52 34368506.54 38083739.09 12732592.12 16810459.61 27374126.41 30706915.98 24837386.51 23052167.96 76971932.29 94589070.72 207297009.5 174651409.5 88155137.81 83809239.08 119997577.4 122855539.3 103748032.8 117506011.1 163515124.6 150550018.6 450465.3964 224494.7403 523647.8649 377080.4943 367813.2629 93827207.4 95236597.2 99835115.57 95511594.7 96906308.56
IN00260 92898027.03 87218272.55 44633473.16 42603410.92 39763199.84 36031445.43 27092957.19 24543897.58 19689107.03 18755226.19 20002045.94 18403038.51 48565910.94 45005451.45 28328975.13 24990438 12644279.84 11992402.65 11135425.33 10343656.87 35425576.44 29361450.22 67436270.79 52076543.1 17165583.17 16314053.1 32886998.51 34420040.64 214108664.4 186491081.7 182548423.2 177445125.4 14737305.59 13136527.37 106332593.5 102448492.7 37162251.23 32862955.47 14944808.62 14541591.98 126018.2604 137230.3174 172470.1189 128731.6543 130295.9518 24295635.55 23713180.53 23021693.54 24033745.79 24230296.68
6-Oxo-pipecolinic acid 53824601.56 48444043.6 58970921.12 59490457.52 80540285.68 56615477.47 49563708.63 42496831.92 92545211.23 73845979.06 25301337.29 23260704.4 44467177.91 60608975.27 37312351.52 39248240.37 34568065.57 35901393.27 82057306.48 63517930.25 58760293.47 47364579.25 62563327.81 51805084.38 101662477.8 95200643.55 24938135.45 41674617.78 49721017.07 24767962.57 68890192.65 82081220.07 52608043.04 51700462.4 67360681.38 94999487.72 110732142.6 98844229.56 192822273.8 180329545.8 117348.9341 887019.0585 1551991.981 1133037.099 1115178.034 39888784.72 33195333.89 23051255.33 36490021.02 35788330.78
L-Theanine 39775284.74 98618912.97 25830449.26 25079803.57 12184959.73 31057629.38 32717865.7 18953220.97 28582888.04 8815333.808 76942706.16 69740794.02 28223436.69 64369466.75 27902652.77 17280948.55 19552273.26 19339731.49 19469190.34 10438408.45 55900375.82 36061650.13 30521124.87 64387298.01 55526116.18 60247271.35 14567656.98 14275631.22 11207394.92 8670033.876 89275685.03 231590075.1 31318429.06 30223214.73 75970247.03 77361355.7 55360594.48 53034017.14 78354925.68 81581647.83 183658.5934 219985.646 84740.19984 169570.3104 114686.044 29405572.21 30165468.29 26071653.33 25992631.18 19811826.69
IN00105 33834197.67 31653208.29 62406189.86 60430894.51 39827231.42 32866000.19 47582439.35 47154930.33 57998882.35 50435330.63 46738142.25 36936458.12 51071143.05 44095373.58 52391701.78 45390345.66 33597123.78 32789779.74 54459306.85 46944149.29 53365411.05 46269169.52 42366698.15 34064280.48 68076399.08 65178885.35 34351473.69 33218885.83 63548861.1 50428613.43 147756008.5 121620508.1 151639568.9 141023413.2 217285024.3 206580800.9 144276889.2 154140928.1 163024046 195326654.5 92676.62353 74022.81396 41066.08392 38499.25793 72643.77698 34064258.08 35898747.73 36295945.73 37757252.63 32443813.63
3-Ethylphenol 14931117.81 12883211.1 26996539.18 26911843.79 44880361.73 38527740.45 34245557.76 35214066.69 27638132.5 86705113.47 58397489.75 50566988.99 49750872.74 42671146.95 38009392.85 30070935.72 21843649.53 18859868.48 16040184.82 16895640.16 31051248.78 24604745.7 14770715.56 91756476.47 20483138.84 21299686.45 42254652.94 39951506.64 23394220.73 101291845.3 204935718.6 195564913.4 67441314.17 68151412.28 99825374.29 79530859.63 61201694.33 54162747.11 77021191.09 69036912.26 2480823.137 2275941.613 2371718.83 2417760.345 10213341.38 26507980.38 26278098.48 28332229.46 28062412.52 28764844.51
THTA 67212007.71 61428917.79 98456870.01 100639873.3 134859241 131845727.1 68151774.86 61758460.83 104698208.5 78577156.46 73822425.49 57951452.46 83673894.57 68177185.13 70446229.29 66414846.99 74737974.24 72529147.31 77567315.81 67272206.6 74898922.31 66300939.81 69801437.64 54347106.04 96942300 93091769.78 68117677.17 66944129.89 101800523.8 92386283.62 195985403.5 199487245.2 170887756.8 160782364 208106086.8 171564261.1 167783409.3 154467264.4 139197923.9 125366599.5 217349.8351 687730.3553 257711.7768 1158318.802 788191.8662 55102629.69 54254918.26 55941173.61 57264854.16 57252120.46
Uracil 17246294.51 21133725.2 30021896.92 19892647.13 86461303.97 61801018.69 27907644.7 32160834.19 32711171 35486720.13 47151409.67 53850356.33 19484103.38 21107270.87 37781134.58 30139496.36 69219396.15 30824716.79 19861058.67 30469898.65 15971235.36 17139220.26 54531053.88 56511123.32 22209518.2 31561452.92 64397453.78 50886328.72 33785457.76 39209619.3 29048404.36 24938272.32 20663626.32 23677160.22 16997388.87 20379255.87 20040371.02 28557817.36 13315172.09 14270654.87 521118.5712 873974.6884 380287.5401 170246.3503 1415539.402 188596134.8 201737961.9 199486109.4 153443337.1 172715406.8
Harmalol 35805115.08 33262679.29 56539317.18 55279354.84 36354179.17 32564947.43 37555670 34240113.11 52075976 45281273.4 62650727.35 56236964.19 50930994.34 44693643.09 71083691.29 66147484.11 65019660.3 59857529.98 55428353.96 49396188.67 34936782.68 27244750.28 34505506.63 28603563.85 54995062.15 52056431.87 9369838.412 9702447.173 57324727.58 46686654.2 129575621.3 119072079.1 111086776.7 111065250.2 160048990 149967730.3 199233105 173196536.7 155013438.3 148503462.7 174456.3526 228247.8219 150043.9169 183991.3775 162636.7885 6790777.747 6650988.743 6755495.2 6988369.894 7048813.877
2,6-Diamino-4-methyleneheptanedioic acid 60669954.4 56588771.71 65350542.39 44834183.05 52045967.74 71062245.89 46655436.13 56147796.92 63723451.31 33457727.05 74993756.78 104983671.1 44087742.31 37645284.5 46060794.9 80809108.82 46998112.56 66457715.87 49676770.74 44514080.66 80808182.89 82001527.8 111973514 114958521.3 83165889.97 100970495.3 73043693.23 64825148.62 75905159.89 83788891.16 132995325.2 168947206.8 110364369.7 189621140.3 122776336.2 114876130.4 110931034.1 101559409.3 92206196.6 94285643.01 1528794.813 1851065.718 1570444.599 1567960.817 1546551.903 37114322.08 40684267.16 54833895.59 67733691.69 58036209.97
N-Stearoyltyrosine 774093.0625 666474.7697 1241009.798 1231660.398 988181.0898 84881.60613 1218502.772 1262340.52 1907323.866 1605154.05 978203.9678 969344.5374 719366.2026 881895.2837 83763.28461 1187326.024 1185571.494 1170534.084 87897.1419 1417590.094 940208.5525 899705.1802 994395.4477 789212.3104 838735.9136 764107.0758 966238.7377 90145.80311 1181895.878 1431950.907 995754.7582 985238.8639 1136139.891 1144682.196 1440136.123 1674900.396 1359561.861 1497639.401 1577103.812 1883741.214 91184.17416 353000.0694 694402.054 335953.3035 410936.4191 169507085.9 168460763 151963755.1 156311338.3 159081462.5
2,2'-Iminodipropan-1-ol 51253807.32 45910324 94017487.93 92565365.85 60564058.22 52830234.69 70986919.25 67302101.95 70361611.71 70027580.06 46032722.39 41740426.43 59671754.19 58828468.47 72665232.96 73696855.79 57945515.02 56571684.9 65423078.74 62359592.25 73660526.15 66595951.33 9023792.06 62875833.45 65697739.81 62991923.68 40242302.71 39987057.63 124691416.7 117436534.5 124525610.3 119201080.9 130768659.9 143296697.2 194794800.3 190777399.9 137302158.8 140414147.8 155272451.2 163295435.5 1991351.939 2025820.323 1987607.076 2186070.533 1554578.317 47619841.96 47081920.66 49131902.94 47103638.7 50332774.33
PEG-4 86349567.29 88621467.77 196911100.1 205415942.3 56352357 74389707.85 82509012.13 93765730.65 82872362.5 84352512.77 71235275.07 78634507.08 65118992.97 65364985.43 65574828.45 71028077.33 62848028.27 82924028.55 48809775.74 68770299.72 81085073 81669280.77 71195479.77 74858080.55 89875279.39 121217036.5 52616158.78 70614959.28 159626909.1 156089529.5 195665958.4 177862454.4 88995790.57 114961655.1 159315589.5 178716526.7 100363608.5 115931452.6 184042872.9 158734779.3 46176483.4 66285286.88 42935823.04 42199744.73 41056162.62 155538541.7 153436844.4 154389456 162128225.1 159312330
NP-020082 66550866.9 63423989.66 102882693.9 95205553.16 73513357.75 66631277.94 77218311.67 65755616.57 120050070 111582636.2 58665637.1 57157224.85 71321464.52 71455805.14 76060000.46 73081291.14 68872659.8 61728334.78 82869737.25 79132321.87 80004545.56 71676707.44 90919233.52 83899086.36 160896887.6 152893739.9 66710866.66 59742144.27 113422599.6 92146278.98 198373684 184040788.1 176865405 173818660.7 181792772.5 183429785.6 106765377.5 99825113.56 151131893.5 139067273 2465901.562 1353796.579 2615150.552 2311185.209 2486081.606 59465951.82 60152950.82 66731048.9 64832013.64 64948490
His-pro 76818535.49 70651589.04 91622250.11 83839800.15 67736082.32 58936191.27 50719375.65 47725052.18 90560079.11 77133331.25 53601375.16 49928209.77 56416756.62 53924729.07 60429842.56 54226184.49 74321829.92 73169901.43 87208872.27 82263740.55 77696242.39 59710767.92 80740633.54 79815448.74 96842947.14 98996841.49 51000596.07 45874838.9 103292248.3 88235206.1 198266251.9 171515905.8 125416985.4 133695076.2 112119401.2 109818904.2 59462045.77 50865688.19 77462125.31 70527789.3 17512961.57 16909831.68 17504438.69 17202862.58 16477718.23 60331591.66 60312935.45 60745928.24 60189821.43 60772657.4
2-Methyl-4-quinolinol 63371718.57 59725911.69 98230904.86 95817179.01 61780476.75 53384207.13 67255976.22 59506730.96 114109085.5 81833256.75 61548237.35 42681270.8 47150979.12 40282176.47 67266117.6 56390639.18 79408435.13 78541540.4 60032043.95 51655499.61 60841228.67 47238172.56 74573143.22 59650822.29 96491900.01 84315263.35 45307633.06 43426337.58 84607063.03 70955054.94 177076817.3 165763951.9 174851543.7 130127647.7 203965849 189764897.8 171612653.1 149419768.5 155556730.3 150154954.6 123390.2101 326115.1255 142885.9429 123864.1942 125147.7998 46860390.56 45139212.08 44526736.7 47418953.76 47912634.46
1726196 72519949.17 58326887.67 141975333.5 132756647.5 95845182.16 78095615.08 73959689.26 79208754.31 91142668.99 86726034.26 45909305.71 48632176.08 61656073.91 82500161.29 182696738.5 190301524 75467058.41 69161749.99 91630268.35 90783021.34 78106939.43 92486094.91 67984826.04 58953581.06 71610045.4 64227918.11 62434660.78 38302744.42 183895922.2 162708779 96239779.31 81399139.22 79764538.37 78250471.11 109548212.3 97657029.05 108854929.3 106392259.2 109436953.7 117685056.5 1158746.142 809891.3283 2026389.879 2019841.763 1504851.202 57847273.45 73957618.2 70758642.41 51731673.14 43032667.96
9-(alpha-D-glucosyl)dihydrozeatin 22593236.16 19058157.61 41384765.72 58759207.27 1451777.56 1604262.165 33584361.68 19187752.96 45015468.61 34368438.15 201322.1264 571637.5303 24014752.77 22692912.17 46691918.84 33386114.01 56808747.63 48637668.45 34883347 23899118.89 40906714.54 27057402.3 12773190.01 7077282.947 51035132.96 48573039.51 206278.0908 512768.7205 54425558.98 55843148.23 132779993.1 191159414.1 6182959.545 6637332.337 123803219.8 116330188 168310457.8 211462610.7 88263752.07 139000212 108750.5022 99954.40736 128438.2564 102174.845 106567.5208 16353657.56 19051801.07 17528489.42 17383981.34 12458274.99
L-Glutathione (reduced) 1412675.229 1318813.685 1814894.78 1673940.425 1961445.537 1417127.04 1517054.227 1514905.526 1995158.915 1940190.798 1165092.619 1107426.403 1255318.254 1277196.219 1378896.14 1202632.551 1129941.033 1025737.396 1762130.41 1529557.513 1698870.854 1502175.213 1116259.139 1181100.208 2211290.932 2323494.477 1164890.331 1273936.812 1155349.638 1020940.958 2372834.582 2204631.902 1706193.537 1737250.734 2505923.596 2718314.465 2577576.909 2265171.733 4093781.482 4053381.272 95406.97149 82924.52122 143425.8925 132495.9533 90200.25586 153377924.1 159561405.1 181767433.3 170647967.7 164410115.5
DL-Mevalonic acid 17751587.16 1994208.376 51395548.94 45518718.62 31736193.12 19576587.3 68520458.02 46163583.82 89636210.98 3698511.696 1837802.777 977592.0376 51348663.36 34330715.68 32999271.76 1756546.104 53829919.39 2753447.955 115586313.1 3178069.318 43387003.35 51812822.46 1213395.354 3012711.718 65908124.05 68197401.96 4264555.218 15416031.1 41753615.44 13385121.12 113227774.4 110713945.8 74075644.46 76157318.02 177084831.5 185474245.3 149532368.2 135340035.4 273613263.2 280947029.4 1271679.904 679196.6974 2434423.846 883700.7217 1127721.831 31479685.37 20692264.39 37567775.75 34344638.47 49328008.13
oxamniquine 54166264.25 36213887.85 14105392.92 13343500.42 33743287.72 35071339.06 75476496.69 63999887.41 71992332.64 61611787.19 17083594.19 14157154.98 53981991.28 59854706.34 21080715.03 16080233.6 25126614.23 28832362.68 78774910.04 60797247.3 54356839 50807978.04 42903991.47 31472665.41 52837271.54 52588387.05 20417388.32 18925477.36 12376032.87 11294498.38 32588661.54 25957920.22 80576766.99 74890564.93 184647463.2 165659022.7 108663600.4 76564890.51 66394698.78 96231941.86 125507.3696 158374.0525 133587.8885 137763.4376 130824.0875 14915441.79 15306300.39 16613341.15 12321521.26 15667991.31
Tyramine 48066800.6 43708911.44 68609615.02 67614327.45 49755552.06 44661960.69 50601606.75 48974471.26 76782208.2 55407098.3 40680599.06 31161079.37 40750141.18 34325571.85 46225746.86 39029045.41 36638283.4 34831143.67 38913231.76 32649854.26 70071571.32 59536084.04 61571773.85 51449595.33 71288923.47 68458395.49 42966545.84 41078749.27 66401193.35 55129967.08 177918545.2 167053633.3 111872468.9 105409187.1 187196100.2 175380498.4 154249857.6 143579629.1 167569993.4 157293015.6 44816.57472 161598.9436 109023.7254 98214.75392 83427.35356 31241977.35 30957172.88 31538693.3 32001079.33 32220777.86
6-Deoxy-3-O-methyl-beta-D-galactopyranose 43719459.24 45636008.57 73903240.91 86781439.44 45841433.66 41214558.16 52043599.88 44953903.43 86003697.32 63478822.37 36786756.31 34273540.24 75705027.87 51894640.75 74060507.48 51078968.89 54264132.99 56494196.97 61733279.88 54135885.24 80375629.12 54842694.99 61393852.13 47713191.97 88854602.66 81887234.31 45997941.03 41144439.68 82562677.05 66642193.07 193313949.5 142707944.7 137886844.9 179281680.8 107603180.5 68640959.52 192714672.3 128238282 182064264.1 172262804.2 2471656.048 1768754.427 420890.093 2095531.634 2321414.316 39628701 38496683.09 39379528.79 41601048.06 41635166.65
Caprolactam 123341201.5 126941609.4 129730864.1 124101785.2 113484237.4 115246055.9 133199054.5 148148702 108377907.1 104109069.6 107978506.9 117194671.4 98046787.82 95981194.7 120412389.1 110005400.3 105693456.5 125334064.2 87661099.73 97006117 138881535.1 130379662.5 118542135 119245855.4 99099476.95 126481154.8 162167294.8 174251167.5 188503227.5 163343534.1 89231774.97 109920988.7 88132847.6 98834538.94 92225593.73 100829119 92355769.58 103971581.7 91484723.89 96930959.63 32788196.24 23809693.42 30905985.02 30186514.01 32205597.34 135123975.8 138182788.6 145458306.9 154322910 142285690.1
L-gamma-Glutamyl-L-leucine 35313686.81 32496944.84 52390871.8 51954625.27 28179217.7 26482364.87 31015005.15 31888209.15 44807402.17 33278241.73 40133435.87 29240279.28 55392726.5 48549154.65 22517262.8 19659646.99 21993649.39 21829988.32 33695699.92 30604117.34 63910531.18 57267695.48 28988735.25 24557427.37 63511191.61 59653684.6 25890335 24587372.66 49776675.94 44336759.76 153722418.2 141891548.8 72723820.09 69288406.42 202626468.4 183995371 83703385.01 72797578.91 138886629.5 140185027.3 100232.0769 85898.23782 109943.9607 101329.2251 102459.769 31080790.86 30598620.09 30529499.58 30861905.88 31477059.51
Anthranilic acid 27677719.22 26361703.59 53802434.48 50247742.28 65718950.3 56254386.09 70410037.91 70377705.23 37500744.61 35971729.26 81433119.71 73186713.54 74802528.61 67107842.51 28042136.85 38343753.42 14258419.53 14651619.16 36722992.99 32411887.44 89334430.52 77256013.57 9295604.249 8543995.82 44622124.56 43684047.03 60315987.66 61852349.84 110053223.7 93219751.67 144181356.4 138162362 102205287.6 92888481.42 190311649.5 180037174.2 160456455.6 146142315.7 55167869.81 47764039.2 39412.55121 39189.19328 1146206.866 38520.24783 861631.3993 41768583.71 37510825.01 35309574.85 40899643.65 43800488.42
Ne-Acetyllysine 23757327.07 18613417.24 18833571.26 18436451.97 12262865.6 9240272.055 54234349.34 43415004.37 17325037.81 12997730.65 8634408.525 7128755.293 46988439.32 46081561.51 14229904.4 10528292.34 16511287.14 14460995.91 21111470.58 14116457.8 118619779.8 92852446.68 5363092.704 4407652.056 17832812 17213223.59 8481082.63 8600267.594 21760206.94 14735344.37 59820170.73 67084604.15 59091660.25 52679407.44 206459117.9 206078820.6 91403493.86 87695516.31 84932030.17 109399326 171759.6866 117829.0481 303138.4643 150606.7161 180351.2596 21634386.06 22835976.23 22402568.19 20585628.88 20405300.29
b-Angelica lactone 1714934.413 763442.3178 4737127.697 1630151.781 619197.3395 3711270.836 680950.4443 3943314.681 886774.3459 1006417.882 3801035.452 3255257.739 470476.8375 4258004.783 4125490.122 4124686.836 3706064.053 3495380.8 886351.2638 4131533.889 890759.6006 1441284.699 1895376.117 1005904.221 1948787.04 1694402.815 3544132.994 3469020.363 650225.2624 1189330.68 2289796.371 1875446.543 1372088.879 4102874.097 155995356.6 175661452.3 1534794.332 2506884.263 4440056.788 5714076.191 2002301.594 1933472.439 87742.59792 1968978.896 86173.24336 17192930.85 17617838.34 19619392 21820399.41 19399979.28
N-(1H-Pyrrol-2-ylcarbonyl)glycine 33225547.68 21912777.27 35872304.66 36723991.55 50266920.7 116082116.7 29749726.3 46215646.92 47250611.73 37655246.61 29976413.52 34384573.73 28610850.55 33030524.87 24537303.4 24072269.87 21764093.17 24669511.4 27232527.84 50441971.77 28790748.1 20757203.86 50808044.62 44136367.87 43890746.42 38323515.74 72749330.4 53276430.87 41396518.49 34795309.24 31279450.81 76889132.19 183165281.6 141181824.6 28864056.17 36202607.64 52191554.89 177684316.2 29401766.44 27495844.55 266642.3821 125646.2041 328748.8495 220054.9759 121401.5946 39193208.29 36280180.85 36314433.35 51106481.99 42732061.42
(2S)-2-Amino-4-hexynoic acid 32072007.93 27609191.29 33683948.34 28607365.05 38159206.36 34054393.43 28762604.14 31531409.03 32773612.98 54847744.08 20525397.8 28021005.48 32168819.61 37386109.48 25198785.38 20070300.4 69718844.42 69025043.3 48243543.97 24930650.88 37575666.25 33002035.18 45792778.88 38493847.07 45762414.8 34296070.91 16839476.55 32411250.03 32472252.39 39230044.81 53400687.23 106142976.9 110877467.3 138085222.7 129773132.5 115477902.6 158085665 85194681.88 166090305 154085938.5 540541.2678 2228548.901 2093293.379 1616650.246 564854.0679 22534795.37 19550533.54 19126908.51 17653303.16 24805584.06
8-(3-Heptyl-2-oxiranyl)-1-hydroxy-4,6-octadiyn-3-one 25052006.38 22724160.82 8587275.738 8161548.533 120987721.2 105016280.4 26641305.46 23874141.44 14634936.28 12897973.24 63943772.17 57554244.24 46384990.27 43836299.43 1255514.922 1096431.4 178435784.5 160605649.4 9480683.724 8404932.625 20439875.97 17467906.21 6767224.754 5388110.864 39168163.69 37465793.81 16232260.3 15194410.1 3348003.596 2958443.943 11142749.02 11676621.01 3545824.264 3313613.089 9176954.981 7676638.053 764349.3698 790372.2823 9132045.579 7873401.546 196392.8207 219557.3904 174732.7081 54138.94916 164510.083 10869321.09 10625542.9 10902787.92 10541524.83 11373375.41
Monoethyl malonic acid 34269747.02 25559032.13 125230622.7 113178576 93501080.55 99521237.61 91047003.48 64547568.87 85056297.05 71302207.08 58504701.58 96057921.89 114487543.4 101243049.4 67325888.2 54981378.77 40509050.36 59886510.75 69494384.59 69289233.34 108710007.7 97807969.15 69710886.36 50443115.85 102751060.3 120630736.6 72203282.31 67452643.48 115917880.3 79509540.76 122428055.4 110546169 184060587.3 141260805.7 109239758.4 134244900.9 56601912.73 98548531.79 37822771.58 36555676.78 9200689.103 4432572.656 481753.5931 2527256.8 383898.6865 62976927.81 55404639.12 60152302.58 71815007.42 73456031.44
EJ4025000 281260.2599 242347.7207 2457231.577 2329144.296 2161961.671 2000803.764 1413060.377 1418235.936 804889.6008 761496.6754 2148144.187 1750016.888 804857.5944 723057.6578 1285589.646 1129859.474 175350.1397 132770.5534 560065.3904 392573.9742 7852363.533 6521599.283 134609.4766 144039.3655 2047832.822 2009688.03 350162.2349 294214.8474 11278895.83 9252094.037 178987854.9 160477765 1372157.077 1023510.793 1100904.658 435729.3373 421404.5406 1442191.937 827223.1097 937494.5013 75151.90793 79975.70092 51337.51333 75632.55671 51500.07203 3650847.226 3693602.871 3922346.31 3838795.693 3835546.406
D-Erythronolactone 41029538.36 48697763.95 4984924.131 3538161.294 31596482.96 184844417.7 18393021.61 37991189.14 40097859.27 60195940.99 66433363.69 61876431.45 7494220.928 31878845.25 9223798.242 30035364.86 86623734.02 74475527.69 6792148.942 44430771.1 6705813.427 36044303.21 62699842.95 121940109.8 7619231.196 4566874.58 45118595.69 50120929.66 5642453.297 51081948.09 7753298.315 11323695.22 5151860.041 6510929.749 8690614.012 8621614.242 7445172.487 10871226.66 6764127.176 9594787.843 6517006.152 6354699.013 5062251.691 6963747.756 8208841.177 79318297.33 79052077.05 81681761.88 85689134.33 16267611.5
4-ACETAMIDOBUTYRIC ACID 28379459.72 29952344.35 52527199.49 51569477.56 52742314.92 38971579.63 41577161.79 43011909.44 79874960.01 72507699.15 35743543.23 34037820.08 35917990.99 34904142.68 54950273.91 45626938.56 41454632.91 47544680.23 47679632.63 48228568.26 53484085.27 44535338.8 42057509.52 43053685.17 50234766.46 43788927.55 36471797.73 28588869.61 68768194.48 59820781.04 170823599.1 133700374.1 81630789.15 73875366.53 66871318.33 67825775.69 74897363.28 127259809.9 121927918.1 125672919.2 2141549.322 2635669.891 5372068.199 1576255.722 2001919.097 47939332.08 49107464.24 48565987.97 54024253.93 45596641.16
(2S)-2-Piperidinecarboxamide 5821167.682 132883326.7 137969868.1 117221515.4 31569055.45 50933770.2 159576408.1 57826836.83 60485882.27 56719341.92 30898819.65 59716438.24 158804801.5 58517633.28 60963702.13 34227494.05 32680916.98 111537125.2 20182938.38 177940770.1 140837996 120744967 103492727.8 130286266 135859848.5 137230193.8 143701672.4 141454725.5 42856967.89 67477363.04 22928966.61 148222865.6 167970161.4 212228895.8 74147730.9 40302886.99 59265318.82 63331426.88 30275083.87 36323675.97 43591854.78 96203599.39 50895627 8999356.15 25375497.28 69343196.71 196324636.5 148715819.7 26741791.62 69343196.71
S-Adenosylhomocysteine 1124758.287 666181.1804 1161020.676 1116317.786 492886.0931 430860.4303 924369.0263 695109.394 1389006.312 1244216.405 390755.8086 544784.6058 1098402.045 1008299.275 1030561.449 1033725.811 1136467.926 881305.4622 1110124.639 1367596.714 1214734.421 711072.5544 993859.4654 550256.1406 1876072.605 1474640.435 329531.4523 320974.2409 1667784.926 1018734.076 2213026.856 2108886.475 1736930.384 1700221.125 3390946.673 3679939.172 2937168.022 2503052.302 2693372.701 2409218.777 267994.5288 154202.85 321974.7152 158097.7061 165490.6204 158173567 148778542.4 151999719.2 158427701.8 169316166.2
asp-leu 34851482.12 30722708.75 60553319.19 53629112.78 33281483.9 25927312.11 47736180.57 45420780.31 88106141.54 52639820.31 8998630.598 31417217.06 50053876.88 43737715.91 43317873.95 38954541.93 38184150.67 5314947.02 59906889.99 45307691.96 59382680.16 47646521.77 38662836.69 27602105.07 83037052.64 70890499.03 25595097.42 26688540.34 60669923.88 60168793.73 156900403.3 170094191.7 105891859.6 138215235.9 145498475.8 126427359.7 129569781.6 152009686.7 171707131.1 171333730.1 528686.8628 410406.8916 718833.7548 429505.6341 549157.5105 41137608.36 39289352.48 35971012.57 34339282.23 40816498.51
N-(3-Carboxypropyl)glutamine 39943945.85 30738743.14 48430003.7 95756348.95 57556504.59 69114121.28 99445301.45 68714377.57 145368226 110170606.3 1637485.298 1820203.678 69829144.16 71513345.61 73751072.15 41410832.18 48193964.55 49948654.18 96732495.53 77584365.29 86247270.21 6999778.079 3611073.941 25324366.8 24173475.66 11125118.49 34997831.14 37784022.6 98253480.38 84774196.42 170294518.8 154680589.2 53399855.54 111144581.4 188162587.7 193565237 120641548.5 106529897.8 213014299.6 198583771 65229.65568 50708.97477 80087.34408 55445.68751 60094.76707 34444062.76 1752222.477 8897412.21 28773294.52 29223898
Sebacic acid 67216494.16 57868673.87 88493563.76 89359637 95075495.98 73497957.58 111283408.7 113619541.8 86011813.19 84925681.97 77311968.12 79861017.59 109699936.3 105116136.2 76679737.75 66196728.57 66969055.31 76184374.89 67174316.93 72696920.76 120689867.9 107538176.5 81187273.09 61783521.7 106839171.1 111131322.7 33770952.22 104063795.9 90318306.8 79427541.04 128499385.3 109942187.2 132929849.7 109735128.6 181655325.9 185960605.5 103415978.4 79301713.79 128262059.8 98255562.78 6252936.17 6675096.576 5581753.004 6543088.807 6343363.302 39937027.53 38998114.22 40794337.19 41093293.99 42351203.48
N-[(2S)-2-Hydroxypropanoyl]methionine 44792025.71 38693937.18 40045894.74 46268752.85 40780852.15 35823037.92 29959490.45 39653192.82 51558550.39 34819465.29 35433445.67 27764589.99 37975895.66 30402724.98 45106575.47 36504473.83 46772652.4 39975578.11 37652834.48 32574782.61 38010387 34450793.36 39367321.4 29600293.51 43062394.01 35601318.67 30368470.87 31095239.25 27768094.46 37337055.78 109449975.9 97659156.92 61618245.84 55950757.75 174155055.4 156038542 134153876.3 121416879 85293121.99 108381416.9 84777.14207 135713.5228 84451.23877 83635.75164 73437.09472 23210312.18 24610949.12 27688277.62 19470683.25 24876151.69
(1S,4S,5R,9R,13S)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0Âa,Âaâ°.0â´,âa]hexadec-10-ene-5-carboxylic acid 16364035.74 13733867.62 4662233.813 4086283.684 137117421.5 106538875.5 18925823.16 16147633.78 7710467.495 6538808.054 22657964.1 18541392.99 28981265.76 23630771.7 274399.9656 176440.5492 170583129.6 142826564.6 2405080.598 1956187.664 17097694.81 12901028.45 5244164.774 3936559.731 28773218.93 26474800.72 20718123.48 18393821.1 953361.7667 737456.3657 5542847.405 4993471.504 869023.0352 717848.5736 4320193.969 3077948.276 509912.9096 418033.7197 5302903.077 4025612.033 138858.4291 78533.60238 82817.69534 81270.57562 76709.2538 14648349.76 14762009.11 15623211.17 14950148.36 15305922.72
Ketamine 20014956.35 17818033.08 4672297.034 4865934.562 10933388.21 8238200.85 2392165.897 2755452.444 85251581.92 71814906.44 3867351.188 3565296.254 25891706.31 24487911.13 4685680.021 3919656.41 70043370.18 64886659.18 53110100.18 44488537.11 2212553.455 2933144.282 78783970.64 64467437.8 183002697.9 175127606.3 15162436.08 16061446.38 88127531.44 65945872.43 72319793.46 60729751.91 86295413.74 78021675.81 8597524.008 5220068.623 65838698.27 53331409.77 5272936.761 3211241.537 64617.33742 56262.712 94197.35266 27214.68084 27202.06049 15993663.69 15469844.09 14431408.55 15211279.15 15370772
spermidine 23163644.11 19241485.56 30016903.57 26588117.57 27221710.48 18356576.07 46232083.56 34349745.92 45634240.41 30954832.75 33528553.42 31991590.95 21753989.59 21958667.77 60792520.92 49041292.98 35842918.56 25714276.41 68187814.39 50589599.49 33378092.99 25378670.38 28986093.9 18280842.15 38146180.93 35113623.7 6096811.359 6115508.487 27804486.46 18740167.71 57058169.98 46552775.52 49569700.84 45243367.92 72496683.75 74580656.49 176285641.9 155258818.9 117462505.5 102031317.1 316246.7681 246791.9094 326901.9521 289868.8871 305306.342 6572092.445 6738680.185 6916638.584 6928818.302 6572968.434
Volkenin 23769041.13 30952185.35 43731607.75 37627712.6 24090962.9 21463360 36284083.83 35353715.3 49769647.53 42332393.64 20798229.41 20811560.45 41027695.95 36586425.71 37355467.06 30612145.48 25251726.02 27546711.7 37221285.63 33301425 42390005.31 39570016.8 24577429.01 23248435.54 46867529.56 46319465.65 22188685.66 21201440.05 38441611.67 43116838.85 165741382.2 93952001.47 71764701.86 69756525.99 32207212.7 50099674.07 100698029.3 95530115.79 116925432.9 100295500 105898.6163 93917.07699 136274.9431 93643.16592 96796.71311 29400032.92 28124451.5 25456982.46 27252945.46 28449013.39
Leucyltryptophan 32102892.02 29133141.66 14893288.5 13673642.05 39038088.05 34141629.57 89509704.11 79738398.85 17017561.81 13946958.97 35209858.76 31028820.68 65134172.44 57849771.4 8814839.745 7562982.232 25669506.1 22973251.92 13768717.45 12596346.35 157333487.1 135716609.1 55427203.16 44114630.08 33171032.33 32675829.4 42829810.03 39075466.79 2981953.599 2519770.469 26594658.11 23689144.07 29379539.85 27309019.58 97578430.99 98924674.7 15871029.88 15172575.8 57430016.94 49868436.31 29331.33794 28237.90619 36058.91355 49228.06706 28034.68536 16387232.44 16003136.45 16236265.66 16417601.9 16934424.79
1,4a-dimethyl-9-oxo-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid 59426937.78 49131021.35 44592598.4 36705356.75 89183097.87 66417441.13 86408153.99 68045069.14 60866239.05 49025855.8 32546632.02 25951447.19 70561944.39 51976843.74 4498539.078 3796105.585 80492351.25 69505147.31 14307089.13 11888050.8 69114199.12 53561955.09 34070013.72 24498823.09 159242252.7 143492673.8 22352032.59 20963144.21 7460241.937 6034852.464 11036577.67 9063853.93 1458508.329 1350873.56 15612688.01 12363992.17 2445624.364 2192854.154 40098763.34 31429869.16 2205637.887 826381.6535 1925566.28 1840577.217 1932598.518 28599204.42 28279739.4 29132425.76 29050753.52 29596917.87
Dehydronorketamine 641132.1146 623118.2067 1099706 1422324.79 1499624.751 1290744.096 479861.791 446714.0165 6065379.05 5010787.508 403507.3116 363705.9775 578536.8882 565181.3685 683622.5331 589436.4633 11835140.23 11163713.86 3559575.33 1075892.877 661446.805 599019.5144 6361943.875 4994411.926 18420026.52 17658504.93 4446959.536 4511129.373 33421659.83 27715826.61 173455789.4 157607894.6 40076392.67 27722969.56 1416608.41 1369440.21 23997496.8 16475670.84 1288295.608 1257758.804 24869.59301 34361.15818 29393.79845 37720.78138 32363.08078 6643882.495 6626230.406 6717451.283 6326438.827 6741280.807
Dihydrouridine 57634574.88 24481207.37 2452644.06 29005594.67 45567166.56 34170283.93 27801509.11 35020341.2 38503721.85 33505598.2 41645783.99 126515811.6 36216891.37 11020203.6 4718538.476 12455596.31 3616187.632 15074371.77 1692156.323 2622044.577 39866109.87 18345889.21 128641827.9 121999924.6 30523475.2 40200877.22 54182163.7 55474867.15 4685679.565 47619293.89 97449554.19 87660900.65 7538382.68 9552189.623 5830398.115 6162207.691 99252228.36 153187819.3 22283336.21 13276637.17 114465.7564 176453.3508 366750.7716 223782.6492 225506.1383 79927251.36 86673505.55 74156236.89 79858802.19 57367176.63
NP-018661 43952891.52 40177012.87 70684043.82 72164237.33 166320175.1 154994711.5 76490969.39 66901625.55 26165702.76 23934648.6 71586678.55 43921421.66 136101425 94973493.11 70304186.63 54003749.66 24683840.47 3175588.818 23422407.01 20819480.52 90451270.33 78166402.53 35087081.88 30559064.74 57977341.75 47337553.42 60405160.09 57539512.66 39626964.38 33490178.63 47748558.28 48620715.67 54513975.54 52095429.25 83026479.11 74415006.21 26277832.2 25097810.18 49769169.55 45890167.9 811190.9788 658031.3955 496856.8164 706400.9181 682966.6792 22849947.2 20049154.84 19482947.73 27787671.29 27375358.85
Alanylclavam 48804554.54 46847219.22 49817722.32 51815085.45 60863667.74 65058115.81 54825936.22 58855823.11 55793611.3 67388312.96 10135525.28 57620948.38 47319762 54610887.22 56768146.21 60388164.99 41525601.34 40728164.09 42330283.75 43785790.6 71830258.27 70398255.29 59207327.91 712214.6285 76141360.36 76474878.44 67410316.62 66165189.06 52339994.81 54232843.3 122837489.5 118153903.1 128551354.3 132262346.9 147563914.9 156374119.9 115904823.2 107406673.7 170792300.8 151296715.8 206749.1303 154047.8289 210526.0249 164731.5528 118522.1609 71166644.37 71390740.8 73916556.27 72467949.25 73438324.61
1-(Methylnitrosoamino)-4-(3-pyridinyl)-1,4-butanediol 25248314.73 33053723.35 30871410.61 22035321.28 29052912.59 14448524.62 43173235.9 29823261.53 40508700.43 26959532.01 26900266.89 19528697.08 24282155.28 28420203.79 41967361.08 34920917.24 21665525.26 22187625.12 30879640.65 25788900.71 43550272.91 24506423.13 25548080.63 24370236.37 24518916.57 44211745.36 25398165.85 16695529.61 26088778.06 2832098.772 104107274.3 130492734.9 49618887.45 36577420.97 120613969.5 76154046.67 44931485.53 90533365.53 153119175.2 156703542.7 103067.008 165284.2556 83195.79196 85997.12677 81604.13474 18690680.68 17509450.52 11952089.05 9925155.67 13089025.24
Cyprodenate 30072714.46 36857118.55 69290922.62 66078738.62 55668301.58 64068127.36 43878548.35 53329827.42 44480433.3 32086719.44 102465577.2 129694179.3 89253257.19 56450691.45 53786807.61 63409357.56 102670583.5 133048593.8 31058830.66 60472297.47 28778666.19 34047154.51 68245925.5 61366024.43 58586597.92 72563451.5 33534290.57 54019481.53 50567766.43 78028194.06 55436871.39 49171997.89 58086071.72 47540726.27 34632288.73 71512209.88 41157772.71 40046108.82 42001918.12 18265166.47 35210354.75 15991924.88 25101755.4 34455421.74 17039624.44 87159445.29 112472466.7 168891515.1 167959879.3 142914589.2
(+)-Riboflavin 70441863.67 66749524.91 77002836.36 70705396.24 33110385.24 29905719.9 80573474.87 71636197.18 88642832 79788146.66 38141090.51 34526646.22 25301603.52 20474446.2 34601379.22 30791395 42361609.69 37694444.92 34156388.18 29986159.17 69587253.32 63242279.61 54005959.9 42266811.07 55798643.65 57004253.41 43923455.04 41134649.48 170486101.6 149908439.6 48500256.07 45213349.77 50493578.16 48808321.83 23913297.05 22085275.75 89853794.38 80787124.36 48269445.57 43773240.94 90729.00269 119178.0957 80790.11247 116710.2468 85530.97575 51631427.75 51843834.61 51979147.13 48899773.84 51836461.76
5-Amino-6-(4-hydroxybutanoyl)-2,2-dimethyl-2,3-dihydro-4H-chromen-4-one 11263399.39 10222498.37 26889209.24 24850641.06 18128956.44 16137009.33 23743021.09 20627590.31 3412406.314 39889752.62 19121544.26 16085999.74 17169212.23 15664918.1 39812708.82 31811875.8 33789532.39 32354864.69 18895890.14 17253947.77 20877897.27 3361749.08 14402107.18 12822514.01 9399070.479 25790274.46 16123378.29 16355746.62 40084453.92 31291563.52 119971048.7 152006711.9 42097320.9 114082876.8 207880513.4 190294074.5 122745584.8 115884368.7 17402789.81 16263667.66 154737.8154 100305.1966 227257.7173 92463.05316 104502.9811 13082474.25 7044175.127 14756828.09 16286818.59 21698497.06
7-Octene-3,5-diyn-1-ol 9068501.71 7295882.551 6167814.083 6093514.039 4573206.599 4647319.214 10967038.12 9043214.595 18381381.43 4035533.362 2193391.638 1978500.705 5776087.382 5434381.857 2180994.868 1771645.377 6604013.637 5966261.595 9932723.146 3137724.127 10325248.56 9091458.427 6445511.724 5541646.47 6899891.381 6736414.015 4047365.756 4303265.36 4595769.019 3334712.835 49259459.33 45402565.66 32725580.12 47344945.46 169699448.8 159223359.9 63112215.6 70681456.98 30245914.27 24186664.12 255675.4439 245825.0317 300663.2826 235869.6084 262242.9127 8181501.484 8037421.537 8840622.31 8761933.287 9082129.713
Nadolol 14403781.01 13994255.25 22998187.61 21098884.73 15386444.53 11924446.51 14538260.1 13474546.48 35988072.25 31617808.35 28955658.29 26203753.17 10732819.82 10645659.18 34920983.1 28590903.54 34072182.22 32258717.48 16702559.44 15319723.02 17795281.38 14764148.96 18069906.96 14601277.64 27444411.66 28263369.75 15135211.24 14700725.3 33494457.12 26042534.93 153228883 148962593.1 78738416.36 71807801.92 69304682.27 65508318.6 167351732.5 149987750.6 127596543.3 123099707.8 33556.67454 41769.21787 40335.40579 37797.50913 36447.69859 18098546.57 18290757.04 17825063.84 18082176.45 17455884.4
2-[(Carboxymethyl)amino]-7-octenoic acid 15766935.36 16469470.23 15315701.08 13455242.68 14082524.63 16164459.18 12309732.57 11177747.78 46281905.93 40027119.78 21302258.24 18756270.47 16600752.34 14029957.31 23503616.29 22674388.65 29010304.68 26495671.29 14999932.58 14361515.88 21839323.85 19854160.37 24421787.99 19569903.89 42648759.63 33401610.57 16731969.51 16206580.37 31554159.65 15070894.89 120125570.2 118691097.1 86595414.36 80954739.82 69748882.46 65613904.43 170074433.8 145094324.4 84174337.43 72186362.12 179514.6013 152528.7605 197773.3381 136329.9094 133778.4111 20346548.08 19988828.97 20215911.97 21107746.47 20868962.17
met-pro 58257429.92 56914878.7 39745203.76 50092276.07 25484944.21 22824684.77 114084749.2 159111447.1 92245203.03 55320931.72 39971509.31 29075786.87 95304227.71 77017627.74 43094421.37 34831120.05 47851162.94 45070038.84 50285323.88 40452022.34 117402596.6 77836627.05 122788176.3 89037293.25 129117411.9 84594060.49 68864228.7 67694129.89 34818398.25 28950679.39 98775206.1 128234072.4 83373888.83 70247297.46 172955581 173934283.6 41501061.06 37705471.28 157959550.5 144258835.9 237470.4929 208938.9833 163258.3839 206424.2294 185959.5621 32546722.23 28839838.53 26878354.8 30496590.25 34320925.74
2,5-Furandicarboxylic acid 30658816.85 75445746.67 6948066.586 17318621.15 35048036.44 41746229.9 37036811.6 53917955.53 11762590.82 61149669.3 74445472.83 92578283.35 12330807.26 26048659.39 17880046.52 40021316.43 34805131.01 54090101.81 19842805.54 85808681.91 28669256.47 53808049.36 140835254.2 179312451.8 44133531.14 62021172.73 48417311.76 40788313.94 18957360.73 37547116.74 3719879.022 6295783.414 4722658.936 12838181.43 5411397.266 3572374.48 8550012.108 12998559.43 3571018.308 3058230.413 160315.4982 177118.7599 143096.4005 160910.67 149358.529 64244555.97 65654593.54 66289988.68 60919186.43 62891276.29
Acetanilide 42922874.88 64083108.77 47928511.14 48958645.85 63253127.45 57310251.7 93778635.61 74823793.76 64636507.03 65733451.94 45337896.96 45792898.55 43398983.42 70140249.91 70539034.47 67288454.24 53290655.19 43763559.14 59350452.47 48388179.91 119901994.2 105788842.1 75913269.64 67760928.84 63100888.31 71878469.12 68986594.79 76372519.96 57658702.05 52678951.83 144865765.8 161535451.4 52154671.45 110865883.2 136346805.3 134891904.3 72551027.25 73240072.26 91185721.15 103056438.4 133449.7287 131049.9894 150382.6181 2467911.919 129335.3668 70668747.62 73770726.76 83175219.38 74526786.91 76764120.23
Hopantenic acid 22925532.09 22166237.14 19840217.66 16911061.9 14365826.06 15934112.59 12095354.57 10932962.81 44923307.57 39606579.05 20565944.47 17745258.86 18600353.7 15283458.6 26851393.26 25746291.8 37636059.72 34158776.83 15352470.21 15112079.85 14276212.62 20186164.97 27983257.19 23593223.13 43166822.95 39640079.87 16603343.89 16220507.2 35009201.22 16821664.11 118416346.7 113249763.5 88284030.53 82119816.17 111412400.7 48004902.46 167219243.5 144409319.5 94990841.73 74871171.47 301442.282 222530.3719 307189.7366 207316.1938 241596.1157 20712287.57 20475839.7 20735838.71 21751311.42 21138939
phe-lys 63310574.15 58279706.52 32191848.02 29400840.13 53262065.51 49929144.58 80676450.3 76290814.58 133895385.5 103293883.2 23218174.29 19964122.94 57691065.44 49487963.37 55623434.78 45827540.29 29658204.16 29044901.38 124471146.7 112957589 52376110.75 46649240.25 52981535.71 42411016.95 97115144.59 89337569.12 41640644.24 40942039.4 33166765.16 28472183.65 45548636.91 42194421.2 129472275.5 125473132.8 156042468.1 156635560.2 87454297.78 80227410.21 143029310.9 140424820 36155.1678 35320.43998 40739.22423 34413.14712 35511.52917 27159974.47 27277036.88 26620606.07 25592660.11 26399085.69
Desthiobiotin 43871107.67 42227762.01 18343700.05 18670581.97 97145443.2 82062009.14 36890012.6 32221260.8 48139195.6 40059049.92 150107203 130553736.3 58092273.91 52512127.31 22487878.13 19653736.44 80031646.69 69353717.62 62922478.16 56107323.72 31006946.44 29715946.96 13429305.61 11456669.66 71762942.77 74365170.52 18740806.53 18035663.18 7596211.126 6685674.876 12649191.41 11742447.2 3940295.33 4165712.848 19844997.74 21649930.62 57800795.45 53637206.93 82264238.86 76864108.45 126513.9702 121565.0701 150655.5198 115053.4012 103305.8169 14808542.05 14820880.06 15570709.55 15417534.55 15491324.66
Glycocyamine 60507884.84 69456066.36 91435583.58 54723304.32 56439013.73 49036840.63 93319399.57 84427763.44 133757180.2 83455317.8 100184049.5 105622501.1 79937965.73 75325009.6 136781005 117328925.7 74931051.87 86064709.85 89898060.83 87827654.19 98127598.67 94195333.41 54161867.45 58183650.1 87059210.15 56242623.68 44745986.06 40353274.87 150392330 134341640.5 66519977.03 64452082.74 57013113.42 59969100.54 52132419.89 61200660.71 58388130.67 55302538.49 71643461.46 72877688.18 150616.1077 155752.5785 120241.3228 100814.3623 478528.2364 117387677 118208399.5 125453899.9 110679492.5 123792335.7
WMH 729530.6877 796436.7913 10169329.81 10281933.32 11655675.11 10933259.35 31531630.51 31311545.61 18920247.75 17855741.14 1473248.886 4963578.26 13042643.8 10724868.62 534593.5225 6140265.034 1349527.691 1315444.14 7785424.15 7400502.769 22824301.08 19317730.08 7128591.222 5191915.574 20994771.11 21218715.83 6417670.351 7444441.777 12070189.4 10030504.59 69417952.04 61896725.22 23574855.41 19785251.4 163231818.8 154545962.5 4853054.052 3155958.882 76782017.81 76990279.07 65856.20287 57821.60941 82740.36881 60166.07557 62360.37058 11410942.99 10811378.57 11047359.67 11180179.46 12176351.87
2-Oxo-5-pentyltetrahydro-3-furancarboxylic acid 21473855.1 19379911.04 56567044.36 46526549.44 49187019.34 47397042.79 37407343.68 33517842.77 33029153.04 29647559.27 21307516.52 24434002.97 40576324.82 40594439.07 36596460.02 41828692.86 21025655.71 15030676.78 28675633.07 24330417.04 43725981.35 46381444.83 30704859.86 31200498.41 47162469.88 50495642.23 50046130.09 46010766.07 33278121.38 46434946.28 60879865.63 60496536.51 69685854.99 70618857.82 159897600.9 162099693.2 45215478.49 53327070.13 69463749.42 64233931.5 2697275.785 1833301.001 2853447.459 2201013.591 2138242.529 25851401.41 22952522.06 24490556.68 30283771.05 29331886.7
Glycidyl methacrylate 64232032.8 62363263.53 65352377.22 61073496.34 50838184.29 42255014.66 42572230.82 40910791.62 41594811.92 39885390.08 55702384.21 49893065.51 62779993.14 57367538.35 44018031.16 40814679.14 37362056.14 36816778.89 62003226.09 59213603.79 53802560.17 46392883.74 42550109.88 36504633.77 73630864.84 70021141.3 125812089.5 126216092.4 33925488.62 29470278.85 72564326.31 64536666.48 71372677.69 69084052.81 80846198.23 75909342.87 59117643.24 59151579.25 68964922.45 62324919.34 142919.4722 268795.6834 147653.0541 195468.6878 152852.3747 124146665.9 124134066.2 134144017 129637376.2 137444928.2
HIAA 27582268.87 26065509.5 56144854.14 55672325.25 37059091.59 31434839.5 38073329.9 34977424.94 40080853.85 36476656.84 36224221.31 32598217.12 49532817.43 46112235.99 38773112.18 45600694.95 32029036.15 30046580.9 49939817.32 46021994.2 50933919.39 44553013.12 27220375.23 22543993.11 51541760.91 73672726.83 25204109.99 24533881.05 67344950.18 62648039.96 148420487.2 137299229.7 83978164.45 80035675.71 135550926.3 137665594.5 73708627.06 65235378.65 109369985.9 105785174.2 171504.6 85503.65678 236261.7092 125727.4109 141141.7979 27355141.39 27112285.42 30609273.47 29718997.25 30851538.48
(1R,2S)-1-(7,8-Dihydro-6-pteridinyl)-1,2-propanediol 40614297.18 36484448.07 43951620.08 41341180.32 32175396.85 28560199.09 29401382.53 28177529.43 35276388.07 25831293.86 37352526 29874472.26 38002305.89 30458080.74 32072583.52 26935129.54 30554589.74 28723913.16 27698742.49 24588356.69 41238543.64 36437128.04 30287117.75 23913732.62 49654839.79 46252785.92 24303729.67 26421472.72 58212455.04 48653043.11 146889033.5 151389131.1 100417574.7 94829650.06 101261802.9 119991297.8 44699087 48453487.45 46687999.7 63947107.75 14110199.71 13853252.97 12985495.86 14529708.57 13265388.56 30997171.48 28902708.71 29737411.58 34456863.04 34200687.49
Cyclo(leucylleucine) 8199813.705 7828777.814 146519281.2 138514827.6 6928026.901 6184215.78 14649690.55 14061019.21 51406819.9 45269104.54 3909397.571 4641120.541 59193681.95 54898850.23 85820788.87 73361337.43 19787122.77 19857596 32981407.5 28758404.97 11128327.09 9588162.383 9439172.171 8520991.409 31270669.26 31252875.03 7806147.958 8294677.314 20163362.61 16482338.02 45865730.38 45187257.31 41592955.85 39225071.66 21546683.45 20721140.32 45714989.75 43849297.42 130495305.9 128833715.7 402607.994 594316.9743 477024.6089 436177.1359 316871.4717 17187820.83 16937694.72 17960362.19 17592687.93 18409325.03
Dopamine 40301130.4 11237075.28 26108607.09 25885481.36 33096137.07 30772764.99 67365039.49 48747121.61 56250541.91 21065184.16 25212456.91 23196950.77 103347404.8 102941802.8 17568830.47 82668206.19 11422435.05 7041941.149 24491634.69 134520588.4 115473483.2 9308074.551 34366930.05 16049856.28 109031246.9 113240619.7 5606752.956 6330737.077 8033876.778 4321604.7 140108051.6 119746312 8688070.14 8831366.125 63705229.05 62626938.4 24823821.74 23522706.37 68585736.32 65020120.74 505582.3065 374528.4213 129417.2892 394121.1104 460180.2106 4411185.35 4369420.651 3360363.789 4000184.973 3663095.693
Pinocembrin 45690119.55 39133145.07 62810400.11 54246005.51 20942446.07 17222715.91 14037957.87 13360426.43 138628006.6 115190150.4 13927875.12 12265082.17 9320941.95 7912796.144 6206370.61 6194038.97 20996446.44 18329121.76 7643798.812 7318917.778 10791753.55 8582396.983 31032024.11 24115982.83 21073122.97 19578513.32 23009302.71 22584950.56 11951582.18 9517577.979 49984398.1 41614466.09 153026684.1 130441897.9 49291274.91 42645266.99 13194662.62 10882790.73 24933101.56 19978543.85 60212.71605 98028.96177 57102.02785 58599.49017 53395.55066 14668795.05 14503761.84 16048515.57 15405308.81 16041175.87
Aprobarbital 15432777.86 15124478.31 17626304.03 18964174.8 24559108.76 25181635.27 23326039.5 20049881.57 28703685.4 29786639.27 133294.0755 28889418.94 29125580.7 23314971.76 11809584.95 9414670.86 30412299.53 28000089.56 15042307 13680647.53 31746894.71 30793978.35 22234691.98 16351300.28 30332955.95 29777974.28 19307154.72 19936651.45 22132218.6 17527983.07 110120984.6 103517984.3 109299670.1 112229174.9 96682500.26 3119330.143 119798821.7 118526875.5 101421961.1 99672369.54 27316.02018 56931.95704 27693.16764 38913.75731 32175.47684 19714123.59 18734704.06 17755988.69 17303662.75 18739308.65
3-Isopropenylpentanedioic acid 44223493.1 43067995.37 75787187.79 72068041.77 53920909.02 47140120.78 56400447.56 46481519.13 100709976.8 92053725.63 41329527.06 39690305.78 54103378.55 47457135.44 63382670.06 56811936.17 45846128.43 38222315.88 63280373.4 57793610.58 57072551.85 50736281.89 70433168.17 64303963.39 118866341.7 114624733 45563852.85 46259022.54 86005520.19 77442369.83 141717370 136661428.9 126554584.1 123313070.1 142922478 147776912.7 78868640.13 70580698.72 117277035 105699673.7 1706853.224 1061955.936 2103567.647 1581685.084 1591092.347 43372099.95 44523389.98 50483129.05 46634798.72 47409681.73
val-phe 1450492.693 1233725.653 328374.0312 338628.9553 577156.2193 572695.9211 524922.4118 730497.5607 1749096.334 670389.5065 627038.7554 397384.4005 690448.0184 336309.0515 554947.9357 945518.1601 1239056.306 1312162.668 845036.9087 415523.0225 2732678.26 1603468.712 1760510.927 1104186.103 2448800.51 2091575.194 582576.6842 342317.7677 300257.5649 276073.3129 9186317.256 7523718.63 3040231.936 2518088.363 174692810 151630257.3 3776254.241 2670687.921 13813618.68 12850852.64 59453.55102 48393.98022 80577.63734 46763.85284 93460.85143 3883987.179 3329344.29 3528095.845 3581806.781 4522169.799
2,4-Dimethyladipic acid 59176610.88 54985014.14 49599804.39 47678195.91 58062584.89 64101746.91 68819570.29 67189941.23 83855039.31 76882507.93 65933370.55 58892668.55 68594871.32 61850638.17 37122143.37 35459853.03 80233202.54 82830316.22 81364469.39 84752691.26 59360745.49 53484903.13 52901015.67 48279129.7 118484078 105739303.9 42374540.82 43396877.33 60124915.49 64135834.57 119050670.5 118284453.2 149677889 136509366.3 98772625 101112455.2 112627474.9 106218820.2 117713538.7 100785277.7 1524173.674 1232505.914 1303489.665 1268284.519 1026521.378 45359778.96 44988608.65 48258547.54 49749658.17 47886269.11
N-(Carboxyacetyl)phenylalanine 17186839.71 16036945.7 35926367.13 32989720.84 16977631.86 15167422.53 23184710.33 19776926.27 43266997.81 37688424.67 13732580.49 11902155.84 26539134.46 23497394.5 30751099.83 28242527.36 33910666.94 31542434.11 27586890.36 23526894.31 30598279.17 26295121.22 26563975.22 21543459.11 46403865.97 43196401.93 10796326.14 11055749.25 56064100.37 47219644.5 104614265.3 109545734.2 56534092.45 54423012.34 128844274.9 126560966.4 113010947.3 106473476 156112465.2 144320819.2 58112.7281 59968.72027 82017.80033 55729.81775 56412.72681 24066934.86 23626684.25 24273672.87 24114412.17 25046794.68
6,7-Dihydro-3H-purine-2,6-diamine 35637864.43 28355559.2 21129167.9 1381200.724 36937253.49 145663984.9 45330373.03 110441188.4 21173384.46 137513968.9 35916195.57 15272416.98 9410139.191 24259485.87 37401365.15 22698639.3 68019614.64 29104512.59 3254029.719 3239569.803 8248759.143 9872689.414 15023262.45 39818001.23 21458750.43 30024649 10734190.01 36993783.18 47867159.4 25190251.31 135472614.1 52684407.32 41498326.21 45459110.5 65412784.31 43173233.5 95601421.42 2524464.565 3994170.962 173468750.8 72677633.02 53336961.27 6234069.945 63441412.54 60901899.21 91538754.65 410740478.2 99247091.87 106694134.9 83105323.59
Methyl 5-(hydroxymethyl)-3-pyrrolidinecarboxylate 17072858.53 18550154.09 19942230.04 17477911.22 31749141.93 27156307.06 27429161.73 30394991.6 25856943.31 39254394.36 19392451.22 15179177.91 29069027.43 32218506.42 13575930.08 13574859.68 18084394.73 18502401.17 27436923.87 24847475.26 33362503.4 27493643.17 25995598.03 24813383.67 25065934.27 24006085.59 8121055.618 10436324.89 27884605.82 25386860.23 61802936.12 65322671.13 88882700.37 88480659.04 85044385.73 85731224.3 131923938.2 114848986.6 148205029.7 142139088.6 914910.4132 411502.0205 1418580.21 361384.3949 122663.4512 11485520.27 10746861.49 12529629.58 12894039.31 13795700.88
(6R)-5-Acetamido-4-O-acetyl-3,5-dideoxy-6-[(1R)-1,2,3-trihydroxypropyl]-alpha-L-threo-hex-2-ulopyranosonic acid 32764916.14 32890352.33 41831828.94 39537506.9 51222524.22 67818148.76 53061865.23 52243701.45 54795539.12 68879644.66 46152264.2 82999774.06 33162347.33 37346700.51 46465556.98 51749934.41 75870119.46 73982972.27 45533009.43 43241535.83 47474856.73 42233651.9 62022999.97 69886756.66 51456424.02 53962594.02 52186115.52 49108741.02 52687101.26 59795005.89 107369314.1 119215688.3 105871908.8 100438243.2 91917553.24 96860030.41 151463789.7 149153578.3 105135487.1 98085106.93 498471.1382 389839.1573 532566.6569 398740.3812 437440.6235 58145689.93 58425533.02 57315434.96 60137553.26 56695950.19
Atagabalin 7813609.759 7554264.293 137287209.3 128167618.7 6738696.84 6688759.21 14081836.34 13652664.28 51092084.4 44546999 3970526.843 4277501.654 55290541.78 51593020.13 79631475.81 68797626.95 18834911.65 18641961.72 31909834.63 27730432.43 10780709.69 8990739.617 8932912.777 8408048.391 29958118.65 29856687.67 7897178.911 8224700.88 19696972.76 15854007.34 49630961.27 48508751.11 44850526.13 42188379.91 23357321.2 20486479.33 47753326.38 46154423.08 127435839.6 126215276.8 256236.2037 229274.248 204690.7843 240807.3955 272369.56 16652955.76 16448870.61 17378915.76 17190404.65 17718147.88
1-Pentofuranosyl-2,4(1H,3H)-pyrimidinedione 17462977.06 18718456.23 23452892.06 13205282.91 5013766.967 6704037.137 14742789.71 14972919.56 15788513.29 18435860.38 20333019.57 23779446.57 15990142.05 10445070.69 22023227.85 24011097.83 21116662.52 18436692.93 14562850.49 14213078.18 19271909.91 18207145 18158247.55 15683803.87 20296003.05 20361663 8138219.071 8197600.284 20523459.76 11387322.95 17705534.2 16970685.26 15090060.61 16585316.21 15177911.56 15909520.04 47175814.68 37009540.14 17552151.98 14978568.48 101625.4961 78475.93258 206868.0438 77283.11925 79726.08628 129898593.9 128299091.1 126776886.9 135384822.3 129666926.1
gln-phe 15614900.08 13456964.25 8394277.017 7159426.666 9916722.634 8693271.569 16707851.69 15488619.39 11440527.18 9015834.211 26204229.59 24685512.91 11995098.41 10987314.14 30921073.69 27473672.34 12964336.73 12030655.99 10588020.29 9469793.21 13138327.11 11914404.28 9042420.059 8101026.396 8399357.193 6998354.491 22760262.67 22113489.63 23036208.58 20369904.63 82559942.16 76817622.17 138435281.9 126304607.7 19962937.07 13528382.63 346097.7785 216605.5066 6924646.431 8664369.421 33019.76803 32737.71057 39159.99208 31439.46606 31372.96449 9972068.674 9845917.984 10038167.17 9664198.817 10289900.34
L-(+)-norleucine 38707738.26 40668792.86 77453237.83 48915602.11 59052413.1 52482664.75 30985729.18 31434431.97 36198760.36 34216786.89 42858914.27 41851117.72 33751033.29 37009656.15 49978365.54 48887077.18 51127088.85 45926575.43 31589475.57 31479199.9 5056822.532 25603333.42 64862205.51 58644446.31 30204011.03 31546019.58 57581889.74 58697944.19 47610079.64 37112939.1 36499065.6 57180196.41 118755890.9 133771457 13114921.03 13364218.32 126413461.2 126880640.9 67241277.84 65630676.18 1112266.204 708090.6303 2032594.673 1029046.52 1079172.107 31195137.58 31128717.72 30586078.72 36310926.44 30995053.35
L-3-nitrotyrosine 56558633.46 52346395.95 65070751.79 41898451.84 90241713.73 82025393.75 50676966.93 51358040.13 62238460.7 51092009.38 111767719.3 100398775.6 37671073.08 49134077.55 60856528.63 49555205.96 67007130.38 64524668.4 46090118.52 45303291.47 58114614.72 50062614.95 45009580.07 38661115.6 62603312.3 58721020.86 58538190.73 59119436.84 57366163.08 51915727.96 58449088.37 85212052.42 138721256.6 114941365.8 106005167.1 113701604.5 114654392.9 100124509.7 92802027.24 94494084.4 223499.1727 289801.641 267565.5241 251081.244 284759.9198 46174366.74 45478737.27 46035114.28 45728453.1 47321260.54
4-[(3-Aminopropyl)amino]butanal 5511523.488 5692233.428 9807407.39 9602049.27 7429149.299 8324770.671 4738784.622 4057986.569 10533973.57 8906953.656 6570399.023 5886663.758 5288403.956 5873647.032 7959140.035 6082734.726 5195865.853 5389316.37 8126406.748 9080499.51 10675434.02 8904286.887 10431632.37 8128447.303 11294181.35 11458581.58 9167983.729 9505782.621 9609409.561 9325941.742 54018025.51 28624099.95 40480894.66 36280782.6 140574968.9 136029572.2 46573527.8 40153543.82 114659839.5 100658844 91260.43052 80044.30919 106640.3826 140157.2482 87788.30281 11837380.37 11343549.15 11413992.93 11728287.44 12364372.79
leucyl-4-hydroxyproline 28064849.48 29321636.13 39541664.03 26287904.86 48922636.14 34507909.5 73424576.89 46129311.97 52750653.78 59025850.84 25483152.45 52352546.65 22823737.41 40639034.56 21754950.16 55616731.2 40936931.26 23518590.07 29215636.25 46208944.1 62977029.74 31503006.52 12014364.98 20971185.99 59742108.91 41532535.19 30522636.33 34151887.76 25348209.29 6638515.634 33155481.98 129196546.6 130772226 94374031.56 120573427.4 106839078.9 80913756.57 108598655.5 100092729.4 110020777.6 346660.7976 254684.2632 368375.2012 294305.5563 233149.4637 32830856.65 28852270.42 36633208.86 59320561.25 47035755.08
Gly-Lys 35623066.86 29752697.74 3354674.197 32851308.43 61364484.84 58913045.33 42399944.97 51295578.3 45100032.45 53761168.67 47408499.02 39139720.23 3718230.284 39694692.1 33099509.26 31826517.93 64600658.61 65156481.06 34968702.77 34894335.6 61448752.19 74481772.65 57586474.02 49339179.83 82475605.4 68008660.77 23619492.14 36634367.58 40555475.36 34161291.77 120255671.8 4881414.61 3880529.098 7626333.112 49104938.06 93495437.16 53046198.15 12142001.82 53471446.36 116227170.6 153004.2333 124096.4249 111770.6127 164677.4428 136028.0988 36883336.3 36547180.44 31565526 31920000.57 30485458.31
(4R,5S,9S,10R,12S,13S)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadecan-10-ol 14242534.06 13697971.94 16696029.35 16057422.84 2957271.963 3071702.204 2846466.578 2617488.97 22840827.57 17847881.62 2919972.249 2718424.733 2343343.486 2234911.13 27677373.64 24629922.44 48318386.38 45817002.33 24579567.66 21352432.14 2954193.269 2327093.373 4164252.189 3824797.071 17139660.99 17230342.57 2612635.522 2747564.749 27378305.67 23315562.27 130516077.1 119488637 4782449.695 4432779.61 3310354.156 3031854.789 5876889.195 6047134.858 10418321.12 6787063.892 5885092.07 5787450.026 5753521.498 6202605.276 5980442.881 8089855.205 7965368.679 7937532.61 7926344.811 8189849.726
L-Alanyl-3-{[(3-carbamoyl-2-oxiranyl)carbonyl]amino}-L-alanine 11776335.75 16054050.13 5307419.308 5527017.73 1129162.232 3788792.368 10477061.1 14511107.24 5824419.164 8504707.401 41809898.63 35298011.65 5426593.613 11108048.36 12176294.6 16459438.87 75962817.93 135909705.6 4167132.918 7773302.72 6189774.74 13598749.35 16876756.19 6500305.056 17001387.93 12259980.26 13525226.42 10318548.5 5602904.14 12843058.65 14405261.28 13683956.62 9028857.628 5178327.195 8669112.109 7925867.939 18505831.42 19093250.84 17490917.45 15699808.45 84834.34141 135595.9324 86420.63392 111575.0447 98163.20527 7427638.909 7653648.385 7316377.911 5746062.63 6293018.709
3-Hydroxy-2,4,5-pyridinetrimethanol 51192177.45 47339433.53 42630803.1 37823848.18 65296582.36 50517099.56 42405786.99 44527142.95 36139186.67 59129602.01 36974499.29 11053193.28 29116653.67 42501503.2 46724713.35 58667380.19 45195814.4 45005071.39 55235957.67 41312930.28 44310812.86 41515008.15 35645025.88 16118062.37 49386671.09 50569450.82 63226086.37 75839702.1 38209362.98 74406327.46 122363746.9 120997189.7 82265276.78 92817631.96 78743673.36 84573181.83 113554981.2 122818886.6 101888211.4 99244561.27 1443572.947 1320352.901 1644479.227 165026.2641 155622.6232 78802440.22 80976048.77 70142191.11 70826620.15 63661368.06
Bergenin 7612418.864 7210505.937 3866052.355 4087066.508 7423954.128 6627130.612 21882613.85 18427074.31 4829250.822 4448607.88 9881569.573 7179907.92 12164292.74 12228137.02 618425.8751 2178662.278 7039144.295 6932897.262 2842421.198 2685326.908 31635810.09 26645616.1 5375902.747 4193282.257 5271944.848 5350551.368 9234618.797 9330163.903 1721894.378 3974071.878 9014314.86 1775445.896 18572334.24 18285893.2 102436975.1 121944456.3 1649227.665 14582956.37 2199120.398 2470820.911 147877.5059 181565.4844 158143.3729 160293.2862 154824.9661 8550186.156 8729276.628 9500679.28 9467617.553 9342922.601
ecgonone methyl ester 5747596.163 9322901.329 8788075.448 8247807.311 8737724.549 7638072.183 8713133.306 7694656.571 15062705.59 13320436.55 7089113.108 6830805.812 7415371.372 7811645.961 6926078.995 5883907.87 19833622.71 23374325.07 8390939.783 7555168.401 11797117.34 10604102.32 11928398.76 10584583.93 17206683.81 17086642.15 10648173.83 11317036.22 19229020.99 15134744.05 128548005.4 110515521.2 78192120.85 67036854.02 99524737.16 99298435.49 81976467.03 81492133.65 77468460.39 70272978.29 1316937.859 1411868.387 1230731.245 1754151.55 1221604.211 13440400.67 14104820.37 15243532.32 14687716.44 13841493.59
Aminolevulinic acid 47165719.96 21497813.19 72841939.3 72004781.01 50164103.14 31125067.28 36759375.52 27925652.4 98033975.48 52473474.21 33731604.54 38841248.2 33960553.24 28205812.51 42941174.75 44382726.99 32160390.17 30095590.84 64473151.1 43583955.43 71494110 51354149.56 36140532.84 41906178.65 115401529.9 64278532.79 20142782.82 20731061.39 77567946.77 131170813.1 47630041.45 21293436.38 22842654.86 25584909.18 48746961.01 42453071.71 56650799.59 86747306.1 17994434.05 18880655.16 2728617.099 2066375.074 3445139.104 2444726.58 2782556.745 43269969.99 43804955.66 35918248.08 42595764.5 35227626.74
LU3453000 49028958.89 20747525.59 26644316.29 53818288.49 35737352.68 47517834.45 40569579.54 51903327.99 46529764.39 67306491.34 46780024.51 43955042.51 41156092.63 31815507.33 26215905.98 37818496.98 21953505.43 31732413.5 28869069.78 8558900.481 42218547.96 44644566.37 115893391.7 115838245.8 63951529.67 66850188.54 102842616.3 102360925.3 16429209.37 15516149.18 26135275.52 32219353.57 74405839.69 89803793.24 19334096.96 18609374.44 25188603.38 85193914.61 31544085.51 25505563.84 5900455.258 1861023.433 1538125.209 1848715.26 1849459.994 130001284.4 119219004.8 99552810.56 116071744.8 118998888.3
MFCD00066435 45980027.95 18005660.53 71092871.09 28930951.99 70261835.52 59273836.38 22127341.97 60639519.08 62895859.69 9809080.179 73523756.49 35160654.59 62234669.8 48576419.66 18559263.08 18736458.93 130669738.1 132344880.3 58628835.42 53532317.62 33522547.84 72507037.22 68282487.27 55724012.27 71814928.58 82076920.57 12999236.62 13006100.96 44570974.59 48288424.33 9926187.108 62743426.99 101548615.4 69672647.47 53262867.51 19113667.39 71434451.68 11496584.5 57094238.62 24955801.69 3052330.404 2996466.524 3491115.294 375426.2206 3176363.942 22572005.8 22211357.5 9330001.823 18953670.38 10068465.86
2-Dimethylamino-5,6-dimethyl-4-hydroxypyrimidine 16560533.28 15280225.72 66379071.08 34074675.77 20843282.06 20163126.03 45927923.86 22380584.68 8304696.916 1237756.522 27230493.63 20782394.12 19918582.01 33519126.1 33907438.92 19498600.88 27217437.18 23769468.81 12455290.78 18681088.97 59867772.1 64365023.4 993719.7107 527930.5804 4214013.34 4346576.182 25370375.31 30410103.27 128149871.9 121469081.8 81173211.22 12386161.13 37309036.25 47141162.44 9237182.807 2657511.692 44416438.09 35392965.76 27219984.88 8550543.741 130207.9311 131208.9588 171741.1079 128210.7634 157660.602 18470067.44 1363444.75 29027634.23 18528431.11 22016919.79
(8E)-10-Hydroxy-8-decenoic acid 37437406.04 27615303.07 32453415.77 27372553.39 56245840.9 45017940.35 25963642.54 26515970.16 33144712.6 35642093.41 68394957.73 62422753.16 46508795.35 33867107.83 16659164.58 15255352.71 34619630.78 35811017.05 34114198.95 33193255.8 41174446.25 33164149.2 39287420.37 32009417.96 46372389.76 41662874.95 37434867.43 37611138.92 50633021.96 37274465.06 128715298.9 95310689.14 102297747.3 99525972.74 86224589.16 91979275.1 121068793.8 113084116.5 56287547.07 56604351.58 640618.4402 783110.033 352077.8528 758597.5219 691510.98 28753090.7 26757517.99 28564785.19 30597153.89 32757854.33
N-glycoloyl-D-mannosaminolactone 4812178.293 4407165.476 9850994.317 9476446.882 7383912.033 6339013.009 7173147.92 8109116.047 12505585.69 8884194.577 8828966.875 7935089.675 7994330.872 8205914.119 10141600.23 6067047.123 5780930.318 4815237.948 9105818.514 9448422.395 7149579.27 7007242.264 5184204.32 5300582.198 11582709.22 11478861.1 5055088.903 5113739.97 15907653.09 13257972.71 66951089.59 63484677.11 26893688.91 26544007.99 45289762.85 41798488.56 22615898.23 21371772.53 141929919.9 132249891.2 44295.64742 26323.97103 38868.14014 27590.95164 29411.51565 8911683.251 8645710.673 9027928.899 8820999.206 9491717.134
(-)-Corey lactone 57005116.66 54880913.16 63965697.94 62032848.62 62064473.33 62035679.94 61252606.24 60505258.34 69284336.87 54817823.69 78890015.15 69585019.17 64098963.43 56807697.05 57850925.24 51554873.76 59710318.34 55515536.91 64552542.38 61777893.62 63151868.04 54471794.51 46738703.45 40882408 72243749.56 65184191.54 46411468.05 45379792.17 64099595.09 53640169.93 95159475.77 85368983.38 90154861.41 87758999.46 99750129.9 94715609.11 100602319.9 97315608.01 128251948.4 120338195.1 769874.2501 1391903.689 1824268.593 1478157.617 1572943.103 42549944.8 40917630.27 42698125.03 42419290.24 45910472.46
3-Amino-4,7-dihydroxy-8-methylcoumarin 52818961.55 48501596.46 65039528.26 64145362.25 53801287.07 47247211.27 59686150.28 54698196.79 62060603.97 57683643.44 47683264.05 44119561.89 57840805.55 52331810.64 58809482.02 53384679.81 51564104.31 48234573.05 70746701.88 65910010.81 60887460.28 54696454.57 50517904.95 43377886.29 69878242.25 70916751.8 39271555.99 37232315.43 65368464.17 56353393.08 120928981.3 117043296.7 106119155.1 102807429.4 97292828 94942054.34 89797294.06 84393854.11 123267641.9 120982505.9 51130.85686 59053.70814 58380.59103 52592.84056 59420.86162 40146827.91 40736738.19 41127152.1 39389027.91 39924474.83
Ergine 206922.5716 227621.5402 1798690.423 1820121.721 219215.9492 222838.2098 650670.8885 1554662.027 908865.5766 1842536.738 12075158.57 9521665.648 12511494.92 10475292.29 14996664.98 12272300 14375792.1 11883094.41 17529016.01 15005520.26 1269430.866 886902.6508 215714.2178 242359.9767 1502859.433 1188159.655 941216.7116 779573.512 1950205.669 1216470.771 100125844.3 86712784.72 110365941.2 98608472.81 64906087.89 61362349.62 139019574.6 123450756.7 81573549.88 70593591.24 29631.93291 30094.03193 36579.03013 27204.83756 29149.9096 5603214.993 5760751.232 6065246.597 5877045.95 5695306.354
Putrescine 34744307.8 8289936.901 134948272.1 31551183.39 11250236.11 20906745.62 70625861.98 69401536.86 64017449.51 36823347.97 56284444.51 57661809.35 22632102.51 56648579.86 94973705.9 25857913.26 39724363.61 16794049.02 57749648.25 16991835.55 35922483.69 68694886.39 42007249.9 91940865.51 52208709.45 26441198.82 39791983.75 43659990.49 11734757.01 24561929.48 41163424.9 46958987.47 21366672.6 30844147.22 72560749.17 71427209.83 33031661.51 65071025.79 23512584.78 36792265.58 4742987.168 52976773.35 25360420.13 20772802.26 22473247.3 44288805.17 37090213.18 25143113.31 10167055.35 29981456.26
5-Ethyl-4-hydroxy-3(2H)-furanone 20649600.73 19018418.56 6821384.36 7086737.188 37977230.27 33849298.97 6396104.982 7846799.909 7871187.954 6815329.84 27625045.81 24213977.88 8014410.297 6798584.454 3697424.825 3023364.401 43361555.17 39667134.65 6499450.721 5817379.422 10346464.48 8746111.156 35923061.59 30756902.99 12247172.63 10632753.97 45146759.09 43877844.74 13161067.73 10448847.65 33224120.23 31218186.77 124509986 116427522.9 27199046.43 24316787.86 87572418.9 81540987.04 21848858.18 21598123.91 917163.21 291317.8926 1361037.986 830079.1837 734332.9247 19100912.18 18883239.95 20812727.69 19434971.2 21255229.53
(R)-(+)-Kavain 51345089.96 47243669.75 28615561.66 26781606.14 23925133.27 21780411.69 16862641.51 14672856.27 13505363.18 12624195 12257170.54 11256667.6 29127924.14 27297328.74 18339421.53 16042300.86 9291074.181 8734729.808 7758049.3 6733742.891 21439362.52 18178861.67 38402049.65 30387734.91 12400286.91 11198933.48 19967648.89 21263639.93 118490783.7 102661688.4 120499211 113156569.5 10854114.98 9771682.543 71367964.2 66140941.14 21823860.36 19123698.8 11075339.27 9939515.663 96336.4654 83439.64614 92773.79611 76370.73305 74298.19811 14384484.39 14171131.07 14725728.08 15514004.34 15022666.63
ANISURIC ACID 25030271.92 19733154.09 32845035.24 31546398.55 29052194.23 28782537.05 44059404.79 40654416.09 32483656.15 30078684.92 28056334.45 24221466.03 42595449.07 39126292.92 30355021.81 24643745.67 35994980.86 34298851.4 26046869.7 23879514.93 43913297.59 38670224.7 26837959.18 23132087.13 31558302.78 30292669.44 31601498.6 30990162.92 40656610.83 35820555.14 89197297.91 83094097.7 123708511 105213390.6 103724691.6 104865935.1 90420810.7 89183637.54 76636831.77 74300500.45 32102.6555 32163.13981 71792.75188 31367.049 32776.44922 25465619.35 24393884.4 25158708.6 28405082.16 27176457.45
Diethyl malonate 25188309.72 26797488.11 39083833.18 39966155.69 27047224.18 22996012.67 29780957.17 25185994.95 42399744.23 35920712.95 22356903.08 18445812.17 30773050.75 26136824.52 29985601 26452897.64 37012967.9 36807783.71 31030788.99 29466067.47 33918951.99 29376313.25 37302137.3 29073761.44 43501327.37 44797055.47 26137969.78 23572333.02 43570381.68 43223883.85 94506473.7 65202153.43 80142504.56 79126676.98 47691036.04 33519250.24 122046640.8 70454587.7 99157376.47 102025039.8 519482.4441 544670.6907 636841.369 523717.8774 480437.6857 24781208 24223522.54 24687845.87 27045167.86 25823399.98
2,5-Dipropyl-4-methylthiazole 51902120.93 62376283.55 64642844.57 54321836.11 93902508.16 92366916.39 61082822.11 63862881.06 50963426.47 55514592.25 63742309.09 40492059.56 86367652.4 100527845.3 69106409.51 33673600.2 85189715.26 47625291.07 48757133.17 40152901.36 56881611.86 53710153.1 49919172 58624277.27 52626816.16 46906125.75 42935984.57 41723954.88 58736360.81 60530893.87 68936188.98 57753343.71 94950230.7 95366226.44 144989174.7 129430558.5 75541899.17 68234713.67 92843333.13 85472256.89 8236471.289 50426586.65 66711076.74 53611014.02 54443332.07 48205104.08 48634937.21 51368254.7 59979191.19 47021885.08
4-aminocatechol 23640239.17 19013062.91 41536402.1 42577113.58 986853.2242 2605969.198 24450535.27 23406575.75 35831983.68 29788616.99 4179187.048 4726227.32 29249097.93 26723341.87 26945472.92 28174295.69 23414762.23 21342816.3 32765867.35 29027282.51 25737423.32 22339544.2 20079259.18 19580035.94 43701081.91 41462618.19 2303243.992 2748516.617 49648237.41 37542781.87 74655130.95 58061993.66 1879494.292 2406499.538 119452690 114638435.8 66195953.66 56616327.94 72696756.28 69056388.42 190398.2994 236455.0453 209523.738 205910.833 200697.0733 17876675.15 17365078.18 16204077.28 19496056.32 17258347.18
(2Z,4Z,6Z)-2,4,6-Nonatrienal 13300887.18 12387383.33 29845722.63 27112151.57 27994749.11 24820437.03 19401737.76 18402443.02 18593093.23 15001359.88 8236334.209 9714379.895 26669368.88 22189197.64 19310324.18 16897815.46 8502321.555 6606530.782 16664066.34 17022246.83 24690343.24 22490668.57 16396471.46 14978056.48 27841346.68 28542700.25 12088456.76 10980868.71 20121169.49 17612692.91 34141345.3 27435085.25 50496072.64 46965761.98 123151818.2 123057977.9 27815902.15 25263230.89 45517933.73 44707168.82 941212.2017 805941.588 903379.9802 907572.7506 853255.3634 5747051.385 5844430.027 7067105.492 6531595.946 6826684.973
perlolyrine 24401390.1 22360453.08 28111259.79 28636894.46 19356747.39 13152363.89 14281660.39 11031503.24 13018078.2 11238591.5 10386301.64 28772961.66 19702015.12 18650054.12 22768811.17 18235240.72 25632731.27 24287047.03 9533639.923 7514729.21 10605920.18 27139526.58 25098044.65 21751152.1 27305587.44 23269113.83 11131256.79 10811666.18 20372906.74 18430291.51 1940486.826 27169407.32 47898898.38 6276619.525 68187661.66 106199515.8 13210398.43 8014109.939 7859331.399 48382920.52 66082.05716 110209.4312 70290.39859 84925.89983 74297.89029 9420192.706 9885633.891 12874788.58 10728662.37 12977861.55
N-Amidino-L-glutamate 64454000.17 64890479.58 47876055.55 48354113.66 66816045.63 66027962 73694540.17 76490235.74 84442497.03 84092790.26 59626011.08 55852602.34 63832891.2 70759549.27 55744240.65 63904435.15 60913586.02 59815529.2 74125594.49 73015616.56 59023027.8 60937022.88 90192328.11 80672310.5 64085461.33 64436601.83 70416626.42 68324048.05 68854557.59 67569010.66 62463487.81 98466387.37 112556743.7 119786405.8 93996746.58 83560974.4 104997425.2 103244143.3 101535013.5 103541068.3 1317417.509 326377.0618 467816.6169 269193.4016 358512.0479 83220137.38 85198768.54 83045490.74 76619815.36 79033445.37
(2E)-2-[2-(1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)ethyl]but-2-enedioic acid 16546383.72 12789641.01 8207217.15 8208462.062 37666581.29 34819844.73 16659757.2 13713877.97 9647526.078 7157699.818 46491705.74 40846849.61 22657720.66 21098362.41 2347074.433 1996299.6 67630364.58 81481168.38 8009433.404 7045330.517 10199757.18 8687201.679 10801353.55 10094905.17 22745653.42 23511260.06 11803688.54 13626124.44 17284071.47 13779327.46 118650262.4 116763014.6 20467069.42 14209078.89 28490536.33 19745937.17 13146956.73 16422965.06 4509744.268 4198825.36 68703.63934 69972.2536 60455.53656 55369.82683 76408.37404 9301286.976 9804947.461 9616815.792 10142760.68 8605356.998
gamma-Glutamyl-S-allylcysteine 250732.7448 6953387.034 12151137.08 10244159.93 7640320.183 7793389.906 8526235.752 8212781.884 11725015.8 8817435.286 19286110.28 13688240.65 17049588.68 13373579.76 18554195.33 21762254.64 15640955.8 16932909.88 17374595.19 13799580.78 8203843.686 7176215.35 8361098.203 6690242.685 9233327.892 8594390.588 6440158.612 6380451.802 16108133.95 15364965.46 77175935.5 119870458.2 57863935.19 90093101.34 28997698.98 26476795.17 103858473.5 79501600.39 34400814.94 37615617.24 142047.4901 114499.7828 125044.7017 109975.8766 109982.1502 14362916.01 13281463.11 12775767.31 12426978.84 14922782.93
4-Ethoxy-m-anisaldehyde 35405222.82 33929940.97 35968394.69 35764096.63 36443149.93 32867581.94 32956245.72 33773838.68 70599447.61 68848276.78 32298881.7 26960778.96 30332080.45 27445384.46 55095392.39 51403967.78 44960540.7 41603385.67 41096220.51 40101863.13 30568524.63 27176946 48364046.05 42163896.82 73485390.57 69684276.88 37379245.8 36873820.06 46111252.49 39129010.89 93986884.32 89627707.85 121090429.3 114122909.6 128135073.6 118598992.4 92074818.97 86853141.66 65179389.2 60231074.52 41086.47394 38588.30458 49387.09109 694868.5706 693874.9583 28028604.98 27680465.57 28536514.7 28319445.89 29069866.25
Cromakalim 77495295.89 76114451.57 93576403.17 14794102.81 84387465.82 73280102.17 66360634.62 52727585.31 50869317.23 55860018.82 57092924.58 54276823.66 55121484.58 55646389.09 51043836.74 16135954.58 52582319.03 52975159.64 50638944.32 52705808.38 54734440.75 79010205.61 105397269.4 65589843.66 70638219.16 70196386.95 97097579.29 85267945.23 86059590.47 71850408.55 18884940.88 31669792.42 46771045.51 48728870.31 38556500.24 34593248.44 38845756.95 35007904.6 25238097.89 27099243.32 35025095.88 42322508.51 46477974.93 40542624.52 35320000.63 54769028.04 49287618.05 66056328.13 53984697.1 73386918.13
(5S)-3,5-Dihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one 43695950.58 39277097.45 62710875.17 60010250.91 41862460.03 38528779.26 51850422.13 51695380.44 66748256.71 55020629.59 21376314.88 18551377.6 52352203.48 46280854.62 34953874.39 31405291.44 36245366.08 34754400.81 62959556.43 57053259.56 45781498.97 40500300.39 57236466.18 51430258.54 75906294.94 74487083.08 35257516.35 34583270.43 63368832.1 55402380.42 103347375.4 105244662.6 121174039.3 117106841.4 94812115.45 90359164.53 63712591.67 61662835.76 78078013.07 73016487.05 37410.66904 187915.5028 209500.7043 196630.2356 177394.5965 32538582.37 31433162.69 31685457.72 34260367.83 33724081.36
5,8,12-Trihydroxy-2-oxododecanoic acid 50197796.55 49356141.64 37427657.14 39831569.35 36844688.33 29550511.53 55504538.92 53452156.25 44055110.34 39379920.41 37955016.03 32691989.57 54678612.87 48501603.94 14893029.02 20089247.37 118257420 117485846.8 46600027.69 45930191.17 56268336.19 50784762.64 17599266.58 17144008.19 82271267.82 87245715.17 13085387.78 17712510.87 13602630.89 16349653.7 56741442.48 60015147.47 31946576.72 26443717.47 44871123.22 38859045.11 23798618.72 20413683.92 50313465.92 46020252.07 974995.9851 1006175.599 953038.7773 1020105.687 999435.0314 18772851.81 20933229.8 20038617.47 19235383.97 15833539.36
amtolmetin guacil 13892989.5 12047231.69 41000463.85 28309747.44 18366881.12 15664403.87 19604799.08 15827736.19 28884577.21 20774073.83 17406963.24 17167732.04 16576244.1 13018577.08 28325718.27 25760562.07 18663329.39 16618367.28 18627053.48 16544348.29 21074797.08 17541265.15 15309594.61 12544886.11 25082547.38 27405951.51 12743381.75 13721460.8 30873691.98 25289781.2 109820928.6 114729781.7 89385277.26 74324061.5 94661594.36 106945996.2 102637326.5 94558401.94 108810579.5 95506007 98047.85178 319025.9353 183873.3245 320347.1882 306749.6494 13154938.85 12864932.94 11314473.17 11563672.32 11548326.12
Istamycin C1 15745067.7 13556960.14 16506161.89 16671823.38 9976035.508 8607446.617 14012338.15 11857073.43 11894489.8 11678924.27 9744150.587 8000611.112 10904342.16 9201813.372 13205428.55 9594627.555 14497887.86 12648496.67 11393366.51 9771921.471 17020579.32 13712508.76 13706270.31 11583764.81 16013453.85 15757082.4 8457671.197 8177024.906 41903274.47 36667777.62 123881822 119451276.3 45095957.64 42240103.5 105630734 108426109 46888311.08 41779395.55 66410146.07 60910917.52 4000484.334 4158845.199 3766929.82 3966886.541 3511091.557 14778882.3 14714927.71 13403584.51 14169791.79 13252211.08
2,6-Dideoxy-3-C-methyl-beta-L-ribo-hexopyranose 30290345.75 31333528.8 45166568.81 47216783.1 30258622.72 23361110.09 35748381.03 30665226.03 47000995.7 33203959.29 25262338.72 18527548.16 38682894.15 31433535.72 36564064.71 31845940.36 31536263.75 28568125.53 33948565.1 27257634.64 44152220.95 32951001.73 25202145.74 22034925.57 44436854.97 44572212.97 26626235.61 22331294 38705969.97 33874752.4 53975608.79 59413060.88 66264307.2 52996678.67 89738893.61 75645641.43 119127062.9 59043919.48 85885919.45 83539255.42 569958.5505 524168.2857 761752.5099 624561.9051 587675.6411 25869143.38 26180075.25 29295030.76 27867777.79 28504009.23
Hydroxytyrosol 24760525.72 24676425.66 42743039.77 39925104.68 24269889.91 23641874.75 29686163.34 28287885.99 48796881.72 46638420.33 38641642.19 36430147.48 30573785.31 28040854.68 28952409.04 28857465.16 28978480.33 28405321.7 40708949.19 39073648.71 37079833.08 33812872.78 26433635.16 23764380.98 49465046.26 50319796.52 20207652.95 20194184.15 47875500.84 39434303.03 94955905.68 85728239.88 113446314.1 103721113.6 90061633.52 85359446.28 90154351.82 84127703.41 121910887.6 111091916.8 916940.3586 733765.4895 1013564.289 971622.8419 943455.8462 27449576.7 26858835.31 28738160.58 27686120.5 29762990.66
L-(-)-Threonine 44245112.89 45404711.68 98259370.76 97821899.3 36731226.15 29959848.05 46222182.23 41979979.17 46426423.34 50535205.8 51330012.28 51104504.68 43585056.34 41087244.7 120621732.3 108095273.8 39048812.08 43303864.11 43950339.29 36179373.7 44846805.79 52718463.24 49764868.61 45745453.27 62454484.93 60474165.7 34634628.58 32317255.24 97096759.88 86159960.22 36516431.96 76583401.97 47634564.97 52925027.49 42237782.24 51570284.81 66079707.3 53696047.73 45205090.97 41159992.28 1636657.444 2501232.699 1552310.08 2608313.259 2722160.747 90880678.46 92673191.21 83218868.22 93589942.79 78012402.69
2-sec-Butyl-3-methoxypyrazine 23361005.07 13018203.38 13396794.59 12585244.36 19675739.14 29819318.96 17417705.15 22652810.68 57840795.41 54879020.42 14883028.29 14976289.33 15790772.36 14447171.01 15783254.87 22837575.79 15669775.88 15877271.94 58467406.47 38630518.7 22227364.28 20408607.56 27617294.91 24752158.43 45272427.34 45006529.68 21555433.27 24913116.45 14159406.42 12579783.34 21683165.63 16673374.99 78580362.1 71325576.96 73230161.63 69239314.69 38928721.02 31851020.08 110634405.2 106714306.2 75103.04073 84191.55517 80816.87088 80952.56301 552633.6601 11624649.12 11291703.62 12033617.18 11946988.31 12774751.62
6-(1-Hydroxyethyl)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]hept-3-en-5-one 10805457.68 9877879.231 2950841.183 2996527.752 20258762.6 18401672.85 4552727.14 4044651.66 4789271.463 4461344.52 14075981.65 12808614.48 3950741.917 3667296.03 1950055.384 1715056.874 22120826.87 20059308.39 3594691.267 3369389.808 4886331.197 4280523.086 20587387.79 18219971.52 7448123.656 7494390.385 26330066.18 26178841.42 5281501.613 4802180.147 22098514 20984718.91 115889129.8 109981602.1 15169413.81 14961033.28 75076679.58 67407478.34 11097941.45 11634954.18 30166.78654 30419.65367 184208.5876 30686.41197 178969.1125 10878963.1 10825699.08 10976671.94 10923915.26 11079015.19
(2S,8R)-2-Amino-8-hydroxydecanoic acid 12564410.46 10425772.97 29980755.96 29368689.41 15531760.77 13802045.97 12109044.22 10844314.29 18055842.17 15669784.06 16859959.42 14728582.28 13036661.98 11108805.55 23492156.4 20248366.49 19436846.52 17800118.64 15426013.89 13472989.42 13921984.96 11298427.26 15784663.5 12862869.21 21549915.97 21339771.06 14003205.81 13883213.8 35931619.27 29843640.18 1116923.561 1658394.705 116651599.7 103721435.4 1716997.197 1699373.004 67868834.59 60632033.35 1728380.538 1377676.834 87087.07169 76619.91316 83845.4134 296518.4264 71500.30538 12589540.42 12425441.53 12434564.82 13052454.46 12730803.58
Succinic anhydride 33652838.79 26000973.79 18720830.3 14192772.26 91724866.5 114194282.4 21771811.06 12317464.96 32507938.7 33315364.54 34159201.48 49448934.16 14559049.3 20602272 15450111.88 18188545.83 37278095.52 40193055.62 22204931 19178092.3 24564339.7 22221244.87 32253227.99 91926288.91 21941570.43 23317791.82 26883378.22 24420326.64 25299620.19 22091455.17 15455620.69 23388237.81 10971501.75 16038193.2 12251075.44 12431955.11 20976938.24 22123213.79 3669120.723 2748220.887 405550.9683 3377926.612 3841104.09 3626812.141 721101.4062 33098986.22 49580329.98 63915894.42 37261531.57 31069469.91
1-(3-Amino-3-carboxypropyl)-5-oxoproline 48240552.61 43998818.32 79425928.16 80577289.26 42271721.95 35178286.28 47001447.8 50459527.59 62942525.1 56856857.16 49741404.51 46419826.32 52339962.7 55262308.2 66105830.04 63520416.85 23417595.72 23411699.93 58218424 55705446.16 72491847.67 54382293.63 65631269.69 60337044.51 71320135.4 86182233.04 30354267.68 30807064.33 66478781.51 72187633.65 107189465.1 118202525.7 94527621.36 96584174.63 78083553.1 77150647.42 95198643.84 103644585.2 83165868.28 94331643.87 187989.4977 165682.5704 250719.1064 181151.6749 146237.8955 57474980.94 58438754.43 54494848.73 64780026.19 52840538.61
4-Amino-4-deoxypentopyranose 28875447.49 32304683.77 61083775.59 41923265.76 36056751.53 38339656.04 41594864.95 47881781.28 65985370.88 71115264.41 36069034.41 46839961.66 37133857.89 32901865.76 41956948.5 27367255.26 22993471.54 24417611.55 39611901.05 53078370.69 51527457.2 61191206.1 64304270.51 58449410.89 95980488.55 64986290.09 35385980.24 33385723.23 35000921.19 106822137 101298393 101255807.2 56012570.68 45952406.58 75597744.29 60637054.52 76399197.44 87237200.82 103381495.1 73745074.17 346116.5489 2338829.18 2155762.769 2036540.638 328193.9679 39258856.91 38731009.61 35699842.96 37381351.19 36118381.49
DLK 14707541.73 13622059.96 34110967.63 32372588.3 18690308.48 16102858.11 18768432.28 17934613.23 25757677.32 17480247.3 13596435.16 10871632.08 23485209.82 19725639.6 17385084.2 15303911.98 12275653.48 11791871.95 18138035.27 15808432.23 34813627.54 25004977.24 17908934.44 15265175.03 34470880.93 32297053.81 13102550.16 13501149.23 33120864.74 24436938.41 100314815 57903487.78 45169021.51 26597970.08 122103398.5 115880151.7 28918346.6 32388727.69 54989311.72 42086144.07 145853.2432 149011.9999 181785.2487 130034.4294 137479.7883 21345431.1 21155074.88 22332159.81 21412546.44 22571813.22
N-Acetyl-ala-ala-ala-methylester 64670635.34 51010930.55 50898082.3 75764778.74 57861026.08 77361651.91 40288027.73 42830879.52 80331073.3 40608476.92 75719124.58 58409595.23 66412761.91 66579989.91 85321912.4 68178238.86 38230768.26 57362311.85 84148750.18 62627230.74 68390612.67 59700379.45 50776167.69 46960993.54 63094795.59 69777502.43 41359562.78 43895357.35 43769438.2 54497576.19 109920044.9 74965053.33 56977633.5 44011598.06 103667795.5 87828038.05 52278084.64 47558821.01 113181546.3 71565494.91 154493.5726 166853.3776 180025.6648 161107.5137 157203.6503 35206931.11 37938940.08 32864879.76 33361923.16 27266644.48
Benzoxazolone 29203216.32 26830677.08 16676638.28 15385974.4 64340588.72 20569468.91 136511251.1 98592484.78 90262306.94 71028309.21 44104342 46548992.4 33478396.21 61699101.7 54597331.12 4502342.455 57042522.73 23166247.01 118431131.9 5778060.866 19938165.52 41484068.05 38593170.98 31132310.69 11548484.1 11371365.14 39418216.19 15315518.19 16140154.94 14800307.25 17190993.51 17817427.99 32365173.21 29920192.53 30551349.33 28661071.01 16166358.91 44109112.17 34760714.82 40151671.4 100709.1355 122819.2234 174680.6601 63406.4035 350019.543 26179482.66 14515172.76 21300203.24 24180406.94 37302233.02
Bucillamine 11387485.89 10995678.02 36050761.78 30846737.31 24255129.22 21608504.61 22230241.07 19000914.8 28818678.43 25795597.51 25304630.3 22886094.76 24474706.16 21618205.1 24010628.96 22001142.23 18406965.78 16388442.59 22777127.92 20229170.11 31509928.59 25238094.19 11675647.45 10129802.91 29972622.66 30203534.02 14755702.21 15861143.58 34991639.35 31875121.31 100922839.7 98001174.68 76171844.58 69853337.8 114853926.6 110675805.9 71369974.05 61119952.19 74094517.73 67198826.94 50651.50069 67022.9237 60623.80669 67403.85294 69835.51331 13997546.22 13650044.9 14569407.71 14384935.59 15228565.55
2,5-Dimethyl-2,5-hexandiol 29458029.9 34611890.18 30283357.16 42191355.54 26355576.8 51080173.52 26288506.34 30838033.48 27024034.69 39772014.21 9103924.756 13392393.58 8391431.574 10198917.32 7895864.421 17059774.23 7233057.543 25484541.54 8286501.722 38365900.42 31672363.57 28770581.22 29938236.88 40979502.05 30334002.08 52355018.07 34670710.18 52498135.04 37009387.51 59281921.43 7545470.101 11264948.89 8299838.191 29355318.08 6602302.832 16681025.49 10205059.74 22417440.84 6087564.495 26586964.99 24419613.83 48411974.86 22504503.15 23253012.94 22005975.3 98103410.56 98044084.23 107728180.7 104942910.7 106257783.4
D-Raffinose 31176476.76 32446606.21 29907680.33 23263436.6 36824198.47 30136513.32 28269394.09 29048493.68 43295609.75 35639307.32 20294036.54 22333875.79 27423858.23 30491202.74 26783044.02 24204417.59 23109271.22 23928924.04 30905824.58 30300148.13 38084290.75 40537081.6 25546828.39 31933411 60678722.93 57307764.36 24362461.73 23448625.02 8252682.504 8719458.066 51416846.76 64674760.41 46151371.29 45611949.6 75729379.17 67928736.49 89441399.76 69826939.82 104625428.2 121209231 108564.8239 78593.18973 95976.11577 117836.2071 80606.98627 35836655.6 32044235.29 37585275.07 31514891.35 44789226.76
Hexylamine 20116092.69 25213238.57 25342725.72 22400078.18 25430238.7 25185072.66 87751970.4 76595036.15 25058159.87 21117986.52 32371278 31032312.87 24671046.3 29200236.01 52564905.24 48397676.55 38428581.46 33626414.8 32517233.15 28371880.92 38814911.19 32546930.62 35804683.19 29657035.8 21116847.02 21281450.85 15311615.62 14610061.77 30633537.43 27114794.88 21157303.61 20097498.45 26730683.6 26149591.9 18025760.18 18894119.41 20904971.38 22587449.9 16658343.54 15895519.72 194600.2856 320832.0283 168089.4359 74327.67523 66152.43649 106973652.2 108331918.9 104218703.8 112752548.6 101495294.1
Tetramethylpyrazine 21362313.01 19538386.27 15036607.8 13996312.51 49953254.89 46976611.46 30830849.37 23436341.05 48646439.64 55171019.73 20271955.36 22172341.33 22322829.15 23255424.43 26229598.1 24145156.95 20686064.03 17128718.49 62577278.22 54062279.16 20205748.24 20496906.7 27130386.13 24319944.7 42224614.56 43571390.89 36519606.44 37537269.07 15913047.4 14686025.67 10710717.39 11463734.14 113147999 108327239.4 39497208.99 38603757.65 18050655.08 17396153.42 95983738.42 82272835.84 135979.0063 75008.35194 86712.35185 79458.48341 74527.26959 11122421.22 10997602.7 12197254.95 12718509.75 12331597.06
Salicylaldoxime 38321109.54 30714356.63 3722495.016 35926959.26 7432016.397 18432025.08 17826122.88 17192213.59 18823911.02 20181738.21 33691906.51 36204932.38 30842738.84 28969562.76 10858295.48 31528417.07 26071107.9 30978406.84 24162529.27 21515231.36 11075167.62 16680344.29 39350396.56 29119554.24 47150674.7 40862388.92 14663428.74 17549490.5 3552274.218 9453358.774 50711817.59 17292973.3 48392038.51 53795097.92 2749323.3 4353690.523 67384387.43 82751245.1 15103352.77 15683836.95 50881.72829 780630.1584 431308.4346 82243.93941 541303.5287 25527539.01 26552778.3 27249256.71 25343561.54 24818460.78
1-(4,6-Dimethoxy-1,3,5-triazin-2-yl)-8-methyl-1,2,3,4-tetrahydroquinoline 26063481.07 27486517.66 20273412.11 23055329.07 35997907.34 32854616.04 27545738.27 28982368.6 31107323.61 27401763.33 32490577.56 27801324.25 18806323.95 18894093.28 24157078.66 19871182.9 36728917.8 35022468.81 36711279.25 32234386.42 21174055.85 21615321.93 29552950.47 28062051.48 23231026.93 24463705.07 24957107.06 23345104.5 33506440.96 22523227.03 99286593.44 110815530.9 53982038.82 40689376.23 76194430.78 85228036.7 36539538.03 24839911.97 69497486.39 60198115.18 329637.512 392478.9021 239189.1299 515007.6822 365514.7193 17193321.36 17542102.34 18767829.42 18939915.14 18025111.2
N-Methylglutamine 12629972.29 12665262.96 14170891.02 13001201.55 9631571.825 8517135.917 19442171.38 20109430 27408213.96 23490875.17 10505009.06 10613708.76 12227903.18 25416564.92 17504298.81 16331834.19 11207810.99 11632197.62 18492309.65 17261545.29 26718726.06 12917597.66 15107509.28 12713365 34111474.81 33178105.63 8026290.519 8304831.677 13449847.89 11874454.7 104056463.8 91319765.3 76449848.26 76276314.9 117129355 94043918.44 105720335.5 114982272.4 123850966.4 58144840.07 733297.801 119810.1666 1020734.722 582039.6026 645589.5493 29882456.32 28397798.08 27075837.75 37834259.01 28343507.33
Indole-3-acryloylglycine 23382836.45 21028492.35 45053270.51 42689341.01 16940291.35 21179226.2 39404952.82 19389374.01 46929817.66 48071690.61 8433249.111 34009232.15 30429609.58 18835431.39 34828009.66 30390987.75 22596534.67 24521641.57 24531265.11 13691718.92 40972090.2 29050804.1 32085084.75 26243268.49 45999525.09 48392793.33 30209026.08 27730552.71 36944342.84 31550557.75 65241151.34 64676941.89 26447524.24 24356964.41 98362305.12 81307769.41 116313228 110940070.7 63926780.47 61247132.5 115255.8951 79668.02135 140753.0634 86721.40822 82603.83172 33041199.43 34517967.57 32198066.44 32721708.34 29514873.36
NS1800000 8304541.345 9120957.352 7355615.141 12903788.04 46325109.37 48670238.67 5905689.083 5808019.685 17068232.1 7091390.961 59911613.93 60208303 11511629.17 7565451.849 22515419.43 18032255.76 23272181.43 18113703.61 9357984.731 5632686.361 1772751.366 742571.9531 5350161.38 3953434.834 6040663.88 9776295.957 21333744.72 22932390.52 14944679.51 9692870.082 28446528 23218462.21 129525373.4 117769983.9 19184443.79 21962645.7 37179635.96 40505940.33 27001118.67 28823824.06 1035779.585 122502.361 1774860.686 633548.2929 873896.9515 4086746.633 6909051.163 5023588.152 2868490.808 4913208.448
2575137 64876257.09 60426051.9 26573672.09 23851649.47 17577301.83 14900787.3 19528384.3 21427588.39 40243154.93 115801846.4 13145899.66 15102148.76 21098307.69 18155903.3 26798646.29 22562218.37 31444273.46 25459011.28 25502787.73 21893007.26 26761970.02 17065373.95 23222243.19 66898669.02 17376041.97 26271068.73 20205068.99 16660840.06 32090041.79 26426075.4 50594361.98 67870489.73 46774003.24 36383198.18 75729792.85 74442426.82 76146091.03 56561595.09 75258321.25 72254595.72 410497.1159 285006.1801 1059480.222 152218.7728 230823.8226 15943470.24 15370015.35 16763864.58 14630847.54 17872393.98
2-(1-Carboxyethyl)-5-methylcyclopentanecarboxylic acid 17601701.34 16831873.81 34471598.9 30420223.11 24130552.1 20055551.58 32489061.63 19808074.47 20461397.39 18927430.07 23586961 20582167.79 16872656.49 13137266.02 38122727.7 36207816.76 30855012.29 25823836.62 25776648.12 30858088.29 17720997.24 15326433.48 13936661.72 10974908.51 15520529.69 23559481.58 17807918.21 18658300.04 65881820.74 59311628.48 100624588.7 96367049.26 89855910.8 86618991.68 106466642.7 102507383.3 79308859.6 62537476.33 41777149.16 40350781.18 5160139.77 5980663.744 5284129.992 4704810.281 5409377.367 11979416.48 12940681.71 15309027.47 13396858.4 13521171.96
3683 70769898.75 64393907.16 61460435.37 65028417.36 56834717.6 53576592 78132153.85 66926881.18 102871517.5 63619796.56 43215680.02 42342383.97 72142901.51 59226832.65 45870500.77 35957058.04 40331544.92 29832179.57 21785451.66 73226290.57 82058980.78 44531739.46 81660261.91 67658184.02 62670248.1 60049158.48 60950476.98 53503978.71 55944150.91 40475228.79 26306475.42 29847991.21 91800547.44 58655532.06 48194652.22 13052807.01 13620943.69 17138260.78 28390329.62 30430192.92 38617251.13 41475630.43 30870439.62 45525491.73 43116921.9 42096595.35 41396621.46 34633817.32 51076975.09 36282370.42
Nitrosoguvacoline 84583691.44 74169073.3 49871675.89 45626168.38 61436614.23 55106111.35 50694949.75 47000174.5 119777886 103005787 65115285.54 58601362.41 17619562.79 16382583.62 25643732.09 24933748.69 76781101.72 73400771.64 18627134.44 19964668.94 60496492.75 52873962.91 99109255.13 85870482.22 36972428.61 35498195.16 31185483.76 33262252.72 62446736.2 57702717.44 79507671.16 76715398.69 80084122.37 74283504.41 72180435.36 66167099.46 67289499.15 60152443.33 79893951.91 76012927.31 1804680.549 1191069 4418350.237 1549017.961 2293555.684 22665829.14 22168215.52 22179619.17 22253618.12 23164329.19
4-Methoxycinnamaldehyde 67999074.44 54281922.03 26161733.05 26971153.49 35229693.03 33007537.48 78858164.94 74801093.35 29792178.89 23726792.19 8769939.447 7158855.534 45478171.25 41986089.95 18400574.65 16325967.73 43776696.2 41120454.44 23168095.25 19207433.61 75736855.36 64687758.9 41286642.98 34551890.52 36947213.7 35001888.89 28072290.6 27914582.33 18019328.62 15532971.79 107370589.8 3175496.013 77380795.93 97741408.31 28783735.42 30232773.62 25853126.39 24908399.6 5013388.391 3030829.711 282153.2555 293100.9291 389795.6228 302744.5398 314769.1528 1485464.789 1718060.174 1615098.273 1668738.518 1166642.379
4-Butyloxazole 12917331.1 11807945.32 22673263.41 22586139.01 10138903.91 9272138.991 16067865.2 15488046.79 24029467.66 20127362.37 10482722.93 9208589.46 15158760.57 14265637.14 20914311.29 18492275.87 18318008.56 18062479.71 13882561.38 13087612.62 23280253.67 19747576.99 16242667.6 14299807.61 23717822.3 23045537.97 7311321.947 7016281.406 27327622.53 21718517.36 102066110.5 95245961.6 32538485.68 32293575.59 95319499.14 91669076.7 93968093.26 84495806.8 94591239.78 103089002.9 197476.3716 137222.6301 195587.6239 225782.6652 210505.0894 14058312.39 14067591.44 14022173.94 13568960.23 13976585.53
Portulacaxanthin III 28249189.95 27674611.38 77243082.68 63753850.74 49490220.54 47114921.04 55799155.52 53582285.42 37718817.57 60835579.54 52387736.98 52280382.05 38378795.93 61074169.2 46474587.99 44910725.28 48973248.82 48760609.65 46480824.99 37900112.13 66476484.58 63224089.63 1151963.724 1270877.229 67131276.29 65454208.4 44851035.58 43397013.04 103658122.4 92595275.24 98779666.6 106273990.1 53814170.35 70549350.13 101483286.9 103591422.2 65252456.74 59236108.66 35597155.46 68115210.73 39874.27419 41780.73054 45502.2129 40783.38006 41908.52859 31590617.45 32082198.87 32553426.96 34031265.42 31563199.43
Indole-3-lactic acid 18857188.44 18354124.54 41448694.67 40046155.59 28098652.63 26252626.73 28112312 26689554.63 31062178.46 28284754.45 27635834.92 27005456.77 39999685.66 34353014.43 50812725.58 48634708.77 26465556.59 27447768.52 34445392.93 33530087.84 30620461.84 26515018.36 21271395.87 19535814.29 33110303.51 31843598.48 26773915.36 25981063.43 49664354.81 43570162.59 101949117.7 104101305.1 107729171.3 101757170 92471859.9 83658883.15 78496744.44 73047867.5 96311202.39 94873451.4 61964.17467 119484.1759 74884.16132 104128.7096 115823.903 22633571.03 22594743.95 23374506.84 23604401.6 23319830.42
4-Hydroxy-3-nitrosobenzamide 3257176.22 2809655.451 3130161.363 3286005.818 1334117.861 1326827.784 9910171.665 9045057.029 1959928.29 1606587.873 3295726.2 2804574.879 4789800.428 5932380.403 4658482.687 5617102.794 1323402.007 1232996.736 1008148.994 855155.1353 8519817.117 11008706.59 6259829.432 5073405.984 2885699.85 2966739.541 2297043.361 1784366.228 10156457.93 6297409.654 4393098.918 2814538.951 12067892.27 7793777.266 10588992.01 10290004.3 68838218.2 103139591.8 4062542.347 4649189.871 104505.8907 48496.00967 66008.1894 45406.83997 45629.8613 9146428.507 10582499.5 11521567.97 8635657.213 8612610.2
(2Z)-2-Nonenoic acid 31597671.9 25495366.61 45587834.95 44509718.48 67614616.59 61150809.7 49902207.17 49234890.73 35246058.35 33331735.72 49185273.48 41320017.93 64339120.19 57349874.09 53407980.84 47832128.06 38945953.91 40283186.41 30825424.96 30488132.09 48467024.17 42777002.08 33467938.98 28878250.64 44664468.34 45237884.15 41812612.91 43631342.76 41650866.68 35997572.94 70328224.41 67302898.06 93936925.93 86507120.41 108047586.6 99965838.16 60863261.39 56033155.78 58764752.53 57919011.72 1842765.874 950936.4484 1134570.447 1759294.018 349056.4959 22377235.26 21771790.61 25451210.81 26391113.77 26310776.27
MFCD00065806 8367871.922 7285524.111 2914272.965 2259870.108 33458277.94 31523403.75 8727058.822 7502853.841 3925212.102 3967199.32 17659337.06 14284226.16 13013860.87 11845556.54 539426.1304 374245.6594 103623297.6 90673092.96 2598942.981 2019025.736 6624920.007 6462234.149 3442068.51 2551215.203 13982160.63 12911735.04 5268776.93 4940575.262 705157.2206 774697.1879 7581192.009 7958519.554 957314.8446 773367.0192 2990473.653 2736917.318 825195.7289 601654.9708 2382636.397 1864400.462 120098.0792 126600.3839 119811.7629 127655.4366 101324.9064 4810497.324 4522843.406 5166504.998 5107422.143 5681584.535
4-Oxononanal 7353230.346 6211179.931 31382867.68 28378020.63 85249428.43 72771087.66 7097086.542 9039916.618 8447858.469 9133949.872 96446741.87 19334285.47 47971706.79 41543776.25 28545256.84 6286552.609 46466452.08 37467850.12 6663494.821 8988209.313 34712621.04 31845146.63 4056049.758 3333817.296 5915426.982 21306885.44 17121134.45 8425786.664 5239565.177 4422587.187 10421161.34 15337204.4 18785614.94 16539512.67 43831875.62 45356381.78 11830914.91 11075315.61 17234026.5 17240046.49 627192.4388 766607.5364 694454.3608 758550.1766 744230.2662 6788861.443 7012792.884 8024764.986 7172306.677 7491427.745
Glutaric acid 27501197.49 25084606.92 33549056.34 85220043.41 74328110.85 68437302.49 69447161.19 69830031.73 35372881.96 69670714.6 81027390.4 71056114.2 80805738.2 71130477.31 54574089.77 54315982.3 34147875.18 30443631.12 36282843.16 33819258.57 77607261.06 63034756.78 52920242.85 47097684.86 75016857.58 72842955.21 74189972.67 33818824.71 37611382.36 71169145.43 13786963.06 17168525.81 53867856.28 55212826.05 24761485.2 53231647.64 15983153.22 28153320.38 11588457.36 12199157.18 1059357.667 1319413.99 6544517.187 2033056.101 3263647.319 47374132.56 33920186.94 53685000.62 60306050.64 67585294.01
(2S)-2-Acetamido-4-aminobutanoic acid 17068723.41 15103173.93 29426928.41 28003799.31 22201794.83 19658597.81 15872092.16 14993512.36 20346289.55 16130110.55 19141656.35 17631506.83 17199420.59 15736696.62 17925787.08 15792672.01 14272703.66 14379605.65 15145427.14 12877431.68 20776888.59 17857950.73 18544157.78 15355129.08 22443801.77 22697451.14 17386565.43 18291534.86 32299664.95 26000321.43 88236788.27 81670499.14 54458077.95 51092379.34 56477839.04 64227929.91 104589719 97718385.11 80912654.53 80315424.88 293993.8362 313302.2812 341421.6965 297892.8547 317334.0295 14371188.72 14179677.05 14992745.6 14592568.96 15333274.92
Imidazoleacetic acid 36907062.32 31591624.97 58225589.53 53028133.99 37541967.3 27003954.57 38254907.68 36668775.31 37072726.85 34752168.73 27814566.48 23595096.91 44553987.7 39229900.4 34111518.84 34615916.56 29520210.99 30229103.35 30834612.15 31695565.06 50644361.18 43555195.34 49808461.78 44187947.16 41935550.11 40056908.14 30523405.29 28036079.96 46669475.14 46149782.35 80115180.75 83126676.58 71806780.24 77024866.63 101154496.1 97514707.18 91806204.9 81646659.7 59573259 63933086.65 56693.86248 60432.73136 592641.1953 271629.3873 57080.92976 35818306.66 34088361.24 35865639.23 34851610.41 39327057.95
zingerone 61095178.62 53911878.64 12465564.73 10902565.05 7137230.772 5545040.675 8094268.487 4683067.103 49575471.94 12762894.48 49770316.25 13416825.59 17762609.54 10233691.24 84827040.75 72362501.61 33176982.74 29419998.32 61180574.39 55054667.8 11607419.27 120720973.6 87694724.72 75555259.79 11048924 11707044.95 10648875.72 17718148.78 19328573.36 69524946.4 108507822.8 86734319.56 16630418.62 23571188.77 21337203.46 20277054.5 46810762.45 33014848.14 5857909.948 25375231.29 474239.6892 890584.1307 256394.1911 546141.9626 388300.6408 6299875.937 10494644.74 18970676.4 16288534.93 14438850.45
ISOXYL 645825.2787 775578.8843 2350461.121 3646106.28 14057606.74 12582497.31 4953073.033 4324492.618 9944952.442 8857525.215 8588333.237 8559889.198 3391843.804 2786689.964 3889362.895 3362076.412 3765736.621 3837823.917 7564775.961 7005850.975 1343889.837 861974.2473 780627.1972 581215.6038 11205356.1 10264441.65 6041233.811 5799319.421 2191633.254 2015386.383 5108798.993 4307544.088 6457512.786 6279412.967 10592551.02 10681695.35 845128.6943 1858724.46 3984939.536 3756467.941 110728.1162 156694.2015 68062.44962 114786.6733 81872.68031 96774728.31 96671897.33 97192033.17 100784736 97198643.74
3-Hydroxyanthranilic acid 73834342.93 65009343.62 35048890.96 32776129.36 19216782.44 17346092.03 40868254.47 37354821.52 110270536.2 89136260.96 6989278.955 5859300.415 5106527.541 4994634.406 10672551.44 9656337.811 48125318.41 45061505.98 312503.8345 8601451.934 51865839.52 45054775.54 86579314.39 73631599.04 29404216.37 28249765.29 48836381.93 49123456.04 30086684.42 26585213.92 1481453.046 1533051.224 30382832.74 27580746.57 2864946.305 3184295.261 2319794.148 1892053.575 3368248.387 2986119.008 54556.8687 238183.6086 602050.0638 48204.95551 360556.5439 17209385.47 16793005.78 16602708.75 16465846.38 17491325.9
N-Acetyl-serotonin glucuronide 27364013.51 25167491.67 33409040.27 30961689.68 31892367.47 26496204.8 31711589.14 29416148.52 38813593.96 29926729.61 31008125.54 28074292.87 33188316.94 29133299.12 27970889.46 25130768.38 28607194.38 27641185.97 40907209.27 35953979.17 29306706.16 26131769.82 20089455.95 18425872.68 34192766.64 32218518.64 23337243.24 22285991.82 41320731.16 37059631.84 97661968.35 90241736.52 90664211.8 79323341.22 106868886.8 104967148.2 85534004.18 75690151.12 87444296.61 84720523.01 31365.85884 29890.11964 40788.5396 29183.12541 30183.03871 19056959.75 19088334.66 19635657.66 18086188.98 19615940.34
(Hydroxyethyl)methacrylate 43984021.77 32955689.77 29510883.65 47625634.72 48965443.92 41082029.84 35740617.25 34183142.4 48188991.49 44402598.95 32007402.33 43161351.96 27010399.9 30575845.67 28140638.49 41992484.71 66884034.23 51861373.91 31788553.64 37232903.44 35391734.74 36170510.35 56401722.74 45575365.96 54056893.42 54014530.6 45517768.94 36190002.08 31137665.82 33254234 58659671.29 56833096.89 33296396.19 38465831.49 18389045.92 31917274.86 65602705.7 68973217.98 55415998.32 86471811.4 1504729.156 3269542.677 1838470.741 3499955.65 3330665.801 24991492.25 31629745.62 44928144.97 45839529.92 37564645.46
Hydroconiferyl Alcohol 14725709.37 9988622.158 11003304.24 14507510.24 13953933.34 14719085.68 12723593.32 11782581.19 16474870.18 12315713.27 15228308.76 13410230.89 13215720.7 12666062.13 9201790.213 9096758.962 14566961.33 14907421.11 11704095.43 13828395.73 11547866.49 11030398.74 12246029.71 17361146.39 9472019.148 9787142.338 15568844.02 14819781.39 11237099.1 9882137.812 56017938.27 57124526.62 38650461.29 39463766.1 105063379.4 103975525.1 47203673.77 41037651.23 50645771.6 47990215.95 2312441.077 2000374.985 2314063.431 2091352.763 2068584.927 10338249.91 10448080.66 8431899.165 9145235.928 8451877.661
Succinylacetone 31947261.4 28487869.68 47556537.3 42983702.8 31172055.21 27449445.58 40279123.88 35638477.43 53904007.81 43866203.89 24518974.04 19136425.43 39255195.85 32350263.94 36610569.45 30351660.11 29176483.81 31102432.47 39668824.95 32223714.73 48460589.8 39251383.73 34319185.74 23840300.12 49862359.32 45570315.54 31648132.16 34755844.73 51212430.66 44438076.17 87041073.45 18296546.52 83031195.88 72591465.9 66885833.56 80009756.65 103149555.8 79269888.12 90575960.53 78303477.86 816029.0725 58726.53665 970542.3822 651311.4832 712284.1358 30088324.69 28724157.57 32004044.39 31892830.13 34476640
Crotonic acid 37652347.8 35368348.35 53745311.66 50654963.67 37390994.27 34144743.54 44436582.67 41053531.92 57224217.88 59088969.07 46917673.71 44338030.36 41759408.17 39837761.87 40326776.01 36716247.34 39591894.97 37516979.21 38566962.97 43406796.59 47332876.12 35917341.97 33351681.21 27674503.91 62522314.68 50782632.81 27425935.59 25138038.26 65568090.19 52613760.94 62831407.11 86314037.99 74081812.73 61950390.45 70827791.54 102240013.8 98172965.11 73003347.99 109169713.5 101073962.8 2131219.635 665516.7342 2893004.881 1875790.746 659056.0279 29763076.93 29715733.55 28111857.12 28449444.04 28502099.89
8-Methyl-8-azabicyclo[3.2.1]oct-3-yl acetate 6372977.637 5973461.38 6278977.25 5643272.108 5565057.063 4875529.242 9163422.777 5286136.151 12114854.61 11219395.75 4744630.413 4284214.055 8545278.299 7138867.097 5911837.45 5219018.649 5250134.734 4654321.896 8495411.119 8524855.883 12232495.78 4979646.613 6930760.926 5142188.265 11519585.13 11495120.32 5231321.511 4964529.407 10069947.5 8737899.96 29650620.09 22166038.96 24314806.17 23709985.52 100199538.5 92865902.2 30382123.69 24180278.91 43191352.35 38172749.37 533133.4758 697082.6668 588843.448 787538.709 992432.2934 7185171.856 7050965.402 7398448.26 7779069.546 7649538.468
(2S)-4-Acetamido-2-aminobutanoic acid 15047933.96 16901812.42 18442266.45 15931539.83 20720282.05 19756295.86 13897751.04 11753489.44 16570597.67 14628311.77 54173318.3 41852100.39 13017598.01 11574192.39 13697926.22 13665538.77 48712726.08 36961942.48 8516930.256 7911216.641 14757599.42 12970690 15751648.64 15784281.43 14402442.96 12619647.27 15596247.11 14566291.01 22447999.67 20619976.68 80371952.6 96254359.24 78049611.24 86773703.19 35371358.53 30638622.85 52729868.07 85640573.62 77846314.14 80039981.84 263803.177 108300.1033 144950.6417 115025.4182 1953323.309 16363386.87 14781472.38 18716941.07 21150299.16 20980753.12
xanthurenic acid 8-O-sulfate 57616970.22 45250396.84 68057824.49 74768606.02 63308122.79 58926304.68 58381865.98 72537038.29 43558569.16 43929202.85 71607468.67 54062291.35 86069944.28 80005498.57 62727312.56 59324023.48 58347161.61 61681568.18 66586811.93 72997833.43 47209416.89 51752186.79 52203424.6 40302422.37 78330442.2 73521264 47882903.32 47344584.71 74213634.59 78121987.18 73012673.03 62985303.82 56358241.81 67333566.88 51629430.68 44247543.87 53019519.74 45229469.42 43238849.01 34623786.77 539682.1476 460811.9872 639354.3977 467677.6235 434614.9722 32240755 23604650.7 43881296.75 45865043.22 48016316.31
NI3400000 41645495.16 37721297.7 20370696.19 20259048.54 22728730.11 13001321.52 18736986.01 17320873.38 27001642.72 20450200.79 17945255.52 16656600.47 21741755.85 22622409.03 17596976.13 16128323.79 13653893.09 8166608.015 19774139.65 17340549.18 30552281.45 21889100.66 1027908.7 768096.3113 18144651.8 21624416.07 23348504.76 21371108.35 21407155.36 19165431.04 107473340.1 83830754.06 33570904.31 55641163.23 8173131.007 9966258.121 76571473.43 59336288.89 11954461 58563913.93 477614.7369 874769.952 439371.245 716206.4221 584307.4413 16357684.12 15898844.98 13666896.74 23211829.19 16420712.59
Thiacremonone 45155178.13 41326712.9 70831982.92 75764201.57 54757662.55 48871351.68 40692016.5 40378213.12 29083773.72 44416978.13 42666296.23 35096808.97 70682450.02 45993621.24 38660335.03 35485983.74 34075430.6 29990738.88 38710538.49 38045695.16 44868236.94 35289155.56 53096070.36 40786930.51 92811325.24 81087066.38 36692434.29 34456968.55 48939035.49 49406722.18 50724327.01 83285714.8 56080920.55 83098152.48 45963385.59 43672368.51 48722036.69 40841481.6 43164530.95 57135528.68 591121.1931 453228.482 152384.0259 545779.2335 478794.0834 38158647.52 31329809.68 37294680.58 33468437.92 50318315.56
Isopropyl beta-D-galactopyranoside 14367555.88 13429097.97 12764926.61 11775943.99 10516306.22 9975489.897 19554611.25 19135756.13 37031871.13 30685831.67 9358605.954 7843128.75 24457176.4 21272880.46 16872854.62 14480368.92 18994237.56 17204907.31 30196309.39 26654881.99 16222208.54 13890581.15 15980107.54 13471071.45 30981258.35 31504316.11 8563970.19 7408805.092 17125909.74 15088207.33 35794628.46 27764621.68 51476404.7 99059471.11 37433061.87 38283677.96 37543845.21 63155487.07 40276972.46 41709883.11 179886.3596 125909.3508 254693.0894 145917.8337 108663.8462 21697505.04 21338618.3 21521755.97 21586551.3 22218751.62
Dihydrouracil 26318004.39 40374222.62 32926740.31 29988382.25 40277982.67 44662661.69 30182783.06 21304278.32 45856224.22 45765850.28 54091613.65 34055824.71 18159225.55 36961099.13 42993962.82 43798432.52 42335253.4 35574086.58 43263493.22 44796411.49 26106684.51 35298628.09 60259155.21 60478074.2 55298087.23 52916660.04 27741915.6 23712833.78 27394989.8 45711957.19 52367385.15 70254047.33 33379071.41 34843118.31 50556677 60440325.11 74534072.54 84428592 75566088.81 82801880.57 3742987.597 423387.1076 4118200.098 4198569.13 59969.65407 48723146.11 47380977.54 54398879.14 51468491.52 59622981.74
267Z8UAR9Q 50213827.87 45377475.05 50466002.77 48363380.64 67840878.67 63780915.06 67544911.68 66800673.7 57421616.41 44874041.67 89595519.09 89243029.48 70484262.91 66735208.25 22088085.46 20600452.83 96491203.39 94024206.29 51371024.68 53444517.3 58429464.12 62213234.92 32247474.99 29558957.69 92891541.22 87194313.57 35718155.69 37109247.02 43284869.63 35857654.75 92754946.61 96998913.48 92845268.45 89162511.84 90618341.23 66024248.33 64126899.72 58577227.32 65672451.24 64150271.73 2031175.741 1832692.077 2164908.396 2148051.655 2340031.477 30620601.75 31018343.01 34448209.14 41616075.3 34084521.35
D-Sphingosine 676458.3435 223139.7442 563978.2385 198838.4396 646430.381 226759.6887 196934.5086 202260.3881 524946.4704 199125.973 245023.5297 694751.3335 610569.0084 178515.4944 512892.1194 193905.8233 566527.4291 192423.6709 548059.1844 595568.5474 544032.6547 183131.3297 691114.323 171204.6229 186140.418 592489.5174 681297.4377 652063.4479 692863.7102 232939.2204 1162203.006 1162650.181 388941.3959 308073.3206 664124.927 753816.0563 687616.4914 517018.6738 1751915.488 2090517.609 156825.1775 151771.1555 164736.918 147752.7811 152478.2299 84263541.18 83533217.45 83031509.59 85362246.75 84316950.66
4-{[5-(6-Hydroxy-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl)-3-methylpentyl]oxy}-4-oxobutanoic acid 13421022.82 11396797.33 1310485.888 1433149.391 2373440.297 1295377.47 15980958.04 13666685.9 11410899.91 9631932.926 838685.2107 670413.3093 9158140.843 8202188.119 678885.7199 514660.6889 11288389.23 10191177.12 6177384.138 5401331.327 7030992.56 6918714.745 19702003.46 14096227.98 6233440.161 5976266.567 2470828.261 2540804.395 3608763.628 2573415.692 10166515.01 9191192.382 1659526.581 1461666.119 36042837.77 30480547.08 107368958.2 93415714.57 24415476.66 23779285.24 104147.1151 111458.7297 127200.109 113879.7051 106918.0847 10374501.13 9741756.182 9622916.858 10591434.98 10784465.07
3-Methylhistidine 3824246.749 3247138.222 22324492.01 13692821.74 13448186.23 7872173.035 16685291.66 11131940.38 6734719.447 5223650.409 9919140.401 5987777.57 17491730.33 10323903.86 21541143.82 10636581.77 4458991.833 3104615.016 6009088.926 3385155.633 15658737.58 9557676.804 4900925.11 1442667.924 7734561.204 6562187.243 12915697.14 13629945.72 27439745.14 13785639.84 93052490.76 65041767.3 64270268.81 65880004.96 92209536.1 73807470.13 34220040.09 27656427.58 56552703.37 29084335.04 900824.4114 299717.7017 720035.5087 390565.4175 491847.0241 34322839.15 39243957.2 32147209.71 24386662.77 24389257.51
Gabapentin 44731332.52 43084541.49 27208231.57 31847197.31 52163221.9 42154472.8 46024749.13 42846512.36 44836772.35 46322859.19 74339087.5 70778481.98 54078967.43 49784312.7 13218065.2 7499554.619 50821194.88 49084598.4 37935821.02 30360252.27 47621500.91 45214711.43 24416328.42 15804168.78 85410466.71 89166681.37 26571806.37 34488506.64 13306811.31 13950601.78 9845142.49 8872029.578 7566459.23 7334130.456 43806517.21 31835234.79 20195627.4 17112049.13 58954317.94 54072531.25 5369968.916 3936490.223 6375279.919 4703075.221 5142684.803 19503874.26 21398592.21 20700531.54 16550187.02 17492672.3
S-methyl D-thioglycerate 19725321.82 21858747.96 35279626.76 33762715.47 24368808.58 23668955.36 25781189.95 19842135.14 26031392.36 26880279.82 33743468.67 39792157.8 22366264.36 24922480.5 21445841.71 23576523 26531736.39 24608422.41 21728023.33 25006520.59 27842153.54 23606227.92 26449218.01 21700713.52 27703631.19 28046918.01 20132168 23693610.03 36634803.27 28865977.13 73902537.36 69754532.22 36719580.04 35618275.39 89621650.85 89078768.61 46627174.67 48414788.01 52062392.59 51361302.28 24386374.27 2788152.718 40944849.28 23995626.11 28096569.04 21197277.75 23060765.93 25790551.98 20636490.69 22094395.5
tert-Butyl N-[1-(aminocarbonyl)-3-methylbutyl]carbamate 1253628.912 1290174.693 1315125.149 1232708.685 5310779.999 4652619.57 2346256.054 1829321.355 2011683.765 1423720.602 2675663.431 2286214.738 1277230.871 1111776.05 1654229.524 1388266.418 1787946.557 1262708.044 1741501.131 1813660.937 3710631.489 3231715.579 1452080.362 1282299.041 3142512.183 3118402.804 2275782.706 1964163.401 3050833.334 1740414.507 12086708.86 11351334.51 7231717.682 7359970.081 101353387.2 97029951.64 6014850.65 4903222.369 8685455.138 8791971.33 52919.85336 36766.97492 43279.83415 32602.50029 33888.22005 3529209.487 3396604.972 3475520.388 3299083.044 3742754.066
1-Methylhistidine 5799907.462 8238348.326 29181180.51 24804537.64 17485525.2 12953157.59 18872493.77 25181945.22 12899619.13 9920957.145 15276122.48 17051881.31 24014636.36 17289213.52 32843084.29 33608230.5 6494626.872 10302402.16 10876524.6 11407003.27 27392715.31 29592646.81 6917272.721 6009058.084 9037683.028 14281165.46 11221227 13433687.4 22726017.91 31494604.55 91038143.18 92503292.72 38206222.05 37473799.89 94238337.27 90846480.61 22761889.4 27504710.03 45480277.82 47262496.78 141884.7237 126084.546 167282.4876 89121.46032 147348.7597 29115507.13 29447127.64 31052940.49 37681005.51 29850750.84
Seryllysine 16264707.66 15668491 16570077.24 16123017.51 17967114.6 14578127.92 13635519.74 12410887.37 27604096.52 23622089.36 16947055.52 15476375.7 11757262.05 10480791.1 17858330.57 15221245.08 18501126.22 17254560.51 24076247.25 20902966.79 17259210.03 14853835.55 18650516.86 16456873.86 27181918.61 26004579.88 10383857.28 10267099.29 17964495.83 15412873.68 37129900.51 37223854.9 25248933.08 25904165.41 42382940.61 44555051.18 74241687.96 69170919.62 97572844.82 91192505.41 66526.29233 45203.64853 30488.93249 47445.76105 47811.39169 10595110.81 10690476.28 10365188.45 10319532.84 10205798.96
N-Methylpyrrolidone 3487937.099 3481026.24 2258828.576 2194807.292 2184009.028 2796336.399 3733517.462 2690935.307 4230998.647 3977118.577 1133199.542 1539620.271 4871593.137 1621130.791 5935274.931 3860595.202 1614100.62 2061197.427 4517371.464 3874389.88 3907280.553 3638611.571 7776117.034 7456548.434 6228317.776 5099411.152 4592795.556 4830782.03 7041283.295 6767649.072 95480665.98 79187400.41 79343936.84 82092182.6 74791915.2 73649229.78 23600200.05 24643917.36 40365091.45 48385880.27 814748.1358 785440.8726 907622.0796 344163.4395 783559.8369 10860392.5 10851179.11 11129172.22 10689621.97 11155132.03
Homocitrulline 10524733.48 9943714.574 12665325.27 1192844.663 27303537.13 23189522.78 11154666.51 6853781.424 887750.577 8449023.23 914241.4586 1070206 8419740.175 8944524.082 12657836.01 10617136.23 14819738.16 575986.2979 10676456.91 9000447.294 14657241.85 10588181.12 5808872.336 879944.7232 1742497.668 1374920.103 7997226.441 9180214.985 13876461.61 833253.9294 71737008.37 68412686.34 57694887.4 59322830.74 59665765.74 22570391.53 88114597.15 89481453.11 16791108.18 66323213.33 59001.66931 53708.88477 65196.96519 74933.07615 62666.51665 10517089.96 2436138.651 1357715.227 658175.7915 10517089.96
N,N-Diisopropylethylamine (DIPEA) 33333966.43 29887843.18 42236356.86 42722961.88 28748411.75 25590441.89 88551141.84 81631618.02 41739011.31 34780114.15 54799734.36 48568221.14 25609526.93 23471742.58 64975346.1 57314691.09 51893333.06 45151720.15 62761849.99 54113754.31 32539434.98 29079736.07 33024796.64 29246600.45 41703416.81 40131281.94 35808718.44 34878204.19 93437375.13 73376188.89 245169.1799 275191.5063 19289519.51 40527863.25 310609.2161 294746.6257 184340.6137 361922.1892 368596.232 355604.1718 860332.7294 812212.2834 513740.4257 1229008.88 735802.607 23779747.03 24368250.81 24233066.42 23279410.56 23100634.8
Hydroxylysine 11962762.45 23343240.06 12474428.42 9009952.629 28318250.37 43396452.77 11212193.02 7028415.04 9830198.572 50362139.88 10242301.75 31233079.26 9658844.363 10203760.33 8911418.564 29487924.62 32857463.02 44190092.97 13303348.55 38649055.44 11070643.87 5937032.7 8872499.584 5759111.286 9517823.986 9053116.753 9760660.265 10792747.35 25806563.76 9232273.583 84593640.05 38489908.95 41379002.68 33379673.71 59183026.74 93628167.66 104021298 79569298.27 40654370.16 23107912.77 2682402.833 1697169.192 4353440.265 1972012.806 2311568.909 21183992.26 21897511.4 22729894.58 19733067.24 21689312.96
(6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol 12514325.76 14070267.68 35255390.11 33195028.47 24757748.57 22237141.47 23691944.75 22066469.29 20394918.08 18485717.26 10213983.57 8654452.282 22794957.09 20142212.39 28209031.16 26004615.42 7248028.119 7051535.741 16018324.07 14007461.72 28337786.24 25749284.56 17675575.1 14643728.11 29300900.47 29131016.59 27069023.01 23607167.43 24831325.58 19944993.7 30823558.69 22707684.39 29586889.5 27857619.52 94286013.3 83949367.54 20767190.36 36149303.37 48179177.31 42369258.35 688383.6824 713195.4322 588230.0004 718457.9364 704098.3408 12910351.37 12802996.86 13437987.33 13564703.95 13578562.81
Veronal 17497117.59 15891755.53 66344005.59 46054617.14 17363889.34 18703747.53 22933023.11 22204446.07 28680528.37 28465903.39 13993810.47 16404083.19 45142220.75 43500385.26 27771509.64 21317598.59 19616035.5 21910552.31 21354637.43 21015239.25 53486509.2 46425495.57 20646200.13 18800888.47 43136839.62 43611175.3 17068949.61 16504701.43 56327907.09 51101040.73 88787627.44 83161039.87 27269759.95 38631762.64 82487906.08 79308852.11 41269663.51 45239160.58 28478656.34 28186641.23 99887.07529 90125.37744 476951.6457 253979.102 355975.5049 26302507.52 25042892.2 25757978.51 24989509.57 28222684.15
4-(1,2-Dihydroxy-2-propanyl)-1-methyl-1,2-cyclohexanediol 22713447.44 22783508.69 25627744.66 22554779.17 44699860.55 31430003.94 23725546.02 23454572.25 24920497.41 23639389.45 52094130.63 47804662.68 36840315.69 24744295.85 11388521.61 10427732.31 23723760.41 23977458.53 24112690.11 21994723.8 28406534.56 24693898.9 27916240.81 22391267.6 46254464.43 38820128.09 28476708 29613490.98 37787062.36 24921221.37 92602472.85 61551501 69655379.95 73005777.77 69635885.95 61249211.44 80002749.24 79196477.21 37846462.75 36202524.33 409413.3342 579890.7191 396086.6477 466090.405 403093.9233 19389406.09 17662067.84 19132202 23219211.36 23064607.22
(5R,6R)-2,6-Dihydroxy-5-(hydroxymethyl)-2-cyclohexen-1-one 32377620.97 30923980.05 51848694.47 52744988.92 38856525.75 33334641.02 39427438.99 39413540.12 47103357.67 44351580.32 21595617.11 20550131.32 40134643.54 36534229.56 35650717.81 33110067 25155747.27 24072757.6 45025982.28 42267259.12 41653228.52 32615584.77 38177784.32 28435223.12 54607859.93 50254371.12 31359112.14 25817242.21 59954004.01 45878135.09 88876325.63 74728603.5 70299501.94 70633956.24 85191619.84 83425110.45 77745541.49 74603778.5 65448039.24 65526392.25 1461592.194 975615.8734 1088243.428 692141.6433 1369164.797 24312715.97 24448241.31 28444249.59 27410434.5 27711656.15
3-Methylenenorleucine 12909730.92 12155482.37 22074053.45 23615079.59 11211768.02 10356907.44 15546138.31 14045929.88 7963297.481 7142925.766 11949316.61 9579672.306 14784442.92 13953762.98 19905634.66 17605372.08 17612240.96 17833611.35 13571328.95 12698041.43 21905851.31 18379793.72 17740291.42 14317900.8 8320374.984 23427229.24 8518499.754 7810212.181 26807005.23 20001557.2 19179126.14 18636739.08 22810149.32 19807745.85 88047378.98 12316036.53 87997283.62 78398911.2 19533087.4 16527341.89 238976.5532 415622.1779 468308.4302 462078.1812 361500.2697 14582245.45 14111784.64 13483066.94 14167384.43 14403284.72
Val-Leu 66213618.05 59118740.79 25343074.26 23930181.58 9876704.548 8043055.391 75029296.52 68774044.02 42363188.28 35948171.13 59108786.78 53340352.95 49289486.32 46368225.7 44595349.7 39171477.17 43931351.72 41195619.52 58221337.27 50510186.68 84879596.91 66581616.38 85067035.07 64915633.56 65410016.39 65678791.1 19698064.24 19400124.23 30868466.08 25180516.11 37071602.43 2514542.666 55399439.85 48937058.81 9438181.874 7642166.064 1975382.311 1528369.599 7792578.54 9668125.303 41836.49882 30467.15266 82516.27417 60621.10921 71426.52602 46521963.61 46222353.99 43972901.73 46824310.57 44692713.06
beta-Pyracin 20433121.61 22029786.23 29587687.35 30454686.17 3764918.967 7288373.144 26368533.86 22047927.15 36758901.3 25001239.7 4912903.04 2625243.241 28490842.05 19504627.26 27060276.76 24465571.17 23587411.29 19827840.7 22040881.74 22054761.4 29408561.19 25701859.56 25154846.64 18065668.18 36988310.05 39738716.72 5901858.762 6995379.317 28422126.48 22379840.67 53864452.55 72074910.29 15400883.48 14719371.88 88682254.77 88546127.48 65140876.38 64292288.16 94581200.03 91879868.01 160774.7003 882277.3129 1736100.161 1060660.417 1176650.571 15795201.5 14743330.64 14031638.25 15249945.81 16149402.45
YK6000000 5951897.768 6158331.762 6768907.149 6008492.59 13921361.3 14464042.62 6255739.939 5006252.822 8033891.114 6835843.367 10565948.39 10277754.94 6189704.206 6190421.077 4433862.094 4017116.057 10340953.85 11564760.82 5635257.131 5843167.618 7865560.509 8003611.771 11239950.51 9639106.749 8394438.969 8168906.914 12782615.53 15449084.33 7999301.098 7394801.388 19087961.34 16905199.63 90600623.15 78906358.98 12536520.02 15549916.67 32691023.94 29410316.97 10075022.99 10781142.61 1073782.433 710892.3181 1084468.068 1193414.025 1296481.927 6292228.791 6061801.681 6740446.306 6701248.801 7118177.713
Methylone 23593630.2 22859070.93 16980396.24 16530719.53 16621970.37 11327641.29 24068078.74 16321828.54 24528632.47 24318215.82 15721776.1 14384777.55 13972707.67 21430502.17 14452373.42 13711120.21 19603204.42 23971924.36 25985503.64 23466894.73 23438868.94 19760791.67 22939582.04 18660149.34 30634282.42 23548198.63 7525183.399 8426521.835 19281355.5 14547051.21 42731588.3 32204089.77 22576164.17 18012436.33 71952331.24 67562874.38 71368987.17 86146995.5 91154039.13 87302264.08 30267.89833 47562.41977 57930.03011 87480.33757 55036.9639 10822625.83 10808454.14 15362717.23 11486936.47 15234258.53
3-(6,7-Dimethoxy-1,3-benzodioxol-5-yl)-2-propen-1-ol 31063318.1 29503767.13 39051297 36620868.38 28160427.14 25911803.76 35601633.51 33603560.54 48554208.15 44125457.71 20599229 18164260.23 17954650.15 16431006.82 26145887.12 23162427.03 28498356.65 27474780.9 22946225.48 22491872.64 35397999.69 31147275.11 36962714.86 30292393.38 40848338.24 40189289.91 24301541.48 25030771.72 37202164.81 31680222.07 52523871.48 50312098.28 81976500.15 74339676.08 54112109.14 50492009.68 94350219.66 81357943.91 54651776.38 49202134.99 154998.3379 187885.0446 82227.58351 194594.2498 71114.60471 18414796.47 18045662.16 17770219.28 18649312.77 18480746.79
2-Amino-6-[(E)-(5-amino-5-carboxy-2-hydroxypentylidene)amino]-5-hydroxyhexanoic acid (non-preferred name) 1192879.589 778670.9691 3103882.41 2183868.551 748352.6244 687027.5943 1742515.495 987166.11 4458929.889 4093360.305 606212.4481 574953.5471 1271427.817 691424.3747 2707794.901 1674295.71 1011024.01 813324.4431 3879478.331 3567885.463 4241928.068 3326541.386 6187152.547 3770960.148 8119379.093 7958296.176 1773175.164 2215965.37 4592775.956 3083388.738 81873898.41 87220038.27 47461173.03 47112213.38 60886382.15 57598355.28 20100884.46 22362748.69 48872259.77 55191744.38 46877.03633 46486.29202 52756.17432 44828.61899 46109.05624 5826311.874 6206400.932 6899472.829 6403546.127 6099367.643
3153 34127169.07 35584386.37 32724418.39 26569017.26 43078432.4 37393917.12 30444599.24 31638167.46 46971838.34 38322095.23 33003584.57 29517023.17 37673272.15 30431152.03 19957451.1 20815064.6 42129369.39 36613609.83 33169515.07 30570099.13 32113336.03 23341877.73 33802154.39 30103062.57 36896488.01 37883285.79 26023530.41 33315048.93 39877294.17 32545915.63 77081731.31 86047515.45 88226957.18 79957423.39 73937888.36 68909000.38 71582781.11 55618898.49 66115077.29 60721764.5 2590057.305 1850571.761 2589173.505 1738938.016 2423598.826 25227072.96 24336058.28 29362959.81 30649594.88 30726373.2
DL-Homocysteine 31611862.2 25429886.48 55166920.46 50470682.1 10083364.7 9369719.208 42785484.98 38290251.82 39132083.84 37062049.9 24493614.21 26007620.3 42534514 44079707.2 36419393.83 34489593.32 25953800.71 24869476.01 47606515.71 42028014.62 56288907.89 47673920.12 39819117.1 37555380.28 45071499.11 46520862.63 17552514.56 18238800.94 66814449.71 59355901.34 87066009.71 74190347.24 45954812.67 44691870.08 86381774.58 81651558.99 46089980.53 47823490.08 61479278.16 69569904.81 304840.1166 357380.0393 378407.6147 262743.7825 147730.7378 22976858.74 21834096.89 21635271.84 22150078.34 23922973.61
4-(β-D-Glucopyranosyloxy)-2,5-dimethyl-3(2H)-furanone 6993734.447 6028783.935 3042414.642 2410569.641 12773467.56 11809310.63 2984243.393 2587025.177 3233467.79 2970910.059 9494631.726 8730721.243 2679332.278 2187726.493 1328026.298 1136213.141 25906029.89 24839905.57 2986958.676 2654601.81 3862381.075 2938545.552 9533956.825 7893854.126 4724160.265 4674127.354 14141881.54 13138859.86 4210892.888 3725173.434 11368871.51 10624063.3 86932981.94 76507511.98 12982555.25 11634036.83 62396173.04 57328414.64 9409077.802 8071720.38 203044.5093 210174.1273 215634.4316 185474.8782 199863.3676 5560987.059 5759525.809 5976037.221 5419615.586 5583549.836
2-Propyl-2,4-pentadienoic acid 48856413.34 42372951.79 41532395.89 43844092.69 36235079.27 38706633.6 53144242.74 47367713.31 70601667.2 57169389.43 9257443.85 25432812.9 53925937.2 40010346.82 31618302.35 23512303.02 25227797.23 15829101.87 37637806.81 48387627.96 66661498.57 33272901.12 61758422.46 48879968.74 48002457.81 43689108.53 35026773.28 33035634.24 37392149.45 26679377.97 55125657.75 36902099.29 81720265.64 63739230.99 29927718.82 27571707.7 9709956.831 11692100.55 36076161.43 33904441.19 21436098.78 20802630.33 8383148.513 25117453.3 23845808.43 29153212 28710197.92 21511309.72 37498181.43 22756264.97
Urothion 25980191.4 20659118.33 32596603.31 31428975.1 29781224.54 26469276.67 32659682.18 30792934.36 30988418.24 28124778.5 33678509.37 29363585.74 34884478.21 33039655.75 27759741.62 25548885.57 28648785.02 26646069.94 27727350.77 25308118.72 36321553.01 29652368.7 26425161.47 21610835.49 30820393.7 29857206.6 23921422.45 23724851.98 31758669.9 27916629.52 78762702.23 75603176.88 80574862.27 76770046.87 59172613.5 55572558.95 78284670.66 73355237.41 91960644.22 88756682.34 40245.34487 34619.77418 34431.02087 34618.34571 39555.11583 20617677.42 20351501.06 20780246.46 20429951.5 21270658.01
Digitoxose 16248478.85 22990224.14 13049658.41 11041330.38 13585554.5 7407770.029 32997175.29 34428305.2 49331622.76 57049339.19 8237993.355 11333780.04 53433574.51 32543463.08 11857056.15 6632182.56 11894790.32 19417576.56 94064869.69 73212462.73 44970258.22 23797833.85 28650026.01 27455968.23 60378747.9 57881102.79 10273896.1 9147572.324 27684745.12 12785456.38 3995556.033 31734321.76 82621071.12 35533093.68 34757657.45 16792036.29 24040279.63 30677048.97 34988805.41 29057400.55 1345625.702 889536.4411 2441766.581 1053478.173 1354214.485 17940547.91 19082795.33 27389350.84 11595716.98 24989641.07
2'-Deoxyadenosine 255236.7137 186136.937 199592.7567 123969.5974 735432.1637 557008.2804 354036.7783 293229.521 352741.025 287938.6742 543119.0138 468316.2559 606370.9262 536622.9316 424565.4457 307130.2448 4033549.083 4085577.46 472341.8211 161016.9813 1403637.221 964405.0503 146046.6611 71758.21312 147899.1451 156450.3455 1314552.737 1211303.305 171835.7987 126880.1276 20889397.91 18389520.25 46770632.57 43264923.53 39609854.25 36611029.29 97480265.49 95074280.84 22716710.15 23127344.83 49086.36521 29312.84149 48461.24755 31049.00591 34287.04317 2788765.1 2863770.391 3027304.33 2959628.754 2831935.17
Seryl-4-hydroxyproline 24567426.35 21964863 22467794.17 28784008.46 28994551.65 12801424.14 28227573.89 30238228.5 28917462.36 34846888.84 13774539.26 17119631.46 23162984.44 30079668.96 26250718.51 24115326.21 22140929.82 24756095.36 24617509.69 24799005.47 40134810.74 28997219.12 27157482.25 51911337.23 36206258.36 36673335.16 24735230.31 25465792.09 25158764.53 29758721.63 34149307.17 63345306.02 65238128.33 63946350.88 75753221.15 35894175.13 72215605.65 41815750.85 79092651.26 82824835.92 199008.9488 297654.9679 356284.3829 314510.6028 272775.2689 28020810.79 29889357.22 32449749.97 32305515.7 28815513.64
10-oxo-8-decenoic acid 9378028.688 6028378.852 14298587.2 12893661.51 13066543.5 15782949.44 11465359.27 13290970.7 9071478.105 12901691.17 17423167.91 16756585.34 11490559.31 12091829.52 7306486.005 8714648.94 13315292.85 15179724.27 12444901.85 10118404.38 14749846.23 11781655.04 6704182.89 6628475.521 14740174.55 9178126.388 12587094.53 13727079.87 15722019.53 17866063.43 46759755.36 45416241.51 57898719.38 57908780.15 81414967.62 89319051.19 60031993.23 56640364.89 58738577.65 44692622.33 781742.6415 437942.3747 895463.3014 438443.2967 749462.5778 7426965.298 8149531.333 10243701.87 8877706.425 8523793.344
2802457 8730333.947 8053614.406 21159940.83 20332127.9 11992840.47 10890065.45 13924638.81 12793811.41 1795100.205 17862761.76 8541131.133 5763366.43 14887222.32 12968856.12 18772072.9 14336087.3 6940865.39 6315359.815 17578287.21 10778817.96 17217278.05 13924816.79 12581801.51 1942172.759 18359507.71 17252259.26 9589132.782 9606823.845 18721683.77 2714090.175 14219093.83 37337870.22 24821452.2 23680000.1 73103701.91 79567734.55 31497733.99 28794662.92 52225961.4 44697261.98 583036.8293 585329.5232 665958.1682 597638.8629 626328.895 7556670.143 7405246.634 7550952.627 7798766.672 7900491.181
mebutamate 31168966.4 27661391.83 7718869.252 7448473.341 1573179.231 1381695.095 44217927.12 41527639.25 25139400.11 18113010.02 43715968.86 33652703.9 23371386.14 20857976.14 9639405.458 8063726.81 10650342.86 9546796.049 34147298.93 30585518.23 61802337.07 50613669.16 34731173.69 26907294.58 27682459.48 26127201.19 4816572.663 4757232.186 13371359.9 11384802.09 48746602.85 82495492.81 19506401.8 22396389.09 59903009.88 48498564.07 16578920.37 19908871.81 31315845.37 33959318.72 91271.035 88218.27126 67645.41884 91363.59714 147669.1908 13144751.76 13441549.65 13565022.31 13419012.98 12966413.42
1757862 17264062.39 7448531.801 10779820.83 8577836.06 9073878.539 9014797.034 7352713.435 6911333.068 23378753.15 21679228.59 12266489.27 10912295.28 4956158.543 3596244.717 27474551.78 19835806.65 13937974 9694722.606 18035409 10315795.44 7053601.421 6565050.545 11755688.3 9744525.777 18109485.11 17152578.06 10733073.96 10005728.78 13309080 11195281.7 46202017.78 39868685.49 32935951.88 33205512.73 48828033.46 47629525.87 64729375.57 59960927.02 85932478.46 78936794.4 1989754.142 1484708.407 2015283.981 1995281.692 1755309.829 7315665.392 7079843.425 9880401.899 9640221.485 10159075.44
Pyridoxal 2716839.075 9927092.748 13210071.13 13570396.02 13203863.97 13114675.23 15479721.59 14298877.86 18205836.4 15084220.64 57874766.79 63108010.38 11921714.44 16701454.17 15222865.47 22415121.44 26816374.57 5892736.374 20461942.69 17588540.28 11020684.88 17023050.3 25365052.54 23857038.87 23949928.86 21858259.57 26143241.96 27191244.45 10023399.36 16599525.25 66608700.59 79010882.38 72274701.36 75648950.24 17314422.93 37053791.32 60929118.53 63777356.97 57284355.17 68182192.34 298268.4011 308704.9348 329701.8891 239252.335 324766.2363 23066526.33 23598266.77 26047353.1 29929646.24 27573849.96
ANAGESTONE ACETATE 11569580.21 9892483.55 1088927.226 1082221.648 1480525.759 1440360.777 13979303.13 9761504.532 10124411.89 8920047.359 213428.3322 534773.6111 8159749.717 7241063.434 579292.2104 442743.9187 9713532.035 8533300.702 5428383.212 4131385.467 5974857.504 5966257.481 15836542.41 12285053.11 5049054.223 5047226.159 1755838.77 2014394.542 3248045.596 2502938.872 9847160.68 8929438.898 1488653.367 1273064.747 29785566.88 27428314.46 90950773.02 77769279.55 22311980.83 19731661.28 108009.7796 118228.0045 116243.1516 119926.3662 111797.0833 8989421.517 8427535.786 8203264.27 9036468.759 9277708.672
2-Hydroxy-cis-hex-2,4-dienoate 48283059.57 45123699.57 41043154.08 36651746.65 27645307.6 25612053.88 13665948.49 14080258.48 27340208.11 25568600.42 36131758.77 26759206.09 44558310.89 38719949.48 24073665.2 23311122.93 19440563.44 35796430.25 32477252.03 35807931.84 82010691.02 26141729.99 68378609.11 44673995.65 77475108.25 59303339.55 25036543.28 24382873.26 35583149.54 30080795.66 72920707.74 60877116.33 64815876.8 45317498.99 66049839.69 60484322.08 49902761.22 42242897.48 35980598.39 27806484.37 1566722.194 1207988.048 498122.9786 675696.6697 1913418.792 14867173.67 12878082.83 11444262.4 20913322.12 19220691.28
Ginkgotoxin 14578109.01 13405936.9 21665386.04 20723562.23 5925774.89 12563678.49 20261857.48 7947416.138 23122845.73 18149565.31 6680614.668 6183548.086 7728814.133 16306960.72 26261410.45 22848100.18 27381163.37 26124565.54 24551692.72 20779050.52 8488016.865 8583883.279 27930688.35 4778727.168 21501384.69 21431791.53 5508554.046 5708279.393 27574668.32 22630927.93 81087697.45 75343453.76 9444555.267 9212138.657 18657211.03 18197553.27 22622315.44 20778485.9 21308173.4 21859307.88 138149.0859 138185.1225 93186.80801 164587.2094 169757.8587 9830397.85 9937428.052 10637455.39 9441974.638 10421129.65
(4S)-4-Hydroxy-4-methyltetrahydro-2H-pyran-2-one 24863241.02 22212970.78 12148705.82 29565128.76 23239730.26 25235267.17 38061068.59 37398101.6 37368122.07 55027681.98 9141302.007 12816617.82 55362526.71 40620096.4 11402143.37 8622296.631 13644779.29 26732705.76 59104975.99 59023872.41 38568097.55 31486134.73 28778144.41 24039315 52804297.02 50171748.03 19400155.62 19255509.46 30784434.48 40877822.17 20910697.38 16553097.62 83971686.88 81593471.92 19860767.36 15608382.81 44418653.32 21353658.93 13412480.91 18134845.26 3211095.917 897623.7776 4312842.485 2547763.237 1958823.181 22626703.28 23392901.94 30553271.03 20588951.29 28517954.51
nicotianamine 11828004.58 10465860.12 21175937.87 17339274.2 12614696.3 10894596.35 15935173.63 15131267.04 22975834.18 17489942.06 11450138.12 9623668.593 14369104.54 12684221.48 19846937.77 16805894.44 14581246.01 13473055.16 14290942.51 13397790.22 18833371.73 16907887.27 13717833.68 11987745.48 13746717.5 20533428.96 10400587.82 11295032.78 23673226.74 19277782.91 79697827.99 74606108.87 39951045.98 35102511.19 75018553.72 64883396.37 52742991.75 44592270.98 71557355.89 61962579.38 43688.17328 70993.75076 105310.6578 72390.31482 41380.00983 14903628.67 14957424.71 15778162.9 14051834.89 15675752.74
NP-019722 26583930.27 24370673.68 42378993.48 41901590.77 38844796.3 34658041.59 29369187.21 28351897.48 23249564.17 35330976.5 38961034.41 38161076.5 32070292.7 27035930.06 47772214.15 48481959.44 54906763.96 53425806.38 37103549.67 38968453.77 18377073.03 23038146.85 37395371.13 38402953.24 30296745.61 34401937.08 36885104.26 35332853.42 40935883.63 40190796.76 45577623.03 30371660.37 40601033.43 40245044.91 32501056.36 36404841.44 84847049.83 87634640.07 30562426.55 42209976.41 450286.9402 285739.1918 628276.6191 363983.6072 396921.7395 34916525.73 35728001.29 36851312.41 37152047.23 34934483.83
NP-020155 7500841.1 6958997.204 15876363.59 14197452.15 9971146.216 3187856.969 11910965.83 10065206.33 6786593.435 13979814.54 2241800.029 2156681.631 9536630.397 8047075.353 11872545.84 2690316.513 12322932.34 10754112.46 11803820.79 5017658.382 2982703.795 8738286.552 8631109.433 2612430.34 13431208.3 13353455.44 7871112.238 7739011.186 21200701.12 18815343.27 13881725.11 11511112 85502083.71 58080207.28 18886527.7 25390233.5 30402571.45 27867702.51 34439466.46 16608594.6 124159.5756 252380.3019 155032.3898 258635.1208 283195.8486 2453835.094 2539883.395 2349734.169 2308622.227 2276548.621
Phenytoin 5500571.143 4613180.963 13392227.45 12090103.75 3671834.658 2423542.578 10447627.28 7982294.529 10182710.49 7961259.331 34738071.59 28576231.06 29479006.16 24545396.44 44960079.61 35819689.6 24072379.24 18768400.82 66978209.4 49373820.34 8863270.495 6494240.965 6483729.609 4516049.393 17726545.38 15625004.64 8218260.572 7593375.801 12208322.89 9201709.874 43450534.66 40160540.5 64785580.97 56643306.58 2024293.991 447295.7255 62265727.09 52819023.77 92216071.97 83993612.8 27242.39697 24380.06001 34974.35927 23882.55145 24671.38265 542745.4012 746817.4415 832864.7835 667689.353 423614.6755
Proclavaminic acid 27552792.71 27566268.04 32293185.71 31711662.66 13650648.47 10910377.68 58382417.81 53840788.66 59680130.36 62463794.13 22743874.87 27566466.97 41589581.24 43041034.02 34401032.81 32943495.35 23247307.86 21196780.55 66728688.66 63795251.02 47849816.41 46323276.62 50590928.06 57330420.98 70204311.97 78487142.24 16771122.14 13099425.96 30207251.31 29349378.47 42448876.86 40988701.53 26645517.43 19809727.97 45907729.97 40295315.67 45382296.01 51662330.42 57198152.06 60189683.08 347084.5123 225187.9775 430368.417 307875.509 244948.066 29483250.64 28136556.19 30299190.76 32656966.94 32865178.83
2-Amino-9,10-epoxy-8-oxodecanoic acid 9674002.123 9676990.609 17923465.29 16464572.2 12753868.41 8728186.35 13934210.88 12435239.26 26267308.65 22329831.3 7914371.463 7649530.31 10848393.53 9736032.585 16567456.48 11870779.77 10509812.11 8120785.515 10744277.95 10207223.89 16684092.32 13629779.28 14954711.13 10577564.78 23268478.46 30054073.25 11745998.59 10669387.04 21747886.88 18315415.08 65818682.64 65242735.61 49389749 47100581.14 78355467.16 75222733.38 74507649.39 68421802.93 86455788.04 74121971.04 185832.1516 165757.7849 272369.9974 153172.9962 177853.6579 10719417.36 10490601.54 13732965.27 12539354.22 13691110.6
4,5-dihydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl hexanoate 10481206.25 9011875.214 20851857.42 19274611.13 34833253.73 31970082.96 9655047.356 11095955.92 27622648.72 25019507.45 53407105.26 50968301.16 10067060.62 8431864.694 7297967.651 10833298.13 4377777.449 4625844.325 60113069.85 56813485.16 14909200.46 14543831.82 10146820.45 8758680.663 29288313.98 28837346.49 29123895.24 29192184.51 82805182.79 72168350.74 17280715.62 17837719.67 10735771.6 9608067.397 36840941.49 41450592.02 6069314.867 5624631.048 17322399.51 15806030.33 90326.98972 91796.43983 124002.1591 91937.76976 100865.0177 11102992.04 11278028.78 10474387.58 10022622.33 10506049.81
trihomomethionine 16085173.05 14713988.28 53686945.32 51392943.46 6788395.897 6618823.852 8220983.075 8125759.574 29811055.02 23169394.52 14077317.05 12469021.29 10877137.33 9773351.432 79017805.46 62392343.86 15625866.23 15411206.82 36881719.66 33145282.64 12958063.5 10687391.18 11298222.55 9607546.103 29634946.65 28264892.08 7122264.437 7301656.828 40372417.51 32849156.63 68844756.31 65115484.61 33834789.09 31551723.55 39272751.75 39158722.73 38833336.19 32602874.68 76407454.88 72227840.45 132405.0833 143754.2708 110598.5559 59121.70055 187799.1856 11002934.75 11022660.14 10487034.5 10433480.43 10464164.87
2-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-6-(2-phenylethyl)benzoic acid 9892922.892 8967801.017 13335430.85 12229430.44 6099631.608 6146125.911 9781469.848 7917065.048 11210614.62 9213708.986 5427481.34 4522748.156 7644010.691 8494881.58 7743969.929 5984686.747 9138723.567 8029163.847 10260526 7418190.484 10457932.69 10015522.53 6502931.804 4988815.995 12031438.51 11786327.24 6410941.681 5913661.856 17744506.17 18225880.18 75679895.9 69737170.35 26797381.33 26130548 15809433.85 20185996.91 27626012.08 24396739.24 18990618.03 10041195.5 4331680.607 3833856.632 4693859.706 4253485.058 4214486.681 6532361.262 7099627.496 8527014.514 6880964.19 7215258.293
Nopaline 12267875.55 6818676.011 22162161.53 7576453.584 11974869.41 13228404.93 4841658.058 16128676.57 22705964.12 7234271.301 12594646.13 2697136.037 24247336.06 8703121.265 8438902.466 4419282.751 19470639.77 5370078.972 8746604.308 7540236.903 11331087.16 3847259.086 4085998.182 3548001.411 4740818.976 4047044.901 2646470.459 6653950.869 7080930.269 10707749.04 67351738.36 69216110.79 42459053.18 86573640.8 80159549.48 83602467.54 79534548.31 93015815.69 80258555.7 85741928.15 228163.9273 152542.0667 307841.0541 171895.1341 196875.1309 14397600.96 8708370.168 9447295.239 7987906.962 20821118.4
NP-003672 16895996.63 14090845.65 13038706.15 10704614.97 79830809.01 64683177.03 31456494.04 25668517.06 11966462.31 9044174.395 45400697.13 36406221.83 24142121.23 18373231.78 3052119.872 2752271.384 36056014.06 30249291.31 7947704.143 6685385.64 9984304.236 7483060.625 7065875.967 5353875.382 43801863.09 35556509.77 10579770.43 9354679.387 3450932.165 2549599.961 49154441.59 37497033.34 6979841.256 5460102.532 4165379.455 3553284.316 5038973.916 3563446.212 13327207.12 10581724.12 67653.18894 63106.02621 119140.1435 68102.32589 125628.8633 14937119.81 14498456.51 14343136.13 14733019.29 15208271.88
D-(+)-Pyroglutamic Acid 1704057.094 1392051.921 2608551.433 2302882.978 4444236.145 3696796.498 1313382.896 1440724.2 2726868.589 2738945.528 613433.875 639244.1752 1621025.677 1373709.626 255907.5411 679658.9753 532569.7369 2674773.637 240330.7868 2138819.22 4235905.535 3832176.19 3883305.087 3405572.11 3002297.225 467064.7435 3144924.961 3140433.809 490649.3078 481404.8728 26537201.36 24966027.06 20608174.09 14448030.1 75315668.45 72678627.15 43479179.94 41014777.61 3412494.736 3168184.837 894341.0115 576731.6022 31493.59152 618818.3092 825001.2739 4470547.686 4168520.561 4167858.958 4627256.183 4807710.172
Methyl (2R,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate 7723690.946 6896749.623 15842959.85 14099963.2 7465485.809 4191739.348 9809663.142 7993826.508 9032556.872 10608540.62 4000362.615 3381428.488 8811143.394 7536846.728 11218231.73 6082774.319 11731510.69 10037775.06 9749481.5 6575000.407 6446164.1 7429801.61 8900057.983 5306974.193 14132453.21 14752726.55 6601069.277 6610840.879 19473810.44 17023205.41 33155146.78 33679313.22 79685048.47 51682729.06 11460008.12 10909784.94 32551091.74 28649234.54 15690578.53 15705090.99 289339.5447 227199.2902 81919.63449 201113.1377 244020.6865 5676219.572 5610208.317 5619466.291 5768078.797 5742808.892
Adipic acid 45322529.68 43295873.58 36876693.23 33836439.47 24655699.34 25788102.58 15913662.53 15860646.79 31586943.02 30134374.73 32730582.55 23562605.48 41704911.3 38644534.52 22724601.25 20430919.64 22250708.92 40121964.2 40719461.4 42207827.63 73532149.3 23452938.15 63096209.42 44659423.89 78393204.79 60793196.06 20874154.34 19186308.19 35823021.52 26960499.11 62538305.01 56968616.48 66830014.74 47375848.35 67171105 62996975.52 54966960.01 51003222.6 39957046.67 31725235.14 422998.9653 597472.5268 655610.302 455223.1751 429309.3328 19588562.78 16947896.78 15430710.76 25213230.91 23027886.93
Alizapride 2905571.37 2654764.077 10741174.22 9803563.699 5266491.468 4651589.175 4389795.013 3678412.905 8733786.724 6875090.14 15102679.82 13306119.08 4174624.99 3584882.173 10534386 8757827.672 16735280.57 16456010.31 6561438.304 6033511.69 4421862.16 3745214.266 3221636.172 2671057.369 3636694.697 4076244.457 2323741.401 2268698.807 15944361.92 12555493.08 77443206.62 69584159.15 29065615.12 25986158.05 12701370.39 9728515.409 23715170.63 20672909.6 22596851.13 25696557.71 33046.42452 34436.34474 40931.68874 34857.28582 35083.41997 8049605.808 8103764.913 7854994.315 7920606.868 7756923.129
Biacetyl 35203590.55 28373135.79 21234692.94 36953659.05 24578016.72 22458866.23 9546490.663 19268604.98 12613163.87 22130860.98 32619369.61 20357957.52 22976723.09 10349048.81 17915472.82 30971212.14 76393829.87 80847713.98 22643679.51 17779216.14 10004597.37 36921873.59 23553702.78 20195630.01 27866015.44 37748655.99 10179713.13 28929347.26 38368134.23 38178574.05 3893458.171 58769448.03 38476309.01 69285699.84 57675026.4 44695475.82 51175489.95 2136272.713 57361011.87 52118658.56 2330923.838 641669.2945 93886.32128 2958789.11 111474.6366 21403516 21047498.9 12128233.03 33989564.34 14922813.38
Paracetamol 9190117.598 7804273.331 21642564.89 12948271.09 18777979.48 18925328.64 19681118.25 17248849.71 16579279.77 15968574.84 11296209.96 13864462.24 15516168.02 12907051.32 15253407.41 17317150.59 15158120.02 9269416.908 18532941.47 14908975.93 17765411.45 3319183.245 8379923.251 8190362.079 11879513.22 11719866.43 11789840.32 11800099.35 23239677.41 22670044.35 73102543.86 59431296.16 28507150.35 28237975.17 53462844.55 44266118.93 20062111.72 27235742.16 41557002.6 41582118.31 64788.8527 124931.382 331740.4579 118938.1471 210703.3276 13155742.42 12326759.41 11882554.35 14222616.39 13303169.61
Bis(4-ethylbenzylidene)sorbitol 34182476.55 30825158.56 31090491.76 29722646.52 28914084.18 23876310.09 42318472.18 42936356.73 37952385.68 33472997.95 26763193.63 23965049.7 44754423.71 39873051.24 35731812.61 33262133.14 25124213.75 25281368.82 35604647.87 29842720.27 34982306.42 31074079.74 35075863.81 28618193.76 58636340.05 59541915.51 77311879.45 72601577.36 27640559.76 22906031.38 54623461.4 28248491.29 33430235.13 33323592.46 42229586.28 45872868.6 53006999.33 48739246.08 60245155.12 55890132.87 23064795.9 20783401.21 23563378.3 20431753.82 22294581.83 49298717.59 48824274.33 46634061.76 47207471.68 47782921.64
(12Z)-9,10,11-trihydroxyoctadec-12-enoic acid 3421813.155 3149087.717 1595872.762 1692395.657 30614925.09 26822222.51 26847770.18 23083953.04 1803046.728 1191911.662 10141754.67 7914118.213 12653549.35 10210305.4 2545027.81 2916329.902 75572064.04 69638857.65 2923819.56 1599697.988 2750361.896 2070573.995 2019890.449 1348160.319 5845224.079 5744424.919 10348584.81 10551694.89 1300550.092 845986.3125 2081375.655 1773205.884 359456.664 955341.7968 2469211.896 2228890.566 303156.6875 1934664.849 2049666.894 1706234.101 600747.0094 212019.4349 683048.6213 585231.175 220137.5864 4319107.697 4464221.7 4825390.365 4251915.683 4527230.925
1,5-Anhydro-D-erythro-hexo-2,3-diulose 27937104.73 23369079.54 44165445.98 46741566.41 37601605.91 18099073.11 23164356.41 19005245.23 25414041.83 25823398.15 11874619.77 18509703.74 38541945.1 35124966.03 28410727.58 19432425.85 30499227.76 27258248.17 29357378.51 27828399.11 42091214.87 34498115.39 30833562.9 23458459.37 51589046.23 43011717.7 39483265.93 32826211.49 36119005.15 28699457.06 43754423 32154223.3 48232597.36 46087336.05 73935673.19 66932246.51 25736124.46 22923718.83 7084922.276 9696371.124 12855448.5 3418975.79 34553435.33 12839039.66 13879704.45 28155273.31 33515273.84 33426305.96 31914040.76 22612216.6
Metaxalone 3472454.166 3328733.407 13201371.85 12796265.73 2645391.831 2496986.845 4812782.462 5886370.491 7536633.24 5186447.739 15311903.03 12799474.91 22466118.34 20970206.87 18865055.69 17622137.7 18330787.23 15787164 18882618.49 4361197.196 11133623.31 10251501.68 4212626.198 3614752.147 13325930.41 12639939.37 2521219.131 2218857.219 18039029.39 15678023.5 66139398.06 74746481.22 41245960.9 38968712 51323626.26 51244410.54 33736116.27 31617169.18 31327351.01 29711974.75 92676.52713 86654.43135 144664.7992 110406.1797 134614.6236 15973060.24 16034893.54 16792478.02 16386912.65 16596559.21
Zolmitriptan 21615342.7 19146432.36 6785151.383 6235300.933 62480721.91 54416885.25 76848555.61 71438715.98 23693802.16 21773072.71 4454624.068 3412521.457 26320406.22 23515326.08 19802551.35 16750093.72 42648176.04 41492472.87 5061059.844 4792950.346 41304680.46 37048073.43 31575127.74 26410436.16 26101110.09 23614426.37 60633431.78 56508794.93 1258447.973 895066.4182 1886860.025 2634201.093 730353.8079 1161855.667 1662844.753 2203146.751 474517.2701 454315.8632 1697526.659 564138.854 32818.06702 33393.65756 39155.56671 31474.37931 32006.34895 8405126.827 8135671.339 7897254.646 8082469.078 8452471.695
2442 24620050.16 24197793.21 13205612.38 12188277.3 15812288.15 14873767.98 15516626.75 11353842.12 5870873.881 8771414.837 30836247.8 24911451.27 14941521.85 14040854.05 10964515.51 10717130.17 8539274.039 24575281.67 27807983.35 25148540.81 16465967.37 13445665.57 10763527.14 12542370.21 33605065.33 42392561.21 18933762.82 20236012.58 14461417.42 11177747.86 10440287.79 70362089.56 19814361.55 54467019.47 75931058.83 27091631.14 6961790.409 8139800.237 61193004.45 61639695.79 1760250.613 734293.5563 1825988.605 1916952.955 1646741.01 16065026.52 16539989.43 16578615.67 18849156.74 15602048.32
NP-019811 10840209.71 6794317.239 21112795.45 21402492.25 694762.4257 1203894.714 13259067.11 12027168.4 18608831.22 16296885.69 819512.6411 388866.1952 13974159.97 13107432.69 9543975.097 14228206.5 12149252.67 10697117.31 16361198.27 14830464.99 15068858.17 10868848.94 10998199.9 10197342.88 21199657.49 23579375.57 735790.0058 330799.8672 28014837.4 20247753.22 46725853.7 35098007.82 1058211.529 1317231.172 65633552.73 71930996.32 34492307.71 37548372.52 40731622.3 34899187.06 167821.1355 241443.9428 515351.1507 362277.8826 180387.3413 8929513.713 7707652.098 5694615.65 9669887.302 8134761.263
3,4-Methylenesebacic acid 43763464.03 29190897.57 28756640.86 26732719.71 44759650.71 54549467.54 43864379.87 43487653.11 59609332.36 46188687.13 63126653.34 59720540.31 46466846.82 40285058.51 27619572.48 29823756.86 68715704.24 61312540.06 40442990.45 35341310.44 35645697.77 30185066.12 25100771.31 23291240.7 71717113.07 63993039.94 13252787.59 15482399.04 24499972.28 38547339.86 66551736.9 62793478.62 42380844.71 34216554.33 52832431.6 59442244.57 39079208.07 32305187.93 75406913.03 53906254.02 1302040.763 1903695.919 855076.1444 1804573.387 1321346.136 14676748.33 14609734.27 14707755.02 14469301.45 14844632.01
dihydropyranone 3984410.442 8445161.527 7726183 7780573.97 4233531.849 3763302.236 4384458.498 3342438.001 6624183.662 2392037.025 20419361.91 21317875.87 7170038.309 7245885.685 7310560.67 2858799.732 77642907.32 75142014.41 5552058.941 5373531.493 9826494.859 3561675.545 5735862.544 6113377.22 12600283.77 6623387.943 6419099.128 7969153.941 2505592.918 3654680.764 12487950.02 9665259.262 6631635.711 6514962.561 12904224.05 13482293.11 5724552.735 4367977.305 9845684.245 5806037.421 187867.7641 327696.8844 2560670.206 250750.4154 262574.214 3830912.457 4062253.185 4272661.306 8025396.111 3842467.353
[(4R,6R)-6-(6-amino-9H-purin-9-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanol 12425648.08 12369350.55 5657861.738 6108524.071 19555604.26 16982523.55 8298922.755 8968197.993 8493061.121 7644171.845 40663388.35 37482735.86 13799273.46 12025978.18 5572477.478 5247959.361 16756613.89 16411230.8 7840529.419 7340184.277 8252321.862 6130896.597 11836672.66 12118049.47 8105546.757 8237102.119 2358567.88 2175526.848 4579098.219 4883547.173 34210136.48 32551599.26 25512137.08 22600874.56 51727379.95 49849122.98 70477581.67 77755816.07 38685767.93 52591271.61 29384.98094 29120.53434 36236.98481 27970.23811 27915.14547 2485702.011 2756777.227 3169104.99 2839826.519 2599257.123
6-Pentyl-2H-pyran-2-one 29483486.4 30059472.01 57663587.81 52734683.6 53110264.33 47963874.98 46444031.93 41810827.71 33091355.66 20699062.87 24027293.72 20274375.71 47363741.87 51580226.15 32920143.07 38500175.39 26814455.84 12786937.76 16390084.69 15403223.82 62958777.35 57884417.29 25744102.05 23219871.77 48405188.03 41525061.37 73078420.85 72255849.95 39213324.88 33575555.49 29005792.25 23016819.96 23445920.33 19424569.38 75277864.47 65588111.28 11836912.6 12838949.67 26950112.06 23770718.69 8642878.023 12329518.09 6502535.685 10093948.89 9181353.141 33415684.1 36501655.38 39749084.83 32519508.24 33590797.17
pyroglutamine 6754581.725 9795929.662 8614730.688 11600640.63 2876209.503 2599565.782 5287228.212 5557528.316 68058374.09 8821808.679 57273719.69 57185810.44 10727207.08 7783697.45 9731427.296 21738777.82 6065375.616 5877123.339 5290657.756 8834629.297 4892583.283 6791652.934 5213335.86 4523959.355 28484901.45 17618361.69 2613331.327 2392555.449 51955894.23 16541715.57 9049782.316 11150305.02 10795542.63 7183968.661 8567236.921 7798354.874 9201852.146 7620964.229 7220251.068 7068957.468 1086875.577 440401.5046 1031069.527 1129992.438 1158647.846 13152162.09 12496943.16 12914123.66 14190333.48 14500532.05
fagaramide 820225.1973 838715.1901 978936.5481 823983.6506 829212.2732 950708.1578 963493.0522 564600.1748 2437303.017 1354083.162 326628.2417 409605.104 668871.8716 585041.7197 244573.5417 191501.0848 1088009.387 899605.336 198855.0426 757807.6526 1871778.409 1766727.82 736513.0297 559399.6681 701537.6262 548507.7126 195124.1504 189679.9249 718504.5207 745167.466 24145142.12 22645569.92 4106283.678 4473406.373 75645809.37 72854902.2 8884099.275 7831779.837 2220642.138 1844128.555 156401.8995 134832.9714 127238.8538 123292.4455 118466.1661 2146869.046 2408930.495 2528579.003 2047392.011 2011489.43
N-Methylmescaline 4903286.92 4260767.506 4906152.622 4547969.706 4884373.957 4221425.26 4182217.946 3831179.73 10669674.47 9656428.285 5274919.077 4768622.106 4020389.251 3562723.612 3851035.593 3338394.447 8961574.521 8299640.721 7508307.339 6853333.854 4488241.272 3813738.653 8761022.342 7370111.253 11012406.52 10265604.48 4174143.138 4030211.881 9234936.134 7312427.53 72950420.51 69956678.43 36014001.2 43300660.04 31760788.58 30928083.19 73326606.38 60816905.49 54398729.3 42658268.28 445414.5387 399840.1383 453576.8262 413333.2001 405073.7176 6327463.946 6300103.954 6538294.187 6325773.936 6580438.531
(4E)-1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one 17107230.35 13992141.7 21192650.47 19053511.81 8733303.969 7234296.855 10543201.69 8368630.499 9648324.208 9750634.9 8768139.44 7531601.338 13133964.27 11599988.7 10739228.86 9574154.332 11158614.39 11397113.63 9599649.684 8774607.041 17176029.82 13589993.25 11737345.28 10114827.06 19232304.34 18472306.44 6387175.938 7677865.877 20914823.45 16318607.9 74215094.5 67964859.77 23605239.19 21348183.99 55091832.59 48049106.44 18394602.88 16316914.45 40688908.17 36237130.59 6767040.928 7989926.022 7048915.62 7558957.844 7041261.82 10314196.54 10800511.26 12569699.1 11390321.24 11703875.15
PEG n10 8845818.248 7743413.742 8938409.17 9675113.003 5963532.273 5696428.904 8241904.465 6793979.211 8423510.494 7499947.708 5593278.078 5154484.874 5722870.937 4619014.994 7923339.638 6862020.595 8144293.386 7133818.565 8081870.675 7053942.735 7688758.657 8005475.913 8339114.153 6887448.762 8280915.497 8477749.614 5530101.621 5049525.017 21167580.22 17627740.67 66989783.93 68491937.16 26063141.75 26397634.02 69021491.04 72495813.36 30469680.98 30096704.79 47490994.39 46897162.04 3096533.841 2446985.561 2966992.581 2632689.942 2549348.618 8487350.535 8533064.592 8339875.45 7895430.986 8234977.193
Taurocholic acid 12868302.95 9243627.643 631422.032 353685.477 494115.1205 559514.6446 753914.5363 404361.521 10308064.38 8614542.948 802757.9254 788673.1841 293521.9272 428472.6531 349932.2079 412724.8534 3576938.897 2905719.342 3610275.27 2940381.233 929196.5687 529297.6667 25737687.53 20617590.63 13421157.95 12393562.48 1011173.9 1005372.624 421457.2464 436949.6674 10806202.56 9546120.784 1743435.995 1490733.291 9146726.894 8122848.933 80087897.03 71431074.68 57358805.39 51616039.33 270302.8145 248704.6903 328604.5077 219157.0024 296740.236 7589030.18 7732225.957 8419135.464 7818511.306 8040556.563
4,6-Dimethyl-2(1H)-pyrimidinone 13061109.88 12290545.31 24132997.62 22936268.34 11467218.42 9869813.052 3680134.387 4376011.266 19376270.92 15265188.86 11214207.08 8926741.974 3930694.636 4086915.459 18814772.74 16413384.22 11361180.1 10729193.62 14397828.94 12987446.41 6707087.76 4723397.122 13345607.67 11165783.94 21395798.66 19036402.77 12853809.02 12332987.43 26183010.62 20885830.91 49062888.65 48020230.39 56597277.11 54016033.1 14730860.01 13132027.56 35348175.73 33809585.24 74077039.58 67952404.45 1316110.887 1151252.812 1273476.776 1347000.861 1339969.567 8877322.401 8789385.354 9418890.845 9229300.71 9569340.859
Traumatin 44812663.11 40882799.63 43637820.26 41062385.81 37486446.39 32360825.96 36477375.99 33097138.44 31257738.44 29159818.35 25320784.43 23470499.99 24125562.48 22631697.76 21772187.98 20185921.44 23081657.18 18200543.7 22756582.04 20005866.8 40617872.97 35216244.26 35841826.33 29031168.48 40693487.09 40497015.76 72569424.39 71471950.8 30344938.3 25151876.31 21748089.42 20595831.7 21510442.14 21420540.73 21607557.89 20258808.87 22366904.38 19014166.65 16815310.65 16099118.43 25116915.96 27198885.77 27413867.43 27938528.47 26409274.32 34695162.35 33930197.92 35746859.8 36662104.62 36989829.59
PENICILLIC ACID 14432875.55 13894731.74 17582130.79 16555947.36 21885218.27 13295433.41 15875804.72 14644848.66 27937658.47 24716129.52 13121888.79 11831397.06 13911073.02 12697880.15 27246655.65 30960402.09 14117125.08 12883232.35 16930501 15876711.16 15069071.47 13796928.1 20248953.11 16885209.27 31233729.54 32468331.37 13826596.74 14492038.22 21795550.45 19145085.22 59712964.18 49441842.91 37423417.71 30599261.76 65370617.33 70766191.17 51547926.11 46299665.06 46140952.54 43819729.73 917179.5701 903248.1952 897969.93 925573.5664 906316.361 12438354.71 11219104.9 11869543.76 13959781.72 14393806.62
10-Undecenoic acid 17394231.24 15011069.04 8632874.604 7497785.724 10462939.94 10987703.85 77301959.99 65572831.44 17352618.42 14477179.26 3581737.719 3654845.95 60050237.01 53625057.73 3999858.395 4186198.361 7502174.004 6972985.334 7976299.121 8848169.397 36088896.54 27099413.68 27254179.16 22827607.16 9861844.288 8063875.794 14318830.56 16071051.87 7168370.528 5905737.281 12218021.68 10616847.28 3602091.219 3970429.506 32330546.34 26675258.45 47278574.2 40613837.39 12691390.13 10751588.48 5269244.688 3045192.169 4929901.628 3655021.821 4289063.655 15808592.33 15449403.46 17749792.65 17838267.78 17527210.58
Nordefrin 9556170.497 9036996.761 14639463.11 13566820.66 9845288.634 9718632.736 8632038.159 8976869.266 19638281.06 15555246.52 13753781.4 12880226.81 8942349.517 8512699.966 17415845.45 15043524.77 15214305.35 12906294.62 12086418.66 11717767.97 10336752.76 8834621.347 9576695.932 8667051.388 18813813.05 17317474.4 7456625.488 8393873.603 15589947.09 14317032.19 54621298.04 50127172.15 25614815.88 25844386.08 40635554.96 39461277.83 42948187.08 39374532.52 75025314.45 67678021.03 321555.5777 141255.5411 490227.6137 243958.5907 267299.7295 10395300.72 10683081.6 11983440.56 11466189.61 11293222.53
(2S)-3-Methyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)butanoic acid (non-preferred name) 12346720.54 11470357.7 22624396.98 21356930.38 15898554.9 14140655.19 17159323.69 14164221.43 21823155.48 17877547.74 11183565.29 10575353.98 20180605.76 18333346.43 14177577.6 12274073.06 13855120.21 12035776.6 19312854.47 15916874.2 20343217.44 18050733.86 13235448.55 10147435.98 19315247.93 18215252.67 11307648.5 11332576.91 23095164.55 20158728.74 65121274 63645111.76 42122504.22 39403089.99 78149846.64 71906718.21 26064488.42 24661776.57 32507353.87 32123884.75 78862.37296 234731.521 256393.1533 28202.98267 242034.0798 11115502.13 10832954.31 10115175.12 9810539.485 10920844.32
pentabamate 38701865.1 39816719.14 27790108.29 21087777.41 3757038.233 4606066.825 28974123.83 37717520.46 25369298.79 25157273.31 37123053.8 61185012.5 25662292.37 25066779.88 30147872.41 18629125.59 15538531.31 15526992.16 24507351.55 21760096.75 55059122.19 37917630.98 71313389.19 85652352.36 58843061.02 52953636.29 25414310.8 24611614.44 17953020.68 14235416.79 48329301 63772428.76 58681146.37 21973995 35270704.05 34187002.96 54328584.09 36725155.84 37720994.81 40734341.14 164296.7969 334375.6963 172549.0097 371286.9294 196772.9712 34036396.06 32168613.37 24221115.49 20866337.47 15419049.41
Cyclohexanecarboxylic acid 17316446.27 16727545.46 33510385.78 34137533.87 9796774.223 8366000.571 11587043.38 11493841.14 26970550.14 23677047.11 13541321.15 13123577.14 10998413.17 8963891.89 19840051.5 18343689.37 17978627.15 16862359.32 22283567.76 19374812.21 15383435.08 14360713.66 14042707.36 12781522.77 27621645.06 30302427.52 14843869.12 13173809.17 32710099.26 26821060.67 70722730.46 63391301.15 30676439.47 30855733.04 35350129.91 37048975.8 49780153.33 43609483.82 61956831.45 56506493.88 1505610.974 1277766.72 1413536.356 1428277.659 1436623.023 17168608.01 17418586.47 18091885.4 18343023.04 17550687.73
1-(Diisobutylamino)-3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-2-propanyl benzoate 3839196.745 4249992.086 10818005.76 10685265.02 16836253.31 15504709.34 15831440.01 13150487.99 23390774.28 18271875.58 6102247.973 5728839.32 7300196.607 6206901.954 7339183.692 6522387.927 10410271.04 8128750.04 8356532.1 7545850.806 10499575.5 9647559.14 5606799.321 4136165.905 24272901.63 22537669.28 9381381.496 8387762.33 624565.2655 337831.8397 23255971.44 25791432.94 35662395.27 37163843.65 77866427.51 77020109.22 11101061.79 9853893.728 53358868.31 45364072.35 44884.92641 88456.12944 98451.67342 40471.88744 42182.25254 6043798.58 5772740.81 6810145.795 6658196.967 7086587.883
N-(4-Methoxybenzyl)-3-{[5-(2-methyl-2-propanyl)-1,2-oxazol-3-yl]methyl}-3-oxetanamine 7197866.143 6730362.496 14397763.98 14500916.65 15610976.22 13864164.53 45639428.63 43653120.6 26372999.55 19733849.5 8359149.984 7140056.214 20601447.36 17543571.88 18616227.74 14833898.58 10237318.99 9478471.994 12164404.47 10519719.42 28178568.34 25714882.36 21356407.66 17663180.31 48106176.69 47698917.63 14436460.3 14449183.94 3759353.918 2927708.171 45046354.69 45003205.42 46468687.84 43808104.08 58876761.32 75876400.13 5645314.489 5296258.29 56010710.52 52043291.48 38029.47855 33610.39471 47739.12436 33964.28698 36502.37862 9491122.96 9600566.432 9700051.827 9531351.48 9478211.527
1-Isopropyl-4,8-dimethyl-9-oxospiro[4.5]dec-7-en-2-yl acetate 4331881.018 4373659.962 2354047.824 2394123.436 5040257.371 4181239.322 2108610.66 1988201.604 1905085.578 1929941.616 5961676.758 5745493.026 2475700.317 2621533.793 2150685.535 1796412.562 8175817.314 7759879.119 1583873.949 2421256.81 1986036.019 1467991.891 4136695.383 4515596.573 1925545.266 2326305.336 3503546.869 3347609.561 7835202.928 7217627.66 69178106.57 65469354.76 13187553.6 9795729.665 5050382.734 4673329.647 3468526.961 3266658.274 1506314.679 1563211.014 157490.5805 132955.7762 94156.68009 162469.2169 169053.513 4301172.989 4324798.422 4505627.295 4805357.47 4398963.316
D-lysopine 32100429.43 31368091.37 23903183.56 23230968.8 20493524.95 17830264.3 35028910.24 31385817.68 37864053.32 31776877.9 38791241.77 34786081.53 34273543.37 30903135.9 11457514.81 9679820.811 31522208.52 28026697.62 25377017.36 21568822.18 36977488.05 32693318.96 15436495.2 11388047.86 67197610.87 67404020.57 13583386.56 13270528.62 15208956.37 12955329.89 37701665.97 36333138.63 23557918.78 22185509.57 48668037.36 47079012.79 43088793.89 39853176.72 59323333.1 58235325.75 375825.1708 202415.6526 393345.3617 319695.5168 279718.4259 13363558.67 12707397.46 13219215.87 14247560.98 14377187.55
Streptamine 7211927.467 7065481.12 13545612.93 13650310.42 5554961.666 5083159.479 10099475.29 9977198.051 15787363.87 13202368.29 5803647.915 5549728.138 8042998.629 6589629.224 11723290.94 10052114.89 9021250.796 8254968.522 11969238.42 10316853.49 11213400.94 10394511.65 7776206.2 7021241.942 13460249.55 14173779.14 4712003.596 4615854.532 14667612.23 13433031.98 56333785.2 53467955.01 13882029.14 11297401.13 12364831.7 15698448.66 33556062.15 33148060.63 67580584.16 46090972.05 423210.5399 408702.9557 662439.9324 706775.6478 530906.9578 7359344.424 7704119.154 7653423.06 7509632.613 6950806.336
2-Hydroxy-4,5',8a'-trimethyl-1'-oxo-4-vinyloctahydro-1'H-spiro[cyclopentane-1,2'-naphthalene]-5'-carboxylic acid 14343919.98 12268988.82 5056080.169 4889877.906 45973647.12 35347146.17 19121814.44 13528682.41 8951300.639 9073886.603 21149200.43 18889577.45 27799905.64 22827875.67 739463.7317 798682.3304 69074520.19 53362297.15 5076602.221 4206460.911 10299785.52 8896358.447 4449451.79 3431013.57 31177949.7 27713109.97 4973052.575 5366416.629 1431075.349 1089088.675 4041223.447 3305082.34 681559.6347 478190.7646 6421256.677 6094333.722 911191.6817 319541.5847 5011870.565 4479167.164 411800.895 315637.0872 455600.0204 402090.8011 608939.3022 5400559.818 5370064.855 5637215.023 5645478.386 5641489.504
{3-[(3,3-Dimethyl-2-oxiranyl)methyl]-4,6-dihydroxy-2-methoxyphenyl}acetic acid 1112723.568 1026531.448 2679980.339 1770546.439 1116829.438 957734.1447 1032056.53 991901.1059 1321937.903 1103064.79 1226189.207 1149489.166 1078343.022 998732.4461 1293773.332 1301886.898 1515182.665 920345.9754 1338782.891 1126057.773 1484036.2 1175726.156 1876747.535 1457433.481 3701264.456 2656159.985 1856226.402 1315641.526 2960502.289 1927100.183 67851955.88 62890187.87 3724838.561 3685538.253 10921731.66 10003268.41 4260937.193 3694647.988 6645030.159 6189106.817 345872.8408 363815.0755 247063.0678 250478.5218 350693.4288 2135298.179 2081537.566 1992276.575 1823363.633 2137816.441
Tazanolast 25225146.13 22720940.21 38171229.24 36958167.22 26485468.97 24884913.34 30754478.58 30203135.46 40948922.41 31667900.97 19492055.9 17162824.72 31875047.58 28886882.26 28606519.99 24803449.2 19693904.3 18752976.58 30739547.1 26682701.1 38800340.88 34766557.38 33378454.19 27823000.59 47745083.83 45831649.58 21940740.6 21576516.85 35368109.31 28987411.2 49814061.69 56066884.97 60839135.38 56300173.22 63759778.44 52734207.85 52829690.87 53202517.95 42503575.26 72463087.22 38690.09765 36422.03793 44671.59909 35635.97558 37414.35641 19930703.3 19609033.26 19525431.29 19224018.05 20186462.92
(4E)-2-Amino-3-oxo-4-decenoic acid 6258791.224 5923852.792 7005563.344 6372410.458 3812939.065 5408883.966 7572777.813 6954304.265 20932535.05 18561623.17 6700062.552 6452851.41 6507397.491 5798853.434 8348303.04 7396301.703 10397323.53 10174259.78 9111474.568 8157643.886 9553800.36 7640004.091 9143030.345 7897096.597 21479046.45 20908575.81 5046384.434 4751771.758 11809886 10062759.33 62994096.59 60806600.13 33695476.66 30470867.49 59411854.05 57452972.97 74504438.19 67755222.22 74988824.74 70240987.77 34521.70299 39432.89565 84437.20475 73248.79088 66912.07006 9166482.521 9123173.237 9169027.477 8614212.513 9293647.963
Capryloylglycine 10916704.46 9747566.759 19984985.71 17045322.03 50858484.37 35326640.55 22383401.41 1666650.305 1811239.861 1862779.18 19818264.51 16886686.62 32661269.53 28659304.31 17957349.99 17579302.97 11797560.52 10072614.27 1263005.453 708383.3902 24697539.79 19305984.31 14292935.9 10311858.69 2154049.795 1956829.854 19643863.3 17531961.13 17671931.38 13938609.15 4571662.494 5185441.698 5771162.047 5505505.304 71029726.93 70499947.49 3934599.226 3313479.578 3741775.387 7487648.69 85771.64444 48399.38061 37092.51865 111725.4626 86885.59841 1012815.451 8588756.478 1442558.773 1095981.606 8588756.478
DL-Phenylalanine 9262956.874 8758234.597 14303319.85 13250336.42 9573725.406 9464622.649 8340486.944 8700978.846 19340366.31 15540406.16 13159991.12 12061427.14 8555699.711 8258137.967 17118094.69 14756786.52 14993543.79 11276464.65 11850975.47 11477340.69 9953472.856 8477760.602 8924651.022 8285965.477 18279259.42 16803288.52 7204509.392 8147494.266 15137574.39 14077175.2 51861833.53 48713091.94 24791400.07 25538962 39840738.68 38827238.65 41777065.78 37797685.66 73641795.22 65762526.98 288190.1837 186225.7198 459252.959 59530.85478 265343.3423 10095397.08 10354229.3 11691139.87 11033246.04 11052911.42
2'-Deoxycytosine 27558986.69 1553619.127 21443767.34 15230940.08 29249545.66 12774245.2 5054454.179 9277300.764 68914479.81 3572770.952 7998912.8 13883253.97 18799112.06 8135003.508 21901998.43 7624903.285 16023968.01 14801933.36 17151283.22 17475265.74 25772887.56 28361665.41 66121256.92 24246597.66 23409585.26 25025804.12 15931497.43 4668459.919 36721349.19 5060846.465 19047702.15 20492190.17 18673930.25 17195347.91 16484768.48 5552541.812 6183520.548 1356227.668 13847964.69 1645574.142 15158764.04 17602042.88 11363015.78 18219485.25 1520220.863 24470355.65 14083548.81 2037857.484 6165663.761 2037857.484
6-Acetamido-2-oxohexanoic acid 12066649.78 9375335.258 14825695.3 15019331.16 15410303.75 12984062.64 12543217.07 13869058.03 15468298.75 14801225.18 13293784.29 9456889.309 14137390.56 13503451.27 17440153.04 14734690.48 13453473.06 13981791.17 10165801.67 11228819.57 18826745.65 14954549.58 13557272.87 13092391.38 16707991.45 15997218.87 12345856.85 12652518.96 19919261.49 17001191.62 56021318.05 59986766.32 50066130.34 48149579.66 67653356.85 57965621.94 44714033.47 42077486.11 30643391.38 29242680.35 442321.6918 178149.4634 877146.8494 410927.6216 647518.9043 11756964.5 12751345.52 14563549.22 11180300.27 12588433.38
1-(2-Furyl)ethanethiol 22794567.63 20160431.84 33392057.17 35967743.84 46196569.09 43565812.66 21859590.31 20504143.45 30247276.06 25534620.96 25555089.96 20063066.9 26690987.58 24053299.81 23961615.86 21145011.5 25157866.8 25055346.42 26552279.86 23500774.1 25451981.4 21743115.32 23462789.14 17633915.78 32045900.02 31133551.8 22175861.63 22106264.88 35680802.77 30667405.63 68588854.56 67835544.31 59960577.67 52282293.52 63085823.76 57132343.23 58272528.41 51818443.27 48217945.9 44128766.1 848726.7259 101161.5696 811129.4016 101247.6365 104859.6165 17903791.69 17788473.29 18904442.35 19360357.33 18975488.01
ß,ß-Dimethyl-?-methylene-?-butyrolactone 13446957.09 13136819.18 24356083.12 22542710.23 14433043.74 13611510.91 16481290.77 15345586.38 26938765.2 25670432.63 22965016.61 21302899.8 16460320.85 15927748.54 16409918.04 15391126.25 16582602.43 16926797.5 22196568.44 21749395.23 19980261.95 18479466.81 14139177.32 12394449.66 28690984.95 27193198.82 11780874.02 11375756.53 25477618.3 21493341.36 55067394.11 48683881.06 66883374.69 61880555.24 48607104.14 46110218.4 54796073.43 50933097.86 72710016.2 70331444.12 1010271.631 980863.4228 1105297.987 217483.9227 1098984.238 15159632.79 15219570.76 17606168.47 16378248.46 17313833.42
lentiginosine 1540381.774 942200.9241 1028830.802 1318027.703 2279507.622 2071093.02 1463347.064 1487839.701 1712994.151 651698.2342 783204.9872 677011.5721 806849.2366 913954.7709 709258.8245 774727.5099 1105424.345 690153.2207 1696802.667 737142.6401 2753161.686 3539528.819 7840345.346 7878752.697 2075503.653 2227091.463 1807925.874 1814257.504 3468200.109 4226829.007 62194489.27 69939483.48 7523573.314 9183029.223 31424196.23 30337187.74 59847839.67 57029647.49 19742556.3 20776552.11 38858.59267 156063.4712 238730.9885 129567.2588 148524.905 6660579.584 6626626.765 6574863.531 6754927.168 6645074.283
3-Methoxy-4-hydroxyhippuric acid 21456360.2 17497256.78 35611856.67 32004585.84 19112238.41 14833369.42 20302209.66 16210692.8 26456243.64 21209171.03 25394501.29 23381652.98 22445529.15 15106502.44 32429709.48 26478494.19 27408043.36 27889668.82 21390536.53 19706161.82 14538439.71 18938145.02 18298211.89 16844454.33 19123398.78 25747169.59 15468571.55 13415937.76 31142722.24 26081511.72 65959477.65 66928731.22 45600184.33 43258658.64 41935786.09 51228852.65 70100898.55 68814051.02 53009497.27 53502352.41 62466.0399 135130.2378 97562.28084 98420.48049 60980.6786 12527066.27 11250847.12 12523754.1 12142925.93 15038282.8
RI2735000 21272357.72 8925264.977 19507112 17979682.65 69588327.91 55482538.27 40932990.03 42468981.72 10013344.62 19600183.34 56736924.25 48501555.84 34020769.74 28603288.88 7906008.727 7179173.08 64220115.38 59973852.3 22707660.46 20572513.84 31604128.67 24773967.5 9263202.69 7231688.839 46884569.64 42835056.44 17029235.09 17785262.67 8220564.188 6894764.794 7662054.133 7199400.173 8547252.6 7790069.747 8090155.301 8543594.097 8739136.078 8559362.765 32107232.13 29454140.06 10007442.17 9924304.79 9304564.862 10162998.68 9738704.474 8505326.943 8263138.184 8743679.33 8868019.148 9155577.725
2,2,3-Trimethyl-5-oxo-3-cyclopentene-1-acetic acid 21819844.26 17356418.39 42788488.97 12012925.37 10633858.52 31810264.53 13880849.3 22848185.54 30624524.81 32353398.8 38700807.32 31177308.2 26780634.47 27759288.05 51942876.27 44131083.67 24828815.54 19757745.52 33631766.55 12733667.46 43810731.07 38523871.89 29903684.54 17066916.06 70906059.41 73384098.58 17450782.39 15122223.5 16173246.74 17366698.23 43260362.72 57547936.05 45292891.3 54718192.19 47254294.73 55535966.92 11631512.49 14147162.53 14645185.59 13738753.53 1874399.486 3061719.75 1086039.539 3348394.529 2798432.997 10516403.68 13698627.4 19015428.63 12843140.34 13700551.54
Lunarine 12124805.66 11226709.26 13748531.24 13580033.16 4591238.814 5957174.108 9674446.508 8782960.843 16959282.47 13870121.11 6773271.87 6133968.82 8346399.691 7396554.055 14383186.81 12987698.82 7434813.706 6526163.564 12476635.68 11185878.81 12090831.43 9354323.025 10377559.63 8049859.4 21478386.07 20930426.95 6914357.795 6373703.545 5161353.598 4359589.925 23459363.2 22175224.66 9085720.436 7388622.01 21707047.31 22079075.88 28221780.45 25184945.84 72088365.3 65146897.71 259293.2637 410402.2512 252237.2141 362142.0499 319901.84 5712658.166 5652800.541 6249389.923 5930702.063 6326759.789
Guanine 9846160.572 9588257.046 20038987.15 19730258.78 1976632.723 1898941.617 17085139.36 14991712.45 27868485.35 19190420.21 13297399.47 8774950.522 17855243.28 14895938.94 11701809.68 9475224.777 9036887.903 8646265.867 20513646.59 16818319.1 19818845.94 15977547.46 14907871.37 9967233.267 36158634 31692150.26 4766285.181 4060901.852 19060631.91 414220.0224 57989957.03 58538564.33 56090976.16 45154425.05 54790971.12 56331155.68 60378700.57 56991570.31 69146171.25 1219140.407 178139.4826 223302.1365 121303.0296 105584.7876 106162.9068 42718947.75 43789296.68 47708189.88 45538427.22 45563001.48
DIACETIN MONOPROPANOATE 7239384.458 8458021.824 4109787.294 4476098.58 10296347.02 9286116.188 3409732.562 2542020.315 4418093.594 3617479.129 9931793.725 8247335.984 3350226.15 3303888.644 4372580.437 2992457.927 10411683.93 10195970.12 3168482.829 2932061.137 6913927.905 3804992.669 11586603.43 9658274.246 6069210.978 5884244.655 11215517.57 10600287.16 4577485.081 4264509.754 18526694.68 18702966.37 65689980.5 65464307.54 15083776.12 9396827.152 37397043.45 32935768.49 11713863.04 12536609.4 105002.4246 274156.2336 214057.9076 259786.394 120776.435 6355062.707 6732091.599 5840320.217 4881187.357 4512577.366
(2R,3R,4S,5S,6R)-2-[(3Z)-hex-3-en-1-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol 19404484.92 12717109.13 42887510.38 38530669.11 51955774.66 48330757.62 36522399.54 33771824.06 8301000.603 8781595.498 16342418.55 14126697.91 47075694.83 40294971.86 40109990.89 35506464.13 11726536.16 12902390.78 10655911.84 9786175.22 43259362.55 36788711.7 15620293.76 12129212.4 22896758 24158158.31 46544498.03 46153781.62 27723164.91 19666217.01 11876766.07 12848831.07 39065393.12 30323626.58 69779636.71 71510384.8 12360844.55 9978267.056 34572127.89 23537261.65 1810637.787 1743283.88 518027.4715 824456.3264 1112422.402 12231168.03 12246325.13 13487599.41 16128000.88 13172434.79
3beta,21-Dihydroxy-4,4,14-trimethyl-5alpha-pregn-8-en-20-one 7978738.417 6635026.934 2407853.604 2021872.372 27830725.54 19855089.86 978397.0538 934120.3264 12049571.1 9994533.896 1614794.177 1399535.126 388669.8576 376406.7587 577551.0746 502863.3687 1621871.224 1383143.158 1368759.391 1308165.266 882257.6397 804436.0004 59938599.95 46127891.58 11248828.61 10391718.8 6830598.034 6916470.517 3079236.604 2397171.008 2228313.899 1539341.479 229920.0531 220737.1116 1015948.407 674165.447 13579870.56 10071136.44 7583141.126 5566734.798 125291.4244 116813.629 154512.9807 120815.1661 121010.1498 9684821.103 9482521.999 10068069.06 9318259.622 10394623.68
4-Indolecarbaldehyde 33915381.96 31123512.19 29500864.04 28587441.68 26921539.77 22546974.63 39282545.08 37641899.82 41573060.87 36312900.57 22313374.57 20475991.32 32970498.42 30375566.04 34498627.99 28639832.4 25132474.64 24522141.14 35004868.83 32197640.53 36128171.46 23274882.49 36804831.05 32324962.39 49736808.57 35728592.31 23817135.71 23138859.09 16455707.8 13386581.93 31067460.64 31278264.74 20359524.23 28896296.01 63059880.68 58647424.28 39387262.99 25300410.65 71335954.2 71511061.13 532932.7676 82332.27733 110614.585 66919.18916 99864.8947 22133011.61 21668360.96 21907783.08 22249899.8 22792501.81
Triethyl citrate 5608031.167 5561759.368 4017695.878 4314569.466 12618448.22 11313155.77 4118981.917 4332917.044 3712922.873 4253035.316 8661231.888 8235212.87 5093152.485 4821889.646 3000809.017 2796605.499 19211948.61 17773550.72 3616716.685 3467868.618 5197725.06 4351597.542 8113231.676 6908555.403 4654923.091 4746663.022 12159860.07 11472728.84 5128734.234 4277711.795 12798098.29 12088729.14 63787941.34 67821477.89 13976089.16 16789639.01 53765665.76 46456198.51 15454105.96 14758511.82 1710436.595 1936181.27 1742963.44 1880469.796 1735993.16 5788142.62 5691180.613 5446832.244 5600264.267 5641969.149
a-Aspartylphenylalanine 10269485.78 10033113.22 19530291.8 19207128.38 12672957 10186845.54 14672047.25 14540060.91 19966231.57 17222652.26 13976135.76 13647798.8 16016518.2 13895019.08 16926194.96 15368793.28 14800488.72 13382428.87 15432676.78 13783789.22 17047170.19 14916277.1 12857596.45 10864680.48 18386688.81 17582244.49 10296089.59 10172907.71 20870292.4 17908913.09 65656067.34 59223015.31 45691171.04 43762271.01 63188251.86 59260820.72 59094797.44 54423942.05 63885017.93 62658101.04 31233.03679 27866.32318 38454.95684 30085.29512 29952.89099 12013742 11730371.86 12091114.12 11646823.01 12632026.49
Ethyl methylphenylglycidate 29298144.94 28640494.47 8804451.5 16263871.66 36296194.97 30793219.17 25126032.54 25995541.12 35114110.74 37988589.64 33642556.18 22766906.83 16434906.16 14889986.33 31310728.82 33000748.73 29497154.74 26648324.88 32284750.39 30125605.58 17350918.39 12054535.7 30569993.06 23222428.96 23728008.67 24173550.06 27833813.98 23691076.65 7904437.839 14368788.72 28475845.72 33450174.4 35965825.43 28995461.14 53215540.67 41533871.65 54700097.48 61576991.25 73082694.94 61808533.98 196539.4084 640878.4154 649802.4413 659239.4149 722442.5953 14663101.1 15234696.44 17795089.43 16544176.99 16287726.92
3-(1-hydroxyethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione 13432799.29 12721671.93 18044945.69 17048635.98 13635545.48 11803308.87 12602781.5 11203352.75 20651450.24 13677825.86 14270700.59 10557830.12 16073985.77 12816802.44 14323562.52 11705975.16 17672949.17 15993390.35 13582271.59 12327398.11 17682310.14 14684593.03 15183531.16 11741340.07 15772461.28 18193663.63 11204098.7 10699688.32 21907769.06 21009014.25 53618881.8 51741387.64 41001990.03 39157138.68 68209726.44 65168195.36 58549379.11 51711035.18 41239553.39 44370495.72 395150.5378 324494.0196 563398.4307 406521.3415 70173.34596 12301420.09 12147114.93 12845173.04 12457708.63 13109515.97
2781 6025843.227 6748142.374 17742776.04 15785292.72 9880458.151 12317345.91 9588526.938 8472279.211 7276442.58 6637157.579 7494895.612 9445813.785 11033216.99 10012679.41 11639311.57 8717837.352 6195033.295 6542877.566 7192224.327 7206425.291 11865646.98 10308792.5 7305913.257 6637720.093 13292791.71 14379183.31 6036444.703 5320496.382 9161856.18 8115114.149 20855640.26 19193409.72 27830976.69 24770580.14 65036326.73 66455717.76 16728661.04 15794282.39 25096602.56 24025714.03 1101320.924 1410285.275 968545.9429 1423215.79 1197481.68 3757463.793 3612099.128 3554711.675 4295697.931 3843075.725
S-3-oxodecanoyl cysteamine 7982471.222 6266358.379 14534000.96 9107308.577 5341056.044 4633770.894 8036360.497 6476535.337 13095208.37 11137208.06 6359433.843 5558165.014 7312741.881 6076621.342 12673923.47 14792712.01 8720621.759 8978492.342 6376433.2 5819117.591 10212772.04 6578647.289 9086498.335 6435839.874 12579793.55 12285612.37 5813334.368 5865242.803 11146754.83 9208819.992 50835880.83 36399110.8 23607469.12 31499869.65 64555009.28 61090950.01 68793670.41 57174655.46 46455835.96 45099493.26 128771.8056 77585.36277 110686.6059 81237.62296 163948.5021 6143342.409 5960189.314 6171966.029 6384106.223 6505592.211
1-Methylguanine 10568029.98 9897251.519 21346104.22 20191601.56 6743008.461 5828743.086 13031450.38 13243525.24 26044514.28 18582051.86 12259242.48 9516792.355 15007924.28 12981558.65 17403822.68 15115751.76 7530526.249 7455533.201 18376106.04 14333235.84 15645611.52 13761635.76 14119483.61 12260798.61 23577654.43 22252181.97 6633922.331 6806727.949 20043437.96 18615494.19 61380419.29 58880985.62 47066656.86 42608465.7 66952149.81 64320229.92 56517841.75 50844971.84 69000350.45 67069738.09 45288.30348 33540.87917 40091.90147 31813.69337 34158.49698 11343349.47 11377443.58 11639261.57 11670132.96 11543920.76
5-Hydroxy-3a,4,5,7a-tetrahydro-1H-isoindole-1,3(2H)-dione 15658683 16845833.71 26074312.25 26274063.47 26399215.79 16571228.12 17370350.97 17035695.7 21438600.99 24064309.73 18689119.2 17324334.91 23806361.39 20728872.56 22819756.37 22079996.9 21282904.77 22453287.06 25314376.7 23653133.41 19520825.18 17831439.75 16781390.19 15901053.69 24931406.87 25478618.99 15620560.31 17251426.5 21965769.45 24781572.33 56165388.38 51195706.25 54881893.64 49555535.66 40273003.88 34546419.28 62604462.71 66744697.73 50150690.71 49366642.59 460959.3095 422442.3395 630442.0401 99652.35035 426369.2088 17696041.96 18309064.61 20752883.22 17644741.54 19497596.48
Sedanolide 32522501.86 30131367.35 25940659.46 23739581.24 60388505.62 52147193.88 33833227.71 32267332.39 33228727.4 30326673.57 52843741.36 46400865.68 29774261.54 25860933.96 13232241.03 12647807.51 43458736.58 39842237.2 23638782.02 20416565.64 32108942.72 28482999.22 26072006.13 21410666.51 50163042.23 47466748.28 29186661.26 28076864.03 16541649.03 17121788.25 23099065.68 20440222.02 13684297.22 12772272.87 35237857.42 35861488.12 32475625.75 24680330.67 69443599.86 60037585.56 4153340.985 3568386.886 3724470.2 3687581.507 4111301.035 16289377.19 16073723.64 16913561.55 16300472.12 17280484.82
AC4620000 845473.9551 891385.3079 819661.1624 979256.7341 67671302.14 68292478.96 710778.6331 605796.4413 1658420.559 639509.3731 490090.8624 280434.9587 1121727.303 449207.7238 463116.0783 396974.0706 12099435.18 8831569.322 693094.4051 492648.3178 417038.1305 293745.3326 448647.318 275649.6896 1014804.975 956179.0807 17302236.07 16478580.47 1482162.31 992901.7126 1556680.604 1391821.941 1011017.207 978667.4876 2279066.649 2215702.658 1649948.091 1472528.293 1779606.787 2743906.973 211818.5742 139790.2894 412745.5774 182699.614 185866.6926 1553730.539 1397910.126 1654985.483 1496302.437 1860153.603
(R)-Salsolinol 14413081.94 14342221.32 25205719.32 22892953.47 18830387.17 16260684.37 16122658.43 14611553.94 20499890.7 18226251.46 18550912.84 16187324.69 19228626.22 16937468.48 17905492.68 16084561.63 18175585.12 16143029.59 17566719.55 15258769.52 18476880.21 16098351.42 15491115.75 12744059.25 23496838.2 23498742 12741988.04 13403658.93 24629856.55 21852285.43 64502539.2 62661355.35 41418972.55 39509719.81 66911361.42 65127815.09 49599998.65 42244725.24 50187169 45715032.33 135758.7203 51054.94072 136015.6164 141132.9076 53423.06966 36016003.37 36563137.22 37078225.53 36633814.81 35953912.73
(5-Benzyl-3,6-dioxo-2-piperazinyl)acetic acid 8440230.693 7326044.474 9325801.339 8769770.747 9712415.905 8563990.046 9111781.932 9078537.977 14169352.93 12923996.61 14943475.94 20392469.07 9498205.244 8712593.912 7663156.481 7434870.928 12095729.04 12492451.97 8648976.802 8224691.606 10608860.19 10633539.86 12904298.47 11353642.94 13617258.69 12955385.17 8406074.737 9462471.315 8421219.072 7546585.206 53552602.14 47136507.87 38449303.71 35126770.39 47432619.95 46714922.56 68587321.96 61298835.79 49247949.58 47551964.31 74749.04425 60596.22032 92108.6014 71897.86718 62667.97408 10138468.8 10431096.52 10105445.62 9146936.853 9626243.647
SECONAL 14798808.52 14691885.88 26769677.98 24299210.95 16092716.66 15618742.1 17072763.76 16370314.94 20796734.45 19068424.12 23821308.13 21761598.14 26209322.1 22991779.52 15401218.7 13634729.45 22342395.23 17104572 18715535.38 18428839.97 24753845.66 20557108.01 13995848.36 13187307.31 27391161.96 26130754.72 11712812.98 10958274.58 20587981.36 17938301.25 63671540.68 55192035.75 43723217.74 41113131.54 67274041.44 66283389.85 42286563.85 36616887.43 47705171.71 45360347.1 40908.06763 41863.53901 44600.57763 40748.95761 40058.54521 12049789.3 12004943.89 12265517.77 11945001.75 12345232.06
3-(propan-2-yl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione 14050052.56 14020194.47 24864346.57 22572783.5 18588157.04 15961247.86 15926487.98 14419254.18 20319339.54 18110592.38 18159243.17 15889194.4 18895889.99 16601025.35 17675371.74 15821727.85 17780443.08 15842284.4 17359849.92 15047096.62 18056010.69 15685476.07 15212286.84 12435808.09 22999082.56 23011521.98 12564416.31 13192036.89 24340025.02 21612511.06 64050097.38 62223218.23 41178026.6 39287437.25 66960993.28 64980745.27 49769244.91 42360207.23 50167513.3 45815309.16 27120.82459 222877.1021 247696.574 89967.41237 209519.4659 12332590.67 12390300.25 12608899.75 12559122.42 12469925.1
N-Glycolylneuraminic acid 13735482.66 13483150.11 15642194.52 14780291.14 10054902.72 11739613.91 13810280.89 10281701.96 21557206.18 16242830.62 14824462.45 12357620.95 14034867.58 13059278.28 15382579.19 12392736.92 14010492.25 18659836.13 11784251.4 13786462.23 18444960.93 16445964.32 16361880.16 14664868.69 15405982.46 15835303.03 7636018.717 7863359.614 21031683.44 11901198.6 59587652.04 57359870.52 51051550.3 48593650.7 48029182.28 46747182.66 68293736.21 61790630.44 45481822.7 44057398.97 30241.44832 28065.57231 37144.44848 27681.5906 28835.35612 11471463.73 12388856.72 13423334.86 13224829.96 11466367.97
Enicoflavine 10796328.98 10861310.36 11782660.03 11525730.4 19468773.33 10887141.55 13106884.56 12148325.83 25146189.68 21863425.72 10836451.47 9525078.081 10608963.03 9613479.604 17323542.09 22865107.2 10843274.73 10571290.95 14247900.71 11376648.97 12142410.17 11143975.86 16755840.01 14012708.98 23087478.72 24609378.93 11860361.97 12575122.67 13630349.2 12149691.19 49265671.23 34358851.4 27975357.48 25131498.9 51653001.4 65682880.11 43183185.25 40687300.65 40795423.33 38858283.66 30922.04263 38657.60668 59108.5091 43807.82427 51782.98704 9518480.763 9107935.154 9586924.751 10366762.96 10379094.54
2-Acetamido-4-O-[2-(carboxyamino)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-beta-D-glucopyranose 13137687.59 11730190.6 20585366.82 20910663.15 16148144.63 13783847.03 14949736.1 13369836.2 21789326.18 18754200.52 15062666.64 15166812.67 17653629.32 14347217.15 19970783.32 16985256.38 16118597.03 14294313.24 16670855.32 13866668.15 18730279.23 16702893.82 15573869.07 12798872.61 21685076.22 22104836.02 12945144.34 12231151.31 20264016.92 16529614.3 47908741.67 49303536.71 58959242.48 55939828.12 38299186.36 37843637.15 69397792.2 66920891.2 47170190.34 43897442.32 41953.08238 26388.96692 36430.30549 27334.38075 40547.46275 12283112.45 12357333.87 12724093.88 12659528.18 12514057.62
N-[(5-Hydroxy-1H-indol-3-yl)acetyl]glycine 3473059.526 3778636.554 7396928.488 7610969.517 5746395.018 5590065.16 6303066.532 6163297.52 5356354.917 4747293.413 22745798.33 20917513.47 13201683.88 12222204.5 9132653.625 8474803.955 16731644.56 14972957.71 10492765.63 9751729.215 6926909.878 5430115.973 4631873.822 4080201.02 6554369.653 6525963.01 3552642.434 2947278.735 12983801.17 11475887.24 64437366.45 64148637.71 56018437.66 54239763.68 46773651.84 46604409.53 39271127.21 37207843.06 52888654.57 58104932.72 231041.543 220487.6733 41027.17393 35215.42522 206670.5205 10420402.61 10027868.05 10516225.2 9635024.307 11301189.79
Alvameline 22525250.42 19504458.08 4603098.675 4480474.558 28662878.01 25016178.76 17655167 16624678.99 31322677.42 23423355.52 8014959.188 6572494.494 24485111.16 20756281.88 7080030.873 5760622.059 16952450.73 16220642.95 30775542.06 26484145.33 18479306.01 15665668.34 24596622.25 19172168.84 24154501.93 22073545.02 14532802.65 14986533.98 5607724.306 4310391.776 6319248.397 5142802.069 20110662.13 18193246.06 55303038.96 51334330.25 25466064.88 23731328.07 3592180.8 62754477.86 36220.3065 55345.95632 41525.2731 50034.97099 36828.46213 7617937.233 7584920.69 8131806.126 8012889.847 8219280.855
D-gamma-Glutamyl-S-[(4S,5R,6E,8E,10Z,13Z,16Z)-1-carboxy-4-hydroxy-6,8,10,13,16-nonadecapentaen-5-yl]-L-cysteinylglycine 6296909.847 6234194.624 12452127.35 13394066.92 5206458.852 5091281.621 7169870.34 7538567.277 11142022.34 9803138.708 5160771.478 5197565.027 8126810.931 7266409.772 9203321.582 8118734.101 6512716.102 6561721.886 7802868.99 6354232.461 9802514.533 9049600.348 6220167.27 5741512.391 8849318.354 11033820.47 4753574.072 4507909.569 15203341.3 13182686.83 61732283.47 15473812.05 16021043.21 18947257.73 15939514.08 10260883.26 22521304.23 22804449.49 11127026.97 10709755.13 82030.30481 71851.43905 103436.2653 73232.80827 77667.58517 7258794.972 6880176.316 6748930.619 7216089.57 7483230.979
butoctamide 57134202.46 54279599.66 48609565.71 40853907.39 56996367.61 51586282.03 58614996.16 52301110.41 59612447.41 53050498.93 1596523.925 1391749.558 1938121.824 2059211.312 2616127.781 1737161.114 1732335.652 1998786.765 2294678.63 1889214.625 55854044.38 46856360.08 58655499.06 48716451.2 47752994.48 46555852.49 52107668.71 51086691.35 59598892.88 48235022.32 556855.674 1201723.759 1841911.683 1012276.457 451810.347 594665.4447 1176676.618 1065784.103 626524.5794 361428.5453 824322.0397 715822.0248 766415.9243 793339.3027 786238.8202 12520862.18 12231500.52 11488292.12 11139324.57 12276592.86
4-Coumaric acid 50327116.73 51180495.33 45968141.57 45458789.5 37931476.35 36066386.67 53698646.11 53340733.47 51749734.23 49837378.29 47603972.64 45329681 50859119.07 49853158.21 31334285.77 29344438.18 40458370.77 41476254.29 63733745.77 62859188.42 57642533.91 52455691.96 54166356.02 48885244.28 60329103.56 58050565.98 35292254.7 33667038.41 42280808.44 38835585.79 36306065.26 33495175.09 37400953.03 35833372.72 46580875.81 41867442.3 32845609.36 30712500.21 59832096.21 58526273.96 83469.78099 65021.17861 77294.98667 80539.61137 57713.97376 26464089.07 26832249.82 29872986.21 29142890.91 28708045.03
3,4-dihydro-7-methoxy-2-methylene-3-oxo-2H-1,4-benzoxazine-5-carboxylic acid 18589853.4 15807620.56 23127356.13 20932023.31 15516622.32 13768012.77 22578728.73 21496702.31 25903140.63 21068363.99 15118601.77 14097307.6 24226874.87 22269462.24 21139681.33 19477938.16 21241988.22 18975944.71 23138484.14 20900433.9 21297281.6 19275228.45 19157498.08 16390595.42 21321078.84 21407146.29 12662612.9 12567266.22 23410897.01 20748561.61 59075323.14 53191268.15 53076359.93 49562894.26 1403733.814 644683.7287 3518054.119 71254093.94 741535.5063 883733.3026 33169.9477 28575.13082 44322.79406 28290.06048 30372.04851 13285476.45 13626033.72 13895476.37 13652121.32 13173891.84
8-Amino-7-oxononanoic acid 936943.7371 1020705.511 5639059.971 5899931.036 1506130.24 1222231.33 1271811.227 1898889.915 1682631.331 2179822.06 1207372.649 1107814.274 8597989.37 8613213.864 1207544.257 1154829.248 1870192.722 1700769.924 1273651.939 1449404.315 9143462.621 8089564.791 987530.7158 975627.1571 10026987.11 8178420.59 1512331.368 1700041.593 9841731.919 9520215.705 61597682.21 59249430.82 39657136.71 36480420.73 45296638.02 46019415.56 1909116.865 4335800.244 5016566.575 3906226.914 454590.7094 366654.9353 446129.057 360787.7426 426655.9708 2871445.452 3377071.942 2868818.917 2848359.849 1945253.417
Cortisone 621555.3355 522628.1565 5748586.144 5305134.497 1118971.731 923368.4468 730120.7094 849018.6444 674780.2548 601182.6737 4298958.878 3634868.134 1068007.051 687302.1176 4054738.702 3423333.596 3430874.318 2902362.222 452634.2513 444732.7432 882924.8162 672533.3271 700310.5476 671302.1582 967263.9921 1054377.389 718829.6379 693735.2358 9109729.321 6717750.882 60334611.08 50362509.4 28044854.62 26310649.54 2463362.75 2133819.08 4400554.519 4588147.128 2864645.244 3161274.504 43306.84442 46554.12808 52659.29487 81483.02621 88385.70636 4589820.942 4546219.55 4818861.677 4398003.433 4888328.485
DL-TYROSINE 14082103.57 13658988.51 3443209.267 3112982.916 15823550.93 14463147.33 13939196.98 16957975.73 26418811.35 22934638.33 13680852.64 11949560.92 4309531.985 3565616.343 16916979.57 15035342.28 13983072.52 13089534.16 22695941.94 18877994.79 4580251.846 5839373.687 15802235.2 12117014.15 6777797.425 6118539.348 11243151.63 12331801.89 6918833.855 2748462.038 12435675.78 12985149.92 52566690.39 49585258.92 14177054.06 13898716.9 49146125.59 47191825.21 66770041.01 61976440.32 67454.98146 103502.4001 94992.03241 118402.5279 111258.8167 8133581.102 8147073.798 8651863.255 8241469.192 8581333.734
(3S,6S)-3-(Hydroxymethyl)-6-{4-[(3-methyl-2-buten-1-yl)oxy]benzyl}-2,5-piperazinedione 835009.8807 729538.9117 1669626.594 1805883.395 3117641.277 2648911.454 950298.9786 594190.9922 1365507.943 1139386.494 21013082.34 19842346.68 926878.1019 931775.694 1346571.296 1347061.854 18448635.26 17213680.45 1564472.933 1395094.616 764273.9211 839437.1487 1245846.979 859867.16 418230.4063 576141.3408 906706.1042 977282.8443 5306248.358 4620025.027 62548791.16 59111499.3 33727935 30817536.87 4768337.768 4698784.605 17766585.14 15425746.92 10789928.2 10294138.16 117997.6581 163399.9803 241367.1342 147307.8224 123467.5128 4320329.178 4099160.85 4452323.004 4600290.215 4894452.436
5-(6-hydroxy-6-methyloctyl)-2,5-dihydrofuran-2-one 35016839.61 32264550.74 38635527.78 36446312.25 22692357.2 21626889.25 34212768.3 31452281.72 37344029.36 33934428.09 29116618.09 26064202.95 29764001.61 27532435.76 33809613.68 28709225.61 54472076.48 51321156.85 28016132.78 26476458.85 42776880.33 38171588.76 39200727.41 35679362.6 32369457.57 32853513.48 27820558 26066328.61 57144934.85 50428442.35 38792086.57 36473918.89 26595067.51 27006355.38 32045875.57 32940894.81 28957870.59 25861233.92 29579424.68 28238976.53 9482214.894 8758171.03 8815613.293 9332306.638 8649375.025 60474863.89 60435556.07 60034064.26 60677395.85 60117961.43
Ethosuximide 8913264.855 9666680.706 9826023.059 9386170.255 12726736.18 12289199.53 14457590.52 12293847.5 13875851.2 15574347.64 16683977.8 10228209.81 9076628.656 10430026.8 10093347.71 9442343.931 9756233.203 10564222.03 11412738.95 11729667.79 14038300.52 12946115.12 16500209.42 12861752.68 19981570.55 18777588.23 7179466.586 7665794.751 8504633.945 7887406.003 39161376.98 41604809.29 28682824.09 27067586.84 36808605.47 38583200.47 48342481.96 50893310.37 50572789.63 57693040.5 450768.6383 132961.0795 551139.2416 439894.639 116272.0533 9260457.157 9437085.249 9664923.947 9829624.123 9366249.689
Supinine 1552547.378 1527324.785 4545461.079 4271322.838 2643695.272 2624595.558 1506408.027 1384238.261 3252026.319 2668590.787 8284932.655 8771491.029 1454633.066 1336046.906 4935928.11 5214638.752 10024739.53 9663557.946 2963571.366 2712212.716 1190052.312 1069355.207 2296818.823 1925587.307 1802316.871 1689180.979 2034389.075 2025618.571 10358454.73 8796086.499 60778103.11 61015597.78 37104427.9 34583479.69 10670735.94 10153823.65 16044087.42 14505469.86 15325057.48 12617830.48 44083.76276 53924.75114 47610.87504 44697.74804 43560.76741 4521373.268 4394226.047 3984502.824 4069314.808 4262780.363
(3Z,5Z)-6-(3,4-Dihydroxyphenyl)-4-hydroxy-3,5-hexadien-2-one 20586322.81 19191767.69 27153227.88 32106968.93 23197222.78 20001626.76 25186738.24 25914893.76 30656649.19 29053870.47 18509098.44 17300784 17348949.26 11240566.62 4748467.971 3388158.086 18897033.71 20830726.46 19942618.69 18687057.85 29757211.99 22278447.06 27521720.28 20017731.44 27166011.85 26909780.58 16447539.36 16625960.61 25269686.79 27540658.44 40540418.76 13394959.78 63043555.02 4217310.989 13891727.5 13572413.23 61483055.83 1222946.382 49952240.73 14045979.63 210327.9927 120616.6673 172735.1283 123512.7539 228031.5803 12614302.1 12364920.06 12357973.51 12853315.6 12814416.06
(2E,4Z)-2,4-Decadienal 5708013.274 4761543.274 13296089.5 12205071.94 8728695.546 7136524.836 6183566.751 5421588.2 12640843.6 11607646.02 8629711.555 7286327.464 7850928.299 6488131.876 10953795.26 9359245.039 7003021.592 8284293.386 7068520.89 6729775.758 8861967.89 6776719.187 7115151.199 6068560.338 11980926.7 12115917 6251982.77 6473951.221 15285729.96 13967185.3 60640104.5 56065492.56 48105356.79 44212956.85 53833256.96 50642552.6 34123115.45 30765692.27 37555718.28 32310368.4 450669.3522 533321.2371 574984.5963 653194.7043 580732.2631 5922603.486 6001924.67 6133131.24 5956604.718 5970662.137
Monomethyl adipate 34666096.71 31656126.05 33258958.32 30963344.08 19905713.67 18279468.23 16223058.9 15059419.07 15422177.37 12030302.74 36263584.62 29239820.05 30292681.6 26052480.01 38523050.14 27557112.14 31563259.05 30766730.93 20204705.34 19590129.51 27987813.75 23350855.96 15254803.59 13311684.02 15430223.81 15807327.38 10704805.47 10156601.06 39406274.36 35005197.75 53646858.46 53311141.25 42410389.4 42258128.1 58405243.29 57942921.98 48407256.99 48141507.34 62267949.46 59462837.09 119503.9811 503628.3176 129180.9029 117903.9864 603226.4883 13810077.06 13771250.49 13998671.48 14616101 14057139.65
(2E)-decenoic acid 4425447.044 3822638.55 14313218.49 13962114.95 10538663.98 8772418.669 3361479.037 2993560.954 9109268.12 8600254.382 11665237.58 9366105.202 9410056.55 7484217.987 4565236.318 3744215.178 8549865.82 9497238.774 6077163.85 5605164 9544322.734 7351687.781 5641230.465 4839427.464 14265121.66 14257342.92 7618022.412 7435163.901 19107072.32 16371411.8 62579484.41 57282500.14 50479034.11 46709387.11 41223776.05 37965186.52 23050931.05 20089175.61 20475872.09 17197240.15 311506.3291 626896.036 325654.6954 637752.3511 690627.436 5453987.913 5117300.055 5030499.09 5280604.5 5709475.351
(+/-)-Metanephrine 34382841.35 32708414.57 13894620.76 13096739.64 16420401.51 14303411.72 33479173.83 29843768.6 39820282.23 31929847.15 8159337.302 7163660.239 26947331.44 23414376.7 20203362.32 18326144.74 28774536.86 27619731.67 39404854.84 34473540.01 23239403.27 20438162.88 25467556.49 21515335.91 33684407.72 31476262.22 12254369.45 11887198.19 19935065.99 16255350.24 53275965.06 51488292.34 34310913.49 30322255.25 62672314.02 62240147.24 45433707.3 33216979.89 45936945.07 44021536.59 72899.25039 70202.84683 89361.81643 99041.5577 86164.74388 13302364.97 13107703.98 13387039.9 12687721.84 13782449.12
Tyrosinamide 8776396.487 7739753.948 8696154.459 7859745.065 16397201.89 11768492.62 10912968.05 9731696.921 23044165.8 19448350.79 8783746.647 8500926.318 9047306.377 8595934.715 7785915.045 7537149.89 8304551.801 7815330.036 19436299.92 15059755.22 12527727.68 9854738.286 11708726.54 8550749.057 23394054.06 21607262.83 10194087.89 10798497.25 13041194.84 11030588.66 26063621.63 23359196.09 35929552.17 35237580.17 36303014.7 37446999.79 32018988.63 30373941.69 62467377.15 47300004.37 35468.37978 29222.59888 32176.21984 26658.87648 30373.54586 7419865.244 7694282.468 8974585.386 7928339.734 8366219.757
Isoproturon 804642.2881 668385.168 886717.6711 968945.0262 7287448.892 5877569.734 362122.2238 331304.6595 504145.3585 348411.83 4409638.975 3876561.471 559697.4929 428809.717 737144.2479 498240.7779 566976.8406 504140.5133 390860.8089 323232.3596 985768.9709 511171.7119 632946.4021 786939.0766 560381.6593 540274.7035 10753328.89 10487587.98 742105.1822 609470.5827 1648010.047 813915.2135 5678900.76 5146333.849 11790825.75 11932221.54 8952606.737 6133790.833 48443476.98 42894679.27 51228.40175 93413.59828 59139.36137 91899.9473 66372.06486 1117936.132 1135510.293 996900.1569 1178347.253 927666.3629
thr-pro 15213440.74 18170738.88 13130269.11 13066910.56 8508904.201 8283749.941 38700955.49 20549915.72 28834234.74 44889333 8920340.157 12513414.37 23357087.95 30400343.67 16378818.64 15817365.05 16931859.53 18735267.44 36195467.63 22757199.98 31076855.04 33427364.62 49012470.95 22860116.8 32487713.75 57910288.11 11830741.38 15284053.27 12976646.3 13234296.6 26977870.14 24390584.75 20319793.54 22530971.36 27488112.68 20687790.45 28483461.61 31633142.91 52084123.06 44848858.86 119745.8719 101471.5717 64535.97218 54256.01131 165297.0404 19652286.38 19330391.01 18841716.03 18376843.52 19560952.63
Oxalosuccinic acid 22983255.69 31283569.94 34492278 36370595.57 21788875.23 34438546.63 49155542.42 48732853.49 55244441.48 63023746.99 37616696.47 33016281.91 28289761.86 22054614.34 25926087.3 24472827.8 28689910.34 27979317.12 23503312.59 28190021.45 42917883.96 44357275.7 41685425.48 30991414.73 45184659.43 44694559.12 21471085.45 21343165.08 37525344.62 58382218 9892992.388 13160658.7 11985733.43 13000749.96 5137043.836 4725048.435 10868635.5 18530674.02 6278966.773 7364004.924 96649.02741 91379.60715 107897.6153 90166.86639 94212.46621 13900739.85 13560164.59 13256724.36 13195096.39 13978250.75
2-Acetylcyclohexanone 16123584.75 6417107.695 8546382.943 7743097.135 8350458.603 6987764.755 6386261.854 7426100.992 18816602.71 17787161.25 9775515.468 9510671.051 5436893.638 3988274.524 20818796.66 14450169.9 11885007.6 9144434.702 17166361.27 8103811.302 6063202.09 5346356.103 9432492.676 7970155.553 16073153.17 10791094.32 8294616.7 7274328.127 10421084.86 7740015.266 31888058.2 26082999.92 23836738.68 26863835.31 37435282.67 35607056.36 46040062.9 42462062.14 62897294.02 59550714.63 2289278.571 1588891.892 4566277.245 2129138.334 4667753.198 5314909.018 5253849.07 7881873.534 7658532.347 7700924.627
5-Pentyl-2(5H)-furanone 12575866.66 9000992.966 9915463.467 8046937.658 14828188.42 3685365.836 7305034.737 6737118.041 11562208.18 10274723.72 18198659.15 15421611.64 6867122.481 17151002.87 10781093.81 8054285.92 12451945.72 10857840.71 9119141.585 8114259.812 11693924.4 11420040.96 12199955.98 10977362.01 13747050.56 12888099.3 8142910.927 9463837.529 12146658.16 9339523.579 35610092.33 35380471.96 30119974.55 30233078.56 54566394.49 41408333.22 20947014.22 17735576.55 20892704.92 20147035.78 2981474.027 1071175.549 2443540.108 3398573.048 2803134.229 11363808.15 10185790.39 9200902.413 11279811.79 11576144.1
cis-acetylacrylic acid 33934465.24 27817594.24 9747827.348 728311.5359 37609926.07 35505185.7 33365826.26 25831961.82 4848205.236 23474485.43 18540693.14 12600846.18 44167003.11 43496817.86 60977734.46 19417136.03 27057245.41 25190986.25 30701551.29 25334919.77 25741222.76 40453787.09 11900808.45 6047547.771 57729118.22 10346529.39 32741460.41 26080041.59 42306067.51 27071031.96 23237933.92 4589724.058 27696990.19 23379210.51 34544524.2 31684011.65 12101649.59 13222619.16 5562933.359 5335293.332 10309348.11 6913278.22 169368.8079 8960345.669 10222755.37 24460841.38 23284690.95 23522948.03 32139693.89 26952295.42
NP-013663 22192511.13 20154324.69 14029082.75 12624987.49 54327333.86 46604536.11 27490141.94 24361032.99 21350670.72 20543360.17 51667780.35 44602578.63 26119564.87 23877750.99 9350019.166 7718632.396 42765699.83 37842332.37 18872978.82 16222038.6 21489357.67 18361650.31 14153557.18 11761198.1 42008443.79 43194286.05 21343068.34 21323248.23 4544351.477 3953533.185 11177164.01 10091920.39 5647226.361 5775726.619 33133888.02 30652712.41 25387218.6 21927338.36 64622136.71 59161445.9 244653.7039 181590.3669 203532.6588 259900.7244 238666.7837 10936530.02 10979805.6 11402676.96 10982698.22 11275428.13
Broussonin C 23244131.56 19588415.51 14170409.12 13140107.09 20934693.33 18678742.11 31838996.76 27909003.49 17447277.68 14753347.65 33642908.35 29716102.6 30639773.79 28702659.73 2576908.131 2092545.194 59295439.38 51019678.74 14481992.8 12496487.78 21669965.75 17326487.66 8355767.57 7350426.314 55553872.27 52710721.6 3036312.609 2803634.701 2226123.535 1821997.003 8037929.716 8024556.85 628025.174 536679.845 6709786.663 6738802.394 1165247.193 1222477.503 10868612.51 10160705.85 68114.69313 67697.36921 52150.74921 67781.75298 61231.98643 6359747.528 6408171.87 6559569.546 6204138.02 6462738.724
Gly-Leu 43656078.12 39353488.63 9013307.31 8608292.655 1440412.008 1303842.886 28996811.71 27616780.52 17287532.28 13353232.68 32943522.03 27089077.89 17928829.45 14787614.96 10942587.94 8678966.237 16144087.79 15774349.13 27953830.27 25138651.15 31190083.87 24858186 36909892.15 30948404.89 22599158.98 24531497.33 9593089.324 9969558.694 15747381.24 12136170.76 57629047.83 42118069.22 10902272.48 11127887.21 35719720.24 28585615.15 19458080.38 15272199.58 39954651.97 36641974.23 56301.85503 50033.72961 73726.97536 49949.00844 73103.50426 16044146.19 15600742.12 15954089.99 16123262.31 16776602
Vinylbital 11630430.03 12465998.93 9533493.039 12559248.68 7681867.263 7428740.195 11286460.14 11803605.54 7078950.66 9782907.168 14366803.56 13318201.6 8581821.029 9819235.644 15243973.13 16006062.93 15347426.02 15194645.97 6690408.452 5383387.926 14229852.92 15372606.84 10822091.53 11832660.17 10464414.34 10574928.88 5057191.982 10110617.92 15015229.56 15423868.87 26352977.22 22838706.39 22483584.42 17884371.96 66149839.31 43744246.05 34776543.42 30213617.21 42275953.03 34985595.91 69056.27139 58700.00347 133412.8666 89585.35687 62378.13371 15371732.7 15306152.51 14325516.5 14048345 14856071.29
N-Hydroxy-8-(methylsulfanyl)octanethioamide 3841895.463 3287544.172 1449757.101 2429116.073 6117238.953 6017428.904 1139241.579 1307089.935 3395845.678 1903112.501 3579356.593 3420272.72 1145385.891 1568501.048 1311309.885 953281.513 5877223.03 5043605.071 1602641.836 1835782.912 1110006.047 1877160.552 5273733.338 4518944.892 4085697.67 3129138.423 5664376.602 4779095.535 2372552.136 2437945.691 14365117.17 14415231.48 56785346 54073276.6 7192495.936 7706099.949 44415147.27 40204817.66 8128421.87 8661114.901 35567.22194 35279.42897 38141.70606 32589.74722 41278.88906 2184458.339 2200021.63 2238504.776 2185632.976 2210467.582
Osthol 2241402.629 2063749.289 105839.7239 95602.38767 3009009.483 2802401.974 1491855.029 165850.2581 72071.10747 83209.87511 3843089.501 2887324.444 1315527.457 1196491.982 121741.3777 3200083.874 8765464.688 7502941.825 333169.7284 98255.16531 1474772.713 1251064.751 2524907.125 2250710.24 4513836.801 4427216.148 2403655.999 105485.3379 2907975.923 2324904.309 55309425.89 56667420.52 16982919.03 15172636.26 509657.0233 80394.49464 197921.3817 276202.1121 86089.86526 247937.5022 51571.83193 55809.38181 57583.29422 52740.85638 51853.25002 3911123.837 3857145.141 4078551.245 3981311.533 4152082.257
5-Hydroxytryptophol 7086007.71 5877460.24 24153271.13 21710143.76 7377886.645 6311308.994 10513084.09 9385289.133 12463225.82 10599021.4 6219753.988 5743976.335 19116542.69 16800014.1 9544186.317 8635716.925 6778702.532 6619739.209 9048051.765 8208045.377 20278444.25 21368602.65 6972175.39 6112582.075 18071367.43 19275132.69 5722902.265 6032938.675 25702730.27 21504911.98 48368351.4 45556481.4 16852404.19 15656306.82 59968644.45 61078384 21295041.99 18944011.64 23080111.69 24103429.95 99038.83532 74345.56275 74546.29145 53949.58566 120940.3742 8651632.367 8532236.687 8652053.488 8273298.05 8902834.325
N~2~-(Carboxymethyl)arginine 7083933.253 7250891.542 21331881.85 22266695.86 7245978.702 6725093.602 7578612.888 6746052.496 15911780.26 13363667.86 9498649.365 9191946.494 6494634.385 5902889.943 24326864.54 25024299.64 8671156.132 8388129.642 9600716.157 8818447.832 7563382.163 5025957.317 7959404.509 5570825.518 11884732.63 11570189.35 4823559.422 3822929.14 18956735.08 16136894.4 56264925.51 55323743.07 21726486.52 20381966.77 34517909.38 30003146.94 41500855.54 43030870.86 48448557.67 46804396.24 61731.12146 52290.69907 70656.23752 52880.1911 55049.47474 5547862.582 4828228.547 5687829.845 6702610.439 6903185.427
(2E)-2-(2-Furylmethylene)butanal 12320570.53 11165069.57 18883641 19037496.94 9475326.09 9272787.99 11046134.27 10496351.8 26008484.25 18540494.93 14437982.94 10917672.19 13706892.19 10757816.81 14260957.56 12751593.69 14212951.55 13357993.61 17150767.32 14587699.11 14210171.71 10225179.5 15082506.18 12765146.27 26520743.73 22556013.11 9228700.451 6598861.666 17586325.55 15223449.32 46645726.41 44358555.16 30333007.3 20043685.9 55505835.77 56320800.61 44561783.69 40845972.65 50602441.25 46664814.21 417943.6315 554049.0927 818205.0852 121439.8538 680324.7353 10257460.04 10023262.28 9560746.988 9897645.046 10006272.27
N-(indol-3-ylacetyl)glutamine 5369881.884 4928148.335 10435497.73 9796388.674 19030771.83 16489032.88 9971961.996 9074487.377 10815913.32 9629795.567 19714325.75 18413844.16 12360103.38 10460406.82 7222459.113 6663820.201 20527761.27 20243916.08 10468691.34 9568833.278 12508326.85 10667439.52 5902468.463 4943654.796 10797085.5 10699214.92 6064745.686 5898738.223 11777365.48 9542083.966 56481883 56796384.86 45995458.76 42398822.41 48568734.76 49638605.25 35755574.26 32938099.71 45872827.05 46783358.54 26678.14507 85443.02873 93438.52931 96483.04082 26263.47903 8851992.884 8806937.91 8865337.16 8328846.613 8972441.717
Methyl bisnorbiotinyl ketone 20026536.32 19586169.44 26485241.68 24814907.63 18494253.05 16160536.15 28458465.47 26438216.8 25888353.96 23913147.92 11979683.56 10925411.33 17644141.02 16229665.43 17292092.05 16125274.47 15908677.61 15070730.62 24997616.06 25133051.54 25788785.88 22022322.92 22003127.79 18760980.6 26182585.82 27300965.06 11411061.56 11751710.16 26054892.42 23243050.24 35711504.29 35024558.76 22946119.37 20728919.78 52013834.79 50606123.89 27583873.69 27385112.2 58555236.19 53848519.63 27385.23956 27310.24257 42903.12398 26529.83419 25836.13546 11711005.83 11570022.76 12824529.38 13056052.49 13004857.51
7-hydroxy-1,4a-dimethyl-9-oxo-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid 11944353.02 10547669.83 4183329.723 3954564.701 34218779.93 27913846.98 16043840.14 10754219.66 7814637.627 7925369.292 16842020.81 14982810.63 22036920.63 18707082.97 334547.215 359945.6422 55396636.71 43973941.02 4331471.421 3455778.402 8306151.039 7219736.512 3682783.03 2734601.763 25566651.6 23270978.75 3520269 3697574.596 797966.4825 669519.5782 3116516.586 3227015.888 302977.9354 219026.0101 5424029.094 5082326.018 229830.9127 252936.1131 4299936.665 3723496.689 205279.032 134038.7892 87291.25035 228263.6738 377594.9292 4374286.674 4310628.139 4666730.493 4550601.287 4723548.563
Indoxyl-ß-D-glucuronide 12231416.59 11161122.25 19952661.82 21197702.7 17662290.85 16918808.55 18958097.32 17688601.16 26516888.07 24307119.73 15019788.99 14517736.53 20033713.7 18079755.36 11554765.05 10008358.81 9886765.848 9469062.567 18813271.84 16857325.37 24570696.58 21314149.91 10934972.98 9325065.116 28111755.43 27863289.76 17059938.29 17248628.26 38931439.31 34297523.4 36023281.07 34701541.01 32932003.28 35293366.39 55546191.17 58562707.54 20320373.21 23681721.75 23282016.91 21078858.49 83669.84432 79989.35811 105803.463 83293.43252 83211.96274 13532000.64 13592394.47 13253895.45 13506230.61 13160937.66
N-(2-Methoxybenzoyl)glycine 9431300.425 6681005.255 13256757.8 13134084.22 12361481.51 12052758.92 11882095.92 8470356.912 12342555.32 11006379.02 16194222.28 14632051.72 44302636.69 11005646.36 6632898.346 6528246.192 15080542.86 14116634.64 7566847.605 8363913.325 16328189.05 15034153.84 9042750.74 9013109.76 15386651.01 13994227.71 9446546.622 8007296.746 14838295.15 11669855 55916443.83 50673983.05 35797945.45 39113760.22 51724362.29 51832664.02 36623999.21 37853081.65 28206208.34 28755122.57 50650.35111 56690.21124 70679.74248 52811.21588 55711.01793 8922816.674 8296952.117 9317631.107 9837073.669 10633898.21
Methoxamine 1754345.143 1516440.834 2075361.555 2019356.674 2844920.682 4525051.919 2054776.574 1715431.815 4088566.832 3846310.115 6176100.321 3345849.571 1857641.785 1441450.615 1089982.482 1035845.786 9814442.297 9864776.374 2428943.065 2363178.061 3200559.305 2708755.289 4417182.141 3896369.501 4084343.286 3309155.494 4719617.434 3260719.44 4314149.113 4834055.028 52261344.53 49282484.07 38409526.29 38148993.26 25476456.98 24580320.74 48667125.88 41301594.74 18296185.33 23968731 569339.0469 394481.0982 389308.3092 391104.964 353050.3454 4184434.163 4251187.459 3835840.652 3990869.009 3820177.227
2,3,4,9-Tetrahydro-1H-ß-carboline-3-carboxylic acid 9912674.445 6007661.679 21259848.79 19452786.72 18427800.77 16364948.52 16039710.33 14713435.61 21754039.47 19322689.8 13848523.63 13279548.48 20121640.44 14778992.91 11444260.85 10334409.76 11917582.37 10477311.69 14107213.22 9744537.086 20574817.53 13543645.59 5715601.062 8440877.547 24045365.34 22409122.17 14434354.54 14770965.56 19785506.18 16798417.17 26699717.13 33762896.75 32219267.46 57381369.43 39958037.58 50601044.27 25964976.08 26440120.09 38176014.48 33646744.43 65921.70663 25744.18423 83435.33508 45839.45924 72150.4459 10916678.89 10801082.41 9498711.001 8900520.35 10137667.91
NP-019360 11347334.8 11486439.13 29900858.59 29241345.24 12707175.69 12624668.37 16598019.79 12325984.94 24617506.56 20888145.95 14943804.76 11814097.39 10842404.75 9713027.772 32302086.12 31432121.88 13747550.86 13210870.7 13732604.95 13132474.28 15146344.08 13726613.83 14252673.48 11428325.41 22809925.44 22089466.8 12319998.78 12222022.37 42969995.5 33323938.99 52951298.47 53432219.09 23330900.56 22116877.35 53498415.81 47713046.82 32246218.47 29090384.41 24722253.43 23814105.41 880645.2023 197326.2227 1967422.951 1491659.113 1080363.129 11968755.16 11868481.16 11571088.16 11347741.23 11861896.73
SOLERONE 4188402.153 3967521.996 2005266.791 1922101.507 9580571.794 8848981.38 2207359.958 2143362.261 2993712.769 2831436.494 5133407.961 4947860.686 1876221.404 2274643.231 3198478.591 3018288.69 10083833.04 9331355.323 2722226.753 3133723.715 2824680.675 2321387.852 10557405.27 9628779.04 3796156.528 3762292.086 12679096.06 15018390.63 3102955.051 2981171.356 12129740.07 10614121.1 56120771.25 52068453.01 5694054.273 4093797.879 39060360.56 34778740.9 8194081.551 3035824.368 68292.8152 970473.658 2123582.754 1337877.788 545426.3783 4710577.333 5316600.946 6629440.955 6189681.134 5267168.429
3-hydroxy-L-glutamic acid 32279459.03 24719401.49 17092684.48 16487781.87 27498555.77 25441342.82 21111368.33 20762364.23 25456402.72 28098103 24497256.03 23677193.07 17996800.07 20415338.01 21523166.99 19677955.56 31488448.11 28982270.09 16319169.28 17043553.88 20376008.03 20138753.62 26111108.91 23710879.24 20332499.92 23448944.11 27169333.43 24367901.98 22689561.09 16258949.26 49713514.5 56803476.03 39666454.56 32668316.21 16435855.45 20124791.17 37935057.83 40977165.5 22563233.71 22882300.79 2573219.944 100658.2542 1804032.201 91673.01005 2467830.329 11634523.66 11971304.51 13563046.33 10717264.87 12936529.24
3-Oxooctanoic acid 15869406.45 4498711.288 13717978.77 11335689.56 5771422.524 3807560.429 3898288.422 3823844.535 13572011.47 10938728.83 12381375.28 13040332.64 5513782.073 4463752.013 15140775.34 12571437.96 9095815.736 8610593.413 19664691.39 8224726.927 7720232.801 5246986.524 5238980.594 3990739.717 12891658.29 10712006.64 4495974.465 4554621.815 20451570.85 18319720.96 53886782.74 51337284.84 42056809.62 38575378.59 35139673.4 27231308.36 47826848.65 33329437.5 53034574.49 49150426.04 3769253.549 2846804.448 3176241.243 3384387.016 3510387.751 4648962.087 4526577.816 4399865.786 4717484.963 4647388.285
Mansonone C 5050159.193 4830162.282 15211673.27 13612509.53 7342515.967 6824766.676 10090995.56 9511037.913 7272529.914 6284789.502 6519343.051 5854020.362 21245176.54 17805245.3 6380654.529 6071953.049 2974846.591 3170704.277 9145284.322 8898241.598 21328735.76 19999102.05 3068409.413 2823144.896 14450348.98 14502221.15 5237244.662 4996799.503 24496724.18 20618204.34 23484442.45 22400189.48 15181270.45 14125049.48 57769638.17 52658584.82 6062375.849 6447288.849 5900317.138 4511206.469 91474.6764 105657.1702 116081.1618 95082.01161 89131.47884 6036189.579 6013843.265 6551689.064 6606165.338 6487457.653
[3-(Hydroxymethyl)-3-methyl-2-oxobicyclo[2.2.1]hept-1-yl]methyl hexopyranoside 6731186.933 6997758.101 6009803.921 5446638.92 6500719.267 6039683.979 3656484.318 3010150.482 3634758.367 3650759.537 4110427.38 4334015.18 5151898.139 3904517.806 2028053.653 2293352.938 9794089.846 5665976.818 2576881.892 2826780.121 4161485.149 3916383.951 6967908.046 5405229.547 2710000.126 3087365.89 7093511.004 6158988.209 14395779.27 16879581.8 52407522.14 51743491.48 5987488.131 6455203.093 11771904.38 12575845.06 16361393.51 10112211.51 4035491.485 4467762.63 353040.305 286229.2007 426701.5701 373466.2888 531686.437 3754805.515 3552432.294 3732380.331 3632975.031 4106728.272
L-allysine 7339377.063 5122845.93 11193786.97 8518943.867 9164934.456 5417085.324 8814929.946 5004432.164 7501380.611 4405689.578 5996546.06 4067007.187 8968068.963 5610475.673 7385146.268 4935318.173 10461336.89 5216176.858 4783867.779 3907557.353 10222695.51 5758864.294 7730542.157 5284755.063 9436513.31 8277956.252 7730856.785 8789328.597 13072402.63 7110420.938 51817923.95 33674112.65 32121868.48 24157202.64 47731841.14 36599158.41 40307844.45 25529151.08 28758094.41 15459422.74 1182695.595 893656.1432 1727298.465 1448437.342 1458004.532 16051171.13 15486642.71 16208860.61 17356074.16 16949926.91
1,4-dihydroxy-1,4-dimethyl-7-(propan-2-ylidene)-decahydroazulen-6-one 4076801.051 3756815.783 8571279.917 7531138.632 5192390.943 4381422.189 2946622.372 2880312.064 4858242.439 4488276.24 6722038.974 6799789.448 3204536.722 2794127.041 5197607.828 5244933.092 8655805.705 8545022.897 4533498.192 3625460.786 3580039.91 3335055.381 4609766.998 3047847.429 5577704.153 5329695.997 4829683.163 5841920.927 9113054.058 8404171.034 30234666.72 31311361.02 55587063.68 48680095.81 22543195.1 18072808.25 26366474.23 23186283.6 11748963.94 11716145.53 191370.5397 239897.1516 374564.7359 185684.2082 341861.3731 5668056.8 5238606.106 4552964.991 5420837.261 5459135.383
4-Sulfanyldihydro-3(2H)-furanone 13993281.32 13175328.25 2822013.647 2506642.326 16569379.41 15642815.14 20362761.37 18144573.89 10791734.74 18274992.33 15378185.2 14170778.48 20413317.88 18474308.08 772749.4733 21414176.36 681944.5177 15425712.63 19011189.67 18886565.21 14666356.06 19239471.51 848419.8448 812128.575 13536681.15 1139240.223 11503366.96 520153.6233 2151471.319 21503869.82 35600930.37 35564677.2 25744466.77 22791062.33 49026945.3 50760098.88 24112683.25 23231281.08 28936108 49715194.45 219695.4496 255320.2823 224430.1438 238239.68 224408.0411 8149775.353 521564.6146 580512.4722 7092343.484 8351819.244
Daidzein 2884689.995 2479565.544 8944538.653 8585849.97 2634879.627 1889662.329 2941770.591 2511219.188 3937805.819 3320398.967 1271871.017 1222194.878 5039581.783 4632559.472 4450559.86 3954738.188 4506806.068 4327048.584 2797660.353 2476073.008 3967507.1 3246642.046 3180675.01 2843803.343 8453323.92 7996788.978 1461710.019 1527965.364 8404566.499 7092343.29 52983603.88 49724859.8 12587198.65 11915522.16 31507442.32 29901547.76 5194976.403 4733225.592 16545725.11 14980963.17 32550.30439 37745.39229 40615.4602 34238.60612 32850.33935 3502337.165 3477210.882 3556462.863 3416949.76 3605568.861
Valaciclovir 7806282.564 6198933.515 11112743.51 9523535.038 6480657.822 5687998.69 9199627.83 5130011.759 10254665.65 7803231.521 6487946.024 4572921.48 7533169.105 5269025.906 10957568.24 6097677.443 10511712.6 6188048.757 7298093.361 4398234.373 9963002.31 6261978.421 9583775.342 6552911.976 10181345.34 9016608.098 8163560.322 9240291.563 11914046.4 7205125.948 53596435.24 42340932.66 39422040.39 31950314.45 35108824.33 32137466.63 51336023.88 37190780.34 39047894.45 25376726.05 335251.629 284590.6932 369854.4581 332543.5678 348674.8387 18240567.93 18559372.04 18396294.51 18604361.34 17760934.94
RLK 5346627.542 5220661.526 870843.6136 735586.4133 6726190.377 5927132.761 5431875.811 4744415.26 819207.6447 1018982.945 5374022.952 5604963.599 2149494.945 2164256.003 953864.058 1204983.36 1986398.859 2648261.702 676161.2913 1058161.832 5050045.58 4973757.139 3860881.069 3393522.039 1901225.076 768740.1372 9721949.087 10137897 747363.0137 629041.4832 6508402.407 7031970.563 53705837.28 53243389.45 11722841.73 12638473.84 1495066.764 3089142.741 1584032.654 7640521.042 85110.29546 41348.26701 43015.85479 40395.17556 71761.61202 3992416.572 3616398.991 3314882.631 3530758.017 4061767.739
dopamine 2387844.585 7326737.715 4100301.264 6551001.946 5790135.007 6733658.631 3380790.876 1950186.595 9828092.588 11729112.13 436552.3158 690543.4342 3380771.167 3023608.615 2768132.724 2336159.981 4924861.271 5803194.46 3391626.223 3103021.721 3260438.389 8278358.722 11897534.12 10693834.6 3261046.881 2778712.638 6928962.368 8086547.018 13202943.91 12873600.35 2940132.547 21327935.69 48578375.77 45572138.6 2299109.482 954676.8348 48216657.85 28458513.74 6255861.218 9719113.866 179997.4423 103778.4425 216377.5518 174171.2607 156821.9073 5051169.557 6132046.638 7245465.156 5850443.178 5230494.113
DL-Ala-DL-Phe 15943215.25 14343553.23 10325039.19 9740739.182 7104878.778 6517297.114 50626252.22 55414626.02 19638565.59 16945442.94 16849615.13 14860066.65 23956847.7 21836847.06 16951753.85 14529488.06 7710230.198 6835836.231 15353840.07 14052004.63 37174229.91 37647048.38 33295103.37 32437578.8 26988206.79 26241782.2 11245319.71 11341645.82 7432930.67 5917001.351 47453706.77 32765705.56 45684696.62 42175003.83 1393565.74 1939277.017 789906.7199 1033902.403 1123379.926 19977473.96 149725.165 145169.6922 153206.9986 33170.05192 132229.1758 13609468.61 14410328.91 16532505.19 14203442.99 14755269.68
1-(malonylamino)cyclopropane-1-carboxylic acid 11353754.16 20776569.35 21583405.86 18348628.64 11621097.64 10299301.88 16177594.34 12759349.61 6300321.642 20543290.96 10689761.32 10957659.75 20975287.32 20156233.51 14325231.31 9863494.128 41393629.25 26132761.61 16749604.78 12735224.23 21104251.97 18271913.49 26327923.62 16045901.33 15195805.31 15902470.38 6464134.791 6732666.631 18225608.58 15031777.62 42950436.98 36498150.47 32318813.46 27030574.1 24811226.92 23073619.1 42532396.65 39498764.57 50034816.61 45335507.59 39440.46804 47141.5749 43057.44641 44424.29657 42004.25557 3026364.92 3014834.377 3149743.269 2444284.872 3135284.508
phe-asp 16343145.5 14842717.17 27921292.49 13615639.92 11734510.7 10333268.52 23531432.16 16909316.61 15806064.25 14456631.35 17103255.45 15928759.62 14626094.01 23697127.86 23159935.77 19971042.32 12801110.45 21217440.35 12536852.59 12331826.08 26830002.67 25910781.38 21090345.89 14739909.8 30206727.1 27261673.41 14050758.39 13137336.69 15451553.91 13087872.35 31383688.6 52714343.97 52139939.64 30307141.12 31211432.49 21993171.64 1400780.574 39760229.2 28760386.02 2187628.383 53548.35706 54241.69056 64179.45971 50059.49433 52790.13563 14392528.21 11088159.07 13022153.21 17673737.54 19352986.07
2616 1527801.893 1243006.501 1320131.132 1555137.188 3041642.714 2682210.93 2127538.4 2040770.685 2397168.959 1857635.325 4291308.117 3794471.435 1787031.233 1705017.207 803865.6238 381098.5354 5463071.792 5275013.258 1186358.975 1126354.706 1112887.401 1139485.058 4930353.37 4290773.938 3161694.643 3195690.061 2256731.155 2355751.256 8577491.487 7190026.515 31261246.44 28231562.29 53694832.71 51262549.6 14463500.67 14458871.11 23257773.94 21418320.99 2400848.909 1789201.493 39280.22468 51603.72144 41562.24055 43745.06814 39738.2708 3263658.662 3219567.092 3288212.538 3199557.721 3374641.661
mephenesin 21198660.39 16044441.58 23506130.34 18327807 7602329.043 9858470.873 23505281.26 20008390.72 20177971.81 19980452.02 12727877.07 8676998.387 21552613.62 20311609.94 8330827.606 7533489.375 29482088.88 30994988.78 17702571.12 14241936.3 24313399.51 17407842.13 10227611.2 9971149.635 30329786.46 30546919.56 6532159.646 5623505.927 25479158.52 33935333.63 52105572.8 50875598.9 8710904.472 18073250.02 30725139.74 36795827.03 13714339.53 13849456.55 20267887.89 20343194.34 2377066.066 2341672.971 1239846.423 3166871.897 1329679.997 6714173.336 6711838.806 7082082.915 7270134.35 7027357.882
Cinnamoylglycine 14367845.3 13258621.57 16594650.24 15399223.06 12606438.59 12195066.79 16907612.12 15046545.19 15850796.88 14900257.6 12527762.67 11873275.28 16502413.73 14661645.36 12309386.79 11664896.34 12725143.89 13047189.06 17299547.22 15703187.48 17939149.69 15831579.91 14473262.22 11911673.12 19176583.98 18380893.21 8814373.629 8237640.23 14057783.24 12904526.21 52332413.72 50645713.49 43493365.27 37333191.98 47231149.96 47856491.85 52308977.77 50742259.1 54046597.7 51768856.35 29549.6432 33319.44318 33774.85115 31581.95751 29623.797 10425978.38 10339684.56 10620760.09 10655463.36 10764046.5
Benzocaine 20302420.67 20395631.99 12980049.79 15201658.71 23656363.86 8942383.907 34471477.82 24419384.01 26440764.54 27930982.83 43983592.48 38857739.53 26772216.48 15420129.53 14141596.39 16682771.17 18787589.63 25395993.18 29716428.04 32161041.86 60780277 26512656.6 35500178.27 6015094.286 42157219.92 41553058.37 26425999.87 24710633.79 14281466.09 10185691.25 7867342.316 6647419.636 11108181 8685135.215 6138021.945 3359279.201 7434373.767 7535420.068 9099960.763 8291086.592 85168.28456 228637.2956 113124.0137 236604.902 253335.6604 16226167.65 15850472.65 13594447.66 14204504.07 13651449.41
(±)13-HpODE 18711074.72 16687758.65 11641666.2 10849996.84 45558627.8 38956779.48 22596422.17 20039226.22 18514864.74 17590168.99 43826246.48 37145639.18 22033498.3 19952631.02 7960818.048 6543404.511 36013380.34 31905341.11 15812700.53 13650168.48 18589922.1 15498217.88 11926888.54 10028976.25 34785984.21 36614724.96 13183665.97 12672050.17 3892021.464 3308435.57 9705979.123 8717894.026 4900446.988 4752033.552 28144716.58 26815394.39 22045851.95 19015794.81 56241561.9 51487035.65 118467.8637 170016.1982 197059.6242 135311.1961 135247.5219 9313342.909 9382146.83 9724823.468 9173138.05 9577568.206
9,16-dihydroxy-6-(hydroxymethyl)-2,6,11-trimethyl-15-oxatetracyclo[8.7.0.0Â?,â·.0ÂaÂ?,Âaâ¶]heptadec-12-en-14-one 10194181.03 11764892.45 7334952.249 5967684.638 16760005.53 14464093.09 24662196.55 20771111.53 8951257.58 8454991.046 13884949.17 17096114.94 21233441.62 15276903.27 1315203.893 967697.3254 26785997.53 24466356.02 6155776.023 6134535.565 12799462.89 7296860.004 4630102.815 4433517.256 31518054.39 28487065.51 4797569.17 4711790.382 10148238.19 7061792.11 49556741.14 42927097.64 3933037.083 3761232.685 30712655.62 26613974.7 6963498.548 5988131.158 5719578.788 4424008.599 182419.4472 315580.4265 439600.1792 307092.6863 364715.1764 5800146.084 6311689.198 6080790.098 5728466.201 5207870.552
Macelignan 4074654.981 3666380.082 6187731.527 6020473.522 6669806.541 5851553.686 4874334.467 4106617.649 6436523.93 6110708.833 7549749.443 7194925.599 3854749.617 3826594.808 7267539.614 6228029.368 4412319.593 4235877.941 5236533.894 4672522.192 4104589.762 3134201.85 4190222.517 4151390.178 6327348.313 6642200.052 5723351.912 5974773.035 7468364.633 8376124.345 51070547.38 47530095.81 23506151.67 21159219.37 4339393.201 21551411.3 15473758.66 14324734.94 10271190.48 9439079.385 159119.3242 111721.4029 112510.9882 111152.7788 31346.88662 3802943.838 3894849.76 4218653.285 4241942.032 3978246.521
ALA-PRO 21391710.59 22427877.17 11285208.66 16145761.7 4332539.608 5118054.994 26020336.31 23253722.41 14406466.86 18327585.12 2539280.804 14975628.69 24195764.14 17578728.22 14304977.1 13594894.05 12051148.7 13076110.31 24504726.86 18075914.47 26796190.57 19296406.66 25163875.96 39471129.06 31349688.46 26198780.84 13146926.05 12025673.63 12258884.53 10894856.1 31118750.72 39916210.06 27420992.86 19013673.85 34191525.28 34353891.18 32794154.63 37667405.55 32902489.32 46640686.87 95330.61549 87333.04166 82606.64121 230629.1733 136250.2055 15216189.09 16745185.13 15912593.65 13358249.21 12197916.03
(Ac)2-L-Lys-D-Ala 14015602.26 16219288.36 6414805.262 9062393.147 15551292.91 13106791.76 21078059.63 19685893.21 26225557.32 15503965.48 17158976.43 14455985.38 16126580.49 19456545.66 5163178.919 7019473.292 6937531.15 7595624.519 14317239.4 18970542.97 20038440.88 17607090.6 18192015.38 13416799.62 33901147.4 17829763.23 12855167.4 12834700.71 6019529.853 4943228.282 24840374.55 25512293.51 17718388.39 52649290.51 49840062.86 27287997.26 32212378.27 31943242.91 39535714.75 36041640.51 102757.2967 103723.2653 131157.7451 97482.49012 111369.1802 7549269.387 6642279.88 9420206.599 9917470.427 10949078.56
(Z)-N-[(2S)-2-Amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]-3-{(Z)-[(2E)-1-hydroxy-4-methoxy-4-oxo-2-buten-1-ylidene]amino}-L-alanine 16857517.12 15811400.46 29957860.69 14753179.35 7696994.252 16251353.71 20137069.06 19357260.86 24279119.55 21646401.32 17303148.02 15050007.85 20661021.29 20240575 22198797.11 16521862.7 16897779 17259830.14 18461698.23 17776689.67 22774592.69 18350883.84 16998773.34 16111412.76 25222670.8 26081451.03 18164796.46 17636805.63 29874600.32 25336526.3 50371628.48 50311637.72 45450554.8 45584038.53 40655556.69 38956133.86 24156961.01 43698822.32 39727499.16 29558473.31 31952.46651 29369.92244 39558.67266 29549.02081 30966.05153 18225193.37 17699650.96 17690230.43 17508910.46 18758219
1780537 1851224.386 1179491.151 27183688.57 22995841.99 1862451.876 2267333.588 6413108.172 3738487.037 7994052.005 4741320.315 2399894.624 11070327.56 9092527.229 6069981.311 14485099.83 10596740.88 9327576.199 2748106.524 2571232.349 3555805.36 14948279.74 11230300.78 3413557.617 2762525.505 10549154.09 11396496.32 1693342.489 1751598.512 36471629.91 29632523.07 36466508.25 34231526.13 5902759.244 4175769.029 48136108.81 45709884.38 5552184.286 2510121.484 7583734.351 9713546.316 238596.0986 1049702.981 195592.8241 923678.3987 865290.6193 5394328.309 5666516.706 4145392.373 4146761.587 3197160.131
7a-Hydroxy-3,6-dimethyl-5,6,7,7a-tetrahydro-1-benzofuran-2(4H)-one 6659209.694 5922143.412 8841134.898 8461539.243 10359355.04 6269282.463 9508543.612 6994055.232 10142785.39 8614187.883 49014378.37 26034988.2 8459990.342 8001488.199 8524905.781 8052202.847 8683128.933 8499127.399 9132472.163 7469881.775 7647374.138 6495298.489 6757511.468 4311356.061 3566617.596 6259660.022 7189269.997 6421456.038 12908947.54 10181042.17 22698327.38 20779706.27 29265529.58 24493944.48 28656927.52 24723061.07 26464033 22612410.54 17831667.81 18348583.81 3668462.023 3749111.198 534944.8552 1974868.693 3532775.703 5115274.312 5222968.911 4976045.161 4900571.191 4795191.069
(+/-)-Asarinol B 3516857.812 4207837.114 5617891.847 7591760.221 7146894.323 3218993.017 7204358.034 3448045.609 6021927.947 4495023.844 44401142.77 23657658.62 6481150.903 2381326.763 5924354.992 5318846.405 5142178.973 4324621.901 11324856.82 3466536.32 2819737.629 3091940.857 3661570.7 2469358.577 7106587.693 4192942.556 3213258.094 3491467.792 7846495.471 8637754.938 21257482.65 17665313.59 30313422.3 18264402.2 28326042.58 26070481.3 19824139.41 17497199.51 20068578.9 15535631.83 1372041.277 248840.324 1520683.009 1146468.587 1122756.441 2963351.396 2843101 2354998.683 3285912.725 2603550.033
N,N-dimethylarginine 10846932.98 10481820.68 16163775.84 17266868.78 18770889.71 15732317.46 19032716.96 16932188.39 32361139.83 30697587.02 10159489.02 7122229.094 13768452.9 14090109.41 13889000.65 13403105.81 13018183.31 10454859.26 22293351.43 23266543.06 13257083.03 10221879.25 15620293.42 10067711.54 24902105.33 19438799.05 17976587.84 18117369.79 17099552.23 13464112.38 35787415.49 36800556.7 26724742.55 26290770.05 64852415.76 67079184.14 27855510.6 26090048.44 49340761.79 46934097.75 848761.3856 184803.2772 1070981.766 547367.2095 687561.1385 12277868.54 12087731.42 9984261.863 9248028.072 12017546.13
5-Hydroxy-2-furoic acid 20325151.78 21848599.02 15039502.03 11730726.37 10503325.13 10737604.04 18211990.41 22990023.91 25759353.66 40169314.46 20002786.75 18920395.19 13910975.84 16338263.67 15754666.85 15137902.96 12890468.43 16215211.19 21177328.16 33220428.45 22079347.94 24967993.74 34212373.45 53469940.07 27380400.71 26665550.66 28483213.38 26390989.29 8356932.704 11122189.22 4565059.782 2874908.375 7892845.591 9697737.348 6184945.014 4638295.492 5060092.797 5665094.699 4202178.672 4614483.745 106624.3989 284005.9697 294485.1522 176368.1954 113868.5864 28407729.42 27637828.42 24227791.25 24122009 25298429.87
N-Methylhexanamide 25108342.48 23532742.08 12432998.83 12343009.6 33498480.05 27701395.93 8462324.814 7701129.253 18533960.31 15877685.88 57736315.37 51166770.51 25745458.79 22910031.97 13331999.3 11829120.32 28367026.26 26026367.76 15906310.26 14616011.71 6949101.578 5890756.756 12639380.37 9950572.452 22987504.12 21716944.12 9993729.296 9928797.434 9987657.696 9394927.466 7192228.872 6920594.002 5734829.976 4963681.716 26008588.32 26460262.52 34200374.56 32671416.55 42581461.5 31672971.46 73244.10941 105972.7423 98640.5529 75241.02288 62607.07912 5123332.089 5304131.943 5228213.348 4817744.492 4781714.425
metharbital 5290741.576 4722335.215 10965372.2 10210666.38 5860485.476 4763929.205 6838684.618 7145278.803 12588378.45 8184932.562 6105812.741 4603374.099 7357772.555 6389836.135 8169032.373 7680381.532 7903510.823 7040334.898 7524727.162 5812733.694 10261291.53 9347805.234 7140787.833 6656052.262 10286117.13 9862039.231 5274327.663 4843442.232 12177979.38 11257832.35 40854223.84 43187576.36 29456316.64 25573334.89 54079371.46 51339574.39 45064562.56 40137221.42 43000872.22 36110344.09 144897.0905 71255.18164 196190.0893 69502.4686 81915.05101 7186140.173 7281913.563 7755035.149 7856669.817 7459123.314
(8aR,12S,12aR)-12-Hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-2H-3-benzoxecine-2,9(1H)-dione 12781324.78 10151951 16212905.87 6304860.88 10252777.1 7789072.355 13628590.65 14197028.64 34976843.91 19477457.95 6150874.11 7874941.322 3953514.886 3417161.66 11071866.44 8317676.069 10917884.14 7666318.09 13467119.46 11278313.48 6840678.155 6430581.966 11819319.34 13264696.58 12404867.84 11553868.86 7936474.478 9693133.496 6716728.696 12601987.77 13473421.62 16144369.31 21211581.61 20916940.78 23252023.33 13186903.79 28728373.39 52821369.8 35834549 39421208.75 47482.06759 965619.4757 980649.9796 983056.2505 938417.685 6816147.326 6276755.063 5954412.452 6095166.359 7061474.708
6-Ethyl-5-{3-[2-(trifluoromethyl)phenoxy]propoxy}-2,4(1H,3H)-pyrimidinediimine 4199290.154 2347998.502 11280959.91 6486884.722 14409839.86 10036461.36 8982904.432 6285379.006 9787137.853 10083684.42 4033627.166 6257824.005 9727311.316 10528067.98 5687945.174 6865832.751 3999718.76 6120008.293 12322077.69 11638068.06 10980816.75 10695437.66 4017486.813 1735881.496 13944338.43 14577528.43 1498882.667 2270315.543 8427665.722 8296072.219 40537747.31 38019926.65 24007133.04 23176981.77 39738274.19 11669854.53 4980408.065 14508083.83 14491052.3 50282309.71 107797.8805 119603.8561 122448.5829 112920.07 113615.6559 7294085.659 7876944.109 8499732.53 7816054.362 7336457.628
alpha-Ketoglutaric acid 23183053.29 27268051.26 10791850.53 9408155.811 11349322.68 12214121.92 21794355.92 28920461.56 34041528.83 46974922.73 29462336.88 16342897.41 14678603.94 18672911.56 17487394.59 19486035.74 15122844.43 18996697.31 28134723.53 36519271.64 22961098.29 27136622.55 36798563.35 49218605.03 33201157.51 32112997.14 24597536.09 21796515.38 6555200.728 9203714.225 3106279.955 2403117.127 4349967.177 4995947.346 3031484.154 1861366.143 4154655.915 3626363.302 3048374.087 2994762.074 184399.7042 204051.3086 231682.5661 94721.5604 119783.591 34188626.05 31721888.91 26723323.68 28184997.84 30879496.79
2,4'-dihydroxyacetophenone 15744585.94 14575840.69 24658589.17 25038248.81 12863856.08 10312925.63 13287919.63 12470694.81 22509019.4 19700904.07 11597885.14 11169609.13 11372700.87 11742820.38 22336528.46 20362800.87 15642719.53 15918041.21 17641651.02 15786059.31 27223301.37 13538127.72 19136724.67 15940877.8 28136683.56 27690255.28 16389479.81 16576036.06 31922851.18 28926008.94 45893070.13 48777575.46 34352223.32 33474457.57 50922491.15 44396679.03 28297468.56 32249779.83 29079073.69 27422057.26 890136.9678 800266.3133 907087.8765 536474.588 826383.3992 14191670.62 13386899.93 14705760.84 14363194.74 16259303.37
ceronapril 9050905.545 9128012.899 19787865.52 17764282.14 10759106.81 6545991.48 9483546.443 9998728.151 18693121.2 12629544.4 9704235.873 7691482.6 10765127.46 9630773.346 12890584.43 12023354.51 8334512.942 7607768.24 12222321.94 13474160.63 13102401.84 12304618.94 8504480.963 8038211.634 19068661.86 17165832.4 8517128.415 7741074.397 20164582.27 16772777.98 48342221.61 39035621.42 21137979.81 27646127.64 34055499.78 34847800.36 26103196.82 26402783.94 29838435.84 28806824.55 114300.4318 259972.9885 451979.7192 96027.20269 259566.2914 10369700.31 9965384.068 11032777.8 10083288.21 11697875.35
NP-003399 26906118.93 23895889.52 20752433.23 19227118.78 43894851.06 34572084.38 10673634.34 9396307.078 9091519.426 7830070.33 17097443.9 14229019.96 12810496.44 10323617.65 6076483.49 5273685.834 17445212.72 15447037.47 4941693.953 4237773.135 5506963.115 4731667.975 36126197.04 29328566.25 24614928.95 23262150.94 4734318.238 4357690.653 12744741.18 10296938.72 48743250.23 44114953.98 2572870.639 2386468.841 14399348.07 11986380.56 1191021.095 1003166.064 6305213.944 5031001.951 47818.14408 56105.90615 85393.05495 52529.59892 113217.9428 6662673.847 6577279.569 7147986.623 6724243.903 7257464.318
2-[(8E,11E,14Z)-8,11,14-Heptadecatrien-1-yl]-6-hydroxybenzoic acid 4855006.64 4220286.547 464011.143 367201.8934 1129374.902 1079836.695 1320309.587 1065486.135 7359234.605 6434270.425 374652.9435 335684.4945 442991.9372 556893.7988 139743.9574 146975.0852 1284490.354 1195403.892 4991189.287 4486438.786 2199190.695 1695808.019 7716682.607 6298452.449 4121977.308 3625311.813 1873056.674 1968040.128 2044659.769 1620646.268 16990569.88 15411982.96 1970797.69 1510712.658 41332957.27 37258204.4 54638568.9 49278680.43 22512941.49 24042340.79 98707.03299 107177.5201 103680.1485 102570.7738 99833.72375 4742963.574 4665517.413 4765909.28 4728357.854 4902194.474
n-Ribosylhistidine 14116062.6 12466251 27285229.44 18580969.35 26222435.46 23808960.98 17747996.17 7550680.001 16845004.84 9934128.722 8486638.981 11127949.22 23427722.54 22824936.17 17468533.58 32225562.79 18208768.7 16604060.89 15564783.65 19923257.34 13996062.54 20815251.75 15133941.49 2977568.121 19318290.73 20095936.79 18431547.71 22259134.66 20303186.37 25417420.91 38623979.64 40852465.25 47994484.03 47915647.55 6140030.139 8803911.615 38988129.5 47118948.37 7010908.091 9190739.609 158999.3313 187572.6457 170130.0229 176659.5264 165279.7801 19704046.4 23191994.15 21871563.55 22078355.22 14685468.59
Formiminoglutamic Acid 31852883.85 26618450.6 18895032.92 28742647.96 32691856.98 41959519.6 24090180.14 32553230.97 20456289.68 24066531.81 28838221.25 33988700.45 21517068.33 23635063.45 29592151.44 31575391.37 15835508.31 20742180.26 25575562.21 21976106.82 24834229.73 35668708.26 30307452.51 33057651.15 25686462.85 33069065.78 28056161.04 18388101.11 32724274.44 31611468.78 35016336.34 35710097.98 23648830.64 34266179.44 29507619.54 27874133.24 46986095.58 45842455.99 33594491.68 26262445.23 1471884.301 1278376.298 616303.9444 1795321.122 1823743.561 33775215.57 39226318.97 39957483.68 44985236.44 29635276.67
2-Oxo-6-pentyltetrahydro-2H-pyran-3-carboxylic acid 5928781.814 4014555.718 9268591.641 5939232.421 7849978.513 6269639.542 6381129.929 4815227.575 11078775.43 10384821.15 5278633.288 4698082.581 5930861.243 5857705.294 8934390.718 7952291.056 4219557.322 4031447.685 8679286.925 8368557.468 8632474.809 10048176.03 7930480.843 6491298.808 15291704.3 16545725.81 3614542.412 3362733.009 11186063 12092005.16 49702542.77 47933821.05 23841502.47 15905562.26 32855636.78 33556521.87 20587110.9 17693885.09 29878391.66 26844848.65 1107751.331 591775.0859 837863.2003 1293036.519 1199300.289 3591855.07 3592601.719 3425448.965 3871103.313 3424413.921
2-Anisic acid 9605924.744 9364484.728 15221631.05 16079076.85 8339916.586 9680730.426 8573227.333 7660327.343 14075065.13 12288154.82 8187198.552 8552950.405 7149258.554 8415665.782 13132172.57 12015266.09 11951516.31 10473091.96 11802849.4 10748036.09 22680763.45 8339174.171 10925672.77 8933239.746 19608876.44 9558936.411 10834619.22 9888421.752 16152519.55 15561860.63 46943454.96 46393731.38 23685871.41 23579167.97 49008949.11 46209227.67 17827151.99 17998429.12 31708793.43 20415975.94 505476.9755 341712.6034 548602.8638 181643.8835 475554.2837 8707049.987 8566775.214 9133468.766 12196331.39 9476058.908
Gingerdione 7708266.694 7321529.876 3157608.11 2903304.804 26380652.26 23367193.02 8340584.972 7570056.441 4287421.508 3891309.505 26850257.87 24569975.21 11997863.83 11573688.98 680189.7692 729336.4789 48064314.78 45103705.33 3386188.959 3194417.167 4962178.51 3554362.467 2069675.738 2138414.645 11514822.98 10973790.63 5823848.607 6108063.777 4447306.77 2249763.364 39874252.61 39719695.29 11407746.84 11039872.18 9038065.836 6943917.763 5606746.138 4664624.435 1412976.002 1842991.631 40565.65971 233248.4593 285988.3687 269455.1091 44973.83507 5438902.362 5380787.083 5123531.94 4930323.138 5342785.717
3-Imino-1,2,4-oxadiazepane-5-carboxylic acid 17107230.35 13992141.7 21192650.47 19053511.81 5306537.015 4077037.221 3858424.785 8368630.499 9648324.208 9750634.9 8768139.44 7531601.338 5418761.425 4228836.387 10739228.86 9574154.332 11158614.39 11397113.63 3095903.564 8774607.041 17176029.82 13589993.25 11737345.28 10114827.06 19232304.34 18472306.44 3435423.863 7677865.877 20914823.45 16318607.9 11203610.11 9571586.555 13496960.69 12103074.65 13849020.23 48049106.44 9638939.126 8705968.632 40688908.17 36237130.59 6767040.928 7989926.022 7048915.62 7558957.844 7041261.82 10314196.54 10800511.26 12569699.1 11390321.24 11703875.15
3-[(2Z)-1-Hydroxy-2-buten-2-yl]pentanedioic acid 18731441.98 17398167.34 20778063.2 19027534.14 14742229.79 13627693.26 19794679.05 18669652.71 24978789.95 17668261.9 9701088.834 6901705.067 20468880.79 18339721.55 12570798.82 11413162.14 17751927.33 15450368.69 25600144.72 23144628.42 17619960.36 15479324.19 22079072.45 20445283.17 28956770.96 29522165.21 9589455.51 10185607.06 19449237.49 16586954.9 46259759.99 44165106.4 50379982.99 47876408.12 47950277.83 43551231.89 35135216.04 39405498.47 38230754.74 35513279.07 303036.9991 277511.5912 342812.4497 281971.6656 311106.9592 12200090.5 12195694.45 12318105.86 12409244.7 12298689.22
Tetraacetylethylenediamine 9008289.977 9281076.822 10812614.71 12611236.51 9345407.558 8464173.469 9869044.481 9191154.44 15583591.01 9919995.715 11155559.27 8325115.086 11331626.19 8363890.49 9106692.297 9427076.806 11598610.01 12719827.1 9976619.102 9823221.6 9731729.455 10119338.58 12996515.69 7838565.647 14662955.71 15450765.5 8601766.988 7882426.634 13887080.7 8983531.582 43154299.3 44520540.21 18383800.21 24749501.59 29177441.74 25957779.39 35589558.14 30521737.97 34580113.83 49022971.03 146713.1287 131715.3758 97293.06779 147901.4244 143231.0684 7893239.469 7936085.192 8254547.947 9111659.215 8173703.233
gamma-Glutamyl-3-[(1E)-1-propen-1-ylsulfinyl]alanine 13087548.62 11821578.92 14457178.85 18778340.53 17470816.34 15599279.53 17588446.6 16389601.72 20991210.84 16887759.67 13630661.23 13174217.73 17896974.15 13887676.21 10295385.49 8943603.604 9614004.487 8965061.966 14591812.01 12979453.33 20630179.67 17559332.57 12941750.35 11094680.22 22282496.47 21065514.13 10922357.83 11322253.52 18778133.26 15217583.34 32142577.7 29141309.13 15289391.09 18211911.17 33887941.72 32086356.26 23294449.69 20981606.5 53028999.14 35654243.76 63949.08746 44109.84836 61542.45879 44352.49636 76424.38484 8462191.174 8493687.113 9094284.521 8506498.535 8976955.621
N-[(2S)-2-Hydroxypropanoyl]-L-leucine 12972080.99 12654305.86 7970549.496 8483870.986 8023479.587 8212296.176 3589468.017 5878777.474 15454450.39 16135249.57 7478871.122 6972528.559 5635292.222 5094904.42 7463077.92 6385079.403 14435675.16 13265384.68 11591815.46 12687447.98 11476399.32 7762126.399 14044077.78 11005249.49 12450613.31 13281381.1 5567029.815 5587877.057 8458799.755 2701776.899 4367174.039 2865825.748 15690545.35 14837345.35 27044826.89 24041448.86 43283745.9 39437011.14 50050661.7 46234276.48 383149.0099 287188.2133 336722.0086 319437.8351 378135.9572 7265846.269 7501748.85 7370790.692 7896244.327 6891024.712
(2E)-5-Hydroxyferulic acid 13966017 12949823.12 10264144.67 9227601.327 12375959.04 10566024 9510782.913 10702934.19 15111816.07 14933670.04 46468358.72 41264342.85 5618167.946 4983853.831 14929179.43 14388415.38 10263394.2 11705682.22 9875689.152 11636934.3 11102179.71 9695735.52 13809612.08 11852343.82 12817944.88 12519164.26 8847108.125 8854581.264 10757702.64 10020711.9 11486794.56 11981123.21 11917477.63 10592585.45 15324355.73 12917605.92 15450280.84 12862791.73 13820018.67 12110795.39 70911.31636 83226.62353 96122.29585 111148.7011 88292.07951 6947054.531 6311644.644 6289320.195 7071293.71 7519041.136
2-Hydroxyhippuric acid 9258310.11 7919520.862 20114529.82 19234939.18 8741450.855 8366435.219 8970037.999 8236117.328 13533484.24 13978667.39 9312107.769 9060326.342 17203558.97 18189158.06 7964991.387 7634241.745 12655074.55 12047783.37 17266947.77 16239662.64 19382537.11 16344714.27 8869711.574 7929707.807 19935250.82 19874082.28 8457428.028 8321218.262 25590482.82 21529623.04 47358156.8 44676690.35 28678783.22 27905815.96 37527557.34 36035841.47 15278581.44 14479080.89 17905616.16 14087543.92 45200.11761 43972.09405 63966.67217 46959.25388 47362.05255 9765197.615 9964065.214 10697162.83 9653841.816 10261013.2
(2E)-3-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid 87966.97206 108102.5693 108339.0801 98761.07054 710509.9281 610923.5582 429402.2414 1124275.82 312327.7599 314882.9042 16162307.65 17358300.82 134043.8541 209309.2766 139031.3506 103288.0974 143652.6933 245078.4325 278828.9294 142608.1084 931211.2822 560110.7348 547966.1262 81281.29339 39476013.14 43303880.31 1274760.552 1052438.31 105894.8393 108289.7722 324909.3607 346817.9695 304095.2139 268675.5836 523030.2722 495346.2489 382597.8488 305666.5149 701947.7276 5129099.152 42543.20163 35389.78915 62484.63976 31806.0753 36822.56423 103745.3057 299191.5806 1406351.249 1406351.249 367854.6318
N-(Carboxymethyl)norleucine 11754923.11 10483667.7 22905056.46 21775183.91 14868038.99 19536355.52 16734873.74 14890629.73 27507517.12 19097209.62 18548201.44 12674919.54 17628776.3 15046111.58 15220973.24 12776807.17 10498168.03 9892098.896 17316055.58 15270150.38 18552071.09 14630163.66 15849253.29 13062854.82 25897689.88 24571669.82 16000973.43 17564157.79 21579958.34 20930751.49 47302835.49 45222825.81 43970713.84 39158389.63 46908576.89 40067768.11 31892425.96 30186218.07 49805092.97 51204700.54 86522.28973 109753.4467 196255.1815 93989.77931 59407.37507 9463633.084 9635526.077 10101441.89 10342300.25 9658382.279
6-imino-5-oxocyclohexa-1,3-dienecarboxylic acid 6088567.024 5851047.468 16083453.09 13381538.13 8583641.823 7799282.686 9236024.771 8997460.086 11595543.49 10014257.08 6483291.588 5528853.312 12170548.64 11340630.96 8915096.898 7591846.088 6900224.915 6530902.255 11132876.11 10473097.91 14040964.75 12508496.36 6179105.543 6014549.242 16151169.64 16187014.97 4736579.562 4259805.304 15724109.74 15001320.38 48098720.72 42418215.26 19275962.7 17169381.79 43610856.64 43107248.96 11096932.61 8918754.486 11173809.59 11981858.74 110779.5566 77474.52834 151651.7863 101821.3202 106216.8628 5972696.221 6106605.219 6073983.792 5518198.355 5823384.552
Verimol J 6795809.499 6128619.701 15546595.17 14352962.68 8814845.416 7480911.916 9430332.496 8941555.6 8238998.693 8377729.243 7568093.496 7475758.443 8988314.765 3884337.74 12481686.22 16182730.51 12535215.86 11309065.2 10394708.46 12908704.39 5694591.1 4680351.946 6351950.289 4472873.806 3946211.561 5408567.318 9620882.412 7098043.824 16479873.36 27499859.08 41728983.27 34197347.79 32654212.75 36632818.56 49190991.89 36816531.52 24368288.78 20409668.94 14709706.39 15835159.81 911571.3132 3196170.94 3078273.463 3405530.541 96938.85074 4211645.275 4388755.406 5282574.459 4832501.582 4890217.158
DL-Glutamine 4576381.729 4670261.218 4567393.421 4073840.908 6982845.9 9120148.481 30060080.55 6128819.598 12902816.28 12864907.56 4914929.661 4086697.548 14189223.05 6882418.388 5048348.504 12700469.61 3554589.016 4125064.247 3200826.903 5430653.425 8070457.766 16157559 8359806.894 2015903.49 12929959.33 6329795.279 10796786.86 11472080.66 5241134.331 20393205.02 49678485.19 40072505.76 14369223.52 12154912.18 31412341.3 37386009 35650176.91 28687565.32 9667019.78 28237679.65 376256.9192 307803.8226 444898.1034 326665.4758 342950.4056 13393946.96 12467141.9 12009722.98 29152086.98 15552925.63
NP-006862 11844784.32 10591722.3 3765681.097 3655506.581 41937942.12 38840522.87 11763707.47 10093448.14 4943228.464 4207346.287 14178033.52 12865454.41 15070913.83 14052261.56 454246.2933 335784.664 46840632.2 41619074.64 2448443.488 2084646.543 10170323.04 8314274.901 5034664.553 4327198.658 21231367.31 20600471.22 8821963.954 9917374.423 873841.3008 581164.9062 6051241.324 5285559.009 252090.3264 454862.4932 5713399.751 5193291.149 344850.7852 410036.4419 2651447.875 2510209.469 107381.5761 106189.0877 124016.2618 103318.2756 121516.5495 8547748.639 8547292.784 8759854.915 8512487.628 8733169.109
MFCD00053704 12320570.53 11689156.37 18883641 19037496.94 9475326.09 9272787.99 11046134.27 10496351.8 26008484.25 18540494.93 14437982.94 10917672.19 13706892.19 10757816.81 15731208.86 13869411.61 14212951.55 13357993.61 17150767.32 14587699.11 14210171.71 10880561.92 15082506.18 12765146.27 26520743.73 22556013.11 9228700.451 7542314.252 17586325.55 15223449.32 48313679.04 44358555.16 30333007.3 20043685.9 5292271.392 2897616.788 44561783.69 40845972.65 23290044.39 46664814.21 388459.2568 341573.5235 398566.5069 323986.9876 388384.5078 10257460.04 10023262.28 9560746.988 9897645.046 10006272.27
6-[2-Formyl-5-(hydroxymethyl)-1H-pyrrol-1-yl]norleucine 5198852.612 5170870.339 12236380.58 12037586.48 12912502.11 10883566.85 9828881.107 8602184.703 14102366.92 11945167.52 13212845.74 12102833.11 9440469.064 8657112.08 9268259.174 8203244.78 12692423.32 12139089.1 12589826.45 10672461.96 8305898.802 7040867.873 7458845.113 6473381.574 10350441.2 10294991.54 6097983.844 5677577.41 16265360.23 13034347.46 46403907.95 44960785.92 48940427.98 42841544.57 23103457.21 24305120.46 566425.6277 2601015.15 40512511.83 40205918.78 42155.40806 32316.57201 80058.6124 32155.07148 52096.91047 7752633.84 8123363.896 8320949.157 7498591.558 7609855.712
2-(6-Amino-1H-purin-1-yl)ethanol 8636045.275 7694476.344 4094071.68 2355952.757 1903118.161 10723930.59 14173234.56 1477455.601 2293527.301 18359776.77 908243.8287 5718164.313 1262339.445 12785601.87 2763768.904 13917437.81 6720554.128 6206324.571 17979389.51 11105804.14 2448859.418 13796032.43 11967190.56 9440055.069 1895633.118 2922795.514 9640039.762 9667940.062 18860445.88 19584032.78 14065225.34 6500897.448 24648674.5 23867072.05 6065769.62 10553853.84 31916390.58 29193786.13 11469057.57 46029669.42 258628.9942 160477.466 371990.9635 93450.36853 91744.57592 1257893.618 7696907.729 7648970.23 7870580.708 846062.9712
Quinolinic acid 13728599.12 22963308.42 17985785.39 17305307.23 25685355.12 17347939.32 20071763.41 19152413.87 21031727.12 24049113.44 21571733.1 26628358.91 16685753.66 18532337.89 18565381.16 19508316.84 26050834.45 27797029.34 19890354.22 24080275.96 13394314.03 20576135.52 36274356.8 7923240.109 19936582.05 20123766.16 28361989.33 28136158.77 26946803.95 27653889.58 36725289.93 38244266.33 32758727.74 47399979.58 35386467 32726577.08 43991070.18 42651644.63 32770133.97 26702437.84 182404.8237 117540.1731 226615.7444 114663.7126 114518.3344 32001374.2 31523810.28 33366614.49 31258336.23 34359443.28
Pyroglutamic acid 11276101.47 10203959.89 21210786.17 20075668.44 16188048.73 14018209.41 13448871.29 13303087.36 18091963.72 16915959.16 17381451.95 15647988.04 13260811.36 13625653.44 17913467.56 15873420.46 16196452.08 13949016.78 13490324.18 11575534.1 16273786.67 12987695.66 12896866.89 9740178.29 19227223.78 19730479.49 12688745.24 12366331.43 18776069.47 16181988.25 47283699.35 43224234.11 40453200.21 39175788.93 44221643.26 42536950.74 47935101.69 42509318.25 42288707.14 45104850.12 999854.6379 586917.9741 1669451.77 592933.8003 28638.48264 12952798.07 12575722.29 12060153.57 12449004.07 12828832.41
Acadesine 17932017.39 15119569.74 26936944.2 28935332.69 36315260.65 36929380.74 30862744.4 28064242.85 26696768.13 24472256.5 6771484.805 6535708.201 18005891 19162450.89 15339353.11 13307198.5 14082890.75 12152979.77 17795540.86 19006965.42 29975714.81 25670014.18 20707840.51 18642213.82 23473312.58 23111925.54 13222592.95 13403981.83 25088091.65 23930321.68 46787125.6 41786259.56 28668092.66 30142262.63 34824723.88 34545532.79 38683385.16 35766638.56 22987025.61 22904459.12 74431.3925 71300.43472 86877.308 72992.5529 75243.00101 10071600.91 10171746.74 10552449.29 10373610.82 10320802.43
Leucylasparagine 20116130.74 18358544.99 5831872.381 6255365.402 2906919.425 2772701.742 20220847.35 20911259.21 13355429 9469876.636 16240076.51 12305307.82 14380667.97 12592905.79 9206465.417 8742237.935 10303065.25 9582127.561 14905059.24 12531021.7 23011261.87 15094669.75 23057100.37 19486258.39 14528539.47 18640454.97 4586393.356 4747327.736 5981093.559 6765922.621 35094502.96 34042364.38 17780008.09 16237533.61 12424265.65 17668410.63 13115363.96 12324768.94 47178416.93 46468412.35 98808.66324 70584.00867 113849.7429 112449.9796 66819.86775 10657123.78 10919013.54 11193502.7 10867272.97 10669302
(±)8(9)-EET 4572699.636 4285516.803 7000273.006 7192790.416 8905064.444 7477411.25 7999500.632 6664605.092 11869926.72 9963273.434 4177665.374 4240195.73 7914749.983 7380247.093 4870950.651 4215296.766 3758670.13 3449870.671 8605583.994 8008223.551 10255019 8435491.4 7552526.136 6851506.076 11291277.21 11227729.84 5717671.946 5577817.351 6067074.299 5138736.605 21418484.26 21089620.63 31735974.37 29864882.12 48516456.62 49758806.59 26087631.88 25196009.42 48195066.25 45590116.52 38560.60284 75175.04419 43421.0388 35555.50322 35706.62668 5319547.971 5121751.702 5378117.825 5275849.259 5739203.5
(2Z,12Z)-2,12-Tetradecadiene-4,6,8,10-tetrayne 44384421.68 40629749.6 41609309.47 40393633.89 47082866.16 39562964.66 36909723.57 38625239.44 35288634.26 31643772.46 42807414.89 36546488.04 39924401.21 42586927.65 35662454.25 32769374.46 39584342.68 36927362.57 37711535.48 37333412.1 39987873.7 34768011.51 37372480.3 35432241.64 38638264.66 36807659.73 37443835.36 38146665.96 44346177.41 37265678.29 31725477.93 27663871.2 39021848.89 34128277.21 34526390.15 30369827.47 29865009.48 26403514.97 24903207.53 23056819.27 57992.03098 70005.59009 72199.55338 68178.29329 66427.25514 22679141.98 21528021.1 23649521.31 24305704.34 25751385.71
3-Methylcrotonylglycine 4758892.851 4311254.113 5838005.439 5878446.644 5494050.315 4906845.612 4833278.464 6241420.845 8663814.203 6264297.241 5098685.951 4067146.742 6323081.155 5656951.84 6787492.793 4481799.488 9743708.224 9149939.075 6247940.232 5448825.253 5948661.632 7543267.888 6715150.977 4715818.84 6595535.666 7820244.799 4726989.068 4745620.943 7887177.387 6057662.51 23449900.77 27682532.37 14068998.5 12999506.29 36550954.75 9010970.291 48715876.73 44103080.55 16519206.69 27356583.66 48098.27432 448783.0678 58680.87086 520993.7827 686530.2752 7204650.962 7246123.406 7613018.693 7109390.596 7518079.67
Valclavam 3383376.129 4779162.857 5817379.498 5888861.778 5928217.785 7552719.699 9060264.86 8644207.136 5499225.813 4535900.708 4517916.501 9005146.699 7213062.237 6917688.821 2851207.229 2480102.438 2388986.812 2382209.332 6015155.02 4704263.821 9663376.529 7884297.568 4435460.694 4143681.549 8806933.837 8603986.595 6094819.392 4687352.559 4378798.17 4762453.474 24507041.5 31443438.03 22164439.63 20157283.37 47689722.08 42227738.46 12773704.03 12253576.03 21586346.63 22753696.67 103293.5048 102908.0983 122554.7098 102514.8963 104908.607 4696830.761 4787162.07 5139299.253 4115536.925 4968493.383
(2E,6Z)-Nona-2,6-dienal 13367489.2 12124605.61 19587824.2 18423785.6 46626712.62 38843441.07 20143179.27 19014619.82 24318023.12 21699870.32 33127077.62 30369348.22 23028864.36 23611196.45 17503139.28 17296166.39 18532098.08 23256137.65 18753609.28 19544330.32 22242598.37 19265790.28 9970194.83 9295076.743 22969366.41 25626487.22 17977476.15 22922943.5 13346822.05 15631567.66 22299436.73 14629930.86 38656903.42 38307351.95 32390001.12 32832726 23758815.01 20275320.16 19270719.9 19286093.68 638178.3217 415786.0247 368843.6434 552044.4767 671685.1267 10984763.71 10361870.01 9755305.024 9678904.648 11027798.15
Picolinic acid 12523889.74 12614603.48 15286736.97 13858643.23 11569491.33 10192520.41 14330986.29 13433571.4 14850059.37 12483186.79 13884565.75 12487031.28 13774052.11 13285961.87 14295155.47 12187362.08 14597455.47 14751572.59 13915589.76 12860247.74 12957498.07 11898453.84 12138908.1 9771398.07 13832562.73 13262212.41 7544380.665 7558958.312 16462437.63 13821761.89 36892747.03 33903388.83 28359867.8 28477211.5 41450371.63 39725568.55 41498867.98 37675887.42 46734820.44 44658213.96 596206.6236 434758.7447 857299.9106 532235.6459 553943.6954 8397032.535 8334476.17 8715319.676 8978638.727 8833897.964
dacisteine 7650010.047 7472743.553 7360126.371 9441362.787 6699073.441 6582566.326 4606270.393 4363613.587 8829961.117 6305498.926 7477750.365 5757170.437 4234985.897 3597123 7735390.958 6231036.165 12032848.82 11407151.16 8788301.49 7982067.251 4504172.43 4447548.055 8810706.845 7590229.013 10549665.33 7260430.563 7095600.767 6409932.803 10651214.73 6879106.895 45727560.26 32336013.83 37618096.62 33915232.62 26044337.27 28427765.48 19868363.75 21607997.93 39301071.84 35753684.65 120491.7276 139341.3246 125083.5107 99489.99887 126332.3205 5549029.938 6293889.401 6631729.414 4961972.761 5191153.671
Tributylamine 21923955.91 18406431.18 25990899.85 20987381.56 24733475.83 18842716.07 57676216.94 46317544.6 33693664.58 25841971.21 24407286.32 19692716.57 18743079.29 15564968.97 26365129.84 20719454.27 24622316.82 19067565.13 28776665.85 25300927.72 21156090.95 16628671.36 21405194.29 15704911.31 14460181.01 13161681.23 34251825.9 30978255.21 38649790.57 26966057.61 19912858.38 17772063.91 29863685.58 24694466.08 24964944.88 23972468.5 39700831.46 33580566.82 38701131.02 34683217.39 135162.3007 128949.792 154706.4526 31366.30875 147082.0624 89479.45254 109795.8208 132325.9391 75476.77285 107097.5326
NP-016101 10856390.14 10329977.77 8093076.634 7639408.429 10539288.4 8318603.527 7224145.805 8508906.611 12710843.54 12385819.02 44653968.65 40161891.52 4092870.461 3765346.145 11471694.97 11063147.46 8510318.432 9476166.048 7561539.232 9321961.4 9969454.095 3906766.913 11313995.32 9627946.328 10773305.32 10667648.68 7193688.358 6967868.154 9083529.557 8061861.669 12602116.47 11148154.27 7944174.147 7037257.888 11628385.65 10072590.54 11031289.06 9633713.125 11255154.87 9787854.497 34970.03907 37293.34826 40329.98029 35123.97021 34336.78178 5777394.902 5197058.413 4846229.254 5927843.559 5990808.704
Val-Ser 9129580.105 9028826.702 14271383.11 13276378.68 8545921.409 7235885.899 12226098.85 11326775.58 16906096.88 12318564.7 8312984.358 6653781.338 11364800.36 10579317.11 14402274 12077700.73 10821276.57 10393233.34 11347560.55 9665000.721 13119175.59 11197289.64 8923341.945 7612553.283 13343640.61 12794913.02 8534429.464 7661951.483 11524227.14 9838233.224 22321843.41 30018520.84 25325610.12 23597420.35 33175030.07 34345147.04 30610052.08 28630889.99 41331044.17 42795768.63 154388.7003 146533.3381 172461.7397 114204.8193 99166.5913 9010556.815 9102872.436 8499616.144 8554190.62 8205936.564
tranexamic acid 5773388.536 2918489.385 19237964.53 17704797.27 39660690.51 33462359.24 8705587.998 8398892.241 22502629.12 19568769.6 25413228.7 27765369.74 8584664.292 7882910.579 23361906.17 19830674.78 10755810.73 11214612.68 14826527.7 13381561.42 8119381.149 6440450.819 5832658.38 2202315.86 30210193.18 28377276.05 13266919.31 11903070.52 18455775.01 16016000.87 47681916.13 42384668.86 24514593.55 21929167.47 42433394.83 37731887.13 22888218.65 20866396.77 29732162.66 26833438.96 185144.4022 214880.5417 192413.4635 237915.9461 246916.0275 7840631.728 6950540.298 5300601.425 7668405.487 6932416.519
5-Hexyl-2-oxotetrahydro-3-furancarboxylic acid 15409761.7 9360493.724 8638244.175 7323698.277 26463763.69 22360372.19 19929270.59 18135688.63 10585647.01 11704502.05 41276688.94 34172995.19 21933450.65 21595265.31 4124884.203 4297982.996 24335610.33 22618187.44 12814523.61 8891691.301 14772009.96 15699294.29 6209191.65 5669304.288 32473108.3 35349465.34 6091377.507 9757852.127 3447703.425 3222577.934 12163820.76 8592465.026 6044698.643 8219746.627 12037361.75 9801753.108 3904804.47 3994965.894 5535198.791 4798382.345 1858883.394 1040391.647 1805970.91 1536579.302 1718469.942 4384271.043 4295963.755 4712656.826 5387525.077 4699264.222
4-(5-{5-[(2S)-1-(4-Pyridinylmethyl)-2-pyrrolidinyl]-1,2,4-oxadiazol-3-yl}-2-pyridinyl)morpholine 13265947.97 12521298.61 16859860.97 15125353.54 7295474.442 5840753.93 10623761.42 10615267.41 9571651.463 7316081.924 7174321.003 6632739.024 9232411.389 7415385.583 7496994.733 6538269.787 12129943.52 8472408.411 9599141.132 7231633.601 13372820.85 10355420.5 8231188.842 6650423.907 13702605.75 13120921.15 8431264.448 5224692.994 48207134.93 35323930.37 39996113.23 34848789.48 11028366.31 10990189.22 34718681.04 30029852.3 7043071.256 6467309.14 16666734.61 13125898.08 2156705.992 2617853.938 2239720.784 2374302.446 2403420.143 10014061.57 10046759.54 10303799.46 8854763.191 10435140.45
4-Hydroxybenzaldehyde 1219560.219 1231667.485 1306754.99 795804.6978 3777668.109 3723955.83 11753896.09 11648099.72 6616782.382 6385247.73 35954734.63 33743054.87 6053695.749 5211945.801 1257827.67 810255.248 1509788.634 1639355.673 6675355.949 4613462.929 29507128.42 26073729.98 1085249.605 889542.5205 42664213.79 41240667.22 1582546.706 1567776.541 819623.7275 681036.6585 1694017.285 1308041.119 1108420.245 604947.2394 1308823.65 822976.9056 726695.9486 658257.802 15732110.44 13308272.65 670008.5644 505327.9375 919505.7072 523709.1997 668067.0228 3849356.816 3531901.93 4060163.056 4359138.051 4550680.438
1,2,3,4-Tetrahydro-β-carboline-3-carboxylic acid 3492996.312 3177850.736 9438517.038 8346149.076 6732919.348 6412144.391 4770120.385 4048408.891 5400762.83 5256828.025 3908996.417 3671517.843 7658269.038 6998005.118 3817057.872 3839288.359 4285336.386 5486629.123 4545932.018 4122723.84 8643773.364 7967099.16 3845522.715 3158019.47 6987824.992 9463236.648 5015283.434 5088932.992 9000406.764 7730804.484 35908471.67 28112785.8 17549725.57 16934590.18 47548673.34 46975487.9 20906516.73 18858935.97 19765097.73 18141497.45 44128.1826 52887.54358 43372.58086 49591.02818 37369.23142 4689346.127 4534113.51 4489235.347 4552911.757 4801976.334
N-(4-Methyl-5-oxo-4,5-dihydro[1,2]dithiolo[4,3-b]pyrrol-6-yl)butanamide 1435433.748 944200.7316 447442.1579 435241.6159 1378910.038 1138825.975 362727.1818 331452.6333 433578.2666 445931.7869 1875503.19 1289132.473 600272.4067 625105.3451 257798.0655 257759.2568 5152270.604 3504832.254 272747.0044 293330.2622 728430.8784 628431.2002 2706759.809 1616107.872 749101.9098 720686.7966 1492873.513 1435665.416 452492.0257 376239.6698 17438706.1 15181003.15 32606585.66 31751631.28 13137744.72 11508991.07 35368648.35 28638112.93 7237471.244 6067129.529 21043.27841 50286.15687 20116.63943 32067.05847 25242.59841 1234571.565 1138515.551 1171119.347 916245.8369 1264418.605
Benzaldehyde 308687.5366 159285.5618 1438035.938 1652097.509 3702707.494 2805310.744 5140043.763 5285977.649 2551148.31 2185054.167 27284714.38 25987565.89 3311531.881 3048243.027 493254.6354 464963.6795 2062591.497 1700977.994 1716380.373 2077742.457 10963493.04 10805657.34 517008.2566 474761.7848 40691078.61 41919017.03 611903.3051 434514.1892 711355.6402 677920.0707 1447252.425 1442408.145 1053929.767 1034467.243 2139415.949 1658818.578 1173323.413 873511.1991 2576736.493 1272751.1 31265.31067 28763.60691 37294.28006 112960.79 126598.7341 1845529.033 1759722.839 2070550.664 2099419.37 2179935.903
miglustat 4315200.445 4228446.413 11390532.55 10634616.51 3930605.242 3667146.77 5887704.5 5235214.869 7036510.445 5526420.751 3199498.315 2908453.664 5126729.97 4305914.589 6917700.661 4974164.043 5871800.439 5452947.691 5566719.902 5118338.159 5988351.764 5385389.046 4826587.215 4385145.31 8854550.491 8564191.017 4188049.412 4069028.276 12408756.97 10275882 43729048.64 43682324.28 38757547.32 33381856.59 21836989.05 19863600.76 22462302.09 20917222.66 13057513.13 13861352.73 31713.42689 65974.24167 38479.01904 36823.58214 29406.60123 4422680.974 4494034.071 4842726.939 4424607.006 4682418.824
PIVOPRIL 2886589.104 2726881.967 5178038.459 3003797.316 5894540.188 4477536.715 3847925.314 3173203.035 5891038.381 5694311.911 8559432.461 3707452.366 3208200.204 2848253.852 4447704.243 6970828.562 3931916.768 4157324.01 3503505.368 3565880.617 3055132.603 2609656.716 3565555.901 3252292.447 6425702.061 3263942.37 5267918.81 5121448.673 6876543.675 3941476.535 42805298.13 40309301.07 19817625.54 22386215.23 23715975.2 22152287.26 17020148.32 14777910.91 8103812.277 10148549.16 258141.2698 168084.1871 40423.33271 247337.2268 212238.8786 3165379.876 3269049.663 3744200.323 3644010.834 3425278.07
(2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion 14403851.55 16093276.38 24325008.05 17452740.5 18889454.48 12284988.05 16958091.42 10790325.71 13123317.82 20028595.9 15103356.79 19456667.45 21093507.67 13195721.09 23974646.17 23269665.29 14231273.36 19827857.48 16633324.13 19242027.93 15671438.44 15058660.09 14614720.46 14078081.76 11501975.02 17096498.85 14325603.57 14202219.07 22802233.32 20110115.57 21389186.3 27073993.81 43038212.59 46410988.88 20114254.02 26480207.61 46052121.29 46590763.51 26057750.07 20961450.2 839815.7623 228958.1296 1095329.896 712739.6794 250540.175 14955825.03 15427958.32 15737229.49 14012125.88 14942616.44
NP-000124 7674992.507 4824900.636 14668076.2 13816560.45 17452291.3 15455941.1 7689640.836 4468325.012 12015216.26 10522001.7 16698349.53 12418833.36 6209835.855 6278121.345 8965688.253 8620437.741 11319077.22 10560835.97 6612135.105 6140654.324 12858332.71 10441193.18 7367670.78 6215983.099 15149506.92 13681243.08 16803723.43 16861080.07 16877388.37 13035123.31 38532593.21 34505887.62 15214649.9 12440620.46 46311041.88 48561071.51 32658196.01 29874777.61 19963462.11 18310553.87 343882.2177 108068.7941 424179.5464 431292.7912 511290.9199 6380641.826 6564203.155 6537960.44 5984393.981 6253226.988
Cysteinylcysteine 2334608.579 1771323.689 5187428.159 6554971.588 286671.1821 632355.1295 3854739.267 3971198.476 4442780.25 4005008.783 7450395.933 8516817.527 6527574.334 4984641.097 10581498.48 9937501.078 10773459.8 8553048.572 5514471.749 5112559.019 3522637.433 4227394.062 2771188.437 2346671.515 5383485.479 3944974.65 989910.3993 1063599.828 7189821.698 6762791.638 44382048.85 42197651.44 22926400.32 21919279.87 12305614.99 13276525.02 20482785.59 28892116.74 26076291.5 20737102.92 2769062.308 3462193.083 2198407.995 109603.6371 2962978.356 7788345.702 7435379.8 8959857.732 7484679.551 9695117.521
methoxyresorcinol 13365884.01 13258950.27 21959576 22958837.56 14950445.09 12526118.15 15806064.56 16917326.12 17044234.65 17334786.44 9693869.184 9618644.505 16503105.17 16542219.47 16004043.89 14603882.72 13554643.74 12763828.54 17222242.84 17058681.68 17117610.11 14596069.72 16612127.56 12846521.01 22914987.62 21309938.42 13140339.96 13462936.69 27772559.77 20633429.85 43351446.13 38170447.82 31927739.51 31622025.81 45208343.46 41902507.15 33702455.07 30966716.15 33724626.3 28482856.73 839331.6834 482836.5254 974760.6554 51437.73418 815815.4608 11774456.98 11761238 14887836.76 13253113.56 14662855.38
Theobromine 9837103.776 9282648.694 13616035.36 13463774.86 14231669.5 11506356.21 12438502.57 10878915.24 557861.0634 11253008.09 1034570.795 9169662.888 14734034.83 11864506.01 10717426.47 10875255.72 11011668.27 9307607.404 13815597.19 11153881.02 12838240.59 7049803.719 10881373.73 8712680.24 14300020.33 14019850.96 9254533.998 9068455.875 14133131.35 12659334.5 43894832.82 38470402.96 36288006.08 35034926.9 39559016.75 37267398.84 38296796.61 39017094.58 35586391.94 37258769.75 117412.886 116308.4789 132360.181 176149.5757 120350.2969 8627437.944 8506802.608 9396458.385 10149559.35 9605842.975
Lisofylline 10442151.67 7801704.303 7300593.026 6715655.49 6421688.193 5318290.029 11386550.92 1905815.059 7545255.828 5643182.01 3944997.166 3210498.092 3457157 8668640.948 6428013.19 5265272.481 8938236.448 7853286.449 8356112.116 6109616.745 2884671.336 2270471.819 11304076.78 6260479.814 11998529.11 11199314.87 3560807.286 6679569.861 12022742.67 10403921.93 43192872.77 41363819.82 28659809.99 23595712.34 30569429.39 29091923.25 19222692.88 17597217.94 28848033.57 23579454.31 340172.7537 214699.1764 349194.195 277541.6797 351924.9886 5596658.775 5729688.216 5957403.284 7233386.614 5620335.581
(2E,4E,7E)-2,4,7-Decatrienoic acid 9036147.668 9434686.263 28307001.43 25768830.57 10425269.36 7066479.832 7793957.691 5185935.869 16146631.82 8451088.148 8106398.357 6836269.758 3515248.194 5089123.345 26479893.39 23681327.44 5426606.872 6060045.284 15837938.54 18029972.99 7708061.585 4914767.176 16518925.24 13261955.47 16743904.6 17117383.95 9948712.75 11476500.1 23775177.99 24890275.16 49065656.55 44838065.18 34062913.77 30081276.19 19967899.56 18574990.59 19381225.07 17734891.48 31153511.77 31003593.23 538410.7806 1241050.136 412214.1476 701370.2654 584950.4943 10204523.34 9736457.338 8136103.601 6744845.103 5709263.42
1-(7-Amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-anhydro-5-S-methyl-5-thiopentitol 13179032.19 11210866.36 8960583.029 11800610.91 43425017.8 34403136.37 29616167.71 19177061.06 22984325.28 21743131.85 13415270.47 19458738 28025107.86 24481167.35 9307964.67 10079395.11 10621073.4 10856167.9 19000045.91 17065666.96 31080170.1 26978400.82 24389850.85 21225165.51 21003975.42 19084494.64 19644197.48 22136771.04 7470233.954 10119496.61 10275749.62 20367041.82 27755458.92 22381833.91 7508678.447 19611869.29 21794171.5 25826058.56 19730370.18 24164824.73 115043.1017 131037.537 125904.7941 118838.74 117208.4171 14154008.09 13657269.01 12898928.01 14521420.68 13895575.95
(1S,4aS,5R)-5-[2-(3-Furyl)ethyl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid 5175918 4630605.877 2440725.078 2162163.282 18473567.58 14665057.18 5313872.35 4861937.766 3003985.59 2683750.37 8889602.069 7833358.372 8106468.148 7334210.891 277112.6749 391665.6601 42373015.92 32556970.49 2076827.126 1746268.625 4935721.792 4133531.631 1172178.778 897077.6114 9305586.02 9102264.795 2330734.897 1999866.823 248792.9831 259131.4602 1589285.719 1226839.604 189517.5408 166286.9708 1483542.239 1411382.109 112020.5768 197717.5295 2522359.806 1822942.224 74803.22825 84275.04211 85397.83375 93865.03674 59934.96422 2301794.476 2421816.612 2378287.492 2186628.506 2178677.756
Cefazolin 506125.7717 577576.0338 397592.9983 325843.6805 10834724.68 9077872.837 606486.8056 1243607.177 445338.1665 501166.6708 348919.25 434782.5209 349814.9129 433301.191 176776.2065 201889.5581 763331.3457 522562.2112 296568.5715 304964.0435 2502462.302 2651139.14 3065800.116 2692582.597 429899.4422 446802.519 2612849.169 2992913.763 439131.9121 384253.7068 1724191.237 1698409.296 7651681.402 6912275.772 44663284.21 39569418.39 8524325.593 6999229.539 1696340.849 2042856.255 26233.61375 27990.42527 29899.89577 25657.62471 25701.59941 2245647.082 2183074.491 2363129.046 1882188.74 2493793.435
2,6-Diamino-7-hydroxynonanedioic acid 7425077.628 7580784.16 9783416.264 9260042.837 7416713.866 6640140.326 11128341.3 9988242.778 13762985.58 10909362.69 9427970.148 8408938.969 9300285.734 8943071.523 10297248.8 8701893.542 9500609.184 8438951.972 12005721.51 9666141.539 10752027.18 9749159.86 7541457.869 6693081.888 11998028.09 11677699.73 5901380.967 5833146.414 9182508.478 8383057.49 29852555.86 28310572.73 21440727.98 21592185.32 27411979.91 28903129.38 27467122.24 23098576.27 38828128.05 37638034.82 39683.97537 74888.51278 62562.53009 44278.78806 41315.53794 5827244.195 5831111.128 5358102.79 5275544.926 5193534.462
Boschnialactone 9912666.395 12554684.61 17757360.14 17088815.81 13672049.76 12723494.76 12916259.47 12262839.82 11727256.33 10582098.87 12834000.46 13219010.09 14315709.06 13593420.3 14372910.03 12872380.11 5428404.993 4832806.615 9643284.872 10904613.38 16969188.74 15988030.22 14001700.07 10765147.43 18679557.81 20074367.62 16290214.76 13640725.13 14491638.65 11624582.41 20883769.29 19094629.87 18685432.88 19415789.76 43060191.44 37571124.77 12214745.96 11130254.86 20355150.22 14706596.62 3133839.996 2903153.6 3319581.222 2359857.071 2054153.247 9926690.698 10203703.86 10959461.74 10856178.27 10417377.01
2-oxo-10-methylthiodecanoic acid 6411457.393 5803316.726 8965864.258 8971096.038 7408086.293 6663540.845 3285324.841 2531829.133 15845028.62 15506632.46 9172066.602 7765965.404 4346142.603 4052979.149 9220020.14 7925450.198 566186.6639 519731.5559 9667773.954 9155600.003 4487610.616 3575503.265 5968028.052 5343155.275 16396933.85 16539679.37 6235505.219 6164969.208 11111686.37 9288160.949 27533719.54 25074965.84 19714031.48 17580708.75 3330324.957 5074010.65 462294.6093 301641.2353 45648769.25 41472947.03 74268.50226 82342.98415 90744.59784 78289.15838 79553.85078 3786882.158 3929445.517 3882138.696 4226350.75 3580879.771
met-arg 8490277.198 7630980.356 16558374.14 18728079.53 27471454.87 24922330.38 40428130.64 35444591.36 32461861.51 25141111.63 15968624.1 12531589.57 16966834.92 15978739.76 12624284.44 11480954.64 9184996.946 9374004.157 15171571.09 12588777.47 28076424.72 22589434.54 21933429.42 17496299.39 31099578.45 29102173.67 14455986.27 13657517.78 1530520.297 1345362.16 15917700.52 16326291.81 17204797.86 13895153.04 45755487.63 47279800.03 7729561.641 5932647.315 31294759.46 28375508.85 31198.38694 28254.56654 40731.61291 28760.89381 30100.53406 8779922.89 8438919.784 7087106.378 7823239.598 8036333.855
5,5'-Dihydroxy-4,4',8',8'-tetramethyl-4,5-dihydro-2'H,3H-spiro[furan-2,6'-[7]oxabicyclo[3.2.1]oct[3]en]-2'-one 12733066.12 11869650.75 1051522.127 777492.0044 15885642.67 14813109.12 16551746.54 15523929.06 19157569.76 19533447.65 14631421.53 12698760.31 1802373.11 1815066.098 21822401.04 16078228.45 20205819.35 20007330.51 24469704.72 29033559.84 702721.5631 519136.2902 15017240.64 13093165.94 2299170.559 2076429.771 15637664.43 16497649.86 1303356.02 924867.0916 4075462.173 4583327.14 26472583.52 28225973.9 3529637.852 4582420.345 47873051.31 46308424.26 49431533.13 48360575.79 855041.1232 767888.2832 905962.7501 780816.7041 845389.1916 5976552.317 5937684.474 5997970.87 5859154.787 6078443.422
2360791 6670383.988 5454503.395 3139766.822 2570105.663 5542916.327 5065367.991 5148430.109 4640318.12 7324449.931 5538735.282 8611155.906 8426008.433 11102749.56 9789239.072 2853906.818 2390235.226 17771408.42 15417861.22 8641833.262 7101123.776 5050869.169 3996237.553 2598724.799 2268241.691 10922049.1 11586896.12 2630327.381 1719536.689 3808232.367 3417570.195 42664461.38 39483163.54 33644173.39 32768470.56 28780475.74 27216178.21 22991483.27 19172227.89 30155481.28 25926419.21 29290.0399 111161.4419 154253.7875 29196.92337 121917.3914 5237835.749 5002614.245 5144608.932 4791992.54 5616454.279
1-(3-Furyl)-1,4-pentanediol 28228227.7 27769973.36 34962641.85 34623434.99 27783176.72 20527667.92 30189953.46 32132825.79 35768214.82 39025247.47 12994439.07 11344231.07 12501606.28 12080963.86 11344954.02 8708344.207 9501321.406 10841154.04 13489175.76 13923669.13 37019870.51 32629956.59 42084818.36 32578235.86 36905091 37801955.92 38645569.45 33560345.59 36171841.79 32891712.95 36613374.19 22989044.88 21122299.1 16637195.59 27710441.76 29468065.32 12866041.77 11832103.67 23853423.67 18632475.32 15907982.53 12485194.84 10414031.54 13408984.21 12994378.68 17021440.74 14328877.98 15243814.96 17999432.39 20508611.89
MFCD08277025 7592202.353 7124983.251 11251017.9 11036237.9 21032546.85 18060306.17 10041712.56 9243124.47 15113505.2 12027222.93 5283850.634 4455667.184 6864009.588 6292280.973 6088135.709 5608561.596 4682143.542 4429626.26 8115435.316 7981568.995 13394900.59 11072469.37 10454570.07 8534034.739 15833648.18 15706842.37 3225411.654 3094817.893 11088568.72 9826775.604 15807909.06 14194368.48 11522458.15 11563162.81 43499036.54 45021158.59 16880981.21 16440618.2 32427334 28009216.16 97965.67128 61684.0202 74206.03557 60163.4906 88341.38955 2108602.862 2077032.371 2153125.58 2298070.854 2192617.977
Ala-Thr 15591569.12 19172698.91 14874854.54 12724584.3 24936850.33 29507494.87 19451536.68 20229753.13 24338087.35 19194845.16 631259.3816 647788.1677 10565755.97 22475643.62 12697050.49 736680.8962 33741267.49 31070507.92 13330025.76 1692158.731 22142727.57 26428165.26 869918.8864 4585487.841 35440735.27 34044482.25 11429359.46 16880010.29 11837484.29 11124618.71 33250665.71 36720175.13 28084223.04 20265061.45 30757565.91 31502398.75 32905582.9 32971737.63 33812630.04 32070325.32 77522.0883 179427.1807 203111.0331 109628.9847 89710.02157 20556942.57 18899290.38 17876688.04 16267623.5 19750871.95
Sepiapterin 5245801.385 4781626.811 8367732.894 8303458.641 7333652.08 5396369.694 6168590.928 6565614.786 9481103.529 7256943.739 4311311.266 3652736.607 4748425.953 4101608.771 5475836.465 4271433.237 3933240.941 3701183.251 5025833.287 4453115.907 7895419.255 7137877.073 5348497.428 4680300.811 10229015.3 10521536.88 5412586.883 5814833.326 22927965.12 18123753.06 41354779.32 39124115.9 25590391.77 24110982.35 21861471.76 21697727.24 35615417.25 35517575.8 44922832.54 42569640.8 28013.57289 26680.46623 34024.05919 27260.55006 27486.22176 6283691.757 6127596.779 6515183.442 6578856.621 6764420.681
Dibenzylamine 515435.0957 2407142.472 11522998.3 15970586.97 462789.1473 1373336.711 2550029.668 2479053.756 4782376.384 5264767.593 1924551.699 2403267.301 8758320.428 7795682.703 9929633.863 9409872.963 4152185.551 2235245.359 2663508.426 2740656.481 6722074.633 4793529.263 2026032.597 508157.9123 3370703.437 5325123.72 1620058.341 1525890.887 16891239.94 10140614.01 46046595.75 42353814.08 14495237.37 13524409.35 23627482.21 23296802.89 15717600.7 14527990.12 33168604.44 33443066.31 390485.3372 50876.70512 61629.64506 460479.3309 37174.65033 5271784.329 4576402.004 3389844.583 1271684.039 3252957.763
glutethimide 262937.8607 213673.7952 318943.6184 292128.5407 1655297.798 1711511.714 606751.9815 561984.3415 273675.5549 293231.6185 2646154.628 2675789.166 351406.5298 327387.6787 1442680.774 1153442.119 289227.8708 369556.6712 604190.5452 668444.681 310568.1614 386399.491 247064.5115 218187.4639 314237.4896 334992.9392 1108568.22 935741.7704 1494065.405 1549887.29 40862895.3 38600471.17 43250564.37 37963863.11 6124583.802 7274297.71 3366398.585 2578378.483 10992594.8 9631643.795 30473.09801 27407.76494 37571.83105 27751.11035 30004.03709 2267831.984 2199628.462 2069638.326 2595384.199 2181228.774
VLH 1788660.259 1561749.246 3936709.804 4714053.566 5324201.47 4753687.861 5967350.319 5984028.072 34975582.96 39306980.31 1944584.879 1693845.357 3152868.274 2972218.659 4263586.84 3468449.453 3602827.381 3753794.247 16369687.95 19047842.37 2227597.23 2079033.176 1613515.329 2078544.796 2493345.772 3284595.947 3229877.642 3102893.677 25992489.42 6513171.778 16346287.57 7716984.479 11677135.5 12359880.71 171112793.2 178280767.3 137942099.3 39213613.59 1071854147 1880747113 9461446.717 2643656.835 62207003.96 3466730.86 4860221.858 9757433.767 25682651.96 9757433.767 2805970.935 7684109.773
Gly-thr 13090578.57 14244797.89 25799700.75 25713200.36 18817398.12 19554959.86 19034331.7 18139023.94 19605612.82 21468889.75 25536515.83 25686681.98 17893805.56 19799610.64 18732759.5 19324776.66 17283233.24 17011964.51 17107137.12 18452809.59 20090890.49 18028317.95 14336402.63 12285727.84 23193390.8 24108456.37 10263809.69 13223857.82 27772339.83 24431483.81 35576590.87 35774347.74 41076697.88 41259553.95 31757516.92 36335538.94 34778835.13 35835532 28515050.58 28928963.5 311346.8081 394213.3528 327123.8771 891473.7167 842692.7874 13019810.46 11875132.93 11440485.36 11398974.56 13668612.18
3-Methyl-2,5-piperazinedione 11173865.92 9902275.659 2279232.954 37350713.72 2347228.133 4298422.099 4158234.565 13234890.38 3912689.946 8398145.796 6224418.541 58317501.51 44585871.18 8842866.1 5142809.66 9021761.863 6756505.52 3881777.578 5441027.431 2194553.9 20617555.67 13728772.22 9256190.9 10230152.9 17673644.67 12462634.93 25948900.6 3155642.768 3933079.198 5455890.645 1758045.053 5727753.822 14617518.16 4237548.394 3812596.504 1132044.129 7599892.477 6387338.275 8245022.898 7959430.481 9353096.582 24976145.7 8246460.54 22416975.68 6041661.958 8740643.397 8714964.131 7305125.826 22058537.08 6282054.476
4-Hydroxy-5-methylfuran-3(2H)-one 6233089.606 5785685.179 9708963.974 9567566.883 9311799.125 11550726.14 4031395.05 8721270.977 4645667.643 9619035.827 5695082.728 5296140.468 12268098.88 7222428.185 1483207.419 7792425.838 12450596.43 7086921.541 8229851.047 11522162.32 8289256.153 9704075.586 4803791.051 9353849.474 8019914.294 5649372.001 9992592.989 18215918.02 7275920.347 9973777.936 14702278.7 15886713.88 8850156.321 10606009.4 44687144.63 42209459.13 14151857.08 13066248.93 15145922.23 14052729.71 7132250.679 3216842.262 9523788.617 4848515.037 6503557.424 5887489.635 5765106.365 6627553.018 7696665.568 6569267.933
Captopril 7961782.612 7576662.832 17483956.94 15976336.78 14586789.06 10379567.26 7313015.595 6804775.56 9780538.46 10281024.28 11346237.03 10705279.59 10906566.2 8803837.063 8544217.458 8639369.843 15399846.58 8615264.047 7515866.518 7253548.067 11682473.77 10125218.69 10452809.33 8617428.682 13416761.41 13743877.07 7987779.724 10869448.37 14538627.35 11917510.79 38128304.36 37284686.12 35532760.82 29412636.45 34019060.36 33208116.89 41619758.47 25317303.11 37230661.88 34208004.12 63338.65276 73143.07146 81944.93743 79431.21547 63232.66226 7780617.667 7670865.095 7114932.452 7531283.596 7335764.332
Myrmicacin 8717573.587 8349126.246 15498403.51 15060628.11 38800938.25 36448039.13 17862362.6 16726070.01 6840282.029 5930225.538 25872025.76 22901673.99 22435885.2 21863601.97 14396880.6 13491612.43 8483839.59 9091186.557 6036619.765 5558475.136 17867296.61 15795782.36 7655413.95 7333799.422 11811694.31 11823828.91 20053286.65 21543632.49 12475126.95 11102689.09 18865421.11 14590373.82 42029656.04 40556915.56 28249400.47 27726726.46 23388995.44 20734993.47 11667065.54 10773663.47 284953.8006 298538.3751 223368.6634 227545.3451 363050.0429 8754317.593 7985350.207 7762214.726 7620271.187 9326975.153
1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine 7521986.177 6135032.81 5270910.444 4682715.681 4304956.092 6502908.919 10456432.09 6273848.147 12622474.44 14447854.13 22464468.5 20175688.26 6878326.348 3059013.518 6919680.907 8668519.619 11018285.98 11903783.74 5727361.999 6475107.103 6354552.549 4935690.227 16468003.41 8705931.738 21667494.02 20388521.02 3137004.067 3737603.943 5590996.117 6333245.629 19753724.44 32191894.27 40070239.67 22204081.64 11570077.97 10159275.43 11645833.79 32724182.47 17254090.3 27695265.49 117588.2361 187435.3475 182075.5799 151213.8131 129630.0304 10898906.79 14395977.54 16182096.84 15581116.23 9613170.023
N~6~-Acetyl-5-hydroxylysine 6794743.334 6577910.177 8957057.506 8587305.384 5864174.871 6034715.691 10510010.49 9992883.084 11441532.35 9193920.915 12326420.74 10661365.51 11742916.36 11875565.76 13945456.61 12331852.53 13093201.41 12883341.66 10570483.73 9700567.778 9693056.331 8207226.434 7858814.885 6385486.035 7942251.876 7912990.103 2213957.74 2330033.753 10721213.1 8518071.208 19130801.88 20381263.34 29796940.15 29209996.77 26436820.48 29318176.75 32004485.58 31006100.43 39024751.68 34868738.47 106764.0122 132757.9729 162670.2416 112406.4066 124175.5701 2096245.203 2028889.774 1848421.885 1699133.304 1944605.177
NP-005982 3386396.4 3028335.493 9226756.602 8873802.274 13521185 11585016.53 1792230.079 1693963.442 15424199.24 14146563.74 17310900.4 14557806.24 3010501.275 2824633.734 19287255.6 17937181.12 2082898.034 2320264.5 12803506.82 10533799.19 954263.3733 759682.6882 5318918.383 4150441.959 11416892.21 10710817.87 5904737.131 5374136.487 17882337.55 15766374.2 39904313.55 38714666.53 753819.105 727430.8604 2821286.653 2687548.168 983093.246 972967.4267 2609856.602 2173338.73 65392.33224 73808.98679 89797.56027 67200.90679 74087.17867 4461623.378 4509279.398 4463834.461 4262551.738 4402423.019
2-(Hydroxymethyl)-3,5-dimethoxyphenol 13379955.35 14788653.76 13089033.12 13026887.56 20177572.56 22013930.07 25956173.04 9811145.247 18715586.59 15908943.59 28553187.37 25494874.46 9093582.406 8551351.322 13859391.49 13132313.27 16469821.28 9555022.818 16288948.81 13172577.35 10245749.01 15404857.91 10951407.72 10337506.49 11085194.2 12923053.67 11371391.24 19098996.5 13413810.52 12821591.16 39364362.74 33748043.46 24140454.82 24852150.46 44111883.91 45071471.08 37822358.25 36599226 42926339.02 39483451.72 700075.38 1833979.12 954163.9037 2130324.569 2362482.564 7333857.412 6778017.869 7364989.866 8356770.929 8170279.669
N-Acetyl-L-glutamic acid 22411054.29 20540863.02 26119640.96 27153359.3 18548077.06 22664449.77 24086497.72 23851798.32 27931042.66 29152870.86 12891055.63 12318764.07 21412578.7 21551800.41 22257479.24 18791342.94 24299742.49 20933414.73 33015333.9 34401050.79 24531905.45 26273714.47 29936747.45 1442393.778 41213879.15 33993728.81 17472190.42 17106332.21 28052970.47 31927334 27821489.57 31478036.92 5909616.565 1172358.231 32769424.74 34604829.78 10303032.43 25331510.43 20864556.17 15092690.52 78240.38958 80136.4828 182455.5629 79778.57076 149495.1036 26157067.73 25766185.2 25961061.65 30007392.02 26770185.5
EPH 13031982.24 11264748.73 6614913.817 6222799.769 9294801.33 8837985.065 25780756.74 19998681.7 604681.2283 21884862.37 6652161.577 5228827.428 20772912.95 19025744.86 12065886.81 8434287.621 11462982.41 11360061.62 28486322.5 19750783.22 23228357.19 19767685.34 36678870.91 29026560.46 36904773.9 34410950.85 4668135.75 4514396.806 5067819.277 4307760.736 8475449.927 12725904.08 7397734.906 6228512.911 23057736.75 22977038.11 30443724.3 28829012.92 41112432.81 38295119.22 161849.3655 173785.1425 180467.1468 162000.396 161483.5502 7926026.373 7495228.882 6477875.896 7027041.32 7348328.082
7-ketodeoxycholic acid 3056907.092 2788689.169 791899.7993 930507.497 7613473.804 6656950.744 36668192 31721126.7 2274605.09 2339204.386 875021.6735 556613.4329 38040119.16 32260994.5 201881.2652 277583.6622 865744.3821 749494.8252 1248768.27 1083040.604 20900801.05 16669604.86 8387569.382 4580171.965 1836388.213 1568095.633 7569298.108 6556551.044 1663158.599 1073452.913 3680239.028 2368229.819 381202.0528 287316.1684 9610860.441 8137801.084 12419023.94 10320446.27 5509523.9 4893532.966 129682.617 128161.6559 145684.5774 112482.933 112268.5935 4447156.718 4539090.742 4873559.494 4477178.341 4648692.029
N-[(1S)-1-Carboxy-2-methylpropyl]-D-glutamic acid 935284.7326 506398.2938 3393744.077 6094963.036 1563054.829 1103009.894 9719842.189 790484.3653 2452711.949 5076213.087 21002174.47 15412022.46 15913012.22 798237.0184 7948260.181 808989.2069 1341904.873 600136.1522 540297.1052 7293048.017 9934998.461 8598281.339 451273.214 682373.7497 9650412.039 8571401.213 966175.7979 572724.1662 5430472.293 616966.1068 3605321.162 4244903.324 12804530.41 13935002.89 47896392.46 49335812.76 2405865.772 22079312.11 8739876.964 49406428.57 75531.45733 62614.51126 99617.89798 66412.12349 70913.64603 4804790.43 4712125.395 4373861.384 376005.063 340270.9221
N-(3-Methoxybenzoyl)glycine 7508027.215 6310877.055 7908470.223 8197335.922 10223418.33 9340694.975 10846368.39 9877877.289 13319152.67 11257521.52 10973156.41 8636371.361 9903535.892 7622454.91 6711918.006 5404298.116 10007868.35 9805665.389 4542577.475 4074272.559 11689354.04 9262328.065 9696494.325 7482672.432 7777119.679 7779656.834 10368696.72 9378013.967 8685833.662 7273048.955 41905900.61 36162399.73 33278600.68 29155019.39 37062583.87 23077024.09 27807530.8 26544576.6 33177946.49 34197757.61 94877.40513 125896.77 135196.9032 109911.801 104019.1631 4829662.694 4789898.289 4619715.607 5193732.557 4730594.401
Hexylresorcinol 23653931.55 21515052.27 23380224.26 22163054.55 19474774.08 17778279.75 19213706.51 17217127.66 16650388.11 15044231.16 12276531.14 11706670.59 12549775.23 11452333.76 10795107.17 9721544.612 11650697.78 10626094.25 11579797.31 10248558.64 21811547.15 18453557.29 18899870.65 15133177.99 22374529.07 21478248.75 40517442.04 39714740.73 16037452.86 13052322.72 349064.562 254646.1023 11335631.2 307188.4923 218572.7948 273342.1314 598383.5135 335477.4294 221447.7037 284301.1816 3255968.576 13548753.94 14006654.87 14059427.37 13562846.52 18327421.02 18210724.58 19217697.18 19381015.99 19310446.79
DL-2,6-Diaminopimelic acid 31962388.41 34077222.63 14476952.4 24636795.12 24183155.84 29026189.59 15896512.36 19330173.67 21764447.07 19148852.4 21477832.31 31906998.12 20261100.72 22040971.77 15516497.72 18346801.33 33393830.39 30698887.28 26132669.04 23990263.06 28566998.51 26123809.19 33216279.29 29935197.85 41667178.28 36962259.11 11217640.75 16650923.43 11509404.37 15689576.54 11721899.6 5928844.659 26815911.61 19293650.3 3740604.587 1532881.668 32647689.98 32660883.57 11722312.56 3478226.637 105660.078 124349.5402 70279.70733 249608.2222 86257.4624 19433950.77 17766820.62 17224217.3 16039493.36 19736464.11
nequinate 7146973.985 6189953.64 20239032.49 24171346.17 9136469.465 7372902.116 9022865.511 8725029.121 16250676.64 7779619.809 18522208.91 11544080.76 8871365.268 7262852.618 4327827.641 8765002.122 6576341.798 7422362.614 6126470.347 9022873.283 10528843.37 10536213.79 4531293.986 4893799.429 15721228.3 10294206.81 8276041.13 9087964.079 16633727.88 21361121.58 29020055.52 38533208.39 22640019.48 23324273.05 16080566.83 17862840.7 16782666.24 21965646.97 17311424.97 13068630.6 75398.21536 68775.96646 90164.22305 69056.25702 74047.96039 7749497.892 7846949.199 7004582.555 6277752.626 7009345.91
N2-Succinyl-L-glutamic acid 5-semialdehyde 33709493.39 39749895.97 17032759.78 17601679.42 21223824.31 20330872.14 21023116.21 22631267.04 20854568.75 33201135.4 28049686.43 28683837.27 13149695.76 13160217.91 28075196.01 34061938.31 24878084.64 30444877.77 18444434.65 32079694.12 18801785.13 15760300.65 27440449.67 29972744.09 19871864.86 27900487.25 14381716.75 18723920.94 18342916.95 23410144.42 26835489.14 24706680.18 25183105.22 18949392.16 14398697.6 14766710.62 22065146.55 36393041.51 6599754.359 15642308.45 204999.7864 198785.4572 201601.1318 188289.7214 210965.9936 15391887.11 20387959.25 24616085.5 17723820.16 14641663.02
2459 6302843.935 4728711.534 10203290.78 9493575.642 8855050.222 6619828.87 7209354.371 5232997.199 7364837.299 6615682.523 8192756.606 6783693.309 7769887.251 6458048.3 7296826.168 7317388.639 14563492.55 9185019.417 8538162.016 7790504.252 8770386.497 6244452.762 6513888.933 4713091.155 11021834.15 10487224.9 7763950.337 5417452.456 9589531.453 9688316.827 35126089.49 40203687.39 11389940.53 10322980.76 20077268.11 20677617.84 22657850.18 17473255.91 19853783.73 16822972.97 2761162.797 2290381.357 972350.8065 3343979.197 1066451.611 4707278.253 4461930.126 4046420.59 4520522.811 4505237.115
N-Acetyl-L-aspartic acid 23366543.84 17788365.91 19337655.22 24450984.29 25992300.45 26214741.84 30671546.36 28895818.17 37010093.07 35021430.19 17296132.73 15310644.89 21111849.41 22499667.18 38735531.82 36886307.84 31086354.74 33411824.23 35277778.26 30880007.03 24238491.46 31849904.09 31978427.4 28770381.23 27071113.86 34608264.92 23121448.35 20790450.05 28514214.6 34161354.72 19564551.25 15787686.21 22836772.75 24114794.91 24908626.93 23348573.42 32554458.3 12396379.93 30399332.86 29812206.22 1375842.477 1020559.235 1102420.843 632164.7389 1225889.982 19472395.23 19013662.3 24049988.59 27220948.71 24476652.02
IBMX 3128730.34 3056427.636 9894535.143 8641877.657 3639282.979 3012539.75 3670139.7 4698487.09 9325049.049 7899749.214 2468624.903 2116585.616 7944269.307 7182756.437 3763138.005 2702990.799 3884786.163 4329403.912 5161394.294 4493835.606 9936410.607 8150466.658 5028906.913 4646016.666 13975466.61 13650597.64 2948819.497 3132117.177 11786280.04 8369935.607 38980134.63 35542275.11 17016304.22 14850556.8 26611749.41 25372500.24 16921764.45 16627906.19 32324706.65 32029334.06 246028.468 250040.7235 268674.7769 273255.6483 250113.5635 4309901.909 4314472.448 4520280.276 4235744.998 4510481.076
MFCD00272697 9466128.487 7320346.325 16163391.37 14321644.2 12620948.87 10609629.46 13111635.01 12358345.1 15242871.11 12549915.41 12845659.79 10066455.34 14013835.45 12873849.9 10974572.19 9946572.731 12123849.06 10940650.51 12040562.8 10890855.49 11478598.26 10961439.09 9590584.345 8813379.003 12229420.26 12873309.82 9638892.875 9696101.653 17528544.91 14576774.71 34117258.08 34408353.4 26921538.81 25651956.89 28142085.65 27510686.59 42212965.84 40439523.25 30855569.47 32064750.14 31718.94384 28233.47685 40177.77149 30041.46142 31310.23939 9134413.479 8645923.496 8653121.577 9816847.584 9505837.314
gln-lys 14089080.49 11352359.21 7031926.571 6655171.332 7666074.347 6800732.494 7210703.094 6600744.823 11022225.11 9301285.899 10306864.65 9185953.724 7610233.939 6864290.028 1176203.61 1052175.844 7385552.807 5927256.528 4579208.629 3977634.625 23862356.12 20339579.32 5475638.021 4039681.885 31706480.21 27411973.44 8317519.4 7911260.068 2918897.424 2329794.765 4086150.705 3780376.418 2644127.573 2401551.795 21916674.09 21127314.77 10220368.97 10112708.67 45203944.58 36556489.32 124803.4573 44212.11331 104159.6676 109919.7277 72825.20059 8687877.048 8604610.524 8096265.645 8227725.178 8403735.973
Tegaserod 16683683.42 15464004.68 18270128.12 15947658.81 13965884.41 11657252.3 14089527.68 12186200.23 20339655.18 16126804.1 8787936.469 8652909.014 5365721.236 4721006.827 16117894.64 14131978.78 23982155.64 23215484.13 10753349.68 8814539.077 13549082.16 11559869.67 15447145.37 12547542.86 15406115.45 14877611.67 12258871.29 12994949.87 22228560.78 19519844.66 804094.7704 38846123.7 7183174.757 8009226.601 510133.6323 408939.0103 846096.6774 828334.1581 853347.2336 541339.7457 5730368.611 6187569.554 5432336.66 6410666.526 6001350.456 11877292.8 12528982.32 11755148.73 11195322.65 10432916.83
L-coprine 20083326.39 20364569.89 24925886.38 34545997.46 26445213.42 27532288.97 20921233.49 26908437.77 30620848.17 24106852.44 29250841.26 31213100.62 23558013.18 27990422.61 36740582.38 36841132.48 24478797.08 21052777.52 21853113.29 20527956.37 25070763.02 30602630.49 24495933.87 11299514.82 24812814.15 23106566.24 25140122.67 27378915.78 39192307.89 37767294.92 33672983.07 35837074.06 24987346.81 25275772.64 40410373.12 41100201.48 20891515.03 17273057.5 20989798.67 33769779.53 479706.9587 350275.6659 478403.1414 395775.5634 282777.7828 23402979.05 24223263.4 26415530.06 26206281.2 24399881.34
NP-003459 29029380.61 22995164.14 27389961.27 23960725.63 20859094.06 22460656.76 22006826.9 21393705.46 29959259.68 24205222.41 21549269.67 24287054.27 15866193.32 16174019.39 14190841.45 14810391.43 22446953.32 17424012.03 17543100.27 16283479.53 36394836.87 34066160.63 38937587.76 36233037.45 34145140.37 32736812.02 29901162.62 28293452.42 28456285.76 26080779.01 15411222.96 14621078.57 12299761.42 11262984.11 14423374.71 13924642.73 10200478.96 9428237.172 10701874.46 9740703.467 9632449.201 10092010.44 7542028.097 10210339.21 9911692.107 12618706.48 11849079.66 10822708.77 10771297.87 12345785.33
3-[(2-Isopropyl-5-methylcyclohexyl)oxy]propane-1,2-diol 18225890.01 12826505.01 20475553.91 20078397.77 12952441.39 11472493.42 14558914.41 13343646.25 13076000.62 11629522.47 8643527.63 7450338.351 10027485.14 8182041.652 8202550.474 7164102.608 8022861.461 5073896.245 8479107.509 7510073.679 18543628.81 14335789.86 11768003.81 9348468.43 19981202.52 19820334.87 39078470.97 38361809 13940294.39 10434286.4 6898517.027 5099665.3 6354362.688 6543751.78 7231093.848 5853551.223 5848298.609 4820002.635 5736744.212 5044698.474 8340370.017 8019598.346 6641033.319 8529157.194 7624827.558 14676748.89 13780039.33 13031844.02 15028136.75 14794413.77
2,2,6,6-Tetramethyl-1-piperidinol (TEMPO) 9334315.661 9917499.621 9542348.3 9500227.614 9715398.225 9021314.617 9732267.438 10138824.94 9001833.243 7756846.485 8553845.578 8915090.272 9175534.151 9772620.825 8824656.223 8419818.561 8974393.642 8874917.729 13340265.65 13081919.27 9538036.301 9501885.132 8867160.934 8611994.158 9944345.744 10685820.74 38614952.47 38581978.59 7464557.813 7981658.668 10703184.28 11590672.27 10078772.68 9677483.833 11020532.16 11295146.97 11344611.47 11113587.74 14479654.52 13390898.48 7522914.23 7479881.353 7532911.095 7730575.947 7794289.12 13637414.05 13753193.75 14645777.44 13881497.38 14430960.67
N,N'-Di(2,3-butadien-1-yl)-1,4-butanediamine 3740869.486 2972430.588 2125808.281 1987539.634 5332120.611 4048258.961 4160180.61 3030526.685 14541760.38 10485329.07 2316209.354 1963611.29 3740249.843 3084580.35 4588645.159 3505158.757 2855514.433 1982213.951 11728498.66 9238821.298 3095963.611 2367602.152 4766917.122 3270689.914 8741183.693 7266205.613 4369928.351 3758452.556 2600484.525 1945078.238 2745037.701 2195929.16 9002302.452 7731459.689 12172931.54 12741848.64 8665396.826 7451621.218 45374442.21 39291208.58 35347.26307 31304.2019 41906.80462 30349.95767 30455.26123 1398124.674 1346222.565 1286219.809 1299524.293 1408201.564
3-Indoleacetamide 8998144.568 7290696.483 28958696.45 18206862.3 15657102.36 10832411.92 10297320.65 13681701.66 13724435.64 11408402.57 10112970.87 10000254.63 17724935.62 13638552.89 12091074.87 9206833.175 7924157.012 10482251.95 11039269.34 12087922.08 22297612.41 14955946.45 7749430.635 6854445.007 15252120.25 18460442.26 10132101.37 8109862.867 13824238.79 10424057.57 29176109.7 28195708.84 28964252.43 25170146.03 32118886.09 29086022.18 23558313.66 19409837.2 34389659.17 29190643.77 133795.0282 123377.3662 161456.9878 101161.5171 95253.03084 10031083.85 8380162.049 6315272.064 6811052.625 9045315.637
2420 5206466.225 4368589.259 18081595.96 15041508.09 3515425.171 3037964.885 6488922.279 6584089.132 8367657.337 8019659.652 2930966.846 3652338.301 8678520.959 6377416.409 13157717.54 11635577 3813332.021 3732199.105 5374955 5331488.432 8077852.987 6872115.047 3896158.065 3387618.092 7356459.957 7028459.089 3109119.885 2718376.149 26781377.52 20657332.01 37632188.5 36519478.5 10728728.57 11007673.7 19582135.46 19818191.45 14366742.56 13561605.43 22951596.14 21290327.68 680756.149 655166.2705 728353.1279 718799.4823 723005.4745 4607104.151 4553444.915 4367150.369 4769162.219 4472448.226
7α-Hydroxy-3-oxo-4-cholen-24-oic acid 3460993.194 2997587.408 803224.3968 977545.2895 3681717.519 3035095.345 32410716.84 27756444.83 4658706.619 4143963.776 556350.3974 323640.9209 33420136.53 28358243.03 363506.1649 247329.2373 985249.4152 1098244.187 1503965.807 1225683.397 18015162.78 14467419.6 7524724.076 3005852.347 3310635.685 2505424.61 4194257.002 4458594.867 1193999.242 805891.8042 9631588.369 8214344.515 1014902.307 795243.1493 26530720.97 23019205.03 43475194.93 35469597.3 22308717.54 19433882.1 60794.12485 61673.77383 52658.21703 60822.89439 47071.07277 6365969.59 6515210.555 6840538.808 6121076.619 6552693.645
3-Hydroxyphenylacetic acid 3627624.401 4058048.341 4440698.527 4905712.399 6115970.663 8395619.359 4034965.245 3919207.069 4461237.265 4945057.594 8893891.017 9210412.299 4302573.17 3938352.846 2648280.259 1895319.995 6378704.638 8041426.927 3940334.5 4023191.409 6546062.077 5526624.036 2901089.793 2865781.596 3885773.64 3980895.464 5259960.053 6498453.779 4572813.093 4416343.147 29606686.39 29134911.66 22635211.86 18939682.82 29269012.56 42104041.05 15291742.66 12377609.21 19357719.54 18156979.97 679084.8769 476547.481 947687.9405 580784.0371 664611.4634 4569501.573 5573346.375 7210110.964 4838716.908 5080514.115
DL-Cerulenin 4608135.561 5005268.446 3635483.064 4425183.241 9347989.163 8646532.091 4910795.808 5047851.019 4581920.295 4427125.361 6001701.555 4654896.312 5118589.83 4509954.856 5179819.843 4693045.913 2483485.916 2781007.315 3493012.549 3130322.37 6761104.861 4065296.704 5525905.79 3499692.776 5035301.773 6164343.298 7371856.366 7237594.746 3712589.274 2878930.405 11623889.92 10928177.83 12649758.81 11044084.77 19932907.18 20115865.8 10370596.39 8913996.276 37526807.22 35004092.77 50755.93801 78674.34569 58657.82425 54065.65708 57020.27952 5211613.224 4831986.54 4327841.327 4765840.495 5071719.189
Lipoamide 10899964.77 9650081.176 14999413 13468114.34 10515673.78 10093555.97 15306123.39 13802307.05 17700795.65 17907830.02 7246232.721 9143263.675 13799229.42 13634339.5 11130749.41 2316669.694 16033968.73 12892061.64 13828623.28 12630833.63 14500779.5 12412988.29 12412179.35 9230474.234 12643511.69 13177602.54 7139978.522 7343740.177 11421147.87 10746659.93 16459386.49 14685235.3 22431153.86 21865786.85 16005478.89 19585798.12 40415424.71 36074950.41 2694445.708 12728474.96 348012.4128 197048.6667 183235.7414 304258.7589 153107.3011 7919325.439 8234582.77 8191623.174 7994834.394 7581470.55
Oxaceprol 3568049.772 1929009.784 3392252.134 3156485.334 3841504.623 4247066.171 2504831.244 3289726.015 5173829.497 2489264.47 4484671.753 3803049.154 2477613.246 3157448.883 3570958.07 2391995.26 3240209.424 3870562.753 5770976.501 4028088.936 2501329.918 1868273.077 839832.0741 754400.7604 4502966.61 4381271.196 3289567.254 4859872.025 5992286.653 3099971.719 30461771.99 17014692.75 40920754.36 22655982.41 17544964.29 26325407.22 16641288.45 18393753.44 17745636.47 22338765.59 172913.0336 125775.8531 101312.3947 169167.9306 178479.1687 3504275.436 2138434.542 4688286.391 4229804.609 6242615.411
Leucyltyrosine 6344551.336 7268510.036 3350702.327 3378231.084 6258552.386 4850167.055 20920753.35 17823108.89 9026395.052 7812293.135 7748549.527 6722940.507 10434475.07 10181178.69 2465027.337 1822580.254 12444182.08 10464735.1 5362750.449 4389514.201 33614898.16 29460002.2 7930787.624 6264727.463 5647890.758 5692572.777 10295431.31 10537154.1 843915.7996 684113.0874 6590611.536 6834144.554 803709.8814 353916.0379 2906597.688 3004343.291 11662476.46 1089913.977 5343991.789 5746965.789 43529.30549 39410.10295 47299.5916 24772.49988 36149.45993 5837491.678 5824358.197 5865389.827 6069897.166 5849011.444
2-Amino-3-(1H-imidazol-4-yl)propanal 3722274.376 5001526.523 10585752.48 10520832.33 8547183.283 8744383.692 7585391.421 7076437.982 10340336.66 7697702.31 6298327.925 8352725.789 6327345.584 4449701.414 8089517.867 6217034.425 6846324.178 5177671.762 7844468.043 5189766.679 8231385.379 6523174.505 6194597.301 5202916.044 8328514.134 7516946.091 6259944.6 5739026.023 9501897.215 9977859.06 30251263.23 29409855.17 16771246.11 21672279.7 37077001.13 39511086.41 22541253.79 21682868.84 25797163.04 19149179.58 1412179.019 622940.47 1214283.005 2173672.917 1082226.18 4988680.899 4823157.44 4833425.509 4557939.039 5181826.9
cis-2-Carboxycyclohexyl-acetic acid 18329147.25 6066856.2 8550602.554 8588944.81 15938303.24 14827773.94 16347833 2682965.305 4156562.928 15459604.03 7797187.597 7372931.716 12401609.75 10904764 10671020.65 34264808.71 12181887.69 2220036.63 3633621.5 16158355.6 7345012.2 6585479.675 1705109.61 18409702.28 9985333.427 2038003.77 8931758.824 41159038.47 3398192.839 9379716.285 12385329.83 16856775.7 9289483.508 16739215.32 22652773.68 47137941.77 21414056.6 21900443.22 26172673.44 33865119.96 1304619 793414.9733 5107969.586 924193.8873 11155051.57 21074009.97 21456675.45 19837251.67 29881054.33 16060776.28
tetrahydro-2,5-dimethyl-2H-pyranmethanol 5671558.968 9722458.802 5549041.646 11028096.58 5581978.352 15895953.17 5491764.67 7531334.765 4562183.385 9597008.165 3506549.576 3973548.198 2697459.6 2045220.537 1856194.687 7801686.601 3174164.278 11856779.83 2119667.1 15498786.76 6020202.522 6527780.788 5017934.926 10976230.01 7732638.401 16058419.82 6397750.629 14334858.46 6572861.228 19446335.41 5771070.104 6544535.203 4357598.539 12135473.18 3813188.152 10750086.94 7633356.934 10697196.47 2201433.164 16074288.98 5791022.406 10751854.72 5199873.46 5246279.981 5374715.581 31183669.17 31049560.52 34639671.55 37487573.42 34818395.5
5-Pentyl-1,4-dioxan-2-one 4468695.553 3963692.038 11545312.25 10771951.06 13400309.79 11104959.4 7249182.968 9781215.727 9674727.298 7933189.388 10072665.53 8786851.028 10681576.48 8952177.53 8125349.566 4534692.378 8970524.721 7693921.707 7461987.87 7181513.456 10622209.65 5813915.308 5624269.038 3984589.196 11672425.54 10403164.14 9246733.083 6853206.574 11904395.21 11360479.69 29082056.08 29819921.48 17514026.59 17721511.48 32189761.97 27719590.87 39651294.56 22508127.03 32299993.1 24179617.49 1513003.48 1208866.69 487185.3289 1435813.277 977763.445 4945995.853 5505277.576 5734943.662 4734820.979 4658953.043
10-HDA 7659792.747 8320686.736 6160747.409 6685927.366 5003976.98 4326947.262 3375967.997 3339374.69 8163351.116 7261824.691 14271515.14 11374483.24 5804427.915 6289649.687 6752391.548 6120406.615 9130827.273 7689326.84 4840213.08 2178333.922 6497878.009 5345194.443 5497207.399 6048038.73 9442016.533 9375881.063 3677220.028 2544127.185 7272335.895 16654487.63 24268902.27 32254011.01 19532845 11725533.91 11231417.27 3552481.679 30938711.68 28478367.97 20561087.2 10531225.83 70750.113 951445.044 82992.44803 159549.6617 512342.7324 7756517.196 7066128.504 4131835.706 3984755.876 3409134.997
5-Isopropyl-2-methyl-2-cyclohexen-1-one 12452425.09 10105610.36 7246746.735 9218446.599 23132946.19 19023805.1 10472582.95 12390992.87 9859626.286 10553248.04 27372305.59 25855939.51 10695425.19 11473770.14 2739382.16 2310639.866 18148275.98 17560426.83 9757329.988 9406516.546 14314305.85 10441230.19 8745885.224 7735553.449 23449030.05 22648736.77 14010940.15 12915571.59 10142731.29 8129484.023 23088527.91 14356974.59 38048266.97 33575443.96 14711679.31 12804197.16 9434973.753 13115283.75 15902446.97 10683632.08 487296.9018 101319.6152 495900.6053 445787.2623 429805.0624 6811754.673 6693540.505 6767755.59 6844406.101 6984634.977
meprobamate 3523118.539 3646288.151 7140542.756 6356651.464 5514979.621 4290670.491 5468577.749 4877820.205 7919321.904 7573130.321 8315586.401 6973961.036 5928616.749 5633271.461 7638687.532 5773424.689 6949256.688 5856415.965 6824557.627 6346423.065 6969370.715 5517727.792 4103087.16 4521142.169 8922454.307 8167249.835 3951081.281 3082035.606 9611881.22 8011944.083 22368067.68 24029430.63 18527193.49 17486538.28 25308717.93 22337647.03 22824322.08 19783425.08 37260997 35110217.02 41323.11266 47423.14966 44329.11911 72861.84316 78828.20866 2573725.885 2764200.549 3402795.579 2753884.064 3015751.969
1-O-[2-(Methylamino)benzoyl]-beta-D-glucopyranose 6716820.613 5920738.237 12136693.11 6109106.924 9339904.311 7297435.985 6904669.225 4250280.854 1865885.31 1448505.543 1504115.041 504402.796 3455042.942 6693393.346 5375916.212 6023482.703 18640579.08 10697195.29 10102431.85 11667094.5 2006195.844 1663938.293 771367.7967 473553.1821 1292729.246 649415.0595 713939.168 6966941.421 16831281.99 14492459.76 41030388.51 36155280.56 38664390.94 37052814.15 28255381.43 27192281.6 63934734.64 61240452.73 39101869.94 45345777.05 108765.4781 47285.9286 206207.2911 57487.34453 73997.98959 6863984.485 1823980.904 6252565.105 6975774.696 752264.3667
moroxydine 15971411.59 15576812.98 12531350.44 15133098.56 33024069.88 30331148.3 27540957.42 25530386.43 32993679.91 31992920.27 33128761.75 33288794.53 21780106.16 22920028.5 14380425.63 13051874.71 25825428.81 24864298.83 28050292.5 21776163.84 18632907.5 18364103.67 15053416.45 13269764.12 31680499.6 30099550.51 14864677.98 16520698.89 20816790.86 16973303.04 20403630.01 20237730.02 15482791.54 18712534.12 31205142.54 34086884.55 19947136.46 16877530.43 25697940.07 26906447.26 203718.147 402071.5066 544455.3053 447532.4468 205937.6067 12900985.63 14892945.6 13790079.4 12640286.83 10221579.11
Pivagabine 23867831.61 24627243.24 11835634.87 12795912.05 16773924.07 15791605.94 12721597.54 13738944.68 13550564.2 12287467.05 19357226.34 18306431.24 13951418.37 13757199.42 12090462.65 12550540.73 16333344.97 15300932.49 12073887.73 13321954.11 14569141.13 13601647.35 16614633.73 14849804.61 16620283.05 13438053.18 14493464.1 13319519.04 35835291.9 32778167.71 18251145.71 17406441.67 11282336.42 10812319 22175892.89 21670725.31 20201791.94 22019018.27 22085206.63 23473445.29 12327850.63 10937943.65 9583740.94 12945199.39 12853584.38 15117221.88 14700048.17 14746553.27 15403573.89 15692315
hexahydro-2-oxo-1h-thieno(3,4-d)imidazole-4-pentanoic acid 7109390.475 6364427.193 12269627.28 12280650.43 6985665.575 5772282.918 10267325.89 8984282.655 15563667.34 12463059.4 6600169.851 5990082.118 9359282.231 8211912.509 9127924.104 7630840.125 9556005.03 8757470.846 9159112.398 7854090.16 14918014.13 11704957.82 6648529.362 5800063.635 11357451.28 10419859.32 6736247.138 6166858.362 8790516.018 9186236.203 18939748.26 17799922.43 11794302.97 10317881.87 36259066 31566125.2 22707741.83 24437770.16 34883789.55 39224142.43 181494.9216 201812.6415 98668.42892 62679.35171 158503.2642 5535811.797 5440793.958 6209148.129 5497321.42 6338309.664
DL-Glutamic acid 4895437.622 3948436.014 12410154.4 11847248.63 6462135.5 5641041.266 8337907.532 7704625.239 8294013.877 5845300.65 6190898.099 5538565.151 7821548.816 7589067.563 8272742.107 8262181.008 4789468.238 4150091.011 5958993.053 4948300.385 11239779.14 8333223.342 4851291.98 4064120.36 9599516.265 10197019.45 5410189.732 4879911.113 14847189.74 13085536.27 36728600.71 35585533.22 23236964.04 23359310.13 33523396.68 32465637.65 19301015.02 17752817.01 33952115.93 33494215.08 441357.8031 121626.8085 132574.1223 336499.1085 397544.2035 4966048.139 4408788.713 5070526.15 5880440.731 6220841.325
quinbolone 3446228.212 3044251.564 518706.8557 462211.6782 987710.3968 963271.0406 1123264.807 938130.2002 5479703.736 4869107.307 115537.568 156974.4095 154741.3617 310607.176 105274.8159 104942.8125 518601.3642 547307.1611 3884898.962 3361624.443 1648234.685 1291309.079 5954331.409 4776054.355 2961809.206 2712521.352 1409097.653 1510329.057 1363875.501 1097027.683 12255055.24 11138184.82 1375510.531 1055814.029 31652539.7 28683889.23 39619924.01 35771038.52 20255892.93 18402454.22 96588.27789 108098.9213 102434.3794 102950.7553 99737.73498 3394389.997 3289205.615 3345653.669 3389221.465 3539616.445
vanillylamin 10450747.81 9076833.986 32970491 29292257.83 13654846.07 11577290.04 14558464.73 12922280.16 17925579.98 15334585.89 11239610.79 9943802.234 24785495.37 22168119.91 15538439.02 13477824.28 11184985.18 10484728.24 13660541.74 12739402.76 26498139.09 22675180.87 10645367.39 9271016.073 25323455.99 26166039.38 9108546.249 10209457.3 34623914.47 28809544.67 27084020.41 27274148.62 32429581.63 31230581.82 26784707.16 23663544.32 19590633.26 17088282.16 38572258.29 36245149.83 175958.6337 92445.25793 67458.11432 146812.7226 91594.77703 11611724.37 11601274.5 11390915.91 11483168.04 11432393.13
N-(3-Hydroxy-4-methoxybenzoyl)glycine 1299255.635 851123.0858 2180301.574 1251456.395 756489.77 1287074.531 1937472.961 3028747.943 2764539.804 1719202.484 3232317.349 1048812.321 828000.511 715706.8492 1254252.54 1789910.919 3181670.882 3077335.188 742275.4147 902443.6083 2403383.332 2735660.321 2711552.559 2625015.398 1017181.277 1432596.178 1267814.629 1586606.518 2040273.389 1050807.912 3045735.604 2894961.658 35803329.97 22307722.89 2177981.871 1518764.348 16736363.92 15036635.72 1944678.625 1861850.384 197062.6212 303982.0887 164643.7538 115034.2677 110013.3266 3081997.998 2635250.633 1875094.861 3151360.735 2750693.421
(-)-isopiperitenone 6549314.74 7003168.716 8477166.894 8962318.48 15871992.58 14602314.63 7815683.207 7838885.57 10398419.23 9526218.341 16460626.35 12737992.55 10983348.26 9990833.134 4584224.66 4578068.914 9851502.436 9349925.817 10465544.68 10694491.5 10625999.09 8820986.607 10315645.95 8557545.208 15111427.12 13379530.47 6256973.494 8462674.616 10714219.3 9686046.144 35732775.3 32185173.21 23432507.62 23564418.39 24869031.05 23202632.16 28138465.31 24945731.36 22313145.35 21634399.3 433645.8028 414352.7509 373863.5337 441028.1365 327231.8482 7736165.315 7810142.45 8190297.698 8737542.03 7978420.769
2-Ethyl-4,5-dimethylthiazole 20255605.38 18802334.04 11836624.84 11231973.29 19181205.32 16720070.11 11305290.15 10422890.39 20606064.58 14014716.91 23499909.68 19958182.89 11854358.25 10500757.43 11533444.07 9686292.334 12835264.25 13260253.31 19366283.83 16529240.97 9821720.709 8729695.04 19055046.48 15742721.84 16412560.3 14567115.56 12599918.5 12535797.93 9346191.855 7179565.444 32285947.8 29880167.53 36300941.89 33238556.49 18591270.89 17164077.54 25693534.03 22274659.1 26835294.89 22560472.41 3727235.239 3955930.125 3330013.794 4348690.53 4104946.493 9087765.664 8930935.534 9028512.185 9029218.308 9340356.022
NP-011223 22422310.37 19309747.02 15211280.18 12972863.41 13771998.39 13408117.64 20969536.87 23044086.17 25612007.23 25345314.37 13267335.72 12264813.18 12190011.79 11448512.7 24821921.6 25772502.72 17834714.23 15646692.1 24182327.15 25250484.49 13010775.15 9999715.811 20891632.83 18807324.97 17329150.39 16448802.84 13503356.29 13458006.14 15588377.8 14196051.52 32960883.82 23501425 18047158.78 14943760.08 32015122.08 33954592.44 27349753.99 26373034.23 39197827.49 38997469.67 857175.9204 700650.9531 834925.4743 785258.865 776078.5635 8686315.766 9974781.546 11576050 9089953.529 8934980.764
Benzenepentol 10433746.17 9801110.382 11856890.01 9649168.738 9591532.243 7963168.903 5548638.064 4394509.442 12977293.08 11252149.91 7462221.792 6389194.351 6140420.177 5750119.745 6650477.978 6314047.429 11515320.74 11024655.4 14454005.27 13340369.12 6139526.238 6756340.043 14339870.57 12546353.55 13417283.92 12883880.96 5883610.685 6263562.59 10266579.06 9680353.447 16195560.66 15280022.31 16234141.68 15499429.95 9845481.409 13512280.56 36092059.09 31990894.78 16468867.81 16054609.67 311181.1593 146521.3296 355291.046 258765.5016 326037.1751 6147853.377 5814892.791 6543303.573 4914569.972 7209235.061
3H-Cyclodeca[b]furan-2-one, 4,9-dihydroxy-6-methyl-3,10-dimethylene-3a,4,7,8,9,10,11,11a-octahydro- 7228068.365 6151564.655 15729108.4 15712967.36 7761422.043 6992209.283 8774510.356 9364871.306 10685884.57 9070877.296 7237449.911 6712366.652 14019666.38 13194599.18 7519709.369 7337341.918 7027832.019 6059798.674 9617064.318 10521831.39 14338165.64 12750163.47 7085845.814 7018656.829 14422436.98 15423844.07 5682821.471 7236215.065 16996571.08 14630815.11 34577571.76 31558708.72 28634793.72 27067272.53 37034453.36 35859553.59 21864241.98 19644916.44 25502827.88 23057029.2 335094.1599 286146.3999 43388.86701 280188.1422 296896.0262 6929008.712 6742509.805 7156502.95 7188496.022 7419772.045
trans-Zeatin 8275325.74 10890006.87 8409514.397 9352496.796 10998014.09 8182959.876 6378072.099 6692678.929 10977898.73 15385958.17 10295875.57 10556242.44 5881034.378 5054093.559 7890857.869 6642340.035 12972676.17 11389119.59 6902915.648 11108022.94 6146199.76 6951693.594 13252313.11 12489385.85 9484501.483 10159741.89 11447193.5 11719555.2 12580324.4 11001883.02 31668166.4 30170342.7 36488522.87 33890105.37 1862713.606 1820523.196 19929770.23 22505739.28 2575427.899 16312208.97 87462.33487 82430.48804 323877.7728 83112.04692 85212.5728 8536376.575 8971605.445 7386109.259 7018131.184 6786527.943
eucommiol 6668750.661 5918968.747 8924605.374 8150909.914 7445153.231 6019571.247 6468519.489 5409775.694 9293692.388 6368806.836 5089460.769 4104907.945 6149708.381 6706639.379 6542889.344 5867131.226 9364591.71 7631468.164 6515604.176 6724224.097 9438577.705 7021505.821 9211925.406 7599177.654 9737668.48 9569659.903 6168738.796 5919016.566 9050748.669 7751337.251 21561081.72 21046616.17 35513250.12 26581484.83 30592492.9 22651628.85 26569026.91 23322882.46 20828484.05 19553333.97 156137.1458 131026.8621 171770.4434 168111.6997 128149.4221 5545069.664 5780788.272 6014978.156 5070006.714 5533680.164
COSMENE 2749378.453 3121340.717 4770476.797 5252550.214 6043129.732 8473200.918 4414206.587 3097523.698 4104122.034 3343450.984 6670247.563 6775702.043 2958844.014 2588092.988 3035353.96 2550270.627 5931777.779 5683215.859 2024932.615 2060864.339 3357847.774 2501036.379 7390999.489 5261856.667 3654259.313 4025349.543 4889627.342 5112141.786 7797055.14 6867427.811 32556198.41 35072227.74 17287185.15 13800036 13888233.56 14738679.79 12667131.15 11909312.44 10954888.09 11631130.23 269136.3183 232614.4802 252084.0395 264034.1965 245165.9965 3268435.886 3332485.318 3574041.525 3099159.245 3445411.651
NP-013538 20610915.16 26469160.92 15549361.49 18430302.34 25438494.1 23940253.3 14484239.71 15972359.23 15064720.9 12680850.99 18036648.47 26999410.98 17346764.42 17184297.22 12911749.76 17618319.77 14759356.26 11427792.64 15986199.98 15908968.21 21644585.82 20936649.7 29445524.86 29375392.59 23389143.13 22110284.12 26159345.59 30078359.21 7577893.247 10405485.76 18788323 21088762.06 17406043.51 19929930.59 18643895.74 17297415.28 26892417.1 17952259.28 28171345.39 26834201.74 2166288.342 446640.3522 1918794.519 1179970.402 1373135.626 31733631.14 30248909.89 32263703.18 27329282.63 35210692.26
ibufenac 5305856.183 3718097.586 4814636.761 4547601.033 1525423.63 7480343.96 3684181.989 2610356.53 4477492.364 1958655.744 6850360.35 7640906.751 3132442.456 5692215.54 1842392.181 6115675.642 4136221.973 3003564.455 2153889.808 7909258.29 6009757.066 3991730.425 4024333.542 4917313.773 7835251.897 10519710.47 3598826.1 3554532.601 3394618.243 9658393.526 9436424.778 17585972.22 34445864.48 35613139.14 18652580.81 19855182.78 12619080.66 11859902.65 11401906.28 9357443.977 79512.72166 88027.50288 89862.6788 85110.99 85030.52598 2440468.313 2060253.635 5951442.721 4133048.85 6642537.964
N-[(5E)-2-Hydroxy-5-octenoyl]glycine 6388237.786 6550527.817 8219770.904 8493169.039 8342479.654 10165029.54 9800451.58 9235612.787 21830972.41 14132419.12 7532742.132 7311137.648 2959461.489 2652849.404 5607170.019 5613038.952 7980014.821 7385452.175 13270255.04 10117900.57 7434317.354 6414017.761 8802544.17 4759331.808 7995928.955 8803676.975 10047695.08 8928477.976 12161275.64 10264241.37 20401225.2 23590752.97 17492423.73 16312009.95 28004692.8 30222490.65 51915138.6 46553911.81 42583991.14 57530412.03 251187.8975 144542.7648 259278.151 192145.4771 183469.4706 6202985.552 7418297.492 6109622.448 3832353.107 5637216.055
N-(2,6-Diaminohexanoyl)glutamine 11884796.17 8911423.57 9211018.394 8741780.777 26723205.85 22535252.09 7959063.714 7062260.457 13718882.94 16129519.09 33258147.49 28499515.9 22824524.85 21675540.7 6362975.096 5333243.745 23034631.28 18503860.64 20726297.43 24022375.51 6734566.518 5686178.948 3618061.665 3163717.11 17967122.62 18151791.51 6767476.311 3250392.705 2414309.193 2130541.469 610356.1822 564099.78 518934.3149 525767.4651 635144.8098 630184.2663 509463.1362 460451.6196 688016.0451 1519387.057 31794.53918 30451.7121 40990.40715 31849.73528 31836.09812 4041702.115 3780276.922 3823247.879 4180488.383 4313565.19
isonixin 13445107.03 13109240.59 17250762.05 16800353.05 12426263.6 9760739.839 7578728.91 7361681.194 15783930.14 14429419.07 9272619.391 8392755.923 8251919.157 8242200.787 12669297.64 11477549.55 5718698.246 6588769.068 12548144.05 12161427.89 9679610.031 8320159.966 12478619.79 11014734.41 17589135.68 19432697.66 10168447.66 10281104.33 15023013.3 16630510.69 30978575.19 29290271.32 16618374.39 14779469.43 34368769.46 32171601.01 17598849.84 16500635.39 36370680.24 34391381.87 29929.00333 52865.9975 34492.28989 28748.51525 27055.79103 9848757.117 9333102.951 7667813.765 8363556.108 8793618.102
adrenaline 7345784.75 6249612.602 8560718.61 7310254.497 1706180.119 1031644.491 13456067.79 12986379.46 1653463.561 829706.189 983868.4849 1042304.357 8868967.042 8125681.539 8727474.774 8046315.549 8113279.818 8111893.543 1217827.729 1030415.435 9562017.628 9730548.466 3054491.667 2689895.353 1536426.766 906894.3185 1899448.764 2030917.437 11774158.12 10334832.68 24682366.26 24051747.44 16739456.67 14887579.99 36729200.74 35798461.67 5513390.952 4882508.993 6890419.992 6223643.859 30372.75615 75860.73442 137437.1368 92256.52556 105261.8247 4320425.986 3942162.513 3853787.523 4316002.268 4591047.915
Methyl 3-hydroxyhexanoate 19319249.26 17726857.38 20250761.45 17545419.88 11289969.35 10058462.38 15747601.82 12446674.16 15750030.22 13682884.99 4004230.057 3711650.455 3662951.084 3245852.568 3557567.089 3355856.289 2182719.3 2223794.568 2621722.854 2258608.011 18801727.66 16053393.91 17536532.46 14067222.67 17815507.32 17269266.29 33767828.81 35509427.41 17687325.92 15164252.39 4926198.418 2502814.33 2592105.917 2174114.493 4727879.475 3920372.213 2144308.362 4028760.225 5852687.614 2855191.95 13028767.21 11757628.62 12903216.42 13239798.09 13489127.51 8098866.805 7528869.412 8424646.434 8215243.592 9477049.191
N-Acetyl-D-quinovosamine 12792451.28 11651153.49 13652724.43 12180903.89 11406097.52 9235738.902 10866225.18 9975415.219 13833233.45 14500134.59 4775483.871 7684032.493 10251322.72 9991867.808 11523404.34 10275735.84 11219912.26 10698733.54 10993519.14 13125422.7 14786974.52 15434816.24 17282872.21 16969626.23 18406961.09 18603899.46 9272282.355 10668076.23 10738591.98 12965507.27 15211528.91 25060123.52 22321744.73 18540715.31 10260875.79 11927733.22 27282645.72 35219425.79 11495184.62 23560826 93075.9495 184472.0753 105170.451 94778.62754 93840.83056 10725313.79 10685924.14 10462534.63 10709772.85 10542194.96
Isopropyl catechol 15669077.17 19244961.59 28296019.28 30350117.29 23685572.04 24812641.25 21539461.35 20828990.9 32812246.99 19369705.51 8151789.339 6422984.411 20610446.01 18282145.69 9623875.969 7862927.362 7819350.187 7655808.731 9109266.55 9634142.385 21023151.71 28002412.3 22787667.99 22892021.75 13180393.62 10427020.54 16630977 19213593.04 20762492.45 20754711.27 9066110.135 7175075.709 4981378.416 15069219.19 16536133.39 10655555.59 6880240.026 6802876.752 7485468.976 7988905.927 8087469.87 4262905.516 8120336.979 5499504.059 5654067.514 5841895.15 7299363.026 14059140.75 9437333.421 8488749.404
(1S,3R,4S)-3,4-Dihydroxycyclohexanecarboxylic acid 20864146.8 20152339.56 21431765.73 17937004.41 23099513.06 19118916.4 26081274.84 25276212.13 31886902.81 22378017.75 17478452.4 15157059.85 23938193.64 22191781.76 13928729.33 12313767.07 14924790.75 14605587.76 26643426.03 19126076.9 24810361.32 26113275.43 24129336.28 19561562.95 27221254.14 25776526.69 14096026.76 15037227.1 19638648.7 16661190.64 25200436.21 23003221.44 31331289.33 27154522.92 29752711.41 25324631.44 25774670.67 18510975.42 30642489.46 30446363.67 1773870.894 476601.9677 1429032.877 1748423.36 1022665.679 9737325.308 8823826.928 8849964.952 11115649.48 11005212.33
(1S,6R,11aR,13R,14aS)-1,13-dihydroxy-6-methyl-1H,4H,6H,7H,8H,9H,11aH,12H,13H,14H,14aH-cyclopenta[f]oxacyclotridecan-4-one 7774413.523 7280766.744 15248292.86 14526284.95 9772663.077 10366950.01 2571234.657 2628679.257 9499752.348 7991152.549 8868291.168 8266343.952 6014038.419 5314079.482 14738746.46 13186375.69 14204982.46 14729506.25 7165696.948 6546631.623 2109648.274 1885064.917 4912544.492 3548586.813 10372270.68 10279976.79 7027448.63 7763041.129 13342287.47 11059430.49 30848885.96 33968218.15 32098356.91 26837309.3 8291656.932 8308189.941 22573164.78 20576052.4 21434205.7 26222684.39 228006.5742 128012.1057 211791.0775 278144.5522 247725.3659 5515306.265 5508984.172 5847892.665 6201979.767 5742126.082
his-val 2092208.117 1805583.197 12631358.76 11598213.53 2326840.182 1969166.175 4893953.522 4616245.21 4401361.721 2927052.488 1745391.038 1376396.685 6902233.535 5551545.853 3718290.273 3270951.864 1414403.762 1566006.841 1908480.822 1685779.756 12344060.25 11114828.84 2219161.659 1869131.895 7314743.25 7279235.349 1396557.549 1592835.272 9409524.814 7830572.474 4696991.661 22409437.4 4642761.737 5517833.835 33704579.56 31327368.51 4253393.017 3778765.962 6478060.187 6652213.715 39650.72465 46333.22598 43074.60644 40970.47744 39804.14078 3113429.588 2838340.531 2383262.264 3169124.561 2925178.98
[(1S)-2,2,3-Trimethyl-4-oxocyclopentyl]acetic acid 11992653.13 9921996.447 26502771.23 23849696.29 34871066.17 32253751.81 25357941.97 27946898.45 8581629.974 5465208.582 24781391.97 25899694.86 31041272.38 24873026.87 28030303.94 27333793.72 12724685.84 11374144.8 5077843.603 6098333.562 26320056.78 24175176.28 4931937.479 4222544.843 7858849.828 8296624.817 24832527.35 25159731.92 17584547.91 8363537.735 10284975.39 9639324.667 8520532.619 7692145.597 18860014.85 16415427.75 7205052.467 6758734.51 11718622.52 10336992.85 824343.3817 1115098.695 827095.7227 1038463.112 746066.6232 8480472.117 8383435.582 7610751.427 7451828.456 7835461.181
Tetranor-PGDM 1833169.379 1249980.273 9051382.147 9058435.695 11815825.78 3714790.469 8470681.276 8074920.432 6286843.639 5506823.044 5974630.224 5837201.71 11669807.99 4399997.804 9248806.927 8079840.522 10815724.02 10349153.75 5498898.87 5654676.562 5947280.402 3786129.103 1805101.996 2098556.136 12300141.41 6173530.663 2142905.329 1856586.016 10215671.74 8397285.1 33445171.33 17631985.73 26523503.03 23753148.75 14759207.39 15395444.46 11908828.68 12150718.03 22069084.32 16943825.25 349736.2679 793272.5854 1099472.081 566246.0121 990922.3953 3415608.543 3499102.069 3553887.536 3545483.508 3376161.771
11343172 4837063.825 4038039.181 3712785.073 2914609.615 5793875.802 4999813.414 7199332.547 5911983.951 9479939.977 8797779.631 3242531.22 3772016.236 6916586.961 5298714.67 3208766.304 2881851.767 4063726.745 3816221.528 6948860.686 6353645.114 9256567.76 6890754.964 5260220.947 4636587.886 7597260.839 7724615.933 4816903.872 4555161.978 4191641.143 3512667.782 24150118.82 17142050.4 22118755.24 21527838.64 6294395.944 9589224.168 27105285.25 21138885.18 37621445.47 33397580.61 75472.76254 97248.21037 338438.523 123204.2576 141512.9437 5352155.083 5393294.874 3543780.907 5552108.088 3623343.783
2-Hydroxy-6-[(E)-2-(4-hydroxyphenyl)vinyl]-4H-pyran-4-one 2790890.003 2892095.059 498379.4809 554225.1077 5274372.025 4835226.183 10315277.16 9281970.108 816542.2642 727721.5937 8681129.143 6098742.784 14941332.7 13615768.64 362395.3487 328130.1813 7783610.914 7378661.022 446834.14 568984.3602 10998647.53 11229456.09 1102521.897 1401586.683 5317232.006 5095121.85 6525873.711 6612788.244 2308438.285 2365310.926 33062197.54 30644103.64 31721124.09 31927450.19 32940180.12 32589405.29 16859448.06 16184759.14 11479615.95 9702219.367 53409.59312 49249.55285 69566.86825 47805.62999 48937.00549 8263879.049 7974574.344 8248051.968 8489706.343 8717753.801
Levetiracetam 2535739.046 2266863.627 8086824.959 7739541.593 6151197.519 3807166.172 5460681.266 825635.279 1577895.961 2263575.068 701940.0107 941738.3827 5419751.762 4822992.153 5945968.377 4885617.214 3469053.576 2868825.235 5742208.958 2949403.187 8245064.171 4979032.704 966731.172 683774.0638 6031431.782 6565691.991 4117872.503 4200942.094 9056691.935 9129530.714 25152615.78 26069265.45 20316294.12 17891122.26 39582493.39 37490078.84 29397028.05 23187833.03 30036197.94 29627064.82 160209.8789 105676.2475 218979.0284 120751.2305 140211.1722 4649481.714 4860830.19 5524283.278 4288455.713 5083082.613
Tetralin 7077717.122 6533068.751 7731625.325 6698929.428 5460890.472 4309830.022 8530738.854 6864167.185 8025154.265 7186384.998 3256881.264 4300118.133 3183661.257 2992933.568 5112176.94 4523213.351 6883029.235 7116446.956 5059049.093 4155748.101 3287358.492 3558239.259 5262947.127 4785136.144 4540716.781 6980200.474 6404976.324 6643221.069 11388890.65 9664689.429 34217718.06 32694840.43 6719333.088 9479644.347 15895577.84 13754699.81 8692187.574 10256787.5 5909881.887 5736561.351 34817.00764 101563.3107 41005.64347 130238.2709 110578.0495 4016228.23 4405396.239 4964161.536 4384619.59 4176624.335
Gly-His 4447564.676 4889711.186 8959780.9 9541211.128 7035721.887 6366117.792 6904642.705 5418919.617 9545674.372 8451605.766 3456263.018 3794065.8 4689620.587 4806800.552 10384639.85 8380668.229 4997210.322 4926652.414 6586601.326 5756792.473 5795620.608 5524144.844 4917182.104 4021018.685 9325138.554 9837658.135 4855011.308 5001843.029 14259687.5 11867779.92 34436832.74 22124385.82 22889358.49 21258975.52 24067742.98 33185542.19 16332789.21 15695911.32 23746006.26 23334720.71 240077.1763 178848.7858 218949.4293 219698.3707 232669.4178 4666075.166 4672483.995 3974630.947 4274062.196 3938581.48
Linamarin 9396414.126 10393686.91 15688071.12 12059087.88 9376147.765 10495912.86 10795133.07 10919675.92 11915546.29 10368390.02 12664010.08 8281406.414 13499305.35 10554055.24 11308263.01 9844935.556 11104563.72 10152845.03 11668050.49 10892219.39 14229407.69 13174911.44 11992045.21 7829723.143 13485672.65 12593350.13 8438901.748 6532745.864 11392574.1 9563066.279 33959630.84 26593896.65 23733912.88 22394236.52 31644253.09 29669805.99 28428923.33 26956152.59 34105263.13 27237158.93 65317.21152 45365.32658 73980.82279 27650.54065 27535.19411 7666177.238 7997229.389 9352202.963 8477426.981 8696527.657
6-APA 9527108.564 8766615.224 21058492.31 20254437.48 10596951.12 10276333.75 10331265.94 10018092.69 15593947.98 12340416.46 11126667.84 9260033.001 11171079.43 9855538.059 17250691.62 14997526.15 11371307.9 10800186.31 10587827.61 11904419.05 13044918.51 14449061.49 12517158 7542121.355 14819982.84 15150080.84 10484880.26 10084533.4 21960600.47 18101879.05 28309066.86 26050768.34 18737522.22 17439678.63 27992656.3 27796180.01 29534404.89 27315276.1 34728841.41 31370908.96 127392.1313 172650.1198 100478.4837 220628.1323 150933.0523 7657682.378 7374684.306 7777412.574 7391209.126 8335118.755
(+/-)-Tropinone 28618342.9 25943175.4 31357312.21 27420084.35 25711080.11 20992220.18 24365900.78 23834175.85 31925335.69 26299598.31 7593449.283 6929636.726 7805674.798 7120431.338 8748867.73 7242677.868 7868261.759 7494711.558 8806077.745 7459558.908 28048356.69 22540258.02 27739343.48 23706245.28 32469973.21 30469217.78 26903343.42 27032460.24 33835072.96 26214822.55 6153889.171 5489959.898 6734001.997 6144744.149 6074291.85 5480083.787 6834520.017 6391460.085 5280326.729 4951675.742 9623516.612 8112186.696 9811112.104 9719630.486 9583268.301 11693758.95 11441708.74 11693357.2 11791732.99 12223698.35
heptaminol 1613117.532 1629412.382 3372332.792 2739709.991 1965993.178 1826811.016 1899669.298 1933914.922 4737779.384 2328077.127 3136900.801 2502203.367 857413.7841 798696.1389 2456129.29 2322222.349 3128200.88 3114645.354 3284651.993 2707810.777 2076481.101 1688744.942 1922341.729 1493261.803 4627779.989 3788851.347 2435744.622 2561096.47 5751608.007 3840893.068 34287297.9 31976469.38 10082171.57 9316894.187 14240524 16919965.86 9566821.319 7756966.79 17079793.56 19862099 55883.29333 61642.61309 66488.7371 59471.97531 57960.63851 1852754.097 1866405.064 1844619.427 1850412.239 1816321.055
1-(3-Hydroxypropanoyl)-1,3,6,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydro-2-naphthalenecarboxylic acid 7489852.85 6529403.615 7840777.127 6180487.249 15479865.14 12190013.36 7956996.931 6753757.188 9584229.381 6684917.739 26762212.47 14896514.07 7771570.092 6480024.932 8564118.842 7100723.537 13944677.94 14637352.98 4856820.104 5639333.617 8381005.749 5831919.24 5246368.386 4612201.789 15459512.09 15455000.45 5904110.412 5475873.291 6721369.08 6074871.585 28034168.84 32281983.75 16795566.85 15278745.65 15062339.02 14038305.98 33497053.63 25417949.43 26186000.3 26144704.85 82239.69887 116440.4823 190214.2222 97929.18726 90650.87168 5168123.439 4906690.207 5357028.267 5427181.938 5901715.102
Vitamin C 3661715.816 3585969.374 3663632.332 3654146.038 6765305.13 5905161.548 9906565.303 9505915.687 4968036.22 4166320.638 4128391.668 4475062.722 12591777.76 14472581.96 496728.5941 495333.9721 9423442.531 8966642.145 3451512.449 793776.6416 10092042.39 9047237.595 2958168.859 874146.2977 7562375.902 8073836.649 6649298.781 7156798.216 5349307.147 4264193.743 33407856.73 31283339.7 34023267.86 34125807.49 31680797.95 31539706.62 11892612.85 16165129.82 12858339.8 10463444.64 134993.7527 140560.0566 159683.223 81783.2383 137592.2163 7914733.309 7482789.929 8040260.313 5611756.357 8980797.945
2-Aminonicotinic acid 6133550.566 6446788.682 12427775.23 11568448.9 6002138.924 5468656.5 8684557.975 9384823.425 14359110.9 10016950.83 5903823.308 5064381.641 10634401.39 7866858.144 9139120.628 8104710.963 6471236.625 6883237.582 10824539.03 8018349.447 10974657.9 8687495.895 7720519.513 6744455.656 13875220.63 13506241.85 6249537.258 5780183.878 12827009.34 10622006.64 29485800.6 28241823.1 20518477.57 16576217 34015025.62 31708887.68 27848105.58 25794288.28 33670433.72 30464413.56 510742.2879 72064.68207 82010.9616 496749.1108 501653.5136 5953375.212 6199826.011 6738629.696 7410702.527 6230967.372
4-oxododecanedioic acid 8310967.893 2551420.197 18518947.2 17613245.05 6734947.152 6069419.252 20363987.84 19367438.9 4593041.799 8394647.688 11440270.86 17202400.96 4377839.28 3937234.428 18783183.72 16649187.52 9177660.779 6397151.38 6739395.045 6180322.771 4898738.754 7497122.163 2821485.088 2157254.728 9122319.43 8132242.423 25504899.14 24196853.08 2606467.467 2581827.539 2679895.785 1627268.588 543796.3603 14281727.56 39805741.71 44051848.89 896332.9138 754321.2094 23171997.9 3189751.993 780714.6014 535229.7538 804738.8043 651435.2804 659534.7428 4705466.235 2151484.784 5949632.808 8833031.804 7461824.429
aromadendrin 1988431.929 1807608.468 2541097.427 2371259.534 11613107.92 10832502.23 1925253.32 1665071.183 2850354.434 2493779.606 31408802.36 30152471 31814452.3 29360995.17 133041.9661 202099.6599 7481086.659 7232549.734 3371221.805 3487126.505 1611502.018 1305626.368 822457.0249 761160.6933 2400393.209 2470790.583 3002520.136 3150525.068 1547611.545 1145711.591 1262690.79 1077533.023 951354.7542 725378.3277 625239.3293 517021.3561 159449.2623 157515.6491 418002.855 203703.8731 30875.18357 34677.39211 37510.70678 31400.57842 32296.92428 1752705.47 1775905.39 1871062.962 2089938.818 1792571.954
(2R,5R)-2-Benzyl-5-(hydroxymethyl)-2,5-dihydro-2,3,5,6-pyrazinetetrol 22007789.9 14342944.58 1278227.688 8094547.001 13434780.76 19977513.22 29569706.67 26892022.2 20511637.43 20475996.33 15721691.31 13684216.67 18282077.3 9150688.815 4880089.065 5353452.035 20734789.23 17803384.54 5730961.343 13362093.04 28037323.94 25411698.96 25992427.47 16800443.97 35006332.22 29534071.26 12927773.27 13893383.06 6247692.545 25763920.71 20162437.28 12453676.5 21351794.92 14766135.93 14791299.29 15305581.74 25064393.86 18153334.7 8619202.193 8907650.219 79748.85806 167842.2121 131141.1003 103402.9125 110565.3073 11895443 11290111 10230160.07 11183175.48 4516995.249
N-[(3S,3aS,8S,9S,9aS,9bS)-3,5a,9-Trimethyl-2-oxododecahydronaphtho[1,2-b]furan-8-yl]acetamide 5751806.727 4657564.901 4714818.472 4000103.33 4069714.998 3592490.812 4297382.917 3811244.722 9484252.832 9895679.503 5904765.098 5448199.621 4046447.221 3474908.128 8803145.148 7278744.032 8958004.989 7865168.866 7387961.647 5298126.496 4198471.869 3413065.624 7042715.401 6175956.488 9014259.932 7154587.626 3637115.826 3099739.96 5561830.325 5383683.664 28692988.24 19668111.12 13594461.08 16782572.74 24552240.09 23451338.64 35082033.04 31633133.02 26695168.63 20867866.6 199957.8051 37474.29757 258133.8892 214026.6332 227319.023 3532651.673 3507696.64 3362145.204 3391661.585 3428964.363
TLK 8272180.585 7097033.099 2465586.165 2124785.416 18378972.05 17940002.98 14421528.56 14254978.68 9468355.792 6531151.397 21463654.43 15860228.26 11878680.43 9435223.493 13102600.87 11514904.35 7924981.01 8106475.446 10408926.6 8699070.356 6005783.492 6312140.213 7028265.73 5996808.965 9394142.312 8301973.04 6411379.828 6417030.974 2143600.601 1373052.756 5486801.477 6347978.201 12106560.11 12214841.7 5443623.838 3686216.086 8009322.672 8304976.451 34605061.83 33941654.41 62259.00099 60393.7284 71610.57829 59361.8955 62863.06049 5622179.003 5712306.512 7099443.25 6089263.536 6840480.94
PEG n11 5544393.178 5645354.861 4569687.014 4746381.6 3459466.141 3370913.035 4307591.939 3782788.849 4533676.453 3947176.052 3680202.17 3379939.781 3037841.06 2917711.692 4311273.795 3515255.612 4397112.341 4151557.376 4427449.845 4067725.561 4665761.737 4270450.384 4586148.495 3913732.257 5097965.193 5581557.184 2762207.805 2850577.261 9144156.328 7531167.194 34776796.06 34677813.82 14263396.98 14269622.65 28283855.99 29365402.73 17106067.31 15455215.83 24865099.89 24589143.94 1854944.415 2047757.688 1674490.544 1844764.947 1624027.536 4673082.836 4554644.409 4038576.82 4257222.616 4127167.234
Valyl-4-hydroxyproline 1698175.795 1723246.95 2563942.862 2887865.662 2791517.856 2514124.57 1674258.974 1996872.944 7492218.205 5079638.363 2018099.611 1920565.206 2299037.705 1449639.1 1664363.77 1971295.614 2007983.15 2034592.508 9063824.825 6494071.236 2283953.593 1299524.259 1000304.311 730444.8492 2558210.923 2732093.297 1769189.019 2192801.937 2991878.416 2413019.04 13152902.02 9724304.973 9943621.905 8887324.933 32169382.64 26783771.16 23532579.22 20899918.66 19745382.8 20310411.27 238784.3146 202136.3745 204100.0441 113492.9736 279823.8231 1574812.855 1391203.173 1574812.855 1257453 1187040.942
pro-gln 12290202.44 12337952.82 11367827.02 14378037.52 4488150.298 4230647.433 15153802.87 12539729.88 12805091.17 13842208.4 3561812.096 5587961.625 17616704.59 16706673.39 10894292.9 8861563.486 10453917.4 13412542.39 19819778.02 20666865.4 20311087.44 13931592.92 19202034.62 16444575.98 22320770.3 20706977.39 6163423.304 10623567.75 12905629.39 12781913.91 25195284.41 26777643.79 4640061.671 17957725.21 28817847.16 4934316.237 19225137.04 15534359.07 6374856.545 31889275.66 108875.6036 138249.6186 106957.7241 104501.5775 103158.2776 12413582.72 13180876.86 15547806.46 11739287.79 14054789.96
4-Methyl-12-oxa-4-azapentacyclo[9.6.1.0~1,13~.0~5,17~.0~7,18~]octadeca-7(18),8,10,15-tetraene-10,14-diol 4-oxide 5210353.596 4091724.289 6561257.594 7612978.619 4532985.111 4904943.345 5538691.619 5990104.739 14911852.19 12058742.74 6316399.979 6103223.414 4376675.168 4245514.208 10293009.48 8041814.399 7441329.614 7487265.845 6142530.815 5412712.766 7912393.301 7489973.328 7984598.164 5967181.389 14625134.86 13859696.56 5725352.78 6288494.258 8575143.583 7270047.07 32550309.81 31423837.05 19701998.03 17866016.89 31988171.94 31037898.73 32360304.57 27589844.24 20663672.5 18499888.99 30717.17822 30215.86689 106619.5234 44631.95942 42329.76183 4953601.61 4878800.741 5208847.735 5331936.943 5316029.049
L-(+)-Arginine 5761109.552 16899434.52 7782845.09 12688188.48 10769607.92 12054794.69 17991579.34 34295349.67 30296390.57 30178311.61 13605043.81 7780033.63 17772500.38 25458568.08 16362237.26 14604141.63 13582750.22 11628219.78 19693039.01 21083087.28 15957220.66 19304770.88 18029371.42 23966649.86 17660715.59 17285258.76 20995977.44 18370223.65 15738601.2 19400235.8 15917435.77 16747417.53 17106803.82 16053984.84 24318770.47 26172006.82 19134748.63 21272101.56 21787430.65 28354724.41 48935.98336 72980.35938 59476.07745 190101.0305 45124.67776 23725628.48 27209366.06 27657063.27 25532228.06 20814604.01
N-[(5E)-5-Nonenoyl]glycine 2020277.657 1914741.04 1895554.708 2068655.845 6852963.08 5895712.675 2064692.65 1601425.174 3640148.389 3570497.728 6272389.137 5937357.344 2462448.519 2150183.745 1613237.184 1070934.936 6179888.214 7117475.013 2316249.759 2717892.019 878480.8565 702881.4673 4218516.036 4270736.774 3574479.956 2981195.677 2651778.597 2708979.792 2397497.954 1944988.839 32078764.8 30192179.86 29942446.29 27991024.79 7106920.793 7657931.595 28383872.11 25261671.59 13148649.17 12535437.3 146828.6493 172867.1565 161380.7418 131160.8561 144819.8123 3260880.617 3373712.066 3480431.884 3292900.264 3253339.056
1-Vinylimidazole 7866364.551 7586717.136 11854475.96 10797625.64 9873411.767 9803252.441 11997608.95 9229469.063 10479913.85 8907325.183 7119147.83 6737285.664 8790862.337 8783451.416 8394090.56 6649043.081 7842181.709 7217305.435 9545912.778 7965818.41 7084042.192 5947973.468 6733164.904 6379680.778 8348323.488 8559838.486 6006905.589 5360446.389 16197608.39 15668688.7 23010561.1 20652762.13 17465153.24 14835538.85 33882884.01 29645356.69 29760400.78 24902839.14 18369041.26 19859517.76 1058769.04 388106.7408 926095.1026 924494.7582 426340.4831 8926939.667 8075022.408 7926588.648 7294553.349 9692890.748
Metronidazole 3907740.291 4639759.279 6273319.112 5436633.075 7825804.263 7100020.963 6152366.957 6536144.575 8567180.637 10337603.69 6048927.785 7558306.881 5458425.669 5063271.66 5401424.495 6106816.847 4527627.337 4452345.199 6395306.284 6143591.059 6426892.014 6020782.535 876550.6136 1231040.091 8171268.319 7155026.569 5807718.657 6319257.6 6640887.138 7449788.807 32244143.08 32716838.74 30490229.6 27273529.08 31229070.51 25560342.8 25250087.4 23125130.97 23921154.33 28546379.01 176149.7754 131857.3933 104204.6529 183657.5344 115669.5154 6427340.849 6409213.84 6716637.491 8007456.075 6807221.343
3219 1313009.366 315084.4257 1368626.037 1230334.382 1167152.43 1162927.978 3718997.074 187861.907 253772.4168 5037080.019 1241743.258 227624.2202 2212289.196 2176745.714 1092270.279 849968.0002 7843052.578 2439458.04 5334818.451 4333749.648 4859122.239 239470.6298 3977832.31 240191.7601 470090.1477 364886.9649 304397.4898 1341799.215 1226680.925 233770.6805 8077171.544 6548368.071 3511056.335 3473105.411 31899623.88 31417022.17 16942595.48 13248422.56 28353320.22 21192530.47 132598.5968 106141.5421 102965.6994 128265.9941 99025.25604 2181522.967 1981813.065 1785111.877 1557874.829 2175220.727
N(1)-acetylspermidine 2341285.423 2256167.628 4256583.989 3869388.325 2978821.863 3406811.551 3088994.603 2423025.572 2719439.269 3231797.846 2142491.168 2685802.432 2514809.832 2598714.666 3687595.428 3027738.615 3530374.155 2096523.322 1867002.817 2292624.012 2889963.049 2850047.06 2667554.197 2057061.834 3375768.003 3937520.733 2931832.781 2622676.033 5219032.055 3884617.045 26517103.23 16349570.13 20070283.42 15271847.35 24481489.55 14010397.82 37241517.39 17559830.69 21084384.55 8028804.994 682182.3205 417633.9185 776580.5396 531688.113 604599.3066 4009404.866 4027105.262 4936479.969 4403966.446 4671286.335
Tauropine 2361577.485 2230653.482 4443392.688 3900092.235 5660631.754 5240087.52 3578884.181 2826055.558 9880161.016 8148067.641 4105925.465 3607040.112 2995053.876 2914865.206 5238266.74 4444846.533 5566637.259 4999310.891 6488035.849 5762925.122 2697768.056 2411727.226 2750485.173 2278011.492 7256391.48 7600472.564 2792086.474 2758939.129 4785197.361 4186584.328 27200388.78 25178067.46 17810581.85 17315730.61 16016799.1 15828206.9 34299283.46 29672505.78 11374650.75 12980671.1 27048.80016 23796.08996 33386.50157 25586.33175 25771.51737 3825017.679 3836876.492 3806929.296 3913252.608 3779194.937
3-Methoxytyramine 6011644.087 141368.3204 3360261.334 3531644.039 4626520.476 4907282.256 5219247.427 5108500.438 13657307.44 9391818.388 7110722.777 5432937.87 6192697.014 5244161.869 3360366.689 2826537.702 6850347.223 6828604.36 8981521.827 7074040.956 6938126.582 198982.8684 7317544.738 6331465.524 13506921.7 11477855.03 3887491.153 157900.5313 2834597.07 7306987.672 7794826.83 23413592.29 18536773.48 14240763.73 31516905.06 814939.0271 23624673.53 368570.1448 26697048.63 24547630.31 74635.02567 43772.77616 46188.94235 40517.17628 40625.21895 4682264.644 4537973.922 4704643.232 4908843.447 5010805.882
(2E)-5-(Methylsulfanyl)-2-[(methylsulfanyl)methyl]-2-pentenal 3239489.984 6739044.799 3657523.852 8320445.939 2442076.088 8055379.661 3222676.45 6056527.046 1792355.671 4248413.3 2782289.153 6735351.957 2541486.618 5872854.872 2040342.27 5946598.009 2449167.959 7747638.619 2057762.007 6479747.446 3400417.391 5740842.313 3898393.768 9405923.284 3027335.767 8871118.888 6306780.112 8026182.313 2925770.306 8564642.479 1967796.736 3653243.033 1941802.962 5913141.371 1228304.088 2906361.408 1302542.426 3887062.611 886892.5056 2809554.955 12190153.98 11924022.74 11507718.94 10486193.43 11558179.48 26838159.7 28300106.27 32172336.47 29887390.92 29402169.46
MFCD01318772 645093.2152 1004083.595 3934733.697 3132656.091 3587334.301 3216601.437 879867.6325 1109550.409 2411446.06 2384065.077 3859578.478 3720026.886 1066069.332 1599061.161 2522172.741 3587362.773 2334800.237 1738735.437 3589247.162 2445272.472 2068106.699 1005002.293 1542387.536 1074810.056 1908902.066 1972584.629 2057788.787 1953627.144 5107963.46 5253309.64 24497219.4 25531541.31 31688501.83 32291303.74 16990503.23 15986707.58 13739806.18 13719087.1 20922447.13 16499986.02 517190.5405 90736.33694 102109.5777 489955.2059 228013.6344 1467992.723 1667074.192 1508381.382 1381782.889 1140940.928
2-Isobutyl-3-methylpyrazine 3794407.182 3812875.786 2584897.832 2554073.132 6324550.135 5638717.33 4739032.11 4557584.842 11998170.58 10577017.29 2716883.032 2622122.274 4040603.617 3643653.055 5004672.879 4647427.771 3001923.729 2668440.905 11020175.99 9654484.378 3697363.198 3204919.208 4661552.73 3800724.545 7715879.885 7879714.447 4346062.345 4284430.931 3124893.642 1774889.623 3944492.552 3674828.033 15273857.56 14173573.23 19504725.35 18047952.69 9989860.285 9537742.602 33770756.37 29491693.94 102618.6522 95708.98197 115398.6893 94727.3618 96926.1235 1934395.164 1955519.874 1873108.417 1676546.979 1860409.271
N-Acetyl-L-tyrosine 10156864.39 8955685.128 6214789.044 6391376.047 5244336.961 4580209.971 7996250.453 7502066.442 14989828.61 11782206.69 5799768.479 5460516.043 7546012.416 7332967.579 5287029.623 4468043.828 8743311.226 8833290.337 13014204.23 11446061.72 9783476.741 8414540.03 11316354.91 9832938.375 15087072.43 14495999.59 3560685.77 3017497.472 6943723.958 5623317.417 6258679.009 12825012.22 5324401.28 5428533.072 19195060.19 19374968.28 26187895.47 24297524.98 30616311.01 32351889.55 30283.68251 341160.857 36574.39363 347709.657 358674.7762 6152432.275 5817265.194 5275409.279 6087037.698 5955096.727
Methyl O-sulfo-L-tyrosinate 2900411.099 2604627.056 5513633.293 5211477.734 1713427.899 1452019.732 2545670.802 2558841.675 7266467.718 6543318.046 740003.5993 631313.602 2950941.271 2931332.919 3471589.794 3507637.987 1913895.224 1894874.331 6632203.73 6535876.132 3422375.568 3271683.019 3490489.242 3223377.679 6769652.57 6075399.929 1956396.34 1899292.719 4999106.268 4570672.513 2121573.555 390996.0461 2106841.09 2043565.46 33440400.84 31379375.56 1696385.527 1475873.474 4031029.889 3388587.175 40139.83081 36553.70701 49088.75026 36132.56422 37038.23503 2584783.904 2560212.079 2469051.335 2394531.694 2545983.163
N-Propanoylimidazole 5929814.436 6045700.114 14466823.46 3177928.318 6791290.815 6684955.931 6461878.46 2901557.543 7546471.915 7800555.113 2191424.143 7135809.129 6100858.554 5730816.171 6689809.827 2569145.869 6054499.435 5865449.876 2835761.782 6118902.05 7787446.06 3050871.324 9586193.001 6019118.18 4514700.481 4293987.428 2009476.102 5511560.969 13489725.91 5200012.921 24498445.08 16011833.81 13863034.56 28031479.29 25489846.34 31046109.28 22640537 24783854.15 25631131.42 15617628.46 387239.1239 1188304.895 1113404.013 1159457.173 1926701.775 6348624.572 6346217.563 2475242.286 5722027.238 2671714.197
2,5-Dimethyl-4-ethoxy-3(2H)-furanone 6815886.128 6646097.746 14296063.2 9573962.55 9282758.438 8458508.656 9544124.416 10414864.59 6354462.618 5892116.398 6349201.733 6012104.607 10082574.9 8707189.218 5706451.111 5249367.206 5201002.17 4500274.378 5676130.973 5321435.72 15130005.37 15086595.65 10482323.71 6606375.514 14657107.53 13559122.63 19336277.45 19989377.21 5015931.791 4652718.486 8877893.612 4172648.732 4748242.264 4615259.496 21254201.5 30181460.95 2157998.326 3096411.767 8013477.71 8220937.062 1845350.691 2122402.6 1579078.049 1811205.59 1698862.258 9439628.256 9835496.33 11444340.53 11264284.82 10810071.84
3721 6822646.071 6740003.632 18034505.81 19671316.97 12544410.42 30686027.25 21478279.65 7331174.423 3191603.144 7025014.532 5392809.595 5505739.532 14251501.49 28075059.01 15066924.39 15242496.01 5636057.627 3716484.138 5885124.809 4282288.758 25594717.28 22916005.33 7297697.782 18028695.32 8291775.146 9339733.577 25829176.17 26370651.34 10296099.15 9684753.814 6819957.943 5746098.051 6006855.618 6250113.573 13337884.18 14483933.78 4496366.477 4950239.377 10648696.54 10350087.46 7651280.165 7684320.545 4634683.816 7243757.082 5662192.736 12858576.33 10815151.14 13135330.46 13981196.27 17892220.22
NP-021018 3961395.303 3267066.033 5967212.315 3995518.872 9062548.322 2982226.419 7974352.996 4097665.511 4121801.851 5808184.251 2900442.165 1689103.595 6433774.408 4043926.874 2787244.739 1674947.191 7511310.116 9272865.134 6410697.951 5489624.845 6110164.175 4758944.687 2145391.386 3026665.756 6588871.134 9314451.269 4023974.566 2311262.767 3813495.576 600767.1177 25027588.23 21842769.96 14970342.8 13343497.08 33868895.18 31261853.1 12652267.09 13237556.03 18904575.81 17305654.94 977037.3489 833571.0646 1039947.856 925393.6587 974640.9902 3058906.69 3219999.324 4123977.417 4235053.717 3537836.889
4-Ethyl-6-methoxy-1,2,3-benzenetriol 7634397.414 8004393.51 7302283.843 6941170.108 7529021.449 8023370.656 11170077.42 13030470.56 20086514.84 19022497.07 6177216.568 5326703.116 9157211.525 7038896.881 9392764.531 8965242.1 7287746.658 8976028.546 10079102.22 11598948.18 11543401.24 8808739.917 10620989.76 9363728.839 12414062.12 13763450.67 9730512.631 9984668.916 9427986.019 10686292.07 12312131.4 12583688.86 19742460.38 16896300.63 37079392.76 37910443.27 20295837.36 19085144.1 19922902.88 16865618.11 910894.6783 821324.6363 1604806.357 500093.5176 1133378.763 6209553.445 4400559.337 6295135.287 7684819.885 8500652.632
Leu-Leu 1791188.852 1481534.017 7091923.1 5922373.645 4858034.513 4680941.249 6181746.745 5539766.257 5712391.159 4689922.563 2738116.143 2073491.846 4793028.327 4194611.934 3890241.586 2805554.245 1521637.591 1511252.595 2903534.454 2538394.484 6842808.653 5396653.715 6080491.445 3748909.634 8421794.519 8488435.604 5564527.723 4841186.269 5545778.155 4472966.92 18361019.63 17282728.45 29464752.69 29842237.96 19030016.85 17309467.2 16697751.17 15520073.49 14508160.42 14610906.23 118985.7087 143861.3051 128448.0894 130497.7283 151255.6754 1537854.367 1606743.874 1814439.626 1768077.062 1717430.246
4-methyl-5-oxo-2-pentyl-2,5-dihydrofuran-3-carboxylic acid 3323045.054 3306425.829 9843011.621 5987385.078 2072952.534 1924363.444 4266270.637 3950310.44 4974870.997 4558300.205 6012292.808 2259400.656 3009456.697 2589586.175 6856172.1 5598843.474 4839047.445 4180810.662 3954367.896 3009839.751 3140920.083 2673749.178 4674035.012 4458714.507 9973885.357 5701473.091 1778013.436 1304578.022 9753054.686 6919627.317 32471948.83 29273929.85 13834556.87 12305965.05 22153759.18 13453209.3 16572456.61 18670721.59 22738819.18 24641391.75 299096.8693 419852.2502 923234.7212 1621332.019 1244022.865 2254107.384 1954112.603 1928068.884 2071320.897 2546742.305
Ethanal tetramer 13950958.11 13936615 13130265.42 13729957.97 17862793.06 12281553.12 21924508.66 16793735.18 26026809.68 24032042.96 13244603.62 15962119.79 27367779.51 19942638.59 13541789.29 11041763.03 10559831.06 11006415.52 20431540.61 20637980.35 15187674.15 15679326.37 13457407.45 11946995.92 33182712.64 27831539.39 11767140.42 12022241.32 14065890.68 13098693.72 21245636.55 19205084.03 22212430.69 18631855.44 24901851.26 23014491.11 16259071.09 12774561.66 25675881.09 23059692.42 882742.7972 2432182.313 933555.7774 1255483.776 234834.3962 10524121.04 8782577.377 6826033.493 7715988.862 9505370.034
2805789 8249535.77 8345719.805 6365633.604 5472942.827 6436431.066 6014173.78 10337973.58 8784752.452 8098274.557 5846648.245 7108663.976 5070620.87 7206129.421 6913315.699 10691023.48 11066456.12 5449602.491 4666302.924 7225401.818 7359838.257 7004483.167 6391635.878 9052528.321 7969406.112 6571110.064 6194318.672 6749877.072 6805790.168 4243141.474 4308772.188 17045335.98 16871859.49 11109672.24 9196423.379 18083554.2 18619640.86 11278129.38 10212460.3 29847082.25 27285556.04 63755.47802 67599.98606 69465.22474 66267.66774 64857.69366 5604726.352 5715761.422 5562825.774 5919194.104 5342230.335
D-(+)-Proline 6038562.045 6084228.851 13822580.56 12881124.16 6915971.135 6537182.558 9311327.137 7717846.67 10823391.94 8930352.112 5577305.932 4871153.703 9337111.909 8163274.618 7855694.934 7058423.679 6039706.205 5702141.863 7232499.367 7132362.424 11444129.25 9521332.803 6711543.226 6122002.924 12693500.52 10757642.75 6385304.849 5912241.751 13098777.58 11632854.64 30499072.45 28596473 19244283.36 18833184.4 24655808.53 26971569.07 24778198.59 20077198.72 29589935.01 26577094.02 1208908.417 1357408.47 2482126.113 1321037.836 1320279.67 4893078.396 4750037.33 5885519.463 5372198.685 6220394.12
Prunin 88768.55309 154969.9303 849366.3423 861827.643 12559810.05 11882873.86 383737.7822 354802.3965 798055.6668 875567.9504 26817700.71 23484330.84 1472504.41 1387155.823 119542.623 101978.7419 152558.07 218332.4303 3512261.91 3406302.647 597617.2619 468910.6293 174521.7778 91966.40152 482294.4419 543850.6688 5396819.73 5677728.896 297556.6282 173385.4335 321012.3639 341043.1347 222214.1768 573519.558 433503.3916 407531.4217 307618.1395 345622.3324 361845.5704 345135.513 38226.46627 34090.18203 46946.68228 32701.44173 34966.89791 948337.624 982695.0249 1024930.417 934396.4499 957064.7652
ARECOLINE 3859666.281 4169120.467 7966679.028 8386228.095 4711448.01 5058710.496 4180727.574 4023280.795 6556657.792 5663168.66 5491006.717 4437376.829 5287767.192 3461337.185 7275322.849 6111972.323 5492215.137 4124900.608 4870623.552 4435748.764 5837638.822 4954120.537 3212398.126 3527693.718 5441458.828 5250752.277 3658046.165 3373646.186 9392090.103 8630298.631 17764343.48 20617531.08 13343561.56 12865542.22 31598998.14 27803624.12 11534846.3 14088513.98 16318446.17 14211146.25 78283.62611 47426.40072 101551.4071 107708.7903 66371.63482 3000442.297 3142709.938 4199593.52 3778074.138 3792608.233
Resacetophenone 4356686.196 4099676.292 2079634.044 1925917.122 2988933.118 2387739.942 3351922.622 1883710.951 3682317.613 4870133.151 3803173.734 3363128.578 1461052.05 2767315.466 1669947.775 1939912.234 4104286.976 4057951.749 2882627.331 2696372.059 2077363.161 1591449.279 5183879.398 3789665.482 4382447.235 4578827.369 2381851.163 2199564.845 3943958.748 1947375.208 4475556.385 32856919.03 18151280.54 1534409.697 25009537.24 2837544.362 13239159.63 15515544.03 2586221.937 2465466.249 405231.2577 793206.1577 387296.9807 580645.016 474068.8353 2060370.661 1623835.825 1676671.9 1127611.951 2346321.006
Anofinic acid 11582574.48 10305191.78 15260737.21 15516223.05 17179843.45 15445889.06 11933580.69 11459530.42 19965130.66 18445025.02 19484019.66 17358438.6 9752720.056 8132263.252 19333694.61 17863861.38 10160163.78 10282379.11 11070156 10660956.44 10658014.38 9464466.973 8430085.09 6895681.472 14713980.49 16385141.95 13736875.43 13385422.07 17125170.66 14845496.55 26441830.8 21130459.17 19021511.92 17378276.97 31757020.62 28252043.3 14932696.78 11358430.62 32168123.2 30678481.93 154130.9223 109055.1587 53426.22414 135364.579 130624.4709 7224389.561 7138118.97 7862303.465 8093946.016 7892747.054
Gabexate 744470.5221 707408.1776 1448293.609 1485814.72 1037717.593 1080171.465 879986.4593 913505.9048 1815844.678 1293607.486 1584404.284 1351489.354 984015.9418 763049.3332 1388947.664 1352611.308 1711779.748 1810549.346 971086.7976 1073072.72 1406759.256 944546.4935 856141.5123 719227.5344 1805906.95 1604143.98 911703.3076 948448.7334 1950106.86 1552227.04 10132686.41 10974085.9 7407464.513 6799122.654 7848341.107 6473660.679 7898952.243 6645412.992 29319389.4 33847683.65 85748.95772 75561.87995 104547.1471 73087.42218 79716.74933 1250071.996 1220823.952 983938.0944 1003678.07 1098973.477
Ichthyotherol 3951361.447 3620509.802 5913966.801 5660906.74 4846938.131 3815950.283 3210999.162 3119978.236 9141422.6 7473420.965 5030051.559 5965777.818 2004943.33 1875942.276 8304176.762 7128657.713 10382176.34 9585263.606 4219351.316 4699890.826 2817830.634 2266053.645 6175242.285 6613297.482 6891002.781 8151255.088 3150248.138 5934940.164 7886274.872 4876123.791 29482409.23 27628226.94 26451785.36 23189809.25 19576228.96 17532230.96 16401359.44 17158386.77 21994887.03 20868149.51 255087.869 207528.5544 89249.9421 261536.6549 252841.1307 3860683.834 3759234.311 4550986.458 4577059.419 4655333.852
Glycyl-L-asparaginyl-D-leucine 549033.1803 382750.3595 697071.1008 484823.5683 254587.1721 350190.3354 366360.2768 679357.5144 858860.1714 1146522.709 1095585.713 787572.601 301712.0681 407539.0728 687330.3876 434038.4187 312739.7021 196670.1703 1264650.972 782885.8232 1071179.515 378533.8893 1029443.705 437249.4391 853666.6448 1270218.769 184605.7012 191619.2582 774674.1614 606131.1742 1553422.608 1813863.446 1064173.611 1601257.295 31439985.81 30788882.19 1748309.304 2233153.733 2050158.204 4246400.912 71093.52942 65156.90714 81683.38011 67393.31866 69866.58151 531887.3136 555140.8237 684249.8525 567284.2369 627330.1445
(Dimethylamino)acetaldehyde 10059879.82 9598537.712 9542788.007 14482179.54 5712923.477 4570589.324 10165961.2 9537517.024 7228238.707 5617936.667 2475836.272 2422015.844 2942802.439 3130729.637 3550814.328 4461372.015 1981718.228 1892081.218 3199855.606 3770459.552 11396244.08 12921842.17 10785749.22 8566451.294 7288945.102 7486778.751 28868911.88 30573456.2 10562503.59 9114958.287 6181422.013 5553942.079 5288137.559 5027670.421 7183325.454 6837327.868 5192110.58 6010594.315 7084951.948 7082085.861 3648286.385 90581.19273 4514490.612 3361667.636 3509064.935 1161476.726 1175786.139 1434825.209 1368492.242 1360445.903
FG7175000 11113822.51 11408473.54 13985279.26 14007727.83 11811530.26 11264615.66 13807609.44 14113188.64 14185691.11 14520069.92 15100380.91 12442682.38 13054699.34 12090292.16 10115532.82 8789679.643 15849131.55 16781726.25 10520305.06 11951793.3 15491746.89 11472846.13 12914693.21 11200862.9 15881622.28 15265558.42 12288005.44 12546944.3 13817275.37 12861562.08 12413993.02 20275276.83 29699590.27 27797750.52 12271427.6 11907335.16 29654728.64 17503651.34 16809930.2 13091860.61 148097.3195 90994.34386 264120.1832 27600.22744 155665.715 11912104.52 12169977.85 12695687.5 11539358.57 12178265.47
Pyrrole-2-carboxylic acid 7721581.557 6590853.74 13063922.26 13493430.19 17645707.31 20375013.18 16061732.47 15308984.16 13964118.13 11094863.05 14620260.62 12883591.4 18101907.44 16372150.68 10420830.12 9383494.765 5502142.076 5734406.221 12755778.51 11644423.59 18249311.81 15136899.38 7208048.237 5801348.116 12483472.46 12982988.9 15862516.51 14281385.65 21037968.05 20258515.11 26498465.22 17755183.68 30980399.99 28880138.07 28964088.65 27922208.46 25245595.78 23909889.41 16696584.83 16739829.93 96100.00123 396420.0697 123907.9508 88125.12345 581891.0067 9326955.236 7753920.349 10263361.17 10876589.03 12749115.38
2,4,6-Octatriyn-1-ol 1692952.528 1526663.588 3890136.527 3641299.711 2666317.646 2432536.524 2015754.413 1747039.279 2585246.161 2351373.264 2049898.75 1799469.134 1818343.933 1547623.476 2554941.877 2326251.061 9782359.057 9387584.286 1500202.842 1463004.664 2968712.188 2612598.003 3424412.261 2982843.867 4070692.724 3850166.08 3050561.265 2931659.636 7712764.627 6410284.108 29731526.62 25960720.66 18134252.68 17456778.93 24592911.38 24198261.02 24495877.11 21238711.19 18003104.92 15963108.25 47858.59113 50126.33023 44634.40223 42484.14889 49601.07187 3593283.753 3571012.862 3930652.922 3930120.909 3958100.125
cis,trans-4-hydroxymuconic semialdehyde 978603.337 1617804.145 532966.6542 870461.8192 702706.1793 14203913.18 7962854.614 9804282.453 1186862.099 9525977.732 10836264.75 13941709.31 1612968.278 1251861.173 291877.5767 1358414.437 273081.7227 10779104.46 938296.1495 229930.7398 1038282.521 1642334.176 25352110.96 33398759.08 1343133.776 1398245.212 487576.0532 175964.4069 1025840.248 6646747.722 719572.1337 687276.8352 1575764.02 1719385.21 688036.5921 651079.2037 997932.3212 1412397.399 652695.9266 629220.4876 1797974.871 2079654.609 1761720.669 1817998.369 40362.97682 490878.3156 878279.1944 2756315.246 2756315.246 473677.0624
2560 12085445.23 14755166.17 13898908.06 12389442.63 10538327.3 8541179.025 6785967.99 5867250.705 13290556.19 10587563.05 12148622.11 7918703.794 7061289.041 6286832.127 6337731.275 5878547.57 9946328.361 9769774.261 12491771.08 14237570.07 11661495.72 12768056.75 13147551.74 11818912.26 15470521.55 13431977.42 11601459.95 12039130.81 9511785.324 10643414.36 16813174.01 17117681.28 11745293.82 10329479.48 15340608.08 13128448.75 27821417.01 21813904.68 12853549.59 13763170.93 741227.871 635876.9663 367335.5642 620189.3713 479009.8175 8374697.804 8047725.92 8420847.551 9793663.01 9314301.163
NP-014287 2125393.681 1517083.99 1583001.284 1026269.1 3669449.924 3043109.244 1570240.055 1275384.612 2400774.047 1816323.412 657340.1112 586711.6171 903548.6208 748333.8562 738903.3369 755824.6282 817564.0907 623968.1221 342989.6214 498681.7245 1966956.956 1573108.722 2650289.695 2555870.409 3033797.166 3009207.377 4755508.172 3943023.276 949641.9735 601217.7027 5603587.836 4385249.651 574849.8537 592093.9229 5730709.746 4022766.795 12386373.7 10219526.66 30972980.59 23421418.52 374489.8797 218275.1431 425384.4111 162019.3891 140330.1137 4347663.797 4642713.973 4477705.363 4821998.979 3886940.11
Salicylic acid 12697570.35 10949176.09 15554883.08 11386753.26 12207263.51 10882011.68 13845842.26 9410423.447 19061932.18 18228035.94 10992000.28 11422087.78 10203656.57 9983137.073 20495856.1 19722642.18 12040283.29 15737261.89 2962918.819 8207021.847 10363952.77 10263406.71 12158640.02 11586597.95 16118586.23 17199493.23 12817805.78 11171438.09 17690175.26 11317229.95 29122267.6 26234358.92 24481057.58 20673113.48 27153684.94 26923143.04 23512704.24 22357777.58 26763304.19 24341854.42 35537.29848 144515.6707 249062.7856 191286.0799 196996.5966 10380165.49 7944233.707 4082887.335 6860799.314 9250327.176
PHENYLBUTYRIC ACID 4101290.351 3754189.623 8563209.801 9462843.143 9232212.555 8889772.516 8370886.184 8228409.446 5744619.584 6134976.878 3728572.772 4142786.25 8971276.443 7580383.216 7503444.992 6858432.634 2683316.844 2358691.357 4688647.819 4660484.155 9002283.939 6626427.957 6788662.224 6734781.319 7984887.616 7274245.423 9597674.342 9614970.928 5347173.975 5243553.387 25080833.38 10134305.28 17103877.43 17016438.08 30653393.19 28052678.43 9787095.467 11033892.5 15586403.32 11802653.77 853779.6899 781546.0434 911970.3826 833065.0775 894391.1339 5422026.764 5555423 5887202.13 5091597.909 5628034.786
Asarone 13634415.96 8324416.597 4568279.432 4617079.401 26524281.98 23996832.27 12264621.7 10968335.41 6565268.524 6955455.009 29133810.18 27584455.66 16356797.2 16498803.57 5464721.98 2432654.682 18269687.12 17797593.83 11733228.14 11062942.53 10102448.75 8016984.123 3550071.644 3086138.967 26067825.6 21414159.15 3514199.97 3789171.439 1404225.61 3907859.316 6966361.439 8017773.023 5895250.789 5162748.914 3018662.557 2852966.773 4737008.161 3809456.26 5796963.045 5610674.074 514646.5217 650709.5813 607943.3009 684634.9115 627929.9395 2868503.565 2836045.624 2638026.954 3308258.709 2699688.827
Glycylglutamine 1671939.936 1628352.458 5525139.588 4812176.541 2050606.244 2182618.77 2590262.65 2157993.027 6266825.349 3083758.097 1653948.543 872595.5061 2775923.967 1970340.024 4530321.532 4227204.346 2926335.669 2257637.575 3106554.645 2648436.031 2661228.66 1863230.176 1606861.019 1374235.549 4552598.777 4266359.464 1308973.966 1465991.903 4106940.519 3174996.916 21394684.97 20475749.25 13858700.19 12603839.48 10542791.87 9528579.411 28811937.81 22936549.77 30487758.15 31494636.54 152435.3045 129198.1005 153409.8675 139457.9071 127503.4371 1430827.012 1388333.838 1345092.462 1327397.627 1438670.606
NP-022531 1961005.666 2000779.699 6384005.935 6053611.012 9297053.065 7505090.923 1098400.551 974584.3926 10458259.28 9279727.751 12209652.18 10002434.4 4066799.539 3767929.049 13833212.34 12930647.76 1185714.572 1370787.908 8671468.141 7489660.148 593785.6118 406213.0536 3648388.355 3645863.3 7389191.334 6832800.272 3682459.002 3717344.983 12562738.93 11010298.42 28277716.15 27971308.4 585454.2689 596425.524 1442434.428 1428966.966 578140.4079 749162.4522 1694876.913 1272630.561 61384.02692 71005.1155 83471.89863 64126.79321 70152.2632 3101014.488 3093929.013 2989536.457 3110291.48 3012593.344
(4S)-4-{[2-O-(beta-L-Arabinofuranosyl)-beta-L-arabinofuranosyl]oxy}proline 24020704.31 23617199.82 19169568.59 20622825.42 29498255.74 26960099.77 13577418.89 14596981.45 15255411.5 13342545.56 17006485.39 16025783.95 16493440.6 14426052.04 20839880.23 18179751.98 9687751.963 7535121.342 13748280.22 11908575.01 12852482.63 11524026.27 21324850.52 19038906.92 10432019.06 10954313.57 21302679.78 21874703.76 14270566.19 13365360.03 8672778.377 8212078.992 13268454.33 11243236.92 13958223.16 11899101.15 13865948.35 17827538.36 24277585.11 17384502.18 40223.24809 33831.52055 51371.75988 34485.73274 37057.62796 7993407.706 7789561.722 8283009.032 8062032.499 8594160.704
Valpromide 2322422.208 2213260.308 2632883.846 2619602.735 1064944.021 920436.0922 1948377.079 1846555.145 1260336.81 1298315.593 1053655.312 931865.6069 1229186.339 1181963.819 1098892.392 1025037.156 987812.4161 1017220.612 1129304.963 1041997.503 2443246.891 1986106.65 943240.2344 853527.419 2244986.928 2394254.259 28606258.27 29031505 1064101.189 881342.8703 4284356.665 3727264.653 2590010.282 2443517.101 4480836.229 4502122.062 4291673.621 3830354.71 6392357.295 5820848.836 174618.2028 160124.4212 134577.5179 120598.1845 199556.7008 1518400.035 1481550.383 1465934.016 1609819.853 1541981.75
2-Deoxystreptidine 12022070.42 10130039.17 20930809.04 18463882.46 9711707.057 8113836.64 7985939.706 8826385.738 16757192.09 14227872.5 12336952.73 8062904.188 10653867.34 7279622.787 14052689.24 11247485.11 13225680.1 11314077.26 14650341.25 12419979 6648669.928 7990719.835 12700700.24 9574721.747 15305762.27 14104371.42 9838611.434 11288346.43 15363425.15 11710502.08 29473154.04 26026958.47 13089405.06 11667836.87 27068377.5 22319488.68 24645835.38 16578604.55 22880610.4 25635972.61 562768.5299 465390.6278 517850.5738 888201.0039 671979.2028 6150659.999 5572106.668 5592584.395 5948878.772 6766466.943
1721109 11851072.49 11207347.29 12906795.38 11312083.85 13053819.31 13423353.45 13439363.77 12347744.74 15768901.4 14144217.75 10080948.03 9208359.489 13424919.51 12878747 8822813.066 7639242.568 10846400.59 10034632.76 14028512.22 12701260.04 12458658.63 10833550.72 11327524.21 8789087.18 11022171.72 12759235.13 11804463.42 11144774.67 15173765.81 11870618.88 23913481.97 21738117.85 27545626.29 25719742.87 28315734.32 26096284.3 22890023.78 20522292.84 24137072.32 22864113.42 123800.6275 114933.4268 146990.2997 94841.30745 574229.1011 7575171.017 7767448.971 8053603.088 8068144.362 7691694.219
PEG n12 9208116.882 7707040.829 7975392.113 7626125.173 4543277.62 5604263.107 6203677.982 5719422.634 6844604.625 5742468.125 4444192.17 3629846.94 4804013.574 4937110.339 6269862.029 4980349.746 5770412.771 4811183.482 6987488.249 6869467.254 6491788.813 5354111.719 6200539.202 5781936.748 7446444.297 7986236.186 3558727.591 3837046.895 11986451.78 9509421.271 23456442.51 25126552.68 10572702.77 12151007.87 25633951.64 24751469.83 15092209.51 29608615.49 25377579.48 21075717.67 1767135.868 2027669.606 2050480.792 1804773.765 1755791.398 5893496.513 6000417.075 5848375.089 5952173.412 5640770.264
tyramine sulfate 9225847.895 9047159.304 11579152.07 11794270.5 10201043.52 9073691.509 11035402.01 11573989.53 14059870.7 10895703.75 11417090.48 9132772.293 12150958.03 9553946.897 10391562.07 9214153.251 10642730.92 10124322.27 12009616.08 11638140.08 11784286.53 9604501.763 8870968.723 6957392.941 10955130.89 9952796.852 6977379.568 7278289.555 14439578.24 12439713.28 24254516.19 22392062.5 13636700.95 13998030.77 22903763.38 23058664.54 23496507.58 21189031.98 27357231.82 30331134.7 163202.826 77217.68923 97608.28304 77162.49974 78441.87795 6581819.727 6266224.654 6485923.974 6805676.074 7069813.329
2-Phenylethyl D-glucopyranoside 10362217.19 3854214.316 6130313.634 3002698.774 3540758.59 5290064.541 5972204.139 9000272.694 4021564.791 2647881.985 4497006.644 4075968.225 6626664.192 4535628.547 6557149.459 5984542.43 5523966.196 5809232.217 4747693.054 6194111.465 6682010.306 4499352.325 2799616.072 7448494.176 5788970.398 6043074.547 2715554.342 2356383.722 4548995.679 3843929.014 19178148.51 14548249.55 13086699.55 10231320.52 18119612.7 16062775.83 13728006.4 12327683.5 31513602.22 21014907.09 1387009.139 718318.6044 770507.4351 1220914.485 1356045.066 3050631.308 3238329.834 3515237.465 3699943.834 3062326.256
Glycerol 5-hydroxydecanoate 2088038.72 1945951.178 7215320.707 6815690.298 5265261.095 4294622.524 2384984.393 1795866.546 4866126.882 4553420.315 5090681.433 4677258.571 5362576.697 4361997.784 1552404.979 1528957.117 5118035.371 4828445.333 3526988.966 3368883.201 4968229.903 3901382.228 2218754.628 1689879.324 9409277.149 8876851.635 3492910.065 3458578.672 10086359.67 7936707.234 28248214.19 24815347.26 23280673.96 23076000.72 23098940.84 22315437.16 11256908.32 9604507.649 12709454.58 9683288.267 520935.372 592930.2684 514496.6959 568450.0506 203328.9742 2614602.873 2631579.452 2596865.343 2701677.051 2561473.963
S-Benzyl-D-cysteine 4721174.823 4201054.547 7463388.824 7181403.598 3290287.363 3132356.802 4135455.277 3808171.484 7474620.525 6661866.119 3267928.997 2373018.502 4889521.777 4554351.716 6442167.803 5899225.437 6816564.213 6193184.033 2968339.607 5092429.387 5075174.726 4386507.388 5382437.68 4804708.482 7171810.268 6368346.898 2401191.658 1526730.278 10727975.85 9419862.568 18671372.03 18329760.05 8495470.275 7613916.276 24542052.3 25114226.57 25660282.46 21980306.71 31989803.3 29501879.33 75560.56058 85382.45377 199628.2373 54405.93003 45665.33909 3940338.228 4009997.239 4049674.95 3768866.47 3935204.773
2-Pyrrolidone 9558071.831 9881656.584 8831846.789 8674412.933 3812677.458 4409854.348 5866312.274 6588734.069 8437077.784 10693473.39 2652860.337 3479554.613 7076366.038 7828431.408 8995199.692 11203753.83 12460594.58 11199436.44 10553634.23 11850931.61 8504103.198 7960072.583 13712046.59 12832236.39 14292651.95 14526981.23 2932321.078 3287544.495 12325564.4 11080109.22 10093791.23 9322930.103 7763968.458 6735010.784 16556115.7 15451799.02 20081213.44 28953290.4 13706512.17 11042678.13 2320917.342 149677.7307 161874.7524 2048457.34 141015.6792 4690249.949 4952032.124 5938314.834 4977074.693 5387584.381
2-Keto-glutaramic acid 7681710.697 6542748.091 17944317.25 15742668.66 2893703.866 3984697.364 2729665.886 3824443.485 4608002.066 5045511.035 3702875.131 4863386.218 3346042.783 4071968.245 22239266.12 27914346.03 4856252.591 6102506.902 6993046.551 7328434.434 3297099.605 4107398.241 7535836.895 7973430.415 5350968.656 5930752.16 3024804.941 3331604.847 15251781.75 14522368.02 5995484.976 7472565.653 5689608.832 5580117.176 9454480.49 6196834.641 7121427.882 8450550.065 6377316.161 6869639.204 364714.545 360803.9234 415346.3234 354895.3907 733726.9132 6525729.002 6884499.227 7814735.113 6976840.939 7056283.091
NP-002855 4694975.501 5445664.601 3654357.359 8498496.15 7012991.18 8032938.54 21007592.97 4245590.152 7632434.134 5170075.749 3338157.274 4794105.724 6870072.007 6869410.07 4069562.23 6570217.139 7175634.677 19383489.77 7134111.51 7124476.463 5067409.651 2070676.76 6076097.904 2065810.01 25337193.04 23276393.81 7248966.758 12423634.89 9454535.544 9021625.672 9300399.316 6015654.806 5916390.04 4838143.56 6138254.911 3788938.205 4670814.366 4324518.966 6533341.423 5973476.785 3670516.084 1876645.999 3761846.549 2573486.574 4271691.679 8883944.034 8010679.547 10125402.07 8595797.578 11470192.83
H-DL-MET-DL-MET-OH 16473919.51 15828300.43 14132894.49 14525986.2 11004806.23 9760966.052 11059607.18 11303534.18 718777.4253 12167601.01 8898403.06 8433279.642 10621960.32 7977417.236 9069770.702 7304633.384 8698138.552 6993214.952 585860.7024 8402843.417 16915045.32 14009475.65 12489146.98 11818599.66 27309063.44 25783115.51 7386031.442 6999555.423 6406719.426 4810356.246 471639.7664 406449.1021 334156.6103 398346.6133 483505.7685 1115166.173 418727.388 350894.2931 498373.6128 587589.0453 192429.0052 182445.9574 179810.4349 28383.26366 28625.50169 5413884.941 5239487.668 5318163.069 4930964.705 5676058.731
(3E,5E)-3,5-Octadien-1-ol 3302434.868 14168197.85 4190400.476 18669085.96 27511349.6 16410231.27 12914313.42 19106738.92 3898539.631 5477800.243 29910691.9 2739030.997 16531781.54 14069746.44 10921494.61 12810157.8 1890650.8 4212185.218 11367385.45 6134375.73 20245366.14 17627917.24 16408274.87 17157568.7 5171295.097 21049471.91 4136421 9204085.438 4442097.301 8029088.796 16152766.9 5360085.518 8555191.914 6779608.946 3890281.03 5285408.862 9047260.225 5907173.113 3053500.664 5690298.587 3143128.008 6166226.181 3139038.235 3395234.223 3332552.038 18579252.5 18902772.53 20509493.32 21074016.01 20200190.1
N-(3-Hydroxyhexanoyl)glycine 9460033.873 8717134.869 14194845.84 14659670.05 7002879.631 6950605.625 12560396.05 6554992.443 10512261.02 9010439.53 11873883.88 11806177.09 13594107.68 12410592.02 16417525.84 13295804.74 12110861.45 8634998.793 9053025.226 7087891.975 12394440.57 10420782.5 10694080.3 7528243.973 10698654.12 11174825.78 8059710.341 8049182.375 15405928.14 12770074.88 14951198.19 16056325.09 16938230.01 16130053.26 15039494.33 14796286.68 24615092.08 23874547.75 21097490.74 19574781.22 135865.8736 62569.01865 160072.2459 135635.1724 130461.7575 9102680.488 8406147.351 7789802.489 4733174.85 8336240.402
MFCD02728197 6034822.999 5685618.045 7717724.953 8229143.366 10202011.68 5474846.44 7805439.461 6755806.5 11143992.31 8601289.961 7672709.776 4970370.954 8078093.453 7019318.479 7844463.4 6593432.829 7501672.694 8544763.595 6066590.336 5033109.794 7277438.987 9245522.093 6601340.944 6106092.395 9808809.46 9756703.391 6507001.139 6739413.728 7734334.358 6867211.333 23969723.9 22009895.68 16808406.32 16237233.41 26389846.3 25139111.62 19475768.51 17071175.98 19383629.97 17806168.96 36513.53338 43549.90263 39446.49478 38197.63779 36873.7543 4183265.24 4298836.075 4477797.705 4756040.937 4297606.805
Guaiacol 9850557.963 10139973.74 12687951.73 10719085.26 13875771.25 12999299.55 12260274.18 12860112.29 15588094.98 15149382.88 9558366.603 9345901.404 10949218.75 10896356.52 7072688.888 7605009.575 13323699.2 13348370.48 13638892.53 13316568.63 11011562.81 8566141.6 12499931.2 11481979.12 11706372.45 12897066.77 11194372.21 11776752.93 14402090.5 12955074.9 27099916.16 26815687.98 26161336.89 25353474.99 26072119.23 25549999.59 21603631.26 21150218.61 21348191.6 20012771.96 1731640.311 1551118.438 1707039.762 1643388.741 1636404.423 8500953.983 9607645.565 11115554.77 9949151.807 8806615.547
4-{[3-(Hydroxymethyl)phenyl]amino}-N-(isopropylcarbamoyl)-3-pyridinesulfonamide 4395870.53 4101165.901 8363277.064 7918383.299 4142247.614 4008000.34 5571804.525 5330839.012 8735869.677 6950941.022 6030600.579 4843117.864 5998821.745 5690103.406 6565287.882 5865653.038 5539475.912 4864594.619 7041302.176 5332316.352 7147642.063 5876949.567 5049485.408 3597724.472 10061080.24 8313867.105 3686627.605 3773178.57 7694214.18 5333067.886 23172895.92 20887418.9 17299940.12 15232936.57 20586569.17 23177041.4 14146174.04 19705193.72 27626286.83 26101614.34 64532.59078 68207.46317 74798.88071 63375.96803 66617.88853 3956323.932 3915670.699 3845363.155 4171202.222 3925401.372
Pheneturide 3229927.868 2852188.98 4185979.956 4128937.074 3050368.435 3504206.104 4448771.837 4121542.981 5097854.692 5835165.661 2292388.079 2717267.679 3652387.127 4321641.759 3827631.222 2971655.098 3545100.668 2540261.534 3369832.532 3928587.587 5290097.277 4713153.465 4446670.242 3794823.488 6528948.657 6868627.29 2889389.809 3192495.745 6680257.769 5661177.289 13103059.36 14860126.22 13495816.66 14585370.63 14981834.9 14016223.4 17876631.93 17486828.56 27265449.58 23006509.97 77239.75742 84884.53618 89793.8626 81601.47927 80207.23984 3191863.003 3140358.801 3547799.62 3325006.869 3654929.913
JUVENILE HORMONE II 1158964.746 1046965.493 2214393.689 2095152.188 2628623.105 2309204.364 869473.4439 736957.6291 1983613.726 1997669.36 4902316.019 4367556.556 1160378.614 988990.7957 2008379.683 1736495.058 5691706.919 5197842.472 2314465.009 2126518.199 1135722.62 815660.054 1321186.785 1327343.376 2609232.423 2721639.985 1593800.054 1537540.349 3713827.242 3044781.159 26667546.82 26164278.04 7992064.319 7696283.464 5655636.826 5346794.106 6807793.843 5575487.447 5163353.402 4869894.741 87282.79418 100106.8879 123570.58 93283.54408 94144.69325 1910491.406 1888071.844 1913677.418 2068117.188 1941314.474
(2S)-3-Phenyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)propanoic acid (non-preferred name) 137406.6554 136790.2791 272237.9958 610478.9771 2373048.711 116010.8497 2475849.15 2168696.436 3987917.42 248555.9069 137447.8763 329328.8358 259219.031 256416.1721 2452096.135 166885.4673 131709.2281 142776.2914 3237262.961 197876.8704 624587.9387 209042.606 133986.409 96646.48805 570802.1882 358107.2928 115432.9112 111765.8965 557915.6181 2519383.682 13004092.58 11907965.97 10909879.3 9376612.744 4094778.605 6240482.639 27469335.84 27047775.18 7349984.994 7736916.737 33286.95897 34832.83866 38015.90638 33514.62941 34591.62656 2975054.078 3188679.904 3047893.635 2566529.762 2626320.676
N-[(3E)-3-Nonenoyl]glycine 3043780.734 2956457.387 1989527.712 679050.1045 6852963.08 6112849.034 2131151.092 5254352.989 3415740.975 2562438.967 9741851.127 8995998.249 4574388.68 4039560.609 983201.5384 911739.2186 6179888.214 7117475.013 8269796.616 4782094.673 2128068.852 1600972.011 394236.2811 372314.2956 11768532.48 11127582.7 1112455.913 7186866.911 981115.1231 976847.074 20559272.44 20482193.38 6911673.862 9935966.03 2312109.876 2465659.873 28383872.11 25261671.59 13148649.17 5538553.4 118370.5978 171233.6752 120498.0508 130149.8195 119140.4097 3260880.617 3373712.066 3480431.884 3292900.264 3253339.056
Na-{[(2R)-1-(4-morpholinylcarbonyl)-2-piperazinyl]carbonyl}-D-tryptophanamide 2288365.527 2400152.634 3170451.668 2587985.062 1157278.034 847277.662 2090001.941 1949209.015 1992608.717 1893479.888 2754822.421 2496322.89 1165796.341 1934020.813 1922280.739 1695173.148 2794746.994 2629226.797 2273141.273 1650493.615 2933232.078 2020112.213 1715789.565 1258241.497 2761519.36 2662934.343 1108209.601 1102878.388 3847145.06 5851592.123 10624798.83 5392178.752 7123159.496 5818517.891 30994917.43 32373795.97 9865565.959 7283519.77 5633375.063 15212876.29 1323576.29 1256147.132 1343373.495 1146402.552 1231222.831 3380085.799 3022074.34 3485378.227 2901969.867 4119994.61
Catechin 632671.8275 612752.0444 879265.0521 984546.4389 21261412.8 20328770 582787.2412 724312.2641 1610159.038 1433965.972 20045563.33 17833925.09 804302.7627 732430.437 1033454.068 792380.2409 1235595.852 944033.4534 1052648.415 696195.0468 1260268.476 916777.701 740886.86 612993.1291 581438.6798 608464.1747 2982065.047 2966285.165 1727999.858 1580041.796 22618566.9 9204221.586 3459120.876 3141588.137 28410165.66 26819704.84 3514606.05 16159208.61 18093609.44 18174870.66 219377.8404 177365.4795 232948.9059 199792.8989 211680.8898 842463.9366 809103.342 723696.1375 726498.4767 804648.5556
4-Hydroxyprolyllysine 3899266.143 2607377.442 1773312.093 1745847.638 485558.8556 985385.3817 598543.3748 11509718.32 1436367.23 2265351.526 1605725.646 2208865.105 1867632.687 3708904.652 3279095.662 1559808.685 571607.5797 2484900.531 1779238.095 1648951.159 1625022.226 2823543.892 14425171.74 16592545.64 2654748.454 1141320.448 787985.193 389077.0585 918378.733 336569.3016 15113548.12 15712132.77 5692386.628 7489737.907 18467983.66 919394.3897 16190203.28 4149360.796 22308498.85 22571714.34 72220.144 105143.3124 73096.9225 90034.95885 77979.13048 4162361.296 5209758.427 4699222.413 3845282.626 2118102.854
N-Acetyl-5-aminosalicylic acid 10171266.92 9219905.989 20182678.22 18235742.27 10804939.5 9326701.444 12033630.93 10706320.4 15877448.56 13786179.33 7034141.68 6947619.292 10863196.93 10060795.88 12425854.4 10473157.89 9444692.343 8595423.749 12836139.13 11162805.8 13141724.81 10983726.96 11422094.99 10087061.31 17808231.21 16777098.55 8051989.23 7645963.196 15728005.76 13555769.38 18548496.46 17944885.3 20368541.75 21595006.15 21869169.47 23903654.62 28093020.98 22367010.67 17552754.76 18921991.28 27025.14451 27535.20596 32241.65995 24768.83916 26057.43161 7432712.651 7200349.848 7260141.458 7236144.373 7718454.385
pretyrosine 8333699.747 7085023.36 13970752.61 10268959.4 8004068.046 8059572.139 10454021.74 9080740.698 10198708.08 9985521.736 6452807.59 7730510.766 8551971.608 8261156.917 11360043.34 11736907.73 14057113.71 13270123.25 8361857.996 8829721.145 8268378.297 7595289.008 10092375.02 9293888.146 9288383.333 9473816.838 5724218.411 8711799.94 9975011.909 9618233.991 24962396.42 22632356.63 10948996.57 16746740.76 15126306.4 3611697.224 28447108.7 28917750.07 20760267.82 17968730.66 95186.20186 84052.95839 168387.0742 88467.94708 93573.16359 9660801.374 10425661.04 10408647.86 9528468.188 8974104.391
[4-Hydroxy-3-(sulfooxy)phenyl]acetic acid 14401661.75 13813231.72 17644225.47 16085167.2 18338310.74 19979093.12 20440802.27 17724379.18 2844336.88 19775991.79 17626869.43 12229305.23 21223726.96 19522019.43 13774478.21 12879321.46 10870878.57 10886353.92 19931778.98 22190980.77 20547865.73 19922958.53 15495054.64 15874377.98 24811372.24 22889682.85 10526595.8 11494852.48 17513385.24 15639456.45 4480710.535 3168064.71 11231406.4 12442916.11 3240240.559 6291352.774 5037849.358 2788215.196 2730981.124 6099562.001 589883.7121 156332.2331 212493.3702 484014.2865 631108.9235 9823468.89 8890564.867 10959216.49 10810776.44 12430415.31
N-Phenylacetylglutamic acid 9137262.023 8447425.811 14742825.95 14208616.88 8572123.23 7437340.051 12554278.98 11608472.18 12662661.81 10770637.45 7633774.097 7212759.76 12036585.42 11392866.97 16504947.2 15137871.78 6388672.042 6945058.531 11364364.94 10795134.4 13707784.89 11589939.87 9726592.446 8933095.504 11973197.64 10766844.96 8163826.317 8093439.029 12952940.22 10459139.89 20452082.32 20136189.82 19782909.67 18546488 27427817.4 26147633.33 22225458.05 21564262.43 25846301.32 24559029.97 31917.76447 33088.26186 37163.5804 30077.96283 28572.69471 7001197.756 6894096.632 7344402.442 7359646.76 7508927.252
Piperonylonitrile 512903.8414 275828.1556 606343.7104 567547.895 842271.8464 855363.6053 1096320.817 259145.8734 518531.816 500954.0951 703776.9076 637090.0836 1853293.404 1427456.36 1217608.857 1365917.586 607063.2708 546294.8774 1714470.2 1536262.394 1162373.515 1006618.973 382777.6458 339855.139 1047542.974 938910.3524 1257745.274 1512179.143 644612.1675 466341.1638 21220168.4 19636726.11 9528014.295 10474354.43 20591211.3 17737594.65 12228278.43 11008305.57 29542154.83 25007312.58 48170.16706 527213.3717 1517618.215 495569.9618 748120.3532 3181429.189 3161852.934 3021057.434 3014741.812 3094541.862
2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl]prop-2-enoic acid 9751754.056 8930148.111 12451706.01 11810307.39 10278972.02 9681559.097 10717725.17 10464703.04 11083341.73 11141176.33 9486799.393 8724779.157 9903529.886 9631152.433 9964721.477 9670541.653 10069385.49 9779925.418 12965553.03 13423678.97 10748346.07 10224750.85 9641987.968 8736571.505 10857306.11 10873523.28 7869110.789 7210579.993 13186815.39 11224730.76 21502714.79 18711625.35 27595155.96 25532247.42 23743617.8 23118520.43 24070264.24 19782836.34 24107229.79 23955915.48 36844.00355 140414.3289 91324.47912 67905.64298 69812.38498 8024456.159 7774525.158 8223006.708 7609563.241 8681832.615
N-(4-Aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)-2-oxiranecarboxamide 2727643.109 2499206.615 4761207.391 4146318.427 4338636.725 4017433.95 3393686.211 3257333.131 3900987.961 3410560.642 3554310.094 3155285.057 5366268.648 5193976.62 2613852.437 2374618.997 3615814.957 3276381.324 3581898.602 3430183 4446330.017 3964602.48 2355177.205 2262896.851 4845275.693 4884167.484 2688384.36 2743093.153 6382493.674 5136265.081 25502838.1 25483609.36 15064909.81 14170755.43 27308542.23 25977885.09 11958137.64 11392656.59 13488384.91 11778091.31 29209.29065 32001.75719 34535.97431 29856.23397 28419.61417 2745914.284 2860735.746 3041173.164 2923364.773 2797445.142
Cys-pro 234410.0369 192167.2205 386780.7968 441321.5881 285248.6561 222839.062 182494.3313 457469.9276 448470.1966 418401.1094 293754.0991 260246.7313 375318.6549 349843.8025 858168.872 892623.8664 228729.5325 224962.7099 431646.1888 343781.0959 397038.3688 258122.6354 194528.822 206577.6123 398503.4427 204360 263008.0492 272452.6032 349051.9853 246774.3689 1103369.045 1437699.111 1022074.022 1091126.313 987092.4457 1225484.32 566031.1837 934755.3555 2760935.393 2096574.793 51012.86354 28491.01745 56194.43009 31399.28328 52472.29606 20551056.51 19799709.7 19908802.18 20034359.34 21324678.16
4-Butylresorcinol 4119621.656 3721321.398 4504755.471 4454218.808 1989469.133 1378497.381 2575893.301 1780618.375 4497927.708 2769931.644 5583867.462 6806846.286 3316904.421 3320051.828 2602149.577 2848434.036 7617139.607 7068130.116 2433611.256 2162009.656 2922663.243 2851805.686 4671593.709 5696560.44 6235715.905 5590275.995 6069138.792 2096617.414 6042265.997 3797660.088 14512546.62 15178443.92 9257569.343 7498697.612 12755631.28 12217438.51 5031489.106 10175609.82 20849397.08 27406532.56 1496057.893 409197.0959 1244651.425 444482.9031 1251076.214 2640929.144 2449750.789 2488995.085 2496712.85 2866722.633
MA4000000 7221374.68 5576785.279 11329340.45 12104004.95 2647487.339 7125410.193 5573488.949 4672871.67 7377490.518 6818579.204 8090581.822 5794592.967 4354330.286 6477362.451 11023335.38 9271283.487 7012127.521 6236567.257 10828180.27 8081434.278 10734181.76 6461148.639 4871568.932 7432134.874 11163886.1 11747455.31 6172722.414 5456654.668 12736224.18 10611098.94 12979310.03 21213824.27 2163783.679 2266138.061 6033290.291 9009556.059 8306320.622 15378500.27 24195490.08 25552739.87 2345615.763 1675388.765 2406676.212 1955431.205 2175562.285 9186642.392 9429690.767 3222923.359 12838024.59 10051125.78
1′-Acetoxyeugenol acetate 4735856.537 4518992.735 6466177.75 7887512.754 6401360.135 5241768.911 5009606.484 4939161.999 5729101.594 6953290.536 5037599.257 6146390.293 5043907.403 5005695.188 5724252.104 5125861.533 6782903.403 6770085.246 6442086.861 5762111.207 6079307.881 5071787.313 5457849.398 4872940.96 9099169.339 9150575.313 5071485.697 5348443.943 9462904.166 8009370.152 25470970.15 25128505.91 26498976.55 25714657.65 21458586.91 20853803.32 21122208.77 18640197.19 11636266.78 16238939.4 266614.6548 100885.4613 150951.1817 224718.1915 166492.9799 4896017.179 4815245.17 4854011.554 4788332.437 5014883.32
N-Acetyl-Trp-OH 9589346.774 8913098.099 8023669.471 6729731.681 3247963.596 2812489.171 6418448.999 6375262.329 9032909.337 8235719.624 4966527.545 6649317.512 6791049.382 6243051.505 6630269.193 6029869.849 7185179.987 7330441.996 8818794.127 8363817.579 7754092.535 6373092.704 7824972.809 6359116.244 9801428.419 9801402.216 2319823.093 1912190.29 6438141.355 5593018.906 9654997.581 9204128.734 4849060.7 4701865.954 13733278.21 13531520.91 20686339.96 18638473.42 24811958.86 23425040.93 73487.42254 125815.3856 149645.4225 34027.8873 140902.7003 4604621.424 4710339.271 5272179.142 4864667.292 5106163.202
L-Cladinpyranose 5091197.048 5897994.209 7333617.17 6528415.598 5714830.942 4940242.511 4735719.765 5414315.595 7760498.296 8101595.175 5945781.535 4113669.718 4687007.552 3952201.779 7165748.511 4270797.973 6573095.325 5830854.24 4400900.292 3988498.239 5191199.539 5167568.65 7245841.689 5879251.388 8467714.005 8156667.273 5569537.628 6465560.911 9046715.731 8207358.163 25319545.26 17995827.31 15714286.82 13487527.33 13685740.37 20170261.76 18603763.86 13488099.98 13026522.69 11814866.31 557860.8775 281410.1848 584860.8888 262204.3174 633877.7355 3654265.571 2899352.301 3384563.508 5249633.722 4628549.236
(2S)-4-Methyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)pentanoic acid (non-preferred name) 9105804.934 8866214.409 6719948.607 5847458.829 5767632.598 5473318.53 6829285.457 5755278.88 8576367.14 7641888.279 23527357.11 19033173.65 7574817.957 6461363.463 5813345.798 4608378.696 8545085.851 7614083.745 6945216.442 6947998.522 7279200.923 6856964.534 10238489.52 8597377.684 9295107.681 9769507.594 3733945.328 3387084.658 6623872.638 6088337.008 25714313.75 24268757.46 11146406.96 10902262.89 25295141.91 24674110.04 18918103.07 16232258.78 23956112.65 18074092.6 136595.919 157637.3306 152495.9283 147620.4547 141990.7617 3976617.775 3849038.902 3728657.465 5391020.314 4056051.604
QLH 498447.0298 431128.3362 513147.9646 496673.175 2232195.083 1769320.576 1697543.337 706320.1369 677009.2989 687857.8558 370251.4099 3487157.101 1101046.211 781005.7703 1140921.793 1981747.76 338443.0229 675121.5496 2978858.84 3008274.231 457935.6573 604360.1296 1433906.029 962390.359 698985.3572 858210.4946 384936.3145 360179.5669 528537.0445 443620.5501 2703364.736 2522302.727 4242803.736 4872610.792 9935034.11 10713891.44 8522267.077 8761011.973 32919878.35 35964554.94 57755.74108 37176.92454 77630.88265 40764.35882 48914.56511 1628521.962 1834830.288 1637964.618 1033176.994 1521376.732
p-Hydroxybenzalacetone 3552063.656 2504699.301 10604301.46 8444766.076 1921940.828 1960591.157 3460685.943 3388993.156 5759468.731 5452552.018 1765189.306 1594710.21 4478425.839 3450001.622 9023491.439 8004806.491 2369117.956 2505640.318 3434661.505 3569787.919 4165223.65 3975654.777 2567964.508 2054635.858 5235655.051 4974095.919 1802522.047 1787586.233 17075740.45 13483515.28 25101265.39 22610816.33 7171672.32 7657697.64 12474110.19 13609894.29 9803799.111 9513954.477 14789635.83 14424786.38 213079.6193 206212.0376 245376.7112 221392.4845 207075.85 2779689.028 2720089.306 2712522.538 3026099.2 2810696.767
2-[5-(2-hydroxypropyl)oxolan-2-yl]propanoic acid 6053390.155 5430465.767 10441274.72 9889081.048 6441354.59 5941877.643 7590017.328 8236429.864 11255521.65 9021687.868 5245704.526 5434358.099 6577083.253 6783545.673 10677782.85 6811678.227 6029486.223 5739470.542 8078270.005 8570584.104 8547137.85 8164213.552 6988275.265 6901316.266 13636056.07 10340280.63 4564627.971 4902321.793 11262995.53 8170405.702 25785114.82 13634936.68 16935447.72 16153407.49 24225240.82 21148876.85 16372531.22 18271143.98 18826981.18 18629446.51 143409.8959 482073.1417 272556.0917 131304.5125 258498.9289 3666732.049 3977828.626 4975265.275 4355318.371 4394043.225
(E)-2-Decene-4,6,8-triyn-1-ol 9870036.796 8781416.302 8678131.761 8068904.615 5722109.38 5022808.692 6102987.097 5305785.996 7556985.498 6608846.959 8116778.101 7319781.178 7506449.156 6834687.67 5926215.688 4927473.088 4759212.537 4603439.147 9724679.039 8694553.113 8609820.85 7022970.859 6171302.725 5050677.064 11348872.83 10073047.09 15696939.47 16180213.81 4051591.815 3172014.758 14298438.26 12309703.02 12429253.96 11814828.24 17639031.85 17886273.59 13850843.91 12566137.29 18666341.2 16001480.37 60352.39086 51987.38676 84630.77316 50058.02194 50244.59943 19206912.71 20126822.7 18643477.49 17131951.14 18115709.89
N5-(4-chlorobenzoyl)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-5-carboxamide 619186.5508 3262375.496 1057203.764 5832480.538 862158.4415 3622481.863 824934.3522 2996824.972 438929.9511 3483274.042 1041596.494 3117547.207 1115750.206 4108729.99 867415.5914 3465315.697 772593.8597 4650194.894 515782.3577 3610472.109 1722689.986 3616199.099 1225569.245 3727940.829 1226470.158 3883683.041 2081947.245 3187617.758 971335.6205 3622568.155 1291449.397 3571231.181 1111382.419 4075318.969 571636.1305 2342365.097 583775.6587 3073816.902 633005.7978 3172933.111 4348284.639 3884208.329 3998374.793 3878843.961 4345562.905 21430200.85 21680050.18 24395238.11 23588815.32 24307922.73
Clavamycin E 9451196.149 10677089.96 13866885.23 11969184.96 8034375.885 8617518.02 8211035.636 7475273.853 10764578.19 17408865.34 13963034.32 11513443.2 9121596.101 7426080.985 11607741.66 15394757.81 12276572.26 8801603.397 13778208.64 14236389.36 6039455.484 9655497.472 949889.505 7221186.782 11374177.29 10891819.37 7036981.513 4881574.521 13684797.11 17265453.08 25379541.27 20045149.64 22522353.91 22574162.85 8543706.631 9363561.364 15912500 7397428.738 11556313.87 10073428.4 87717.26441 93667.17148 98790.1719 92189.58237 91830.39083 6647617.694 7142511.124 8785156.679 7116155.353 7818427.737
1-(4-Amino-4-carboxybutanoyl)-2-piperidinecarboxylic acid 2934654.91 3095530.396 3837515.097 3508494.93 4622347.459 4624862.201 4212372.517 3453139.15 8174416.397 8362175.714 6359586.243 6719477.305 3761716.13 3080231.767 7217597.377 6166398.034 7834545.402 8214861.218 5168287.385 3221321.089 3287261.902 3185330.453 5044342.391 3688321.327 8075814.255 9003832.909 3212500.974 3388797.119 4340291.095 3161686.598 17094391.49 18766868.81 23996671.12 23836159.55 17585127.06 18423939.1 14756791.53 21319279.65 16681717.8 14152190.24 787174.6835 529909.9316 599878.067 488603.8656 402220.7023 2700497.256 2776382.839 2586598.935 2466877.075 2336037.847
L-Histidine 2790637.214 2117807.054 5134535.345 2799963.131 2285637.466 1707971.158 5469365.525 1853962.687 3022123.831 1635833.64 2452510.734 1481747.127 4125814.315 2101457.62 4881680.365 2291192.002 3169511.052 1549154.068 3515505.222 1375763.145 4771318.87 1568306.695 5058283.479 2276583.809 3975149.82 2908532.399 2940255.16 2955346.936 6135258.442 3033116.985 18643380.29 17650663.04 15730470.58 8845900.427 24929310.31 20612401.83 24089571.53 15575997.39 18239041.99 8696980.606 1033085.983 1184879.815 900539.1215 722428.5922 816499.1797 23564827.57 24004819.96 14134080.97 16591796.34 13062113.29
(2E)-2-Heptenoic acid 7194833.549 7088785.887 7469721.354 7018428.415 25165902.89 24103127.72 17355217.65 15184649.47 6029949.774 6559283.235 23218813.31 21021506.25 20122813.62 18791698.91 7048676.114 7072664.801 10277273.66 9170251.195 5833265.823 6236798.882 11624054.94 11242202.91 3458646.472 4396905.109 10385313.41 12922557.25 10367661 12298345.24 5355976.767 4912934.273 6835448.99 7181304.373 7036943.135 6321838.44 12790291.16 13558833.83 7654553.35 6329674.334 12272464.38 9931065.692 813313.0752 743629.7464 895730.18 856601.5716 913261.1547 6115532.654 6007222.458 6743683.766 7109138.034 6858468.928
NP-020014 4291190.435 4120078.837 8454574.255 8015561.787 4832608.93 3640537.275 1764713.831 1715943.509 5238808.451 4246203.055 5115948.303 3667086.233 2193961.998 1950918.936 7340335.449 7047926.174 2450541.922 2701679.887 3636065.454 3856278.699 2749121.703 2077454.442 2765743.063 2395925.296 7508707.913 7105604.641 3154859.865 3338633.307 12841349.79 11129548.13 23743597.8 20884104.15 5390032.751 5754236.131 15035967.14 13224174.19 2914845.026 2544440.429 13416434.6 11721426.03 94814.33992 49740.95655 133917.4719 97855.82107 42002.5983 3420007.977 3124787.032 3794990.089 4429474.388 4051786.054
Bicyclomycin 11639678.6 14921378.23 527681.8867 12204602.34 12314000.14 12865777.95 14007579.53 13890270.24 14644845.09 15279090.46 8399810.496 11032800.9 570859.2216 8357857.967 17569639.15 15073079.3 16190164.41 14835677.16 18590027.14 17805072.12 10157609.86 8846125.236 20471865.66 16743993.35 13085777.97 13362942.42 10655370.67 11545573.23 11630374.59 12776448.64 1434779.607 1368618.241 1420602.42 1746690.268 1899308.793 2778245.557 1370190.75 1879489.291 1461734.424 1412550.271 68802.83092 65380.55946 80537.56468 67120.35471 69365.92841 12223656.13 12018776.73 12185127.13 24839821.28 11831397.96
Arg-pro 11414386.77 12504700.74 10219620.17 9276074.238 13773264.31 16707605.92 15753516.89 14796185.52 12007318.03 10841458.43 9485322.022 8723466.544 13446607.35 12873464.95 10532317.35 10161898.34 11407025.59 11925017.22 11058834.45 10019704.65 12896676.31 13811403.8 5318687.808 10745770.61 14448247.24 14525048.29 13082347.28 12617352.25 8367818.013 6536221.609 19927735.81 13810451.58 7195946.682 5819920.507 14342403.13 16011494.49 7455423.132 6170093.133 24472272.95 20961816.54 86042.2212 94300.73077 93828.92716 87866.13675 87682.96198 6182357.663 5998527.959 5845573.285 5593203.26 6204347.517
4beta-Phorbol 5539995.627 4084866.88 6418924.692 7975716.808 7027397.539 3515758.175 5009399.124 4023642.32 6587817.211 3451889.637 7013074.107 6250345.151 5529819.585 5744450.761 6340713.259 5605297.097 4414460.465 4274258.416 3807186.95 3661519.844 4192909.204 3564152.13 3023978.219 8562803.284 4022392.952 4523653.889 4425721.931 3173539.083 22607546.73 8623759.409 23147804.08 18289063.38 22819651.32 18080017.78 25144911.7 24066999.88 18510214.41 16247387.95 11387264.86 13709318.39 1265019.8 177834.4618 1274024.804 1192432.791 1169777.765 3099850.474 2696046.396 2429238.21 5406479.366 3165428.081
2-oxo-8-methylthiooctanoic acid 4103733.663 3551692.259 5865183.261 5716888.419 7062672.595 6567902.725 2693006.559 2749270.748 8939815.084 7954950.172 5835523.937 5919908.647 4103167.789 3761088.692 4249257.536 3639731.016 1985921.507 1747135.772 6981163.812 6057018.965 3634723 3001791.787 4389402.836 4014614.938 11152739.39 10363395.77 4865394.35 4951535.859 8546325.925 7105158.662 24754805.68 22952306.22 19931718.37 18631773.85 5595602.754 5151232.067 1769100.217 1838965.275 19578926.58 18019690.04 29113.867 35537.74504 33209.60401 31317.02253 29334.90074 2539102.013 2694608.26 2912352.871 2780187.186 2604297.117
N-Acetylleucylleucine 2488668.335 2274295.047 4050945.108 4216729.502 6797464.691 5942207.469 3509098.22 3137425.193 3470534.268 3399484.06 4220008.244 3936574.988 4316071.849 3726229.371 2861018.425 2688898.771 2470915.759 3775430.9 2881694.056 3281735.847 1357701.515 3193137.359 2810220.048 2398986.031 3812699.018 4127765.786 3841348.686 3480296.121 4981336.204 4753135.22 23691790.73 22515253.93 13395248.09 13542247.16 24183495.29 17781147.28 25810525.29 23482665.35 19597342.62 17932364.08 32575.02578 31038.17739 39677.82332 29831.76901 31566.11982 2966932.608 3138194.624 3008213.636 3100143.064 2685914.563
6-(3Z)-3-Hexen-1-yltetrahydro-2H-Pyran-2-one 3382039.589 422588.42 7695880.817 7813621.684 14755265.98 13032606 9379298.384 8759550.328 1036436.271 462216.223 861991.9896 6534345.844 11767721.42 10271500.02 9458778.182 8990126.544 982264.4323 626323.7982 699209.513 887514.454 9278554.932 7921615.042 3897755.749 6133816.164 5951348.134 881656.0351 120371.4031 962637.1654 4980664.98 639380.816 6546530.286 6350291.597 11755288.3 11703169.92 23618483.75 21943390.21 5980066.94 5116419.833 12141223.01 10729245.97 962787.5245 1499702.749 916469.3162 791742.3599 921716.2978 3554196.383 3489064.151 3943126.102 3782410.281 4118242.646
Fructoselysine 1725480.269 1160130.262 4480884.297 2855704.617 2763867.264 1196008.414 3887851.79 1919548.428 2723803.931 1223969.177 1772122.613 750882.8553 3905641.916 1479661.054 2753966.701 1241907.862 3079167.951 1558370.757 2411458.373 1146821.26 5839839.779 2608524.039 2310437.334 1159982.588 1165345.9 858454.8564 1931833.985 2245313.826 5408492.885 2309449.4 22400843.03 14127703.95 1561263.692 1615326.815 25004938.63 19907185.41 11670048.96 6025413.215 11739749.18 6099258.029 361117.818 276541.072 375680.1693 327006.101 346480.1136 2654053.332 2525068.933 6078511.811 2612644.308 6190020.343
Dihydrothymine 12327623.72 12410047.13 20805949.33 18304318.73 10854839.44 9840768.472 8470451.813 8350434.649 12595615.23 12068312.96 16572884.28 17002415.44 8553584.103 8373422.147 22388842.93 23807488.1 16248301.2 16182116.35 10329703.91 10175395.66 10263113.15 9958993.018 13061690.94 12387205.37 13355658.42 14234309.03 7320137.808 7090268.147 17190758.26 16667032.17 17520316.93 16267563.57 10695632.8 10239145.21 8201787.815 9711580.684 16723621.62 12966368.97 10038330.92 8723395.99 865230.307 74636.77161 1063578.98 850514.2129 77014.64052 11020940.48 10107671.97 11402190.9 10700757.61 13025111.9
(+)-syringaresinol 22091688.6 19258608.19 20219375.24 17856638.72 21251697.95 17469315.26 18649426.24 16979552.17 16618526.26 15531179.58 9555138.171 9024550.163 10095847.86 8877231.183 9090332.608 8322750.22 9521313.607 8726103.902 9021905.896 8107978.911 17021965.38 14015922.09 20244950.24 16637377.75 17375406.72 16721712.73 14846207.34 14692471.5 18862584.9 16483415.57 7204527.15 6867726.257 9636659.356 8549702.307 7588615.986 6984745.235 8304658.228 7628963.733 6747473.258 6043224.879 5782077.801 4813697.842 4770768.485 5333569.464 5694590.273 7840807.322 7908484.398 8044786.126 7727644.444 7914044.378
(6E)-4,5,8-Trihydroxy-10-(2-hydroxypentyl)-3,3-dimethyl-3,4,5,8,9,10-hexahydro-2H-oxecin-2-one 7547760.457 6767122.844 5014070.663 4953757.84 11826312.9 10556330.04 10018735.92 8998567.636 14563630.28 13369688.34 12451675.24 11027911.52 4546919.068 4385110.82 11497534.36 10249284.01 12156221.01 10610056.13 14100526.11 12669310.57 4395236.48 3652779.718 9349565.878 6467196.133 6929530.424 7153930.164 8704707.296 8657631.571 5229942.99 4468499.633 23586925.03 21404143.92 11270675.36 10703032.68 7323501.119 23317496.06 24578485.94 22907043.31 19682256.03 18644207.94 69346.44348 57658.82981 114895.3489 63598.42963 42671.11992 3900754.814 4016112.234 4432792.923 4195662.481 4148790.678
g-Aminobutyryl-lysine 6440573.907 5927768.757 2944916.841 2989470.159 21371958.08 18364696.89 24761689.54 22550713.66 16030373.68 11674698.09 22819952.69 17981111.47 6496472.584 4703897.224 1805518.265 1579534.167 4854369.254 4178699.064 12129458.98 10788450.3 11516821.5 10053843.46 22402814.23 18232154.25 9721207.774 9872305.796 14397353.87 14369064.54 12199030.05 9302601.3 984068.7995 1209125.546 2755816.018 2500266.276 5683756.841 5951171.936 1407893.656 1014585.956 4185160.828 4049290.195 86356.14534 78582.18058 100223.8761 82465.55217 86080.00274 3328435.471 3236264.268 3166675.8 3459085.018 3340984.938
Formyl-5-hydroxykynurenamine 1794475.485 1669896.259 521856.3886 459945.0703 723592.3805 696843.0072 4097946.629 3435556.47 1024207.134 929426.9216 366148.7556 369988.5126 3877062.263 3689507.016 432752.8042 407505.594 1652449.787 1519177.042 960859.873 945656.7089 3536648.709 3355002.131 3020543.985 2254488.647 1117170.015 1168219.716 550048.9161 603658.1221 609131.5037 535471.1453 1699085.544 1447457.814 2962387.618 3298482.887 24730050.77 24621101.75 14848702.57 12606904.41 3205349.802 2923700.441 42795.177 41444.9931 43282.80192 44981.46285 36554.73998 1304746.637 1310039.692 1390225.769 1326767.873 1376161.58
4739227 21547128.29 25210933.17 20228975.93 17943522.22 17666112.25 17032019.92 17167664.22 17262910.61 20477087.82 15563065.46 7389332.361 6665399.298 7861610.245 6266412.14 7286522.001 6793159.472 7476499.441 8167039.787 6642744.807 7999694.346 21944181.14 19858465.28 22872471.17 20935027.12 20767357.74 22984048.72 23180796.83 22006849.57 20087696.56 20581978.39 5652592.713 4388996.247 6701141.292 6613870.476 4323725.618 5885640.163 7706949.949 5683975.015 4692468.897 4916243.481 8470263.634 9856708.903 8446375.359 10763819.63 10438703.55 14991962.66 13092182.62 16866235.61 16956317.63 21029917.53
Xanthosine 7065330.684 7419841.206 1037214.148 13233946.46 3403258.899 498124.4156 7434912.411 6919290.486 710562.7811 724864.8189 1248625.521 8706400.936 10480047.44 4476719.105 11963865.01 4352637.247 370237.162 3176837.493 886162.1374 1597770.339 10503428.78 1015318.384 8812159.551 624235.5088 11447771.7 11847361.3 2473814.755 434319.7284 9744630.376 712003.8593 936808.7453 24931133.97 7058936.387 874802.9746 6861469.16 2912044.562 987741.0139 2026974.611 608442.1018 2287998.319 92513.05428 115082.9018 99166.65066 103169.9393 97401.57869 5121749.185 401700.6146 638714.5643 5665415.232 5023273.106
Glucose 1-phosphate 13525984.54 12965491.04 3853115.104 5796099.358 9813096.233 9194592.3 6479280.065 8391279.922 3191050.583 3536326.516 5853842.308 10212805.81 8465245.011 7401585.527 7069072.33 9720614.13 6914928.208 8259331.762 4923859.634 4740134.944 5565366.061 8180882.217 12307485.59 6869192.791 2531909.74 3090985.992 13418853.77 15105472.87 5047208.124 7061936.674 3985353.898 4110272.678 5134810.637 4573564.991 4469320.641 4400913.349 3200216.534 4804534.771 3885313.068 4177016.667 5522862.673 551158.1492 6232969.073 1671044.614 2576720.741 21665215.56 20337128.22 14482596.79 18108339.76 18007826.6
13(S)-HOTrE 2509062.995 2128786.262 1555211.383 1128237.988 11057030.36 7427998.481 3256234.14 2446228.149 2947951.232 2557180.203 3635720.019 3045983.77 2563844.405 1936514.806 700988.3428 338844.5194 4053894.677 3433018.811 1054780.167 880898.9529 2615904.084 1824017.961 2204834.026 1471501.725 5756654.207 5079135.99 3745080.693 3070348.439 557880.6503 408936.1235 1792597.371 1582692.356 477679.1584 235641.1543 14246705.38 11945311.55 14553042.17 9579039.4 29219042.7 22725442.32 594113.2474 515848.8814 591898.7654 116788.0202 499139.7669 2591831.237 2526916.359 2676338.006 2532164.742 2775803.466
5-Pentylresorcinol 2751225.621 3611169.779 11602102.43 7494187.216 8279578.691 7520776.74 3658410.336 3793152.167 1883448.621 2299810.884 2018759.578 1608145.059 6137612.038 5400245.092 2991879.646 2543881.297 2184087.995 1893958.289 1627140.618 2293928.041 6990750.162 5618942.436 3517577.772 3107037.735 4452651.987 4523934.667 9323687.496 10037838.19 6588084.176 6800355.458 16496665.68 15415437.95 15848441.87 15221523.18 25854691.08 20927634.7 20868468.8 18230451.55 15329732.97 10849549.36 342600.9555 141869.1665 263857.6912 327781.8056 217147.7867 3295732.321 3274412.256 3489370.364 3966435.563 3431887.79
Iprofenin 835109.2364 840581.3647 1344844.456 483928.764 485332.6924 565620.8704 1752638.724 1655778.91 732040.5154 469833.2378 527951.4235 479949.274 534435.4561 635693.0115 451006.8223 754747.2287 487240.0319 472448.5991 476994.6335 438084.1716 3212382.457 2439770.479 521285.25 451839.1229 476794.8587 497893.5613 613659.4159 466529.5782 546610.2992 456920.3249 907535.4872 1447051.727 1446814.439 627827.0327 24228374.54 23972600.33 1432474.132 1224571.374 589592.0308 1356195.736 103518.991 80205.61259 120683.6812 36062.25733 134641.8313 883537.1092 893409.56 927488.253 841031.4578 907938.5199
(2Z,4E)-2,4-Octadien-1-ol 3433424.35 6404013.794 3284975.761 6916485.709 3330081.376 10005178.18 2888250.182 4990049.932 3488672.209 6276191.019 2189429.511 2321050.433 812651.313 2003051.527 1503333.439 5176915.218 2451138.313 7357037.427 819008.2352 9724497.046 4477106.126 4007806.471 2827167.078 7096678.567 3656066.278 9704480.109 3822837.904 9282187.801 3282926.131 12796379.73 3063448.121 3654088.624 1897955.555 8260111.108 3548383.997 5337768.717 3831821.5 5497033.353 1989331.155 10678985.53 4081789.606 6981172.364 3547169.483 3605391.706 3797811.383 19241836.14 19181836.31 22217486.99 24063711.48 22380814.24
3655 6652920.417 5468932.998 4489839.583 4503051.519 8835154.575 6691859.191 10196981.57 9066691.964 9238721.757 9556185.827 11812538.56 7377374.963 8333890.797 7970982.81 4641738.351 4915204.399 10138915.63 9255709.006 10040876.18 8382571.242 4486128.537 4454563.62 6115096.736 4753894.794 9970141.98 9924756.323 3126948.957 2892362.457 3327270.084 4194283.264 9084932.179 9818980.195 9719477.997 9932536.539 13601431.37 15436425.47 15709573.03 13577466.61 21888232.46 27436997.74 803531.5095 757201.4795 780118.774 795319.1679 795668.693 3118785.391 2944898.565 2783055.896 3093123.731 3132706.362
N-4-hydroxyphenylacetylglutamic acid 5393923.338 4997643.921 7448977.887 7469353.074 5480798.159 5074307.805 6337568.746 5813265.25 6822805.784 5992983.23 6249333.699 5599990.776 6976950.593 6176802.556 6716967.706 5995942.957 5445922.678 4797432.981 6872781.057 6755536.612 6754797.715 6779523.835 5298758.832 4257845.065 7605082.403 7180437.013 4155265.099 4076215.754 7478456.507 5956196.607 16558068.32 16056648.68 13511662.77 12650956.14 17358125.14 16537485.44 15428615.87 14682806.11 24811826.24 23390114.72 27440.44833 30175.93516 32489.92854 26793.27129 27339.92109 4492137.417 4468277.329 4671124.338 4510360.163 4709240.754
Ethyl 2-methyl-3,4-pentadienoate 4601748.785 5909751.544 3328462.85 1454896.55 2412976.882 2210956.41 9215651.52 3656701.741 1761985.437 2610357.7 6531230.514 21569989.93 3322392.589 2784451.797 5137382.926 977769.5991 3864073.494 5149409.19 7773911.675 9359718.001 4046211.935 3552237.267 5987339.929 3542881.242 12602280.14 3185598.533 826890.8256 6112354.957 2235047.847 1222276.021 14376184.49 11266727.66 12086830.18 4833606.574 10561679.54 16594797.29 8798538.753 8364324.156 3662268.586 4292418.079 2525673.29 3703812.237 2829991.878 3140245.894 2275578.954 812725.6688 940863.9375 1024535.304 778356.2383 778272.4044
Harmalane 7414955.309 6708679.224 7115164.069 6824833.971 5349702.877 4714875.651 5397894.881 3952969.801 5798417.598 4707493.771 6932441.059 4882457.984 6150269.957 6097059.769 4513052.095 3646292.453 3305756.752 3200499.08 8310489.924 7005236.857 5886467.542 5529027.399 3218524.66 3656580.978 8624853.281 8220655.12 13896416.62 12603510.28 3146736.568 2354958.826 9261090.23 9213869.395 11855864.95 10209555.75 16673695.12 13237036.53 10990120.3 9836694.338 12277801.81 13618914.25 1776865.862 89598.28666 211117.8717 107858.4621 128393.3212 18532459.17 18778741.37 15877494.54 16821710.44 16673607.37
9208635 793366.3401 859588.8508 1574767.359 1347620.339 8133267.488 3743537.942 2143601.107 1726264.054 1922202.339 1579770.971 2742718.232 2953413.819 2060483.574 2535437.861 631433.8514 837293.7872 4616509.289 3327530.777 1180920.57 955197.5265 1473317.138 1521626.353 2368157.994 229738.996 1642942.456 1394701.628 1539680.033 1620211.42 2181204.809 1565174.276 23717678.32 17918275.36 8233881.558 6867022.637 15709394.5 14989844.38 4892643.058 4556253.045 4548025.938 3544847.252 490813.2423 556828.6707 460170.3918 466388.846 432404.9177 1105197.686 1097434.997 912642.6515 997276.8704 936736.5878
2-[2,4-Dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]propanoic acid 4648078.678 4121386.837 11438038.71 10586629.7 4223662.348 3365439.77 7222644.982 6818265.81 5206599.248 4711103.226 3044151.023 2988520.672 5975708.515 4943497.92 5571707.869 5370210.694 3352779.034 3516725.314 4366173.197 3662450.012 8721725.408 6445551.237 4016981.27 3645782.223 7492271.771 6833549.78 3235125.391 2947900.411 9314442.677 7138111.753 17574593.88 14915553.69 6414496.983 6279134.175 25586092.58 21232867.26 5375007.273 5053166.084 9341417.288 9254333.928 1094840.056 1045798.549 774853.8027 1104758.652 1122857.171 3487175.238 3449398.89 3529843.269 3405759.43 3601541.983
Sorbic acid 11396424.49 3790672.857 7654217.593 1977079.187 5435741.893 2799022.931 6868741.917 2279477.992 6518762.581 2141062.394 2756553.802 19554485.19 1475096.976 3926122.354 2079559.614 5727291.454 9986078.194 5499730.58 5649669.912 16470676.68 4962082.776 2141782.663 1474332.069 29417331.4 15161096 24960783.39 2659386.832 206818.9226 1425964.327 3245433.751 17477466.4 17455667.97 12400139.28 11245270.7 11968709.65 5567716.057 13798407.15 19070674.16 17170894.84 15957115.68 1348026.392 133479.7686 74839.55582 96833.87796 78818.27909 8989884.057 11500415.65 12289235.31 5839204.332 5099610.354
Histidylglycine 3037460.374 2623137.132 4255162.705 4252884.759 5273293.529 5030368.053 2397986.516 2341807.596 2939468.606 2656275.86 24858916.86 19566526.8 3618045.143 3036163.435 6347420.823 5231154.903 9910752.26 9072300.422 3565451.546 2702690.546 3471355.687 2668692.388 3920541.95 3413706.543 3389619.714 3320327.339 1672503.38 1560131.982 7312908.005 6741565.497 8795251.511 8314030.988 21757265.49 20383924.73 6832956.964 7223261.399 14573768.64 15119280.97 13638902.51 11413671.62 169894.6678 158105.5994 103583.3357 147081.3303 107178.7343 492452.8669 478131.4231 467611.1532 569801.2883 377385.7644
Spermic acid 11878335.25 11015588.84 4298746.408 4648053.772 12547211.58 11893787.17 4535853.87 4228955.801 868642.5541 7079270.628 20403636.42 19444476.64 8643562.18 9184520.652 4842403.591 4219539.583 13118485.28 12264502.06 654298.6113 12214015.75 6475901.157 6451073.899 2545013.104 2462868.006 15689841.14 15413476.67 4020391.976 3528301.505 1068179.531 1527537.317 1499934.225 1329241.496 1080981.595 1002118.327 1902992.177 1779628.614 1634749.011 1461375.748 1714111.533 1717944.407 50419.26322 51828.73332 44097.66163 62620.19702 79675.70457 4196297.163 4260040.069 4981375.501 4224108.508 4732722.245
Methyl (3,5-dihydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetate 8257904.096 8039140.13 13938163.25 14588856.47 7374295.371 10206224.02 7927231.944 11626821.96 17902270.03 14174220.77 9210494.569 7875451.728 9364026.607 10692176.69 10766158.36 8703152.581 11206037.44 11588368.83 14208707.23 11924680.87 15848252.19 14527749.2 5014432.38 6377580.784 18313658.57 16703827.11 6655448.494 6232785.772 14435030.06 12517371.12 17616498.91 24410872.26 23859364.69 23525344.4 25825064.51 19363020.43 20805561.7 20277420.82 17592523.98 19356677.55 101752.0473 83069.85552 172136.0844 85595.15513 324243.2592 7649236.164 8020051.311 9227751.909 8450123.443 10064677.82
Suberic acid 8984029.922 9165693.862 10924547.1 9950689.638 19081233.82 19916066.86 14630137.54 17203416.44 7344308.243 9334529.033 19481314 21363583.57 16747556.79 18758766.74 8522542.489 8616166.482 6829861.445 7162897.276 6863601.401 6703472.666 17620097.61 11936718.02 6649494.252 7720376.795 7816039.176 7433563.174 14134956.51 13938817.45 8792650.32 9214095.558 12632714.74 11935479.09 14442294.5 13013732.51 16952009.05 22425352.48 12947312.45 12324973.52 15336227.5 11441519.17 1855567.318 3194819.566 3988426.491 1497851.262 2627368.587 6620489.103 7425262.889 8811982.915 7588384.848 7013832.981
1,7-Dihydroxy-12-methyl-13-vinyl-2,10-dioxatetracyclo[5.4.1.1~8,11~.0~4,12~]tridecan-9-one 21834190.95 20791744.3 22257447.73 21131045.85 23765285.93 20392028.78 21629489.43 18760443.68 21305937.06 19242661.22 11992382.85 10858068.99 12520534.62 11559783.1 11504548.26 9982107.136 12427631.62 11237781.81 11320067.04 10347699.26 22303528.13 18440321.37 21756110.73 17751153.79 21909549.82 21452067.7 20791148.74 19383786.6 19363674.44 16200824.76 11067197.23 10114579.5 12498606.28 11393432.88 11820422.09 11413860.47 11130272.15 9848546.778 11014061.93 9658700.814 3475905.5 3300841.938 3295852.983 3321868.994 3478614.229 9665613.821 9843498.734 10209997.21 9819310.38 9830686.802
4-Ethyl-2-hydroxy-3-methyl-2-cyclopenten-1-one 4928373.694 4764655.523 4591955.297 3764204.119 5719298.716 5100090.665 3538223.38 4169907.806 4592042.218 4541777.191 7111692.418 5531679.292 13951200.52 5095953.15 11372614.39 4085220.294 8817538.064 7259487.916 11988977.41 5635370.253 4603266.432 3589351.938 3987830.013 3786116.87 4354828.368 4761325.355 5690374.799 4888821.875 5513162.713 4818003.344 22896602.95 21512700.44 23500975.39 22266047.33 6174618.091 8388241.836 9605247.689 8693351.896 6924765.334 7296145.348 4782042.796 3359302.719 4278998.583 3958126.773 4034757.249 4789492.018 5062555.496 5758702.41 6003114.19 5225679.821
1-Isopropenyl-3-isopropylbenzene 3045543.587 3144075.644 2826733.38 2498424.027 2601377.421 2115304.71 2512279.856 1923934.57 1817068.522 1777415.356 2983215.06 2718646.67 3121521.164 2870847.1 2572991.209 2193330.955 2873488.696 2739077.074 2517389.556 2278698.44 2825588.724 2393643.33 2415628.966 1882143.818 3098786.47 3160093.665 19461710.76 23238228.39 2234205.013 1577049.817 4402640.131 3766496.172 3115668.787 2827158.759 4640278.591 4389121.718 3942768.034 3439458.695 4915963.76 4915825.949 87178.96507 102302.3507 74582.70704 91361.69732 84236.07177 996815.7438 967447.2177 1204114.786 1249865.187 1281331.099
pro-asn 5726540.089 4738310.706 5881916.842 5295185.696 2660310.373 1983053.576 5943523.559 7260953.764 6338704.557 6985172.872 2385549.269 3915911.996 5899807.836 7068361.266 5864739.054 4861731.951 3295523.577 2893529.243 7955535.879 6903585.394 6339880.296 6376161.855 9213837.708 8966808.959 8185661.502 8816584.84 1063102.093 1187832.781 5810946.666 6185643.478 18433698.42 17447188.95 8656606.321 6340411.872 17586860.3 19007766.03 20336446.12 17462164.4 24416606.5 24455150.66 96504.31929 71182.59542 115421.2617 72255.52924 76141.54568 4830567.001 4688478.548 5124289.286 4882891.353 5375224.667
Shogaol 5699044.639 4799473.392 2431070.995 2657499.681 14045903.72 12269181.77 7814467.889 7450527.41 2954190.939 3133171.729 20802726.42 18258881.07 8767636.662 8697135.991 489863.2295 321979.7802 22191229.35 22917128.82 3546018.656 2610350.767 3485960.322 3351228.722 2435117.34 2037361.853 9326275.996 9856500.271 3425792.47 3389937.067 2304444.333 1947071.672 13119492.78 14142428.53 1408224.251 1555482.356 2038394.998 1803366.871 660196.3801 684307.3842 1102378.381 1146444.266 50167.87274 63481.01386 56969.56004 76359.18099 86514.69297 2437348.284 2288870.645 2331654.042 2556466.459 2600469.664
Apocynin 4374785.161 3862883.517 7509634.437 6781889.81 10183507.57 9062269.896 4344290.707 3674394.509 7713400.975 7923753.441 14422988.67 12781897.31 3285246.888 3202510.751 4821494.708 3592535.47 5261228.95 5259866.498 5364671.784 5209367.683 4782074.848 3526798.486 4174247.593 4186596.553 8921539.35 8333760.472 4988758.457 4338290.152 10234564.93 8345086.866 22584643.45 21121334.21 17715180.47 16619121.49 17276380.29 16672261.46 16811373.22 14691357.62 19912220.72 21462155.59 692656.1937 578521.2217 674284.5971 627657.0756 604688.0223 3730678.394 3870864.225 4297149.463 4318599.306 3940268.133
Maculosin 4717048.195 4889264.351 6192547.984 6822226.061 6166548.151 4053879.313 5607825.076 4702006.088 6508437.6 5216591.393 3763789.416 3938795.081 5923814.952 5432315.351 5178228.27 4808753.416 5339111.738 5087964.9 5486112.447 5072353.95 6583721.79 4612293.334 6734951.967 5238746.181 6915953.693 7687607.065 4502713.797 4381006.156 6666720.735 5727142.597 20372409.15 19690315.32 17532016.75 18259991.2 23761311.47 22492660.52 16478853.66 17608871.61 18602261.27 21977773.28 114278.1675 86079.53615 131831.6585 90600.7958 108377.0084 4865796.99 4745127.665 4394731.725 4621986.904 4655653.901
2'-Deoxyinosine 7398441.65 6932591.802 7706252.324 7540495.149 421748.1806 467129.4198 7971672.047 7082755.461 10286488.92 6920282.811 10388710.53 7476771.586 7707566.427 6831088.365 5562428.513 5153844.133 7321317.472 6710838.114 7771486.981 6462210.443 8823510.936 7146096.293 8738480.681 6888138.325 10439294.97 9643291.331 876004.3212 875550.7888 9308840.362 7093441.774 20198425.29 19451217.82 12786490.99 12374293.86 25012189.56 23948585.65 15724762.14 14171398.79 25084938.69 22382590.89 72690.27499 61936.39499 89798.4063 64886.21838 67720.1162 5215542.475 4942617.341 4778152.519 4636098.359 5380030.375
2,3-Dinor-11ß-prostaglandin F2a 2768079.128 2828179.89 1368938.294 1235590.447 7252821.382 6989573.301 4875651.276 4227513.22 1887280.606 2021335.625 11123519.94 10861772.47 4889142.699 5280003.647 346550.0893 251847.0185 22604725.34 22593003.54 2099836.487 2051477.779 2119150.738 1784955.735 1002105.657 741209.8451 6026055.103 7040644.41 1261354.966 1084680.815 885209.5225 832830.0612 4059384.759 4258629.431 907650.5737 456998.7615 1073535.068 1026677.811 257632.6179 1470629.418 927469.6028 955606.8205 118007.1904 79174.80938 108828.1035 99159.50172 41722.65763 1183776.595 1138432.396 1032455.883 1057535.059 1147773.125
3-oxo-C12-HSL 931546.4933 744013.9975 1204601.17 567267.866 3422344.159 1357240.726 539108.4338 641708.3208 930936.9439 844717.8054 1822181.915 1416184.904 1077098.933 1528901.73 866141.3894 293189.453 8744318.52 4165557.104 562139.5292 604367.0737 422518.4022 553535.4547 824144.3355 509443.6743 844397.3878 562796.3715 732864.0583 782614.2751 2389836.873 2078760.937 22050263.53 14444673.26 9174666.285 10554889.59 2915691.135 3659302.899 5694667.907 7524918.316 4422716.46 4534297.608 48874.31807 51037.67287 90387.70153 47451.34929 46250.74223 1262568.991 1198048.668 1108497.276 1505970.641 1202922.676
4-(3-Hydroxy-5-methoxyphenyl)-2-butanone 2429889.078 2498129.209 4868915.606 4890203.354 3862678.088 3180124.599 3446694.309 3012381.687 5476257.15 5423724.999 2537376.452 2695464.456 3553682.059 3400706.153 4166070.415 3720010.556 3765838.502 3259489.079 4466422.169 5091550.835 3636349.45 2795939.122 2782451.279 2575762.539 4078214.785 3645686.944 2293206.717 2167917.013 4683015.595 3854161.219 16513371.59 19798141.29 19096430.71 17709480.98 24692358.99 23775692.24 19519973.16 18921617.3 23015414.25 15452739.45 864655.023 816521.5504 878176.2715 705716.3573 866399.5741 2667028.736 2607893.575 2334927.799 2761446.954 2465929.981
Diaveridine 11839031.07 11093015.86 10381520.72 8883243.721 13829887.22 12363949.6 12723803.87 11688417.91 19791549.43 18109457.09 9748915.221 8451567.647 8288682.87 6894502.411 16412541.42 16304167.88 11694702.2 12424842.12 16763818.78 17686843.27 11811740.24 8886177.031 12820738.6 11974339.27 16706709.4 16415021.38 7476892.966 6718189.187 15963225.54 8604760.156 16131835.16 12371291.18 10359507.81 8605921.382 24485457.19 23710124.84 12474851.01 9865718.064 18014099.43 12060530.42 908087.2495 745736.4223 368694.052 761667.7892 777732.6182 3398409.395 3387890.187 3595672.395 3220688.506 3612875.261
(3S,9aS)-3-(1H-Imidazol-5-ylmethyl)tetrahydro-2H-pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione 262570.2701 174469.3189 1373036.431 1196786.843 506763.8822 527740.9357 402312.0214 376714.6195 977336.2029 345774.7836 390135.1637 362854.288 617620.3618 668422.5148 658028.1327 389948.2033 282696.9935 288482.4755 359260.7834 287235.071 783251.9748 869005.7809 319589.2211 310426.5958 1086705.674 919330.9143 306675.9742 229300.1208 1793444.262 1143984.144 24097667.68 21121688.89 1740005.872 1853403.954 20271413.14 18121350.74 1903983.767 1720599.676 2793438.03 2371590.626 35249.88724 54690.65209 37686.13095 43170.921 38330.70534 869036.6347 860159.9252 740567.1236 862111.2185 727381.6342
3-Hydroxynonanoic acid 1040385.285 822812.4594 601590.9069 643226.8767 23109659.49 20213804.34 1325146.598 1298769.242 778549.0174 763006.3526 16590371.25 15062348.62 1508326.472 1522320.604 237118.9385 272541.2013 7280740.68 6755121.401 812475.5842 869418.7375 1072305.192 907536.2943 539574.9048 573284.9821 2013889.509 1816858.966 4052998.192 3915870.451 620285.7877 508762.2314 524751.4551 525039.4757 336594.43 429521.3428 512664.7794 415200.3472 360460.709 409126.0148 1044981.585 1047439.542 128253.5337 117987.5627 122690.2918 99019.40974 133054.722 1395902.473 1281599.439 1333662.821 1419561.823 1541656.618
Meseclazone 639300.091 564467.2087 1640621.023 1668261.668 182740.073 210255.4705 106704.2834 109408.4776 16744268.42 14552696.05 96462.13799 137359.4567 99796.55507 117556.9981 319706.1665 313413.0222 3508797.589 3407149.462 6453652.712 5946935.272 153518.2805 130776.6354 5732255.893 4132697.81 6197337.801 5891895.405 508680.2865 738800.196 13268814.34 10918719.23 22470229.53 20724667.8 18221785.26 17357746.89 188930.6402 238171.3382 15929567.49 14166444.68 191238.6267 191709.3699 39512.48389 50068.85825 197720.5554 46712.23004 43317.32354 1979762.043 1920557.791 1861324.617 1918805.635 1983163.91
N-Acetylvanilalanine 5182072.498 4587675.421 7798864.433 6918118.409 7259667.971 6056887.505 6493534.872 5823607.351 10137997.12 8286687.191 6092277.601 5143306.748 6566856.445 6028213.193 6020872.181 5381761.229 5661141.056 5493339.662 8203903.463 6423626.371 7980674.473 7051448.688 6209988.054 4844448.424 6941274.84 9286294.592 4666943.94 4893104.757 8846043.311 6396063.134 21592154.39 21212922.91 15547873.51 14630587.94 18982005.48 22325359.84 23801051.21 20616370.32 17866908.67 19930104.36 68211.24011 72456.77567 75115.38088 66178.94486 62703.30304 4861545.477 4726923.277 4796176.985 4907247.212 5050978.261
Anibine 3209451.473 2383564.736 14919119.31 13905227.57 6880520.075 5346125.963 3967661.244 4204025.388 3143610.62 3143941.637 3137459.428 3060603.633 8270829.212 7575330.691 22247053.8 20018996.58 2087873.739 2034098.379 3564836.597 3141152.032 4476686.065 3651174.447 2156654.698 2204129.798 2407429.652 2395530.221 953850.7567 952066.3019 4197202.825 3272247.091 4005888.743 4075289.763 3126730.914 3042716.073 15349595.72 13442932.35 12255227 11066556.03 5642826.462 5174472.515 307651.1785 190444.6907 40598.90597 226539.6013 253617.5706 2812963.418 2846196.185 3292745.596 2690489.782 3205121.956
Bufexamac 2139122.964 2015149.018 1977953.2 1920201.431 2581809 2159133.493 2562827.254 2319907.729 7356716.886 6419663.993 3074441.898 2590810.472 1567081.477 1535608.177 2094415.838 1908544.092 2589460.221 2454067.842 3318149.324 2891922.879 2477417.672 2078595.375 3493485.125 2919464.478 7981190.175 7938152.141 2382469.321 2460382.505 3260185.291 2837153.922 18236028.27 16495308.93 16960156.08 15944120.31 15368862.3 15121909.25 18346846.53 16192309.24 23589734.58 21790121.45 43955.37284 53483.81198 47501.86258 47860.42619 47282.40143 3012814.352 2995174.466 3086904.431 2985504.716 3118218.983
8-Hydroxy-5,6-octadienoic acid 2976898.684 2745083.123 6933384.302 7705749.171 7691879.026 7490244.52 6295503.99 6154623.682 3915722.493 3125595.454 3062355.615 2902336.586 6393773.863 6383756.159 5172116.115 4736749.842 1195850.065 1465278.055 4461543.135 4193301.009 7602482.883 6142142.124 5190878.738 3009961.774 7108822.577 7007475.866 23434648.83 23403231.92 5061655.955 2897203.464 3781378.472 4655831.565 7469256.023 7700419.546 18431520.74 16862334.87 3936994.569 5601580.801 10668555.44 9665542.351 1331519.873 897565.7035 1604186.577 1068639.572 33629.63823 13602482.89 13510857.82 8943525.577 10344106.5 10855588.27
(10S)-Juvenile hormone III acid diol 2184730.298 1991128.76 3308790.551 3079333.722 2335855.822 2356174.01 2698492.718 2263353.306 3599899.957 2956933.963 3301550.5 3403047.902 1325795.378 1435533.148 2656227.01 2830668.615 5218131.766 4511139.069 3349399.567 2866950.367 2304020.967 1871235.228 1946651.732 1569817.182 3898341.198 4005600.435 2142578.905 2578057.131 8131866.951 6665089.934 20481447.68 19403167.24 22909096.35 21831325.23 12696424.58 13147971.39 12572442.01 13818151.62 10198928.64 7870960.857 53489.98094 81861.03094 96628.20964 60665.79119 52511.79525 2238079.874 2233058.973 2307541.05 2456935.886 2302403.088
2-(2,4-Dihydroxyphenyl)-3-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-7-hydroxy-8-(3-methyl-2-buten-1-yl)-4H-chromen-4-one 6155065.353 5493975.497 2128411.419 2032892.122 7989875.139 6953528.953 5547887.339 5439873.076 16170465.09 11854461.39 3668935.985 3285113.261 4274202.606 3700525.93 4291280.768 3471776.552 2631703.225 2657961.054 10882670.21 10143288.99 4158930.18 3642768.163 5253053.047 4156697.49 9313350.26 8961968.404 5720293.294 5479552.755 3150743.738 2764407.57 6262363.576 6148172.915 21934011.82 20334592.12 22467714.41 22011211.81 10657804.45 11247171.78 19056973.04 18242983.46 39832.12327 55758.13878 39975.32433 73161.71222 36440.64543 3105252.31 2968652.87 2673782.752 3050939.819 2945882.156
(2R)-2-[(2R,5S)-5-[(2S)-2-hydroxybutyl]oxolan-2-yl]propanoic acid 14331289.16 9186061.086 21029060.26 19576471.35 13911885.82 12492214.59 9787674.177 13055869.61 12444243.62 8834418.333 7182792.689 6232610.706 7693211.435 4256158.523 3306030.803 3434367.767 6431318.265 5342087.688 5506619.657 4648974.77 15087818.94 13890513.89 10597016.35 6834310.758 17874240.94 17692185.37 12689392.24 10941157.77 20989890.25 10261463.97 21907287.19 19453767.2 22409496.67 21502134.25 14788113.58 15237656.46 8078268.608 8085812.812 9242615.117 8258189.721 1393496.119 1580597.426 1937865.8 1867542.701 1439898.738 5552695.325 5283554.902 5215884.006 5322340.765 5756793.975
3-Hydroxytridecanoic acid 11134467.02 10444116.42 13709842.71 13470583.69 4179397.936 6961526.952 2877670.186 7953448.665 7960109.779 7010465.598 5298347.582 4789005.045 6826626.285 5256067.847 5083235.22 4294804.57 4835695.77 1967957.971 5256276.339 4701642.415 3538696.502 4016770.308 7194043.252 1568935.137 1668713.165 1605577.169 22702592.65 22434796.13 9777053.773 7028255.069 3819711.671 2118236.309 2976864.842 3362331.019 4068899.465 2604152.954 2478985.54 1707630.079 2382351.339 1883959.588 4256079.148 776220.4845 2747296.33 4453974.818 3699281.98 7915341.509 6930120.559 6188297.037 8282186.476 8110114.886
NP-008095 11134467.02 4220452.389 13709842.71 13470583.69 7673596.615 6961526.952 8730773.797 7953448.665 7960109.779 7010465.598 5298347.582 4789005.045 6826626.285 5256067.847 5083235.22 4294804.57 4835695.77 1967957.971 5256276.339 4701642.415 11611325.08 8817426.3 7194043.252 5523451.322 12879203.15 12977441.85 22702592.65 22434796.13 9777053.773 7028255.069 3819711.671 2209829.418 2945351.77 3362331.019 4068899.465 2587719.995 2325198.681 1832268.661 2736706.771 1973178.841 4256079.148 4120912.731 2801477.263 4453974.818 3699281.98 7915341.509 6930120.559 6188297.037 8282186.476 8110114.886
NP-011878 2946657.162 2427906.602 6090046.474 5402225.877 5321235.395 4870277.186 2486004.515 2089412.684 5075171.656 4276419.034 7082762.236 6510044.757 2159425.885 1963434.559 5891517.496 5505488.157 4616979.226 4494490.241 3731299.901 2902449.061 3992430.25 3232258.13 1811624.852 1638442.621 6433028.563 5276569.999 4001998.39 3882420.895 7462664.13 6298337.426 21578907.16 18772082.4 6948110.443 7134766.736 10353853.18 9368275.941 1501743.553 1310052.387 4799361.201 4510382.655 45563.74884 435389.2257 557904.0725 508525.6091 421487.8237 2815219.072 2728970.146 3065044.477 2908710.581 3173912.38
(4S,5R,8S,9R,12R,13R)-1,5,9-Trimethyl-11,14,15-trioxatetracyclo[10.2.1.0~4,13~.0~8,13~]pentadecan-10-ol 7783154.257 7003092.714 7328204.21 6852247.882 4313960.455 3962283.744 4937319.395 4133766.328 3744461.144 3469187.09 1159399.49 1028788.753 1443015.16 1114345.397 1139353.182 914523.3596 1222828.132 1089454.484 1075082.956 1078503.29 6059923.077 5309870.363 3206903.745 2509588.38 7669501.685 7568790.657 22562188.53 22268551.63 2344125.92 1904946.909 1646363.513 1210431.104 1407928.847 1226626.103 1212429.992 1149091.586 1234154.883 1087735.267 1236687.869 1129435.973 1232597.525 1165324.316 1175962.313 1015379.109 1224621.245 5712808.873 5810562.329 6078880.49 5803287.858 5865197.394
Bacitracin A 82667.57407 106561.497 116285.1982 124247.6396 524858.8767 132130.249 186681.1009 238114.2057 563908.2772 420032.9604 106981.2532 102542.4073 110796.3874 96987.70267 153324.6816 129547.3174 690355.5625 398997.372 146060.3444 126551.5501 167552.8115 145054.5808 289777.3406 112428.3418 824610.7416 474013.1399 123066.5894 118771.2279 131156.2972 130456.2092 3802629.62 3094336.962 828154.152 837598.9383 16805554.61 18571638.64 15985816.27 13388754.03 34218318.47 30716588.86 52224.25498 38880.07588 71862.38533 40235.07182 44028.33773 221219.4731 160711.4082 205567.2978 222670.5203 376013.7912
gamma-Heptalactone 12376088.59 10970789.79 13180169.54 10981984.58 6595079.506 6099324.349 10295584.87 7661225.826 10407128.46 8647419.914 3364277.675 3157638.179 2939031.039 2889312.622 3151371.545 3053957.382 2010827.656 1976860.58 2256336.224 1807840.829 11883810.24 10188681.39 11110588.88 8745707.108 11141205.16 10644765.34 20841998.75 22455214.42 11239819.4 9661790.352 4478006.905 2216013.738 2296394.25 1966150.271 4146080.315 3392381.166 1884340.415 3644866.26 5247336.414 2517008.532 2802268.515 2505533.142 2248990.78 2782825.327 2500411.635 5323363.737 4801546.69 5367779.281 5139050.318 6372791.388
Dimetridazole 3559960.651 4322177.143 5376109.158 4479524.045 3660115.952 4789834.243 5252790.84 8103542.722 7471435.236 8901546.111 14182912.66 13407718.37 3762553.711 3317028.679 5121233.934 7218622.207 5446089.436 5949903.058 3416447.192 4501399.908 4310626.114 6217213.561 10944751.21 10604871.93 7311082.546 7186243.438 4877088.475 4723194.806 4581992.545 7555005.219 21021070.56 22684047.6 16691613.93 18117423.4 14883802.77 13658493.44 15931648.37 16149639.51 14062518.47 15144829.52 517858.8779 409711.454 456616.4675 120973.7878 485936.6182 5966949.657 6096252.788 6423193.29 5841980.611 6169800.375
Vanillin 9475098.937 9340145.509 10157106.06 9930172.896 11812956.76 11891512.74 10033450.54 12039916.39 9612380.564 9040739.773 20359783.99 19721237.14 12812821.98 11644352.9 6167671.832 6708142.064 9018543.372 11638589.81 10817568.88 11058544.5 13548611.62 14098124.1 7394000.275 7629150.022 18487573.24 17550511.23 11488811.63 13477844.4 9985865.696 10776104.77 15858673.9 14060840.59 10262532.22 10076480.53 13825536.4 13301085.76 8546740.459 6190648.04 15783151.95 17914560.27 1408663.628 2159325.43 1223534.703 1151099.929 1138666.493 8373762.107 8479167.755 10030280.35 9273740.033 9577756.56
Pramiracetam 2896483.533 2286107.078 5464397.877 4796673.92 4604593.322 4159984.291 4479148.459 3655265.309 2720273.883 2283790.171 11594521.71 10739264.14 9860908.925 8747638.365 14071130.85 11852689.82 22577378.98 21690766.98 4670082.575 4125069.727 4172850.028 3779930.874 6179544.928 5076437.354 4141372.683 4067871.864 2318668.364 2209274.839 6250134.859 5272577.344 5850194.135 4946500.02 3455528.041 3450309.558 6828909.842 6554234.101 4147984.542 3699377.487 5971941.504 5124966.662 47289.81788 42616.21812 96700.39388 117396.3582 78157.81877 1396473.134 1305201.973 1402946.067 1577285.526 1620695.957
4-Amino-DL-phenylalanine 2973086.32 2795309.389 5389574.046 4823801.616 3840499.796 3261691.955 3919999.758 3659824.151 6736225.663 4668854.593 4367360.59 3309736.317 4484562.697 3741640.711 4608715.053 3611653.476 3782855.038 3552337.854 5263095.813 3906952.521 4589585.477 4064681.232 3873690.578 3233415.318 6084863.71 6145020.046 3629631.538 3515219.54 5221159.392 4356886.944 17766684.27 17868062.5 16673212.39 14532236.67 22979019.25 21145767.88 17117243.93 14824578.91 20556125.7 19623685.54 96514.7064 36899.68561 79769.59433 35148.10693 43324.63813 3544801.456 3525162.19 3547891.813 3730165.276 3574311.749
N-Phenyl-beta-D-glucopyranosylamine 3779088.998 3735586.701 7833864.28 7828943.141 8304288.231 7258327.563 5505647.536 4551976.016 7163297.609 5213467.976 10046906.96 8397516.863 6557533.21 5479198.896 5343987.527 4384493.407 5661770.93 5295222.681 4993830.657 4888749.359 5785058.69 6671112.774 3989614.603 3563817.232 7252349.585 8840546.212 5615070.942 5227638.085 10859160.79 9005943.613 21895165.09 19816288.14 12353655.88 13719700.34 10632174.25 12850755.13 9963401.07 8303494.433 8032522.392 6935037.18 60664.64732 59156.08739 75997.27396 58165.72217 59647.58538 3422086.414 3439397.168 3150661.622 3230043.016 3132436.123
N-Propionylmethionine 2890760.106 2542634.693 7469574.2 9523681.934 4160523.995 5347737.327 5864804.112 6624876.117 7555455.816 6264088.449 3863682.605 3456550.659 5750129.02 5212924.655 8476814.392 8302678.368 3042101.645 3474212.918 7857699.363 5955642.194 6346614.974 4825481.823 2677310.344 2707592.041 5235496.558 6065269.774 3731448.577 3663534.828 9931759.94 8256581.434 18621060.71 15768870.55 9025338.732 9409090.044 21309819.07 23639979.93 12155599.02 12064547.09 19560874.53 20186538.82 113222.815 44073.86045 100165.6177 76384.389 93393.15542 3148721.522 3311600.496 3219556.151 3260103.154 2908745.753
2908 5598809.957 5380056.909 5979207.354 6009866.128 6328419.839 4880567.106 4221666.056 4072932.555 7581164.275 5908614.856 5211318.344 4218512.74 4710338.055 3706711.547 4704933.33 4512963.417 5679533.68 5205344.411 7226925.817 6201333.277 5146224.553 4592772.474 6645979.857 5497259.428 8594461.329 8229031.835 3658964.264 3099252.938 6123611.219 4908400.053 10571867.94 8536889.258 7536108.811 6500611.89 10029173.21 12468239.36 17314134.53 16247710.33 22714929.02 19630769.74 83832.16192 29447.11685 135337.7179 45385.89381 74278.21204 3309313.208 3259347.607 3707820.394 3541646.727 3779336.397
2-(2-Ethoxyethoxy)ethanol 11162660.35 9385387.469 12561347.69 12332669.15 6139745.798 6993037.596 11432463.29 13329735.38 10530445.51 7858599.196 3027325.902 3410103.379 3172834.679 2588202.597 5093763.87 4649051.593 3477539.19 4460902.351 3514301.837 3852319.709 15016358.02 12788196.3 11269188.07 10499191.22 8164962.799 9554749.135 22131610.27 20083458.77 12700988.35 15070362.3 5679083.529 5206168.541 5253774.067 5593932.105 4380289.348 4201343.526 5568773.334 6576416.098 7196514.287 7699662.3 2071115.749 3799646.493 1952589.294 2019600.775 1402914.34 7220964.666 7625479.279 8399145.102 8681059.362 7491150.423
Senkyunolide A 3502159.58 3561942.51 6206479.614 5642525.285 12800322.94 9078548.834 4292712.677 3969018.502 4961117.994 4348226.445 9298900.575 9667457.399 5835572.424 4208135.31 3920172.767 2922357.79 5477854.606 6244553.476 3876174.438 3162115.499 5570302.649 3495375.325 3963143.028 3670588.985 14502351.85 13240971.02 3337674.382 3407110.264 4656897.025 5401875.25 21578026.9 19073078.49 13650750.46 11891495.48 17181588.06 9724780.824 16515353.96 12085863.01 13919542.17 12371192.71 649439.7183 672912.8838 662632.9145 658830.2944 659096.5135 2396757.114 2334994.802 2471839.839 2587003.162 2577159.221
(10E,15Z)-9,12,13-Trihydroxy-10,15-octadecadienoic acid 6754525.099 5734594.387 3546932.653 3116893.763 15393657.29 16740996.56 8556064.951 6540324.633 5344674.257 5167317.599 21109285.21 15969738.94 9268433.268 7996025.464 931949.2475 954229.75 8349916.582 9056196.965 4276407.263 3624133.011 6632436.058 5415567.424 2535216.482 1931182.442 16149735.42 15836377.47 2747917.642 2610360.84 367548.5157 1213807.684 1547310.348 1429467.987 789188.7631 726940.5619 4848784.018 4189428.632 3950761.676 3549426.558 12047351.39 10927400.8 136052.9854 464331.543 148732.5067 481996.4585 399755.7215 2097867.346 1953454.906 2293060.924 2349037.333 2552363.101
Dibutyl malate 6039902.437 5800139.934 5599300.314 4501065.042 8551544.45 7698862.999 6837544.706 10046614.99 12514459.01 7985012.654 5790421.341 5712438.467 6358779.235 4620268.316 9025243.962 4972750.747 9896744.916 7823062.794 11480580.37 8392970.722 4981950.842 4711252.752 13895511.51 6971664.81 5752911.505 5872036.214 7462889.266 6002655.493 6263911.651 5119032.45 16574109.85 17452252.8 16044798.81 13969289.74 17687470.26 16672044.08 22050349 20170793.93 22961002.24 19592982.75 72866.27579 41581.40382 88903.89384 52620.22135 40084.90308 4132176.364 4261672.958 2860242.068 3989199.758 2697528.626
4-Methylene-2-oxoglutarate 3715219.657 1932053.207 10557692.61 4859290.933 1242899.62 559215.1349 8121412.927 7269503.024 5783192.03 10139247.27 1253176.279 2913073.069 2207477.561 1458809.515 1661522.634 9694424.724 16105381.67 11402272.79 6246733.083 7501341.258 8087135.041 4386724.845 4610627.065 3312932.793 6787989.186 7807378.128 1376083.866 1769985.516 12968838.45 7604964.773 7539978.913 7700409.336 5976249.849 5207337.864 18659492.79 20584472.47 12690501.64 10243636.71 25576091.95 19657800.37 104119.2927 325603.2301 567244.7761 313348.3379 482885.6923 16144957.17 18176406.05 19166612.23 15527082.28 15378460.11
Anhalamine 3153765.399 2944267.507 5042369.109 4593787.207 3973119.499 3401874.29 5084748.942 5329540.964 6418582.537 5682812.58 3165894.249 3127075.025 5215814.491 4808318.837 4754320.328 3975757.726 1549036.169 1482032.598 5809230.583 5401542.475 5306151.685 4834640.109 1942337.565 1437920.883 5482708.356 5160465.114 2854439.006 2698003.783 6832119.609 5670647.34 18575978.98 16890739.02 9883671.71 9768534.97 23167317.96 22940137.1 13069088.2 11771194.07 14419251.74 12165324.98 395067.4928 326116.1023 432517.1257 373296.9232 366251.0762 2609125.489 2702421.966 3159564.91 2941065.019 2903941.841
Methyl tyrosinate 694199.5529 500367.8841 967979.5697 1312878.905 8220549.077 638142.852 738052.4551 774341.2864 7002007.602 1273409.377 3822020.47 279163.0322 679905.9062 537013.567 1563220.967 1252717.041 5078993.463 1063009.997 1018552.467 925211.5576 4373337.741 531420.2634 1053217.513 982837.4111 4990222.101 5148402.108 817470.6488 1043537.399 1342983.887 1164444.785 20099265.69 21278909.43 12034692.06 15554213.41 7640142.01 6928186.798 20753964.79 17829154.89 19585674.04 17393300.61 76961.99475 74359.11898 95455.74031 74069.10487 75285.08302 11896170.26 11652665.1 12021890.24 11773597.24 12473045.16
Diethyleneglycol diacetate 1199067.882 993755.5126 11139839.23 11178742.89 1279035.909 1161236.039 1519733.495 1677397.357 1621277.65 1768451.124 2949382.385 2788877.746 1711826.445 1457674.895 21538478.69 19703817.9 1184648.353 1516951 1210492.737 1180644.157 1709648.308 2092502.994 1194438.27 1453723.6 2448927.344 2117855.802 871081.6748 1012986.675 12132447.1 10502718.5 3740057.768 3717391.851 2189806.093 2447823.797 3807020.668 4435512.915 6242413.312 5207552.957 10033904.27 7905625.358 529213.6211 327355.4338 249489.1148 414886.6551 442377.3311 2543568.948 2483235.152 2358356.608 2349392.615 2484163.78
3-Methylbutanoic acid 14443373.3 13523253.09 13064909.27 12398133.86 10300545.91 10436807.23 11554613.48 10376066.88 9618338.579 8260164.87 7291858.086 6886132.192 6803760.196 6221479.139 6331996.265 6434152.272 6547332.667 6744125.736 6250530.67 6427730.348 12995743.97 11456914.43 11054649.25 9881780.511 12289117.93 12585211.18 20908247.71 21625657.12 10939919.03 10025545.88 5197648.839 4856730.104 5502271.457 6182077.376 4344440.665 4319855.283 4284262.429 4492632.156 3743800.612 4207560.597 9542382.033 10121798.14 8960066.122 10129024.62 9778517 12346371.73 12547896.34 13912165.68 12993433.01 13468286.45
N-[(5S)-5-Amino-5-carboxypentanoyl]cysteinyl-D-valine 3572184.666 3475744.893 6138995.143 6120629.69 4604312.915 4512997.748 5210203.085 4827870.227 8351066.431 6385299.558 3482899.205 3237657.772 4508400.867 3290226.599 4489681.397 4264066.298 3642875.497 4429299.805 5547154.193 4921487.363 5423693.934 5245219.093 4833601.418 4013333.801 7584438.098 7322511.144 4201843.207 4018896.979 6602683.793 5633446.33 20892043.15 20267014.2 15976859.63 14649746.81 15202824.51 20742590.47 17633403.37 15916705.37 22654979.89 21901144.24 38702.17154 34510.7053 47602.88872 34539.79597 36883.66526 4249430.656 4301205.679 4106350.351 3943827.329 4039345.971
Maraniol 79301.03986 59870.2439 61487.28889 100405.5333 6483768.379 6108130.635 61908.52857 63304.35702 520650.32 530344.5612 19899911.43 17618601.71 59527.52237 113176.5002 68612.33733 58068.07167 78783.14915 69506.16751 62680.49208 101667.8102 183079.4478 67280.04429 64889.31525 65191.79092 261973.3447 226047.5625 1494229.417 1480586.156 60240.35827 56323.7119 217179.274 191048.5362 941564.192 802183.2322 401059.3656 318965.4575 111328.1476 111292.0329 176208.2314 134195.7963 57423.33534 72545.3069 56735.72328 57764.66011 69027.68181 506472.0513 502913.1866 546749.799 504870.7544 550182.8346
Phytosphingosine 651186.0935 542494.2604 170159.38 156506.4247 393225.3387 214075.561 249783.4755 282384.95 327509.3044 295317.9025 293371.2448 243590.3157 407876.186 283747.1527 150646.4751 63085.05425 75176.7514 296972.0368 225360.887 90858.28352 281546.5983 108715.8597 116587.9286 79064.91976 68051.73547 96366.63408 161761.4236 130488.8896 73814.87865 72784.37759 915616.3744 726667.9978 338073.2106 183565.5528 663730.2017 523106.8752 518090.0777 358493.8072 1906439.912 1709357.352 296209.7602 133369.1696 137954.3253 69762.96101 74986.57839 18095219.14 17249128.79 17369861.34 17439171.84 19011666.29
5-Phenylvaleric acid 6389769.16 5395461.426 4714343.277 4762644.595 14054033.3 12144424.59 10793604.06 9043792.256 5950202.201 4878001.415 19957661.04 17303622.91 11530579.6 10034435.05 2272631.407 2469356.913 11569945.96 12154133.7 5198059.571 5686637.335 7836535.57 5445680.304 1409674.042 967235.98 20267114.33 17065574.15 2906462.024 2864605.119 2260211.386 1890198.496 12105504.19 7110210.186 4748119.201 2145063.365 7585787.688 6838029.46 3055918.074 3965685.04 3855813.982 2803225.315 597562.5588 541265.0746 593641.4031 44132.29278 588726.4994 2289327.23 2162874.614 2414500.891 2291065.483 2642183.732
NP-020515 12774691.24 12229271.57 7007827.804 7377017.347 5162966.827 5079873.835 5794040.777 5691785.435 14286737.25 14432734.16 6173975.433 5231509.466 4755411.72 3919028.713 2200142.143 2379777.638 5634291.491 7026540.404 7581091.268 7318800.723 17877136.98 20450325.22 18449333.39 9724264.156 6766010.323 8206910.84 4883213.856 4589116.537 10552879.67 7506262.507 16865917.94 11502691.89 7781318.17 10938392.61 6753468.254 7043454.103 5181758.26 3407111.816 4544454.552 2169586.36 1553527.164 1698875.923 1422187.217 1621900.533 1683088.398 3047677.455 3065176.33 3371866.958 3274288.32 3312856.712
(8S,9Z)-9-Heptadecene-4,6-diyne-1,8-diol 885497.3257 861792.5161 1759668.432 1616818.676 2067597.547 1863349.252 614638.7154 551907.6784 1601336.886 1606822.366 3795333.016 3356571.051 867421.1891 775860.3924 1592069.405 1348774.063 4466419.918 4035822.638 1814629.912 1654896.241 900532.574 532007.3573 981059.7344 979680.235 1980781.927 2001178.122 1215770.787 1238655.784 2983166.864 2398982.902 20522278.07 19860138.18 6320756.125 5788987.196 4184379.312 4072262.537 5464932.222 4421041.981 4032254.364 3727723.458 39238.96523 43788.73835 49158.07866 40876.92334 40559.98077 1512212.094 1506782.17 1514117.649 1599737.242 1514642.55
(2S)-2-Amino-8-oxodecanoic acid 404457.5113 317784.9932 353897.16 486322.1319 498588.636 355467.7763 311746.8938 365969.7717 385359.7458 352093.8673 290119.512 315273.4706 396986.4588 423382.357 229361.6556 266481.2462 401628.5184 418294.0707 298942.3598 349616.3257 399735.7492 377726.8597 228761.8533 568839.9482 379940.8623 284557.8349 630548.1062 561592.2378 551152.4806 336903.121 1341635.35 1223883.517 909774.0054 295534.5922 1108322.384 485699.4259 21904353.27 20518291.85 344655.0522 380729.1449 143738.3735 96300.56607 119672.3902 77730.81462 107614.1103 274114.649 273596.3868 260849.5132 353137.1902 258702.1461
2085522 5203980.217 4575221.048 6000446.555 5050626.99 5882143.763 4728819.249 6143421.354 5184134.623 11031780.93 8820778.87 3615321.473 2619905.797 5773996.885 5675854.983 4190545.526 2990047.493 6961372.186 6448665.507 5311756.309 4852743.504 8849466.608 7973437.879 9497159.963 7294182.154 6378388.225 7825166.143 1998766.797 3367980.815 7491707.504 5797197.042 21186581.95 19353771.05 6395989.497 6572166.248 10112250.19 9264739.34 16637147.3 13487636.96 6819853.127 6177103.854 105642.173 101129.6287 35721.799 105134.8869 94596.77753 1646017.262 1624892.667 1750383.085 1758233.918 1794541.972
2-(8-Hydroxy-4a,8-dimethyldecahydro-2-naphthalenyl)acrylic acid 3069384.193 3450425.414 1066291.737 944984.2022 5338149.313 4714222.488 1716120.682 1615618.408 1677804.191 1627063.447 7359721.89 6173889.232 3435873.953 3086529.114 215269.9529 288446.2026 19537291.78 18332407.62 1435331.261 1223404.266 1771317.524 1400571.797 2996895.282 2511671.487 2997089.627 2560173.328 2390167.505 2410098.997 2929814.156 2719485.061 20431069.43 19210274.92 2360461.019 2429990.384 1561423.004 1767594.561 852391.1785 765212.6531 912405.5667 1020710.085 45314.9717 117958.0204 63930.70924 48051.66379 78988.24173 1491342.212 1475775.836 1441780.919 1630467.121 1461019.42
(+/-)-C75 1674398.592 3037104.157 2284363.773 2219752.573 3032798.966 2034939.223 2364525.533 1762935.223 2400838.369 2053080.651 2315174.258 2049031.956 1180805.042 1154167.749 2616586.511 1531525.569 3685012.081 2507860.76 2616567.05 3865434.587 1846515.871 1824421.38 3021527.095 1844759.748 2633028.443 2968632.586 2260981.21 2107994.025 3554553.025 3135987.139 20816496.23 10195209.64 8803485.102 7981536.327 8855533.383 13969752.88 10296676.17 9235393.452 15146467.23 10379857.15 122814.351 145966.7241 1489234.022 126849.2307 251085.5968 1502097.436 1529011.588 1763191.833 1152407.505 1714127.321
3-(1,2-Dihydroxyethyl)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl 3-amino-2,3,6-trideoxyhexopyranoside 262611.7652 234609.6917 269277.1851 262997.8974 544675.6656 578356.9035 2388591.017 1882068.465 1101482.475 1054482.007 11154490.08 10465421.27 862764.6389 710710.6476 127777.4293 110237.0311 272951.7783 277706.1821 547125.7757 415666.6331 6714996.264 5638072.978 138863.1307 157120.7795 15551459.19 13638326.19 219829.364 242585.4702 87037.89281 78919.31771 291249.1 257072.4189 125186.9128 187170.4704 150801.65 187922.3545 126635.4851 141801.1612 15544925.66 15471658.58 32849.33705 104819.5549 31526.57561 64593.02607 45813.2427 876289.9156 844967.7242 806644.3683 711519.8671 767970.0675
Propylparaben 2462433.739 2359663.826 4648191.581 4258236.916 3913637.386 3385478.571 3734211.035 3022138.621 5458748.605 4949694.435 3626208.635 3111914.45 3654972.566 3417204.73 3649217.701 3205232.829 3317120.154 2893038.284 4638256.693 4141812.019 4434922.205 4059120.368 3100733.085 2605295.92 5535428.951 6481984.903 2974507.677 2816376.071 5571015.515 2537325.674 20316726.15 19279215.07 916777.1969 844069.0621 22167570.07 20734481.27 1878975.421 1484829.648 2052401.074 1699548.97 346551.3601 298841.0985 316504.8864 282517.0145 318685.3423 1910996.978 1887428.134 1987279.643 1914068.892 2021548.312
2-Acetyl-3,5-dimethylfuran 5028596.281 6326636.148 14004993.18 14705564.85 9125469.038 10134490.42 8262735.286 10114408.64 4556325.724 7219481.914 3512846.027 3723465.377 11125419.62 11584971.48 10564445.47 9919968.697 3065189.389 3910886.302 7848084.988 7039414.303 13830026.6 13170856.03 8954036.045 8543291.382 11694627.98 11096768.7 20788614.75 18922776.3 11079943.92 9740503.014 5670419.979 11522803.23 11067779.14 10820706.5 16923505.42 15033010.02 4853317.901 7000317.509 7473825.162 6573019.294 1314333.564 44362.48855 1567500.734 1436258.399 1400698.787 6751856.979 8011880.692 11073478.58 8821990.207 8760761.914
N-(1H-Indol-3-ylcarbonyl)glycine 2142131.013 2440216.731 4427227.618 4178011.88 2742746.049 1980679.39 3001779.717 2853482.494 6719810.711 6094983.833 1531204.131 2003732.192 3512514.76 2760979.89 3592607.952 3250294.681 4066992.494 3760684.382 2932099.917 3965950.773 3928951.564 3154078.977 2822837.764 2766013.617 5622889.69 6502328.702 1577299.954 1705234.213 5920524.621 4830761.301 12045969.01 10900441.5 7684553.716 8029176.375 23314984.27 23737036.88 13971703.49 10736746.14 15266890.75 15642874.53 117808.6304 57687.98241 125353.6205 31203.04757 131198.9945 3145594.768 3470047.94 3543940.498 2632776.266 3033141.228
HC blue 2 3505677.331 2883732.089 5346408.337 4769219.151 3418764.009 2945546.902 4008234.496 3425817.031 4713975.562 3789480.937 4031831.906 3226954.11 4840737.793 4159813.127 4258263.353 4054386.806 4235741.073 3159383.826 5953003.052 5174471.716 4462876.076 3904276.598 3622767.492 2862336.258 5990790.861 5317829.817 2056082.442 2107179.457 4836103.926 4585168.183 3897396.155 19663988.4 15547659.17 15888120.01 1112622.801 1748382.312 672976.1734 557643.3892 1055586.628 14876092.05 137907.3112 155531.7978 196168.3341 176873.1708 119465.1514 2743861.02 2730097.304 2939339.971 2461698.46 2977780.412
Atropaldehyde 2421705.613 1998290.992 366331.1455 438095.5926 4294017.395 3936625.889 6245250.107 5705636.046 452095.7328 590898.7674 4635805.342 4649844.421 8684139.667 7931071.514 386462.0953 277297.6789 5326879.819 4979098.917 313724.8512 429688.3442 7336602.608 6662266.359 1015660.496 887522.9389 4065027.983 3972633.291 4356356.51 4416675.727 1806062.348 1545258.085 20068597.52 17960234.73 19317150.42 19233314.74 22074555.71 20319272.74 10923755.35 11163493.91 7523410.302 6583225.402 94884.53673 60664.81333 33159.18082 111618.6384 134815.9075 5282608.264 5048095.518 5172751.589 5207811.14 5612939.678
phenylpropiolic acid 2829253.04 5051588.975 2382706.221 5497720.046 2360283.524 5070546.499 3542973.714 5314794.966 2026303.001 4536740.742 8364994.458 12949178.72 2688058.131 4688104.778 1489020.9 3555387.578 2614535.87 5616296.378 2750301.58 5245214.488 7105674.474 8582218.258 2793815.057 5510057.188 21193681.73 7422995.968 3983171.476 5161461.545 2116501.295 5888890.969 1924343.396 2984657.892 1053954.629 3196353.968 727048.3265 1906090.077 608425.6121 2072359.714 1385986.887 3526569.609 6115300.701 5806953.24 5895487.665 5737857.839 5743429.492 14934152.03 15535928.46 18009054 18171298.56 16997322.02
N~1~-(5-Aminopentyl)-N~2~-(1H-indol-3-ylacetyl)-L-aspartamide 9057182.072 7703247.838 12706642.87 12413905.09 3274719.896 3875502.716 4772709.239 4154664.168 7837150.67 7104045.079 7189362.084 6959926.3 7097417.716 6059735.096 14822855.11 11774987.54 12573058.77 11652437.51 6666837.184 6475391.557 5159382.489 3933734.952 5117694.513 3644628.568 7373473.13 6804607.627 2835309.447 3404609.936 10077353.37 8551080.878 16185558.53 15486205.38 4224794.132 4850059.96 7449037.717 7525727.231 21032537.23 18165177.74 13289416.14 11714703.69 61234.04161 31049.94748 30931.80649 26015.05493 35426.17957 4879402.427 4957968.191 4697543.566 4850902.422 4550416.376
Sulfacytine 3733781.084 3400209.169 3949657.369 4159147.291 4908978.15 4595534.253 4837783.168 4594298.585 5556499.082 3850947.269 6369293.493 5158542.763 5752543.512 5220108.22 2858262.96 2304060.54 4786366.885 4659483.439 4292990.018 3792240.617 5503801.188 4897611.87 4363245.84 3509769.252 6258672.756 5433234.032 3352291.365 3125749.713 4439882.039 3523433.665 18552936.03 19025552.7 20095621.55 18343211.51 20303061.67 15847319.04 12346845.49 15633490.57 14887570.48 13639139.96 35467.38678 53713.24631 39795.48396 44996.84508 35246.06938 3035946.1 2975694.25 3043403.17 2840680.31 3162690.434
Isotretinoin 1952420.875 2115564.848 849269.7764 796370.5576 20626187.25 15463901.23 1992057.034 1880719.06 1557829.93 1275345.897 2535459.48 2040082.007 2641313.949 2178130.495 132144.3334 103648.3393 17887710.82 15483195.46 744849.8852 327045.4047 3615862.854 2466076.282 1339465.476 911980.4058 5451890.56 5060725.379 4142003.127 3148127.377 234435.6707 228923.6094 644764.4825 478130.5018 80913.31028 85837.4236 858916.6727 645885.7123 169834.7761 163171.976 848641.7858 978247.1939 92299.77338 108752.2577 112596.1033 99477.03611 91904.29289 2472726.59 2431010.034 2363503.399 2465065.936 2449795.401
2-Acetamido-4-methylphenyl acetate 528385.6002 593418.0925 2771092.066 526711.4664 473034.4251 3160897.016 485862.0807 339051.8947 2707072.897 1171403.686 3823905.494 765717.7554 815008.1545 259226.7859 226281.9977 2142703.823 592169.8046 1154853.146 553514.6545 753217.7706 581163.9867 373164.417 544736.9534 270997.6062 922594.3344 6769776.383 686479.4317 1903312.637 1746085.742 2738256.828 15549333.06 20428435.3 11075533.69 12037856.69 17933019.24 2615370.215 19833059.74 17214730.11 1962158.649 3760872.385 44247.17969 41920.14535 48453.7783 34266.68879 48707.79715 3644507.782 3790613.937 4046871.894 3536263.21 995433.5953
NP-006656 5184094.642 3642344.322 2280997.098 2181124.342 6766774.453 6614876.712 5769150.441 5209847.467 13861586.82 8199902.703 4562705.419 3727815.778 2490421.811 2187806.613 4734890.498 4852606.754 5055437.685 4435827.365 8377916.872 6694105.318 1879458.247 1372121.72 5285074.565 4740677.695 3594615.905 3121715.215 3703923.095 3334801.839 3447412.548 2198611.405 6249824.825 6317977.882 7770548.71 9686175.871 7976277.942 5589541.482 15580407.33 21590590.76 22788590.75 20230227.57 319305.8724 203262.0628 588349.8996 257834.5098 208609.1441 2381560.256 2448436.91 2754964.903 2260689.981 2606426.405
(6Z)-6-Tetradecene-1,3-diyne-5,8-diol 3620487.119 3074401.138 3116376.977 3068065.211 4463771.254 4492631.926 1964774.601 1141395.88 7336686.4 6544700.518 5083908.333 4750293.405 2234055.686 2324934.229 7624043.588 6155070.948 2287233.271 2736629.752 5478046.823 5775402.254 1694998.476 1586358.052 2981118.096 2315052.584 5486649.186 5269335.198 3995322.104 3108068.309 4465282.891 3524584.912 11635343.32 20319799.4 10396682.7 6515710.18 9351169.451 3230069.224 5618680.553 5724006.052 15328881.14 13470071.7 208928.0322 245592.5949 201184.6946 218985.585 151238.5899 2014029.599 2055314.77 2125057.444 1821507.742 2040915.959
Imagabalin 19427039.23 18204026.94 15521823.78 13944982.55 19942947.57 18535316.73 16580359.99 15935128.76 19547242.35 15657830.96 969609.8995 915162.3174 1147638.807 1024348.663 1023883.538 853541.1443 1014421.569 1053724.741 1124844.092 988063.3833 15724453.95 13519099.39 16915429.88 14099239.76 15524288.77 14833300.51 17058684.59 17681745.97 14126657.98 11225936 3930774.24 988812.091 637909.9796 901794.2876 552910.1776 534226.3364 424489.5129 426553.015 541975.7057 3899823.959 465731.3685 405858.096 429510.8336 443683.8053 464248.9031 3064674.187 3026154.041 3150974.071 3086251.118 3219848.726
(3S,9S,14aR)-3,6-Dimethyl-9-{6-[(2S)-2-oxiranyl]-6-oxohexyl}decahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetrone 4175878.171 4532929.603 6173613.894 3722995.875 5944146.161 5080995.397 6202486.354 5132752.508 7699009.998 6030919.43 4792170.641 4438098.341 5782363.662 4296442.267 4171239.489 4610640.532 3726004.2 4381744.512 6085085.821 5582001.777 8639769.153 5690857.991 5163081.451 4062442.614 7769616.391 6157900.867 4764226.348 4355892.895 6021827.007 6515358.22 16551303.14 16491120.46 15845363.37 13171993.05 20809582.31 19273068.36 13251206.26 13081234.13 13773114.25 12031141.39 57260.46497 68649.59656 72719.96566 36953.80884 38665.48183 4281406.329 3783204.593 3078423.753 4117542.187 4093506.461
noradrenaline 2351383.511 2170080.268 5445342.744 5600266.34 4698204.818 4223308.549 4686856.773 4372489.415 4416007.224 4160731.838 2001342.259 1640174.74 4568576.386 4691506.221 3621860.125 3002634.852 2406258.677 2546291.899 3717870.635 2653193.992 5414366.328 4617102.102 3506051.97 2264249.817 5960382.647 5854141.566 2823480.764 2782681.144 4828918.011 4361733.276 19454196.35 17395941.44 6493447.587 7327031.531 20506863.38 21410140.64 13074141.09 7709279.928 13549331.43 11580687.19 447481.7868 267135.6425 640366.6225 131820.8606 400461.5537 2414716.767 2442937.652 2905183.968 2565048.435 2796509.525
(Z)-N-[(2S)-2-{(Z)-[(2S)-2-Amino-1-hydroxy-3-methylbutylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]-4-hydroxy-5-phosphononorvaline 925350.959 695988.3282 1531000.139 1228815.135 658821.0374 342416.8309 712800.6504 606944.0886 3717382.695 907678.5981 762141.5253 267696.5552 1061212.83 966346.8571 960661.622 622413.2942 129976.3939 276756.4872 1217585.79 718142.4127 1608299.544 1102322.931 799245.7504 204504.2006 4449622.913 3716350.804 376123.4814 406324.1594 502293.8872 231993.6442 15168899.29 13168124.51 4678081.068 3481255.851 15735712.27 3627307.227 12086593.49 12133221.24 6317494.299 7388880.294 18814.99315 54309.91625 19305.98429 33974.34666 24621.30274 234515.0432 148944.8787 161345.4824 125503.7441 120204.7238
NP-002854 9316289.196 8853597.711 9553749.108 10909002.06 9188102.466 9817253.464 9032153.174 9678043.131 8405655.206 9085764.76 8913274.982 10299320.22 8447251.06 8741828.122 8084490.685 9171501.701 8817277.502 9392006.314 8286598.734 8432671.401 9971585.163 10967218.3 9034035.159 10212380.96 8793812.697 9377209.846 12383399.99 13233687.5 9967878.946 9630923.456 15768679.62 17777434.37 15957326.94 13017280.89 19565285.12 19410797.06 17026061.8 11886963.22 10857787.52 10563366.81 7487668.406 7564613.583 6509110.317 7129993.089 6530257.734 11205615.96 11008763.45 11869963.56 5373804.68 12052158.38
Sakuranetin 1660569.214 1395472.611 2640532.628 2363632.975 7867766.729 6252193.742 1511366.66 1327154.423 1684755.299 1355035.124 15879549.74 13016857.14 18594618.2 15447212.31 466286.2816 544888.2236 3675559.535 2924440.123 3121804.983 2998638.85 2199985.983 1804731.974 1436612.296 1148532.387 3487389.154 3104867.527 3461493.059 3082012.8 2316812.592 1794411.49 9515094.789 7631782.182 3547374.999 3134048.035 20204341.93 16197744.97 1344488.006 1144313.37 2096944.648 1754944.608 86667.14237 64847.52926 76204.68273 66092.37943 61641.90159 2158059.91 2152125.111 2236791.098 2126750.982 2238338.571
tetrahomomethionine 3925510.081 3888622.755 5237540.148 4806867.872 3600244.363 3219605.036 4233255.123 3380238.906 6272891.07 5342800.645 3656418.139 2993145.513 3902493.78 2776443.598 5920535.507 5461949.471 4898254.137 3924878.745 3961871.263 3374476.52 4204644.757 3764580.159 4045607.631 3755628.429 6244182.569 5743423.58 3276194.134 2756879.098 6905704.006 5179228.756 15087370.15 12460334.96 9582882.926 9916175.887 20960405.54 20546102.8 15246461.21 12566783.1 13808917.29 14470590.19 73985.98249 93844.82579 50052.72905 96947.16706 132404.2346 2443186.998 2582117.294 3244799.553 2843301.844 2899466.952
Oxohongdenafil 3927039.839 3394940.946 5945371.978 5111060.968 2475700.889 1924308.824 3814179.322 3475948.12 3680774.821 3016393.051 2539956.123 2379587.86 3241495.346 2941369.295 3225810.115 2873008.962 3279273.805 2938240.718 4068729.307 3611883.085 5387894.884 3769407.903 3305191.624 2597007.855 5511838.009 5365751.571 1537122.714 1678157.824 14810395.45 10664024.42 18829480.73 17147655.55 4742412.895 4651701.727 19292063.85 19101049.53 4432273.656 3933063.674 10042179.01 10343032.06 937882.5347 1188172.821 918045.936 1022932.67 1086644.402 3274988.367 3165308.855 3076959.318 2960245.983 3354812.121
2-Hydroxyquinoline 5500970.869 5370010.474 10431615.35 11200712.02 9414212.691 6621492.88 8028268.986 6484281.359 6299642.06 7077891.219 8499544.143 7026668.017 14114699.98 12165386.02 5117121.56 4648858.256 8056874.466 7619136.73 6780528.637 5693270.767 9470096.562 9221039.621 6319817.209 5482423.276 10206360.09 9699717.409 6742246.357 6704503.821 11662593.44 9234754.223 19206096.61 19211260.55 11521210.58 12945072.46 19975813.12 16059536.34 13935909.18 8961275.922 10507277.33 11373364.48 519341.0276 389864.8935 761969.0768 410181.9908 520788.8052 5876049.675 5905002.949 6193162.249 5886972.334 6105138.898
Genistein 771422.4578 583457.1681 1317749.951 1126812.815 379795.2036 298211.9863 519987.7885 478744.5765 564158.7092 561515.8581 381562.5942 311244.2689 743090.4684 673511.0962 585666.0547 648889.9287 1504102.072 1315950.312 305510.394 305768.2228 842162.413 685350.4244 572613.8272 487129.334 1317443.663 1209138.963 403080.5046 306499.369 2115400.356 1745656.985 18446055.58 17542772.61 2555504.443 2322047.611 6837584.935 5900130.162 2293093.775 1671264.337 7137323.409 6117910.181 48440.8804 45353.44456 59642.25683 44154.44335 42424.88732 959843.9202 850027.697 954415.9698 855802.1316 1149579.395
L-3-hydroxykynurenine 3044046.035 2806761.551 6104822.965 5458058.215 3242370.818 3041098.242 3876306.057 3405983.474 5501920.388 4393768.077 4257367.789 4066538.167 3609427.655 3256792.525 4537522.543 3970954.644 6243767.487 4951969.155 3820165.214 3646101.553 4866011.154 3933533.558 4712415.456 3788934.253 6410893.659 5961879.554 2440940.368 1959525.547 5183337.671 4591067.576 18058426.57 16157968.74 11712983.13 10867032.81 14441924.62 14611557.41 20925321.15 18066311.85 15275903.98 15362589.16 351209.1804 25188.93831 387574.4967 381116.3031 348106.0885 3028809.039 2886849.564 2844223.997 2861147.031 3133670.286
methyl 3,5-ditert-butyl-4-hydroxybenzoate 4898338.441 4476833.045 3515058.228 3355997.446 6292171.533 5538127.59 6252853.182 5818774.713 7754802.553 7195806.345 9355095.352 9241481.547 6371241.231 5816652.78 2800238.606 2561608.649 10967128.57 10052150.7 5539199.694 5222657.888 5693784.571 4152749.108 3289703.089 2999390.942 11095689.08 9838106.651 2617630.512 2028624.674 2719689.557 2261298.908 19871397.52 13086289.13 7180713.519 6591818.066 9953528.523 12363416.65 7717678.786 7281905.98 14760615.93 12528760.91 251845.7253 396550.7131 336088.131 369191.0601 303696.8199 2573750.313 2743230.858 2634344.275 2260405.762 2269965.576
3-[2-(3-Hydroxyphenyl)ethyl]-5-methoxyphenol 2505161.367 527165.4315 3525471.018 3591916.017 353023.9215 416368.1863 3942055.727 3484935.449 4139808.577 3225674.234 3437141.097 561470.002 2409003.891 77803.42155 3607687.683 3017438.746 3668185.285 3536999.277 480132.3308 321428.3054 3374474.469 3490130.132 144786.0196 249450.3822 2533202.361 1588608.144 3865390.446 4160498.798 8022246.822 6261553.578 18285166.36 18816629.77 8460804.229 7268028.273 9019561.443 7963525.377 10240728.02 8866756.602 8052272.031 7044579.27 42282.92788 45204.23511 37543.42001 27185.85277 28962.65079 584962.1047 637267.4154 618217.5972 711301.0698 505361.8861
(3E)-3-propylidenephthalide 2291600.541 2108058.192 440890.673 595263.569 3484197.156 2862122.597 5880809.746 5312349.387 251902.0907 322098.7755 3497741.118 3297076.178 8132135.723 7928425.069 135378.1863 264272.3336 4787766.757 4714577.984 326667.6054 213418.5171 6956301.87 7063495.13 1041874.504 1053495.392 3599648.391 3454529.119 4127339.991 4098028.761 1980945.161 1681010.553 18287478.82 17335022.88 18655295.14 20005809.98 19754126.9 18621333.98 9872771.584 10316552.96 5663257.183 5933178.862 26266.5406 35029.00001 32305.57224 24545.58933 24623.92782 4817503.661 4731378.611 5196312.462 5380963.393 5258595.482
9-Oxo-10(E),12(E)-octadecadienoic acid 2050002.671 1648817.836 1431067.251 1057954.076 3179449.226 2181063.041 1614398.095 1458635.14 3819886.699 2592982.089 603886.4647 729004.6216 851566.6166 659131.8472 905812.1496 615035.4979 768876.6958 773396.0859 539435.3713 505132.6428 1384031.225 1146150.389 3109115.575 2174240.352 2601208.991 2385960.805 5155483.744 4573647.144 840110.6126 523372.4758 2933122.185 2369374.107 536660.5102 448916.0613 7488839.932 5692141.275 19266669.09 13528092.2 21444350.58 15442160.49 349663.2182 205610.8197 468861.5695 195671.1161 274123.6603 4280343.878 4182394.328 4181807.413 4715457.557 4314291.196
Rilmenidine 2831441.738 2739111.087 1280002.134 1303258.298 3410204.472 3335528.631 3248246.233 2756241.201 8776211.959 7603340.952 1533130.468 1552284.336 2559961.223 2420746.697 2732845.962 2282685.872 1958568.5 1849326.422 7333981.939 7216951.149 2629847.083 2106649.187 3215858.776 2751857.799 5560142.517 6029239.598 2634730.979 2637000.37 1929968.312 1488994.23 2026361.625 1562432.428 7625178.033 7999543.954 9205569.38 9777079.323 5965325.703 5140659.492 19580716.64 18883798.3 99356.53234 98251.82354 131599.2911 109501.8114 120743.3883 1422530.167 1395562.811 1260386.688 1365994.287 1318249.391
N-Methylcaprolactam 13709434.56 20229329.99 13409568.31 12190090.65 12020548.62 11863029.57 11218602.55 11794548.66 12299815.91 9686790.558 4544310.714 4579351.888 5252612.739 3504678.408 4468007.209 4591020.171 4390892.819 5569087.733 3287994.134 4880566.105 14213994.54 14521415.38 16129131.58 15362512.66 14866956.68 16440242.45 16774034.03 16248587.02 12556168.94 13394938.8 2695885.85 3477563.329 2876359.662 4031473.933 2380246.327 4065781.921 3837108.767 2933798.038 1805388.218 2698249.25 4485360.519 5264821.015 5225489.965 6517876.345 5872664.984 11273043.56 9502171.725 13296115.27 12509016.26 17254551.93
nitrilotriacetic acid 12299129.17 11867898.24 1863252.424 7474420.481 10752606.09 11581901.44 11870909.03 17187940.56 4470759.389 18843591.82 3631860.965 7367183.289 2509150.85 8382237.117 7129497.583 5666060.782 8337917.554 7560709.549 11617260.87 14145622.2 9506849.53 13372007.83 17778222.89 13246252.78 12872596.06 14708965.19 8436397.533 10634911.51 5710449.761 9241703.18 1126093.676 4894909.331 3398609.661 12687364.81 1251162.511 1476136.51 5001558.88 8591330.191 1667995.888 3445401.523 63853.00884 58152.31237 77351.46457 95975.09609 53641.63721 8394912.387 6671256.581 8945255.413 13372714.74 12538585.78
(2R)-4-[(E)-2-{[(1S)-1-Carboxy-4-hydroxybutyl]amino}vinyl]-2,3-dihydro-2,6-pyridinedicarboxylic acid 3134824.443 2823831.048 8442727.983 7932455.348 5020653.036 4647215.755 4966558.749 4805531.173 9730980.063 7147468.071 4426757.368 3486347.036 3312127.595 2875463.381 4021128.98 3459684.391 2834333.288 2583002.851 4763797.43 3853281.149 6726547.971 5262920.571 4879868.157 4128872.838 9909222.185 9219096.967 3517882.558 3283056.785 9519044.061 7617275.876 8414697.564 18329075.01 14313014.03 12386535.66 7589626.899 8576458.142 9541938.385 7890961.507 5436993.091 10155801.7 41831.33833 36120.27455 55274.80692 35804.12657 40314.71578 3183466.126 3405708.639 3489578.199 3180234.119 3063818.857
2638 7048168.787 7561294.178 984215.1189 892807.0226 18858383.18 16288400.25 12740023.34 7922645.373 836873.9049 1031720.631 9897813.523 10187809.36 6248551.366 5761024.714 721989.355 807443.625 2273399.014 1181477.598 759727.9461 932958.7781 10988883.72 9981988.288 13810095.39 9516600.608 1457564.133 1082338.378 17484377.05 15909828.43 783358.0418 679191.6391 1721726.955 1621947.785 2466511.635 1703750.318 3021382.678 3200613.885 1828123.752 1597983.613 1693438.525 1698766.072 42523.72852 48899.59814 47142.05113 47214.38844 45955.31432 1973840.24 2018082.487 2464087.97 791660.5271 2331240.587
Fasoracetam 993321.8421 960053.2439 688686.8941 678851.8913 2063394.489 1633091.668 1412152.381 1240127.915 1136691.726 985533.802 2835456.786 2242012.76 1062001.709 955019.3235 669658.1381 779545.7922 659680.1123 673579.7381 1582689.189 1404928.229 1236382.472 927661.0398 668169.4498 480773.6243 1870834.886 1814978.246 703179.2444 657882.8264 821066.7749 583218.8556 4175674.389 5920863.283 4412601.746 4039052.046 5707546.401 4979975.374 2884925.943 2979118.908 20646207.37 20191804.64 206833.5931 209276.593 135429.6543 139147.1096 163034.1124 3715941.916 3585432.962 3391003.026 3479135.321 3682947.57
235BBF3K97 476723.6117 434104.6893 346775.2218 328693.3266 280231.3813 274751.8635 275017.4906 272365.0247 240705.6607 232439.637 394061.9373 395355.1009 375844.9299 342741.8579 324934.9471 330676.6726 297342.2775 338487.7225 247741.9323 250592.3918 375712.9116 415106.0142 414939.322 457780.7842 418781.105 399549.3369 287791.6325 294656.1765 283994.3555 278964.0826 318902.4088 341247.9475 269902.912 262125.5782 247306.6531 251172.7187 254778.6027 253904.8082 243270.0751 264623.0997 300656.8579 404661.6156 254017.5937 451497.7016 331774.3734 12241874.41 12373732 16557252.68 18589331.92 17661832.6
11-Nor-9-carboxy-thc 2456755.826 2199317.52 11365189.6 11274826.61 9890038.73 9317076.36 460677.3008 298943.4417 1295839.721 1242626.691 3633535.985 3456540.303 275956.3813 216415.8668 13195788.86 12328824.35 333310.8536 217765.0622 1004683.165 1134906.599 436622.724 317013.3836 2164181.622 2129430.393 5409279.354 5302465.065 15979657.5 15679511.82 19160383.18 18245493.74 727415.3551 1256965.362 784817.4971 773308.8212 2490892.735 3312208.381 585463.3664 585824.9412 849430.2651 1144845.393 79334.3545 75009.87675 88671.79301 72490.18247 76140.41447 4015777.272 3912162.398 3945055.784 3943055.727 4145576.604
Cyclopentanone 1939317.901 1859031.982 4015440.944 4022167.466 2443505.769 2938466.872 3059643.647 3402861.454 5980744.075 2896689.291 3449353.535 2183823.24 3474885.037 2689311.822 2687433.532 2133185.196 3477009.012 2988435.743 2674474.346 2492195.273 3374213.14 3308715.261 4125238.991 3254288.178 4149968.548 4281674.149 2688688.181 2729504.478 6528670.538 4607307.756 18576450.36 17972725.88 17407971.16 17614153.59 13310832.8 12218676.74 10759270.08 12812880.16 6433477.125 5976959.194 326263.2744 478014.2015 291349.5253 451371.4278 477247.1353 2558114.681 2290744.711 2506929.579 3168343.865 3022950.067
Dipropylene glycol 8176812.013 7481581.409 9135832.158 8403505.509 6688944.843 5906142.226 16201403.13 18085701.56 6801300.089 5241163.338 6396803.919 5271969.318 6123874.841 5341181.664 5985188.846 4979163.177 4818049.406 3894750.409 4445499.16 3978472.885 9462638.922 8130815.358 7534432.702 6402288.245 7392630.897 7000500.347 8845449.261 9518631.737 10634428.76 8784758.856 9311570.858 9914293.484 4101976.37 3858836.491 4536300.566 4944836.094 4801412.165 4333557.423 4786815.5 4699052.665 251381.0679 279434.238 291384.2478 108494.4306 260261.1173 2157284.954 1928454.955 1370624.436 1451541.848 1373030.173
Methantheline 11060433.48 10789238.03 5236731.907 4838491.198 12856762.72 11603087.17 15302792.3 14385150.08 8433514.92 7636011.936 5471206.391 5461957.898 8428303.443 8448284.257 13707266.07 14752027.04 6003564.234 5925047.49 8110464.117 8473151.707 7955493.452 6932126.895 8807812.941 7574428.242 3958704.814 3943313.804 12501673.17 12160529.59 3456615.587 3478836.726 12588452.1 11675363.68 12940894.12 10853975.07 21018188.82 17176095.95 8186485.531 6299534.01 23574759.48 23876204.12 38462.54764 30623.59021 52979.79565 30980.13786 34096.94745 5441409.335 5215478.16 4850699.14 5949007.284 5215956.526
2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one 7265556.533 6828177.76 7885770.336 7008387.193 6995331.111 6162233.973 6405173.508 5668160.06 8056015.502 7814620.545 5134529.06 4565523.658 8259036.121 7323900.166 5460056.265 5125850.649 8128621.838 7970970.074 10268435.95 10043707.92 5537455.549 5029073.287 7487348.966 6462530.438 8594464.253 8916155.603 5251549.937 5663925.733 8925886.919 7918340.386 10898925.76 11719399.41 17700370.68 17835754.05 16915727.76 15804335.11 19819209.97 17053891.33 12327585.2 11969518.05 149105.4092 82567.30123 42701.97331 32222.84092 114542.9338 4817620.639 4660017.371 4842141.773 4921155.641 5119683.129
Benzyl benzoate 363113.854 299080.2178 607231.5057 327447.5037 554264.4722 517822.4148 636065.8972 612943.4189 147611.9728 164898.7882 4079834.647 3613750.869 535687.6936 301428.6453 83125.94223 184997.2651 77748.5868 205995.282 227925.6628 79191.68487 1619035.354 1211252.69 329183.4101 236970.484 16015124 16066296.5 218996.1683 91028.77801 86879.15618 80840.91477 174651.6048 163134.8663 140614.9301 131743.0992 213538.4776 215870.8671 148741.9764 146888.9736 1000083.408 1207429.137 41941.76229 36416.60508 56955.68023 37432.37912 40212.97665 348122.82 305354.7485 366418.0636 465858.1965 404192.2342
TCMDC-131928 2549478.981 2359871.97 1828353.725 1132057.852 3999051.914 3619870.085 1967770.721 1876541.152 2442059.825 2923123.293 728883.6807 2214446.129 1115117.731 1101796.234 1552029.186 2100462.554 2323404.24 1873108.668 1217466.127 720845.7678 1886815.782 2409315.979 4142255.51 2840565.257 4727378.156 4584896.781 2477752.629 3210357.74 485734.3118 436528.3107 8100432.388 7174136.146 3264388.77 3932813.908 5597094.845 7311880.785 9173438.997 8118828.898 18822106.99 20271500.14 41110.54143 38593.17555 47337.59986 37087.27215 39097.6086 4030372.179 3882512.506 3284161.371 2719527.316 3760175.122
napropamide-M 5441641.932 5912570.273 7280911.968 7380883.269 5791855.49 5378607.329 5983568.225 6536285.065 10577609.69 8281619.045 6454166.307 6712121.516 6455054.124 6092418.731 5433037.465 4702294.402 5622029.635 5204739.839 8841193.957 7185952.756 8054342.396 7998869.725 7682949.908 5127653.794 6482044.526 6884040.046 5164634.576 5117544.876 6754078.616 5949538.821 15608928.94 17505928.38 16887221.31 13713227.11 13443822.96 12680762.67 20456278.22 18666383.26 18240754.72 18995225.14 110534.6501 89568.22082 136712.8395 89604.78284 98238.63361 3752251.771 3711133.242 3701073.892 3130936.135 3878983.095
Monobutyl phthalate 5483543.689 5233071.419 5110546.359 5588569.966 5539561.402 4821522.901 5087499.986 4485919.707 7930493.847 6597823.699 4605905.018 4315149.051 4169674.826 4133930.86 3364525.156 3679741.388 6028331.042 5389212.408 4144474.61 4061806.976 7502970.507 6731711.689 12057008.96 10562346.99 3716790.207 4369440.782 4469253.129 4830797.797 8219053.363 6507221.594 18409754.81 16627766.58 14179356.03 12736039.03 6237695.819 5725102.236 3904761.908 4186170.314 6691519.618 6084534.677 2398943.286 2410563.234 1532920.071 2292421.763 2178593.925 4140550.254 4261197.275 4591745.257 4421242.419 4364401.653
2,4-Dimethylbenzaldehyde 8450951.583 6242788.418 4374490.643 7850824.351 5346667.218 4619102.403 5031794.012 4947214.758 8141159.584 9382977.862 3831118.266 6833434.841 5361440.169 4445504.945 8455804.798 8055207.389 7729479.892 5737854.478 6161725.635 5491646.228 5457161.377 5978445.474 8476662.116 7917674.404 11798889.05 14169703.31 5201702.837 4806553.16 6387720.118 5509753.859 16094098.36 13888067.25 17670086.8 16511327.39 15708563.59 14437229.34 12159785.59 11181093.83 6076773.234 7518192.088 300281.1224 365862.5548 277898.3004 343005.074 304032.6672 4858915.149 5086800.585 4741288.204 4706707.117 4203345.832
4-Ethylbenzaldehyde 8450951.583 6242788.418 3766695.332 7850824.351 5346667.218 4619102.403 5031794.012 4947214.758 616836.4977 9382977.862 3610795.577 6833434.841 5361440.169 4445504.945 8455804.798 8055207.389 7729479.892 8954592.089 6161725.635 5491646.228 5457161.377 5978445.474 8476662.116 7917674.404 11798889.05 14169703.31 5201702.837 4806553.16 6387720.118 5509753.859 16094098.36 13888067.25 17670086.8 16511327.39 15708563.59 14437229.34 12159785.59 11181093.83 1146622.806 7518192.088 303990.8977 376453.6582 285942.9871 337229.1562 311827.5904 4858915.149 5086800.585 4741288.204 4706707.117 4203345.832
1-(4-Butylphenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine 1200696.115 1286241.666 1701372.702 1609337.865 523006.3277 480101.7537 781287.4291 932950.3184 1655941.61 1363310.017 1727107.311 1810892.385 562358.3546 844048.8867 707977.9603 540424.7162 1218392.685 1338291.741 984801.3438 1066119.12 1738659.215 1266443.064 1408915.586 993943.6386 1635308.338 1016710.101 845581.9337 575648.9409 2383779.607 2243690.256 16630388.23 18102430.72 8491937.09 8775165.486 2837190.254 2077221.536 4617597.302 4187546.176 6492491.351 6285738.024 801661.6464 772743.5376 531063.4952 735248.6327 553701.8631 6384694.211 6467006.104 6551890.227 6503484.435 6387419.58
S-methylglutathione 844364.8682 888884.0654 261843.5034 891183.0146 695089.6552 1079704.639 262180.1944 231452.992 678762.4225 380239.5431 185662.3473 183503.6328 1586621.609 180299.7007 247369.3043 284410.418 830833.6553 211458.4343 497944.6441 305483.9042 198231.9735 155808.2973 161928.1592 152297.3714 525274.3998 862916.0623 1543087.982 690101.1424 414363.8901 503174.284 737010.8151 1667964.141 475259.1883 954644.4681 941182.6443 1350927.595 759500.2398 784289.8643 2794679.387 2863342.093 119965.0589 70231.45979 174983.6867 81309.14134 96534.8747 12985013.45 13389827.11 12237408.7 11833175.5 12379121.94
afegostat 3500012.775 3561666.314 2967642.254 2810195.365 3013955.418 2690691.581 5950570.943 6943746.822 2820079.196 2418121.606 2589442.34 2626052.794 6377896.456 7376345.852 5697578.303 6126724.7 2440493.453 1928686.025 4832414.882 3926104.362 2862377.088 2775805.409 11350154.18 11775264.18 7150438.404 4429408.378 4854535.163 5170063.796 1498315.065 1588716.078 4668739.738 997015.0007 6519633.962 6925239.11 2235419.478 2624353.3 12932502.65 17038184.86 9389505.085 9694763.7 264882.1352 320738.3463 79484.69204 255077.487 172500.9036 2877197.667 3053675.63 2976520.688 3187241.187 2628404.798
3-Methyl-2-butenyl caffeate 6539852.821 6153951.12 12941097.65 12149370.66 9519435.616 7220230.799 9515279.032 9211453.959 8322996.033 8361156.566 13116694.22 11779977.97 11551105.53 10294682.95 5896870.394 5323516.099 12636317.92 11459774.18 8935631.867 6012834.456 11560574.81 8539005.753 4816119.331 3574413.933 17389984.42 16155560.33 4520517.195 4378757.157 9779102.761 10034666.35 17715788.24 16267219.23 5284039.802 5497264.748 18541906.89 14592818.2 6003526.605 5516408.383 15971127.65 11895778.44 450272.488 247405.4359 115928.2325 383011.0918 355749.0297 2937475.69 2724767.893 3189065.889 3245784.188 3572207.939
3-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethenyl]-2,5-dihydrofuran-2-one 2512531.595 2599958.682 6629529.197 4570801.672 10492025.93 8508369.125 4160831.281 3250147.038 1338825.395 1427875.415 19071695.94 19195434.45 5879422.087 4923640.86 5748377.062 4781019.995 11022648.12 11729705.41 1811728.53 1583873.125 2732074.768 2245665.281 385132.0605 326694.1739 7070956.755 7296957.415 1715834.36 1521034.37 3511123.778 1516151.701 4224033.121 997521.9918 979281.093 802987.8703 1636878.466 1696765.12 1961546.884 1543260.574 2579560.042 2270966.418 64339.30399 54851.0387 41736.40111 45287.80048 44733.43968 1186810.118 1151223.455 1154215.934 1228351.468 1231523.235
3422 7316460.185 6116373.352 4436568.615 4105203.924 18129493.27 14932498.18 7495724.426 7174515.25 6844482.41 6105846.457 15446790.98 13470109.06 8292054.075 7254948.525 2949727.476 2564797.33 11795591.31 10772858.55 6877468.158 4904504.474 6447942.774 5479267.018 4588202.472 3721743.042 12394660.43 11383296.31 8245401.59 8124243.627 1536180.27 1403344.196 2396064.677 2242065.316 1794736.81 1555306.95 8956611.085 8991830.629 7686895.237 6470965.553 18456777.67 17937785.82 168675.4602 484489.2122 379375.8757 295784.7107 180322.7316 3561390.208 3660518.671 3905358.374 3671896.571 3691156.835
4-hydroxy-4-(indol-3-ylmethyl)glutamic acid 5660925.062 4967470.123 7724361.311 7467158.036 3784649.77 3246016.241 5906348.529 5468364.429 7705735.447 5679152.933 7184898.175 5239576.432 8335988.178 6788694.749 9178008.13 7213624.181 6117053.004 6044119.853 6150378.998 5531040.072 8379394.287 6102153.415 5237038.444 4482047.865 9872010.134 8801856.547 4238241.348 3975081.355 6914319.386 5688411.642 14055750.99 14185142.7 10878076.85 9938747.874 12454147.68 12223967.08 13330931.27 11380916.66 15234999.42 11857021.48 32627.18065 50778.73422 35713.3524 42382.63382 37154.19848 2778752.003 2817296.198 2320291.977 2078277.821 1926518.868
4-Vinylcatechol 5679810.161 5251099.272 11162753.41 9774960.609 5795452.493 5684595.333 6612192.777 5767273.914 8751981.713 8103519.958 8086008.917 6691552.16 6069538.334 5860687.037 11066077.89 9924105.032 7176573.115 6382497.137 7449193.652 7720170.237 6792228.888 6545189.951 6450624.708 5711826.601 10425399.25 9593506.677 5299290.824 5302894.383 12850987 10980879.69 18090780.4 17548897.76 11117850.48 9655146.797 17441815.66 16813930.87 12356562.48 11339598.37 12991766.42 10998145.33 772126.5042 76217.46854 783534.3062 763798.2231 719942.7795 5218077.934 5238594.119 5816157.714 5457053.901 5816790.696
5-(2,4,5-Trihydroxybenzyl)dihydro-2(3H)-furanone 11475602.34 10385742.96 17463033.61 16426708.46 8151506.748 7257794.412 12532572.59 11449407.15 11260102.96 10771463.87 7809416.144 6894778.635 8124308.824 7622347.969 12397787.18 11250876.1 7259639.577 6964110.989 6478348.098 6124669.861 13068789.34 11130440.12 9988599.342 9169735.586 15061819.5 15149285.88 7922282.546 7311719.237 14894254.53 12029313.7 13649023.14 12868718.46 13653862.89 12735580.72 18684659.47 17730705.7 13098945.76 11845468.79 10266248.47 9960172.474 72099.5596 63572.57827 190119.2973 76458.91416 71631.77397 4831023.374 4931857.016 5138311.721 5063884.708 4912252.885
3-(3-Oxopropyl)phenyl hydrogen sulfate 2230461.226 2104646.934 7115742.73 6617639.213 1886364.022 1678925.722 3309608.406 3285854.053 3614392.926 3648685.532 1686017.062 1627002.458 4732787.726 4951470.794 3677292.131 3430147.715 2140703.2 2137910.977 2845429.304 2871024.643 6095257.576 5662878.832 2205307.06 1946796.658 6616378.072 6093406.911 1802256.981 1930384.866 8607142.854 7758846.851 13512216.65 12449498.91 18372597.05 15277769.58 16733203.59 14645327.02 3670919.811 3427986.337 5833694.99 4699808.366 69981.51705 73939.38717 87062.46391 71462.49585 72171.29939 3164615.993 3108926.461 3520012.449 3521573.805 3553632.43
2,3,4,9-Tetrahydro-1H-beta-carboline-1,3-dicarboxylic acid 4509159.335 3955820.973 6678459.998 6851635.641 7176530.765 7472329.106 5059865.282 4644397.767 5667573.539 5297530.251 5994589.471 5487671.771 6213874.534 6491007.369 5427286.097 5591056.728 5544531.714 5289439.497 5619387.929 5372737.382 3266163.173 6424677.102 4581390.453 3927693.628 6589220.922 6593839.733 5001594.275 5312995.259 6529852.956 6532638.266 14029338.62 14161954.75 9938841.348 9626802.13 11865915.73 17947873.16 10772986.03 9408127.93 12217657.64 12403216.11 67251.77575 70470.8279 78366.89231 67770.08541 69917.88467 3527060.927 3515098.235 3728755.506 3919322.646 3748583.149
NP-005519 4035252.926 7487204.885 2903462.788 5993484.212 8457017.226 7161681.812 9768883.886 4839774.189 14298445.25 13837577.98 1976450.626 1877578.12 2219561.791 1439310.701 2502913.501 1963967.262 8348478.577 5446356.358 3711240.55 8805866.973 3945641.695 6267521.946 10518899.23 5483072.823 9812096.696 4494034.079 2934035.728 6213018.67 10038253.94 7252531.026 9944767.838 8737211.416 14095719.61 18558607.65 6785611.818 5980396.722 16543559.63 14654552.08 6883845.653 6625006.008 123525.0154 762662.4339 89287.10573 698777.2001 741033.7445 2008538.59 1910849.719 1680665.219 1927179.734 1901558.099
1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1,3-dicarboxylic acid 267736.3668 366384.4879 9349373.8 8757618.469 133547.4411 225280.2193 542264.5551 387182.2843 1186484.039 1499920.805 421566.376 108239.6497 458106.164 298243.0639 11110530.96 9820564.865 270877.1005 143492.4069 939010.034 1263734.013 880419.1815 644032.945 233512.9986 223551.9514 306931.8331 160426.8031 180605.7591 308677.9195 17780114.49 14076095.87 17373354.71 17273579.3 271039.1715 232110.7639 360538.5834 274764.143 264891.9265 289227.5659 604618.2572 562491.9648 72208.41764 83765.41172 108661.1671 32018.87896 85802.84411 995681.4724 1023242.231 1089942.218 969154.9111 1035034.4
Panthenol 9625704.855 10287765.74 12528361.6 10250577.43 9365485.875 11347027.82 10887292.13 8219552.112 7879494.817 10185813.63 5686674.601 4531093.095 5127459.742 7412711.515 6107872.842 3785239.463 5073519.301 4958443.245 6557148.047 5106750.802 8489638.456 8511820.956 12307521.02 10417872.49 8285500.632 8620915.46 9255534.057 10687859.86 8758406.62 7837178.115 12413204.57 9529606.841 17694315.99 17574295.12 11825974.83 13411324.8 10441523.29 10046250.27 14474175.41 13145676.36 2296574.235 2014754.82 2212885.262 2193398.135 2119138.534 4905514.19 4974824.5 4859573.648 5649596.659 4719037.15
3-(3-Oxo[1,2,4]triazolo[4,3-a]pyridin-2(3H)-yl)propanoic acid 2256942.408 2183100.874 3553789.297 3570055.607 3436433.444 3490007.152 3059624.268 2610084.557 3670866.322 3611741.798 4126042.607 3361763.262 2077169.623 2226953.095 3351135.402 2977565.548 2946330.442 2581008.852 2829568.361 2713333.861 3280588.529 2834195.65 2560262.729 2276031.746 3992365.821 4193658.661 2981427.973 2842746.373 3131445.999 3435782.558 17791480.35 17410344.48 14690897.41 14468242.43 16777813.61 17180697.55 13650839.28 10562811.92 13674362.46 14998176.13 45180.02139 49709.46515 48565.28743 47720.94335 45627.13176 2366157.197 2287272.298 2642873.956 3050363.963 2841359.604
L-Pyroglutamic acid 2371135.993 2409340.579 5759777.537 5135817.901 1773575.312 1750312.434 2647237.739 2443761.388 5157435.954 4376811.671 2012764.064 1679842.407 2809322.218 2570695.752 4979025.009 4381711.799 3094152.835 2841019.249 3516219.026 3690706.826 3939105.392 2976373.95 3187233.246 2780398.032 5562601.821 5317957.978 2096294.865 1594011.501 6126639.96 5277279.616 12814094.95 12154460.74 8842564.268 6617110.929 13494606.34 11439014.09 8061219.827 8283939.725 18963559.16 17706116.58 1146326.268 587658.8687 1913461.329 34569.08294 930815.4898 3021876.413 2754412.723 2240930.361 2610450.028 2830980.212
Buflomedil 529010.664 469401.0172 949726.5459 1236603.831 690568.9542 476002.7299 522737.9687 513941.0052 1190827.946 693851.3084 959883.596 884583.533 407781.8867 390925.6209 896130.86 394939.7048 1645856.693 1811533.508 980489.9484 700162.4046 501452.6594 308711.0187 410058.8564 410501.2416 428107.2635 472563.3789 1089105.679 1155821.177 1969773.714 1726880.946 12790902.1 17352303.36 4998732.018 3857456.319 4778094.433 4921290.075 5325283.755 4929937.573 4650579.87 4478824.355 80814.37481 70693.81157 77087.84874 100088.8227 62923.96197 1018533.938 1116405.861 1157264.49 1110752.782 959646.358
3305 2429030.944 2325153.318 10187354.14 9067638.591 3202175.295 2637784.671 3180986.276 2745756.561 7713187.92 6871698.848 3486220.547 3183537.251 2494400.088 2712924.22 10722563.84 9873192.05 3900285.759 3793719.101 3191032.669 3090011.704 3605149.914 2687444.191 3056607.606 2397881.234 5988367.046 4909074.35 2766046.278 3033658.662 12823214.53 10728665.81 17033084.17 14825461.62 6777245.275 5461414.635 13103174.34 13469654.45 11120038.41 10868914.62 6686513.918 5293041.325 606075.3344 1447010.687 666930.2248 565982.4415 1782652.26 3236308.297 3060469.878 3060955.679 3440812.434 3386215.064
Amipylo 2458097.242 166996.6735 3780566.415 3721356.198 2876373.702 3100073.723 328756.8197 398871.3496 3811804.719 4348615.348 328806.655 2532989.994 2592990.258 2025559.215 4065159.698 2570059.663 347929.4467 301546.9603 3471897.82 3554144.304 3126355.299 2492507.544 3073980.019 2541449.83 4997423.219 4181780.568 2292024.501 2221617.474 4604011.542 3692048.778 17046374.5 13394588.83 749542.9255 962613.2215 13321829.29 13037692.58 249903.0177 211241.3973 299338.9526 343068.6138 72512.35006 57560.80562 62200.87547 51977.15424 102433.7104 1462277.196 1512997.59 1845011.307 1559953.856 1719944.297
Hydroxycitronellal diethyl acetal 6972683.858 8165991.831 10719568.11 7263073.137 8516082.088 6743277.739 9001833.518 6968292.432 7916650.183 6002329.553 2523075.829 2182069.686 3221511.145 2944637.018 2367281.738 2069426.481 2679765.409 2304548.293 2855584.875 2100854.226 12155931.28 8890985.054 10023943.79 6432184.984 10032168.88 8633176.825 17581273.79 16446885.59 7604719.043 5848806.262 2788761.528 2414967.734 2850543.439 2581229.144 3380427.146 2764545.659 2784363.492 2113220.582 2732667.074 1969480.86 3435539.45 2967596.8 3402984.487 3282391.512 3670513.545 8440628.526 7700117.046 8117228.81 8514969.449 9490362.349
(2,2,7,7-Tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl)methyl sulfamate 4343291.675 3141910.473 3631893.503 3205666.218 7538117.365 5010600.66 2165277.136 1382074.247 5269304.172 3700590.764 339423.6131 467147.4197 2621480.445 2203300.093 2462101.249 1862532.756 2612610.92 2405839.812 4210244.535 2944332.217 2673214.253 1534674.646 855629.9409 192694.0983 5071506.942 4223683.997 4632111.534 4098026.844 1502346.693 1050075.139 7725436.611 7582914.626 7453938.645 6310877.667 10478172.3 10596604.89 5554975.815 4492073.991 26249838.05 17499605.84 40901.30229 23549.15221 57801.0153 26197.55313 32983.15976 2136746.23 2008874.666 2233462.945 2272942.665 2309223.121
Furaneol 1593863.507 1539175.138 1388527.851 1236321.255 3531786.64 2848423.673 1345592.297 2028675.608 1563891.944 1655513.061 1994952.883 1668658.758 1030971.412 1648196.104 1893570.864 1012408.429 2907187.017 2898622.543 1842190.8 1063595.676 1721907.542 1996847.31 3005598.672 2756061.622 1553096.953 1928340.926 3248539.097 3668887.446 2037252.545 796627.2765 3011812.578 3266805.09 16895109.84 16545489.2 2827446.549 3202129.505 8528602.86 8158828.204 3612029.523 2088331.76 575778.6169 735519.8659 1659083.742 1297831.55 560488.7051 1525193.028 1436594.047 1649339.859 1657498.056 1867084.188
nylon cyclic dimer 1324630.634 1077381.072 15316782.71 16291046.76 636582.5397 814346.91 1563174.263 1421572.198 6417231.688 5577957.158 934360.2146 797460.3735 7199012.901 6744375.888 9566206.622 9438169.688 1980941.046 2184698.078 4974492.045 4633763.638 690110.477 865863.0807 1167315.899 869777.9594 3208502.417 2915375.736 897434.7078 971923.6387 2204410.217 2462436.952 1874221.152 2127196.348 1267371.635 1339435.665 1630856.518 1512184.186 2111838.991 2137790.167 14373570.65 12804588.7 1491686.191 1486657.553 1580692.989 1316696 1285945.433 1977003.857 1924787.226 2243628.917 2119024.574 2258316.285
MFCD00046108 7230883.208 6212914.111 8706572.409 7548173.671 8686090.017 8193904.673 9809381.694 7359444.255 8381114.984 8727909.948 6190336.109 5027769.8 8590174.808 7618454.72 5027435.526 4844409.18 5930108.778 5879631.414 9643737.943 6761988.84 8789279.273 7849555.417 6628112.855 6793323.44 10483292.44 11367729.66 5031352.594 5079371.354 8019252.192 6417185.91 16959142.51 14636902.22 12931789.06 13028842.12 16838917.14 16272112.71 12330043.21 12840669.54 12003651.31 10567323.27 1661962.896 1332002.869 1872588.594 1626814.59 1172265.221 4128116.013 4118892.138 5248367.051 5696417.522 5103098.999
Lophocerine 3929616.548 4608351.377 11308375.63 3754286.158 5294366.011 4826099.705 5958532.181 4830397.899 4008294.954 3226476.023 6586683.166 11275136.98 13122369.26 7360570.187 7565781.314 4125627.78 17439942.43 6701771.902 8254833.53 6979885.763 4832539.361 5599019.576 6332752.832 4054278.1 6488585.323 6747652.776 3614837.47 3678680.802 9154539.678 8700765.753 3659143.258 4072564.798 3260268.176 4090170.655 4584720.062 4321564.961 2404301.77 2243098.764 2635034.748 2906684.272 2706384.126 1594413.182 2317812.16 2252408.678 1916867.047 15252552.47 13225739.77 12568489.14 11848409.62 16497780.37
N-acetyl-9-O-acetylneuraminic acid 5631106.732 5511628.726 1576420.958 1370183.958 7705490.73 6923920.354 1972994.216 2032073.949 1942741.038 1599434.916 16039377.68 13444442.2 3838895.858 3289565.86 1306242.289 1439855.532 6135083.143 5811426.394 2065366.869 2011687.1 2290367.614 1886925.139 5077710.264 4283865.584 3139630.394 2887364.859 6603787.88 7163679.112 1965097.607 736073.9852 4726672.326 4194798.055 5156136.37 4436292.437 7046725.381 6621628.881 8054012.517 7210618.784 4323240.419 4068890.684 45291.18958 69263.8499 80768.86351 30296.09029 32553.66421 5162808.754 5361445.715 5132020.17 4765228.069 4799819.539
(2R,6S)-2,6-Diamino-3-hydroxyheptanedioic acid 3227188.547 3750366.359 6136880.685 8000512.217 9025974.2 9908598.132 8892070.103 7041274.593 14084654.5 8752504.984 9748687.233 9053470.908 7295620.399 9189761.07 7884622.862 8151147.611 4214710.92 8024222.472 6848257.879 7786555.447 13698125.56 9938328.589 13005511.92 11965863.2 8612670.8 9437164.307 5080408.824 6017819.266 17210337.23 14801503.47 11926043.29 12495750.64 14636731.64 13675815.7 5785495.705 7207410.764 11160357.75 15488085.25 9671898.832 9333663.169 357095.2077 132204.3912 223590.4138 232751.664 159755.8432 2820889.809 2673204.848 3055710.265 3034767.755 3335441.126
methyprylon 1938026.797 1794601.805 3676144.58 3399863.151 2974062.555 2467250.177 1773133.526 1374931.955 2627113.785 2634207.691 2541327.175 2670291.714 2574942.907 2502112.637 2395627.578 1991228.396 3105554.389 2899912.135 2365598.737 1747506.237 2698731.018 2057706.415 2049059.877 1945746.7 3103775.636 2953619.385 3269782.045 3220059.342 4409565.782 3731166.853 16922266.22 16242979.92 7746101.08 7282260.582 12007172.96 12252014.07 11335579.34 9830943.172 9745348.332 10574581.13 31591.93468 43442.1971 37899.89 32782.10252 52994.27593 2093249.357 2134516.005 2043536.11 1877200.871 1968394.562
RG7900000 3864083.569 4710172.433 4044114.96 5767604.71 3047395.786 6992620.461 2705370.169 4419627.778 2794997.147 3887378.362 1359687.577 2520276.288 2173903.267 2090790.576 1138081.848 3321423.435 1878194.315 4288213.025 1561249.225 5761826.686 4005149.003 3851150.876 2821271.793 4797545.674 3613809.586 7882587.926 4413312.196 5766591.295 3487916.237 7615965.05 2192140.087 2356715.265 1753031.996 4631173.538 1727973.502 2372745.631 1973539.031 3260711.728 1302191.642 3645042.431 1980410.015 4499084.147 1859194.857 2117486.199 2169853.081 15454023.7 14706564.49 16290289.02 17003427.25 17493399.36
N-[3-Carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]glutamic acid 4879766.907 5111616.158 7133752.685 6076163.165 5492671.671 5942502.528 6376098.833 5142290.776 7029886.052 9293161.901 5311558.655 4420213.799 5416196.703 6096915.221 4917164.541 5584434.397 7778820.747 8258625.224 7235865.471 6949935.444 9365547.44 7634789.472 10366855.5 13410276.13 9644911.783 8988370.77 5371194.377 6721338.69 6676539.299 7085657.199 9468788.983 14800512.66 16976590.57 15962471.82 4868336.515 4343380.489 13559133.36 12088958.58 5865802.087 9750657.506 122140.3186 129989.3679 135208.8471 122575.1882 123746.2872 8704348.033 8301812.88 8274777.756 8709048.057 9081512.143
BIS-FERULAMIDOBUTANE 1214127.238 1123850.496 2218960.939 1907696.083 714306.1627 525529.016 1011170.57 790841.8218 1594027.129 1515752.841 368852.3893 324012.2211 941020.2418 925527.1744 1549576.054 1168702.077 683430.0891 647760.4253 1065813.253 854134.9318 1292344.632 1279577.762 1168783.553 922590.2162 2247638.746 2051039.935 593959.4717 632882.6556 780110.89 531383.4837 6372165.054 5485301.921 1583144.572 1625357.5 4782848.286 5310808.481 5236310.763 4678960.73 19623860.42 17158225.93 33364.41706 32235.52537 41886.27124 29590.36352 30324.20653 926569.5609 930599.2255 998636.2058 928710.6835 980482.9924
Allyl (2Z)-3-phenylacrylate 8401800.042 7776556.868 4308411.182 3628349.043 9803149.73 8517021.877 7109921.477 8233295.85 11007107.66 11518577.49 7881506.505 7753476.854 3576945.879 2600744.271 9923167.793 9217094.218 7756510.793 8557248.464 11036067.86 9792731.865 3001260.135 2314744.496 9161203.907 6258845.913 3824839.621 4462356.071 7387924.227 7686163.093 3870888.91 3562595.277 7551054.11 9349199.134 9127748.352 7997759.499 10571283.79 7567477.91 18509127.88 16119697.98 12777069.91 14876672.16 80513.26519 90723.70846 61332.63814 53050.73568 89567.49761 3203702.329 3046044.635 3253272.455 3710629.356 3468462.931
8-Azabicyclo[3.2.1]octane-1,2,3,4-tetrol 7170498.88 2057883.551 4326331.61 8770777.352 2486438.261 6306660.53 2735096.134 6915812.235 11623870.56 9420748.337 1865736.744 1276074.144 2977631.751 2168369.106 3233191.627 2453594.683 1981104.301 1474084.348 2711194.887 2439254.263 8047459.012 7961952.704 2451210.284 7900703.583 3765507.04 9141777.972 6229936.309 1758605.559 4424310.975 7833049.233 11035544.28 9106428.935 9111854.077 8482158.427 12094287.09 14231394.47 12320639.93 16376453.36 9337700.075 8729078.277 1306912.761 284725.0807 1364454.36 283596.1602 275653.9844 1775351.06 1905070.917 2216053.792 1575028.868 1955710.407
cis-4-Hydroxycyclohexylacetic acid 5988535.524 5977670.783 7415904.665 7893230.532 10931500.72 8039596.323 9183553.464 9189053.5 8052518.059 6588087.483 11065317.99 9865173.058 9133366.399 9508745.372 4281266.69 3754839.588 9977279.322 9775857.719 8714581.225 5800388.351 9858588.291 10104814.31 5609164.628 4390359.283 10516019.06 11562151.74 6686987.573 5725982.018 7533017.055 5943528.542 17245792.63 12433723.53 16295943.57 14482823.25 13850928.29 13905922.93 9216434.176 8812319.292 9724959.227 10219266.59 539611.6141 1546003.809 422442.1999 2050035.797 2183933.376 4430344.925 3878344.921 3975067.637 4172043.329 5131362.73
milipertine 3369348.074 3094042.417 513628.0543 515145.1645 7143767.032 10030395.3 19878895.45 19719444.84 1182937.936 966615.0601 255619.9042 2236117.371 2794946.542 3415154.657 583880.3741 716935.6574 1909946.144 1331764.489 1628268.985 1118604.044 8039479.017 6957185.12 4877168.659 4275699.337 471724.3945 484155.6753 7306327.662 7406534.388 883015.108 681931.6681 902685.4516 808517.5228 832047.875 1331346.79 5388223.63 4737509.044 1446192.046 1280162.408 3367917.482 2015239.309 30137.91948 17806.3439 50722.99641 19569.45479 23118.26072 873580.8705 836184.397 528772.4075 872890.9785 718563.7325
(5S)-5-Benzyl-2,4-imidazolidinedione 1595237.271 1837376.342 3970427.376 2344692.173 1803345.331 1524678.163 1467043.701 2019493.462 1696250.628 1296610.169 1582830.054 1082759.891 2462347.763 2070422.199 1201480.599 931863.6237 2052991.238 2275211.603 1276772.561 1254699.094 2741965.357 3059505.712 1881581.397 1765286.07 2102451.26 2337125.958 1213471.499 1256185.196 2863996.487 2311111.122 12340972.85 11998556.96 3493651.577 2793000.799 16819040.46 11679143.1 10446846.64 9391299.079 4645800.763 3826900.337 29036.25899 30546.77878 44434.49176 30681.34872 43913.22692 1206343.533 1235213.343 1369673.67 1365315.535 1311168.797
1,3,4-Trihydroxy-5-oxocyclohexanecarboxylic acid 545031.8506 648680.5066 804834.0408 751263.0322 568021.6919 477573.4336 1758354.42 1445404.151 519259.753 660343.7961 17672435.68 486731.7104 541797.8409 1422231.652 560452.4983 907930.4495 566082.2424 2468548.754 1593253.458 551850.6899 752470.8424 1175803.431 631730.6131 608223.4206 737408.2159 656458.3855 489227.0343 5105406.159 855643.1308 568506.8406 12137792.25 9836744.53 16144139.37 964184.9573 6507077.874 7318079.262 15121294.44 12246394.66 5440247.709 4392047.247 138262.5653 237160.8014 158942.3491 151061.1916 156578.2126 567213.7784 1219788.369 1301449.437 1171394.778 1436605.76
NP-005397 2846150.952 2328951.787 1550532.121 1335710.764 7480351.921 8342869.947 5217123.927 4928606.45 2321240.589 2211044.213 13682402.02 14308971.75 4247330.298 3315529.236 378730.7701 753447.3006 4125702.07 3755507.697 2589407.424 2066937.392 2555958.766 2300085.277 470862.9935 687938.5852 8861856.748 8973639.319 851482.5389 973042.0939 1416353.963 1189679.844 2627509.105 1423427.672 1233346.909 1539507.077 2550143.274 1463487.936 1644108.009 1595281.657 1728712.984 2473393.157 275115.9283 102244.6068 216573.8288 245113.9262 253277.6775 1043848.77 995973.5546 897244.1058 941917.2551 1020918.514
(1S,4aR,5S)-5-[(3E)-5-Methoxy-3-methyl-5-oxo-3-penten-1-yl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid 882434.5934 1159622.869 6692241.093 7009781.228 7950529.262 7509094.871 1767043.32 1776428.138 2210259.186 2182008.402 8053458.508 7747671.416 2412082.676 2283948.461 6408438.975 6935610.482 194056.1196 184650.7559 4917331.119 5050031.158 2287011.046 1551770.44 960829.853 719525.3191 2468782.539 2373500.198 5333679.24 4934068.494 16906495.09 15658322.16 1766328.365 1525323.621 541271.8249 358582.3642 3461946.12 3618588.594 526368.6728 482724.7932 890158.9245 1491717.727 35206.5938 36563.98395 43272.44356 33419.48018 34000.45745 1529603.313 1673160.991 2169804.769 1697374.521 1835276.196
2,3-Dimethoxy-5-methyl-6-(3-methyl-2-buten-1-yl)-1,4-benzenediol 2979754.109 3246425.576 18426012.29 3670617.745 2106659.238 1637066.578 209332.3357 1449086.21 2277545.123 2321482.945 1164962.907 796055.4448 811647.0216 831514.8563 2868641.08 2551167.837 1792027.176 1980799.756 6164288.612 2753481.383 9290835.786 8624161.808 2184945.362 2065138.397 16028517.15 742703.9028 793799.4612 875932.519 6263094.352 3203714.316 1405796.826 7432897.14 2094815.058 2048623.648 3067080.894 3273141.363 5167664.237 5380098.1 5713792.502 5608250.445 30709.24854 1070075.301 476904.8234 741923.6706 176052.4875 482445.25 659088.4586 924348.2292 936451.5744 764518.7479
LN 15092457.33 14981424.98 7032923.626 7265564.859 9926042.852 6997593.44 6051637.823 8708796.262 7251600.362 6320050.433 13345393.11 12332857.73 8576971.938 10106301.55 11426927.23 10557981.34 6020254.38 8862478.379 7720317.016 7526514.244 9437493.034 11419782.34 17864483.39 17787925.71 11530647.98 13034171.37 12257081.15 8223107.114 1843569.869 2284172.695 3735606.233 2918705.063 2855471.941 2651415.165 2534634.457 2857879.931 5014041.253 8921738.369 8197378.108 5650768.736 363982.9204 48058.3328 525483.1557 114647.1248 207148.4062 16250934.47 14750710.06 12303903.42 10338409.99 14425332.47
4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone 4846926.35 3313918.747 6393758.958 5530856.719 4627606.315 4160903.399 4915766.874 4391714.379 5522825.957 3719859.122 3273903.644 4751063.471 4363621.028 3655488.584 3912760.965 5827357.29 2365413.077 4679549.047 2658562.504 2915303.326 5302942.802 5039565.442 4937476.03 4668371.313 11542338.01 4806697.43 3086972.61 3270031.749 5038080.462 3973159.66 16519084.64 17065791.59 10445403.09 10588325.49 9222546.586 13854244.17 1374413.139 6639239.063 6085896.17 4624184.355 56047.62046 95481.44639 60979.65622 63216.10937 71754.17204 5216500.3 4088723.42 2229652.218 4502744.995 4282054.458
Indole-3-glyoxal 1187546.62 1281035.436 5490343.66 4966781.956 1986631.41 1630618.846 3001545.368 2868870.119 3802059.137 3489575.692 1774452.551 1702305.097 3510188.593 3629997.878 2543613.236 2346364.944 1862869.108 1737758.914 5538914.576 5582343.846 3517302.231 3308696.831 1288099.022 1181435.865 2377889.771 2669241.742 1679380.285 1401349.981 12077039.04 12994450.01 15275203.76 13463261.78 5288702.325 5465830.204 9389049.222 9562342.202 5849836.607 3589561.273 9724126.349 9109612.835 177550.3912 97634.14592 267640.7799 98381.25875 177126.2978 1933703.621 1866233.369 2020055.197 1943909.822 2101223.077
Ro 20-1724 4155392.83 3814456.004 2401135.049 2042893.561 1753027.301 1451523.698 5780140.752 5236099.069 4400288.727 3698129.425 5189897.65 4494949.386 3197717.05 2983676.829 2400103.414 2086337.826 1478507.55 1364806.798 7877115.954 6406006.45 5328070.254 4625411.174 4081214.595 3029582.662 5496988.095 4921642.163 1443552.302 1373145.753 3786914.695 2837554.255 14692037.57 13776753.11 5251999.863 4969359.508 11206854.67 9979124.483 8727177.241 7877921.604 17659053.85 14330543.53 45383.83981 46043.21012 56898.79303 42702.07158 44147.14337 6367391.205 6338902.722 6153297.295 5930811.037 6259463.073
arg-ser 3616438.601 3483360.408 7979039.864 8821276.024 6940682.599 5827106.598 2834189.313 2777550.723 4833989.285 2808732.581 5347927.193 5687885.569 3658997.71 4014815.909 6499123.884 4776690.627 3948647.35 4380578.427 1225761.857 1312055.07 5268361.913 5539691.463 752403.542 3633548.664 6520324.143 7916124.098 3672761.469 3625103.189 4999436.482 6266181.562 14519789.13 8092750.611 16999843.56 15459371.88 8776182.189 8936827.922 9178186.18 8836589.505 7109939.335 8125951.431 70034.99085 59474.38787 85711.59967 62607.01788 68705.59307 2950088.726 3010295.687 2956184.624 2929372.414 2853613.15
Purinol 4254925.671 4314135.7 6800144.055 8255282.355 3187162.936 2591537.441 4738297.861 5295586.858 6766905.431 3169640.892 5598677.4 3627265.911 4699592.529 4059503.153 5491908.995 5122118.282 3178497.021 4006978.196 3429001.347 2881275.761 7944421.898 5818437.074 5774105.981 3880743.02 7885262.568 6535232.931 3300783.905 2994300.397 6916893.699 5526234.445 15582934.8 14296773.88 8350593.253 7709203.422 16339550.31 15708509.29 11267122.23 10887625.97 12149849.81 11063669.32 33818.0776 39116.39177 41939.08748 33708.87686 35502.72753 2775639.98 2745918.495 2824629.23 2779825.49 2883960.499
Perazine 2709753.878 2945886.934 226497.3546 268824.5296 16526987.55 14657140.55 5493422.001 5822652.595 235462.2027 221114.3168 11730526.49 10274396.57 4808004.649 4347021.591 171138.2062 198553.7803 1297905.392 1339948.508 198909.1918 191062.2672 3989712.186 3271914.595 3830348.874 2979607.876 187736.3469 243899.7217 4419254.138 4545281.386 218804.9633 193017.4279 517296.8948 505056.6136 461869.4159 629087.8004 569799.1039 555525.7312 613676.02 501080.6581 734038.6167 671481.7856 1784211.802 1694093.121 1661483.503 1793078.145 1763945.842 621282.8194 678238.3686 772336.4322 515234.8416 667904.3501
3-(3-methylthio)propylmalic acid 8544091.606 7766371.069 6333406.484 7166718.466 9252390.77 8362757.483 4539167.719 4707877.446 14958990.3 10600961.17 6635351.44 6580336.368 3529603.317 3176863.906 2139930.745 1742406.227 2544874.055 3277063.009 9138959.999 7200560.811 2958402.633 4104571.735 8129371.179 7630333.108 11277205.2 10644013.63 6977701.522 6358227.825 7957021.894 5293302.04 9440353.982 1849700.906 6043626.874 5222652.753 744895.9554 596367.8122 2615407.265 2043579.945 9834701.419 6734077.683 387921.93 74771.03117 67423.92991 67726.978 472500.5562 3655948.802 3399180.932 3423445.363 4039004.486 4008874.726
lys-thr 896765.972 842929.7032 1292923.801 1084414.349 1108003.237 821934.0166 1160563.251 1254811.237 1978097.561 1824592.109 936896.3651 565942.9745 672820.717 678995.9067 705136.7601 748786.8815 881421.6538 756735.4229 1079881.308 1128073.907 1065742.207 951363.9779 1078294.304 750409.4469 2002531.444 1341921.874 2540463.117 2369428.097 1379795.697 1381090.202 7298682.8 7067773.399 5357144.468 5530110.712 5175649.569 6231748.504 7677072.444 6502341.612 8454667.746 18078062.46 50942.66158 281641.5176 60950.67755 49498.34294 48991.41584 913288.9746 983244.623 986896.2819 730676.9893 877717.112
allixin 11236030.71 4254040.135 4150076.13 3838126.438 2979443.935 2602337.546 5808629.131 5171081.964 5019449.09 6284143.454 4261170.323 3031968.054 6007920.196 5739000.483 1835900.903 1459729.639 15807061.41 15812949.28 6645999.386 4871754.725 7658905.442 5009548.785 2607796.398 1860219.775 8305735.792 7646641.219 1632137.636 1707174.037 1497924.88 1508453.039 1146601.515 1233416.016 3271230.352 2493488.847 5788282.432 6802747.131 3335056.299 2915258.811 8553781.346 6266132.473 929725.9642 62620.93819 953130.0345 928341.1665 894149.0273 1992240.319 1815571.035 1645818.74 1753091.511 2019210.266
(2E)-N-(4-Aminobutyl)-3-(2,4-dihydroxy-3-methoxyphenyl)acrylamide 4773133.828 4127660.328 5403074.005 4153395.486 3741817.159 3641608.868 4224763.661 4178727.561 2945584.194 2700761.782 7620602.95 7100823.854 5016801.845 4368736.329 6682410.004 6241277.161 6620761.764 6685803.082 4248152.647 3678409.615 4637485.697 3673698.591 3497103.36 3030568.007 4324776.356 3908031.499 2710707.227 3279996.54 6283526.928 5870613.378 531706.6916 563130.6096 16199455.94 14371544.08 616502.4114 512771.6677 519397.7259 560133.4229 552311.7543 605853.4741 26782.47032 26401.59506 32218.07004 26410.74793 26390.1789 3553513.282 3595517.036 3621359.295 3318580.275 3548483.563
Traumatic Acid 5353488.458 4600590.192 8948343.722 9772901.815 10423942.97 9073664.837 7016915.548 6893525.29 6105552.928 5342198.384 5484064.738 5230105.811 9902981.662 10323032.4 7365605.137 6923463.936 4988410.693 4793098.768 5497138.797 4814871.035 8279528.568 8163338.637 4711697.298 4717894.285 7963451.167 7168558.235 8795610.213 8164514.978 7861345.468 5696703.606 14287976.08 13326580.14 10830407.35 10973909.34 15627040.01 16488197.41 11028177.66 8838502.764 16783189.27 16973580.6 756693.8882 109861.7414 113149.4576 44894.63045 140634.0396 4027927.771 3909900.643 3658614.706 4091580.887 3899224.832
3-(Benzylsulfinyl)alanine 2816951.539 2883704.627 3138328.987 3490319.1 6183857.691 5604164.697 1958714.65 2165805.59 5112312.615 2566669.675 5550648.573 4083440.241 3438870.857 1493541.289 2086821.259 1516907.247 10497280.41 8048308.776 1007929.63 816061.8766 1237197.945 833194.185 831087.3885 847231.8137 3808401.796 3581359.819 4264683.246 3650043.549 5405276.844 3560674.519 259097.7558 1810726.788 16240724.45 17226484.59 672085.4435 633233.1228 511093.2157 831693.6181 496356.4055 382720.039 162301.6153 91321.52495 75901.22491 112659.6286 70010.51121 4621233.175 4392959.339 4774481.743 4246953.47 5177944.595
2-[3-(Hydroxymethyl)-2-oxiranyl]phenol 6589767.774 5685020.504 7797862.397 6110776.601 7740313.003 7641619.114 6758825.669 6024573.73 10569131.2 9447520.095 10661398.88 7998307.308 7463875.393 5959664.923 6318097.608 4419918.504 8812245.626 8118521.126 7879544.332 8958635.688 5947080.443 4965592.835 7079071.697 4764651.004 10712083.21 10008897.71 3947906.953 4348058.858 8596703.902 8429399.677 7748787.101 10243775.78 7988774.331 7931800.435 10142370.66 6595648.105 8888742.154 8317950.129 11228991.83 17489636.77 438789.6662 307225.2008 412666.2647 58774.15566 409983.1836 3327254.65 3188339.333 3176505.739 3430428.526 3430632.867
NP-007065 4802179.247 4503246.96 9859374.251 8628036.181 9015900.126 8281302.224 6628628.772 6814070.223 5632329.619 3895016.938 2394370.921 2392419.86 7751082.28 6876404.355 4388983.728 3549333.375 5642784.228 4765888.817 6271371.114 5659708.967 7093937.862 6452025.931 5106358.672 4771441.045 5543738.139 5553881.115 2494678.617 4080232.663 6771318.515 5108145.538 10727962.25 12074196.3 15854152.21 15565852.03 11421018.42 11092394.4 9824760.556 10123088.93 6982401.362 6739385.779 2614323.68 3310856.51 918497.6744 3132890.546 2741880.942 3896914.398 3999822.789 4413591.386 3917774.588 4200911.285
1722018 2941808.934 2541471.311 8834540.715 8788908.193 1390226.208 1197010.707 1459408.058 1683489.567 4919791.74 4101877.607 2173273.556 1986664.325 1756464.766 1713042.054 14441408.18 10550664.58 3135851.524 2660501.102 7088669.583 5784588.751 2021842.342 1795015.052 2010497.219 1770144.312 4360547.908 4835089.091 1142531.383 1018190.632 6381610.853 5538642.397 15183665.91 13759850.2 6541363.754 5536071.115 11843182.53 11681062.44 10110419.74 9386646.741 15869330.4 15504174.56 66135.4548 93823.62108 433052.8952 281483.1434 302338.9848 2521767.729 2510425.984 2106361.04 2345503.506 2133856.422
2-Acetyl-1-methylpyrrole 1953023.129 1995256.468 3611114.808 2728944.209 1228609.693 1043567.564 2472891.292 2099549.166 3408566.347 3226596.272 1195448.138 1277341.862 2777207.367 2162653.063 2534790.342 2918775.934 2650156.728 1883038.707 1743616.059 1102594.987 3022680.848 2690522.339 1902765.611 1095289.734 2729872.744 2559784.658 980530.2044 1349653.688 2603458.319 2184657.368 4714126.531 5552708.926 2669138.094 2073610.428 11644040.4 10487187.31 6669778.205 8446468.788 13445814.42 10700584.63 64557.21853 108697.2262 169736.1411 202671.1773 175509.8848 1628707.875 1970405.862 2531607.257 2279164.13 2052954.595
1-guanidino-1-deoxy-scyllo-inositol 5696428.959 6296161.388 7755063.414 7969133.803 6309749.978 6027286.01 6210918.807 6661315.199 6896858.284 7647411.84 5319279.277 7109152.564 331826.5628 6709549.496 8477351.327 9489808.514 4891351.626 4340713.024 6171354.133 6476297.066 7282529.984 6903797.549 7956475.255 7341757.887 8176281.427 7124577.247 6582173.495 6546268.367 9312473.257 10463216.25 745731.9965 891174.3252 724704.0025 13141852.27 968563.7177 854856.7373 871602.6712 15665073.41 1892812.158 1124920.477 34877.12553 35962.90602 37591.82382 34142.81361 42999.96913 8863111.504 8763705.464 8870977.042 8161166.728 9067108.667
Cepharadione A 61325.46767 104212.066 6073499.944 5135343.844 66128.02146 70344.69356 1006520.207 704235.7649 70385.71548 67878.83073 2251415.055 1728628.434 2713891.105 2109651.226 2698593.52 2144543.682 356899.1864 361962.0417 3605035.802 2652930.227 611850.9014 540997.5807 63555.87499 62586.34325 7951668.313 7223681.03 66519.53134 67864.31202 3760464.398 3207190.064 14900482.83 12587072.78 4955863.416 4380929.517 14681809.24 13440348.68 2398288.599 1953853.966 17430163 14866057.24 92014.73497 64897.30461 74368.45457 67332.85018 67353.574 988113.6902 1021010.414 1140256.102 963852.2195 1064265.206
Ethyl furfurylacetate 8462178.5 8939247.389 9347421.581 8904115.349 7464489.188 7957089.6 8393750.714 10405614.14 12476637.41 11805393.22 4820807.696 6759777.521 4785124.243 4517166.612 2232798.301 2820247.776 5368529.258 3649999.068 8197185.401 7047144.733 15399562.6 12518143.72 13610036.88 10865191.08 15313992.42 9423527.248 11001099.92 11089194 9890246.761 8959909.482 5243332.142 7437397.223 5413364.22 6837094.231 4499593.165 5363667.968 5505873.048 5543739.922 5381041.37 3809218.88 1989566.962 1847155.23 1519758.998 1693003.336 1654287.989 2412529.383 2582856.57 2711242.126 3014854.639 2360700.877
Methyl (3aR,5Z,9E,11aS)-10-methyl-3-methylene-2-oxo-2,3,3a,4,7,8,11,11a-octahydrocyclodeca[b]furan-6-carboxylate 6698682.978 7161469.404 13148698.46 14780120.2 11404143.12 10579991.07 9756682.533 8625819.076 12008129.45 10982857.64 557057.5628 1162096.99 1187264.276 890788.2629 980552.3203 1014871.786 7276272.558 6503446.923 474414.0183 1367261.638 9676444.149 7996729.787 3737667.74 3232821.922 10628132.85 11971092.83 6528686.782 6308198.861 15561933.39 11370615.39 1396706.925 1394683.009 6857416.575 5977030.505 2345698.675 1004391.463 2709152.265 2392787.583 1944124.96 1579851.976 64846.25845 69382.80336 79294.20439 67786.86524 261213.9679 2667671.292 2822635.065 2451457.046 2066521.306 2324477.772
aceprometazine 928013.0215 751836.7566 4951195.439 4069168.508 1864872.182 1708978.67 1326343.53 1290329.925 1825912.625 1489011.033 1269947.479 1171558.21 2688919.058 2828509.535 1409038.023 1064846.251 811421.2181 853737.3695 1239839.746 1116524.085 3149155.327 2498422.855 845497.5091 545434.8672 3495187.29 3225524.074 1716306.772 1666027.881 4819026.842 4838767.842 14432473.49 11867143.58 5123544.304 5176027.637 16615923.28 17503775.97 3143930.116 2645633.038 3475499.356 3926226.962 38329.79067 31330.48786 51881.44744 31598.49449 36199.57185 1807520.238 1630158.347 1211479.155 1335991.817 1684757.29
DL-a-Aminocaprylic acid 2090497.647 1979716.337 2940843.897 2799846.026 2225353.193 1921913.648 1939108.22 1662299.357 3937782.804 3878210.32 1451472.6 1372157.751 1890782.467 1683534.756 2871206.39 2383304.256 1687514.584 1631029.594 3101498.843 2972120.609 2328201.422 1851187.155 2743965.362 2046636.259 4165619.301 3996400.184 1692030.509 1600212.337 3422538.883 2878002.692 10346290 9393746.881 4398692.732 4178122.561 9444273.236 8312517.6 10497045.99 8465599.69 16514779.73 14771659.8 32801.36461 44479.9025 54864.014 40291.9958 36321.28039 1429346.258 1454960.203 1612738.8 1518523.323 1546584.695
Cyclohexanone 4920460.213 4947972.793 4070374.511 3868313.73 3686882.908 3368764.551 5845176.52 5600051.188 5656822.085 5350795.349 6213349.92 5509732.973 5342931.353 5036014.796 2174196.689 1816766.259 5448997.104 5360745.6 3505675.036 3515508.404 5962414.087 5264510.318 3108242.492 2471794.724 10573658.95 10506462.13 3151300.735 3187778.461 2914958.159 2309193.098 8847126.058 8516453.427 2262229.437 2283112.462 9583456.58 10236849.41 9619277.426 3191731.612 13706524.63 15686143.66 186021.4725 176113.4553 653427.9059 712755.0954 697615.8564 2237444.001 2740324.654 2507479.524 2508366.63 1824147.849
Benzoyl-y-tropeine 4079732.734 3936502.083 3680114.229 3296302.862 2333642.683 1857654.383 3488046.434 2999487.906 2071897.165 1874574.367 2177587.749 2179635.136 2358848.204 2185464.159 1922126.245 1655430.855 2039007.414 1890950.691 6267252.493 5524505.67 4253390.408 3858313.732 2721578.287 2159415.056 3042089.706 2961480.112 15386033.53 15425634.51 1805556.089 1575654.651 3753651.54 3417899.854 2689891.037 2450536.447 3351131.352 3185687.481 3689423.144 3129742.43 4015749.273 3533456.574 95469.45502 91880.39184 92204.18127 142483.0023 75067.65372 612055.7534 626977.143 686798.5421 600209.8549 658280.4927
(Z)-1,3-Octadiene 2900010.596 2832106.403 6400148.341 7057862.97 13856864.55 14425142.46 9121270.117 10067673.93 2216201.308 2311501.44 9280573.273 8182311.975 15570164.74 13174990.58 10072292.22 11591453.87 2926406.145 3066295.555 2352618.243 2190720.647 6190291.325 5744423.463 2957475.405 2703114.134 2532693.205 2415886.911 2051231.728 2306953.016 4637095.756 4192927.151 4302236.021 4136025.677 9093246.877 8039090.958 14889194.99 13533405.94 4823788.265 4227518.779 7883533.02 7849822.77 710978.3789 499862.5651 623365.6796 653835.0675 635909.9075 1206161.593 1156546.999 1111852.797 1047692.677 1210118.595
Lathodoratin 9953704.152 8970053.801 15112205.25 14254664.54 7215351.441 6524886.893 10503407.52 9463102.609 11079951.38 10602221.28 6649202.232 5880058.087 6918158.368 6376540.572 10630241.89 9520907.516 7104024.156 6817219.069 6348070.347 6017228.204 10814344.1 9333052.603 9800189.046 9030790.984 13900863.97 14020717.24 7300036.603 6765769.857 14202868.27 11618126.36 12329839.78 11687410.76 13194724.39 12501627.09 15715418.04 14763334.36 12820755.87 11597216.67 8864149.176 8208214.419 43455.42388 30965.99878 38494.56291 45356.08951 41242.34708 4744597.971 4824953.862 5014210.6 4951668.72 4830335.99
Palmitoleic acid 9632992.209 8881266.852 11752712.95 8636087.553 11536187.58 8608430.355 8900617.212 7859341.608 9540610.952 8237475.385 3774838.329 4443268.987 4778953.741 5150729.534 4345048.5 3809088.755 3939052.979 4990383.641 3385815.622 3715385.796 13921208.33 13336078.87 14124787.47 10699363.06 9932479.156 10541215.43 15678451.13 14016997.07 9345313.236 9169302.615 3954851.914 3381076.436 3545274.234 3869372.077 4589934.095 4098522.832 4026226.475 4132250.742 4669377.995 3465414.118 5061379.301 5100906.234 6515770.572 4521375.277 4870655.551 9726588.405 9465859.527 9807644.458 10100345.24 10237080.81
3-Methylthiofentanyl 7363016.401 5399154.053 6500314.778 6822712.471 6565378.17 5323809.849 2421118.878 3633625.466 3458756.388 3571307.575 8993098.925 8599880.951 3103978.142 15273328.22 7422234.129 6293578.354 5421034.84 6410883.262 1614166.235 2448817.379 12138276.18 10156620.23 6091847.295 6457694.22 3809751.056 2847275.537 3428147.768 3399714.913 6336811.7 6639402.228 8962703.634 8568926.11 4001299.016 4125935.393 5770230.474 13925819 14309743.82 12170978.53 3914907.979 1196527.567 30229.37477 39715.71084 28039.08704 31634.17581 36926.5557 273214.138 2909834.498 2988123.198 1871977.26 1699933.591
Tetrahydrocortisone 962536.6429 972688.3923 2389374.105 2888315.278 2035865.465 1861420.728 969985.8952 933688.6399 2682695.022 2826068.471 1404195.669 1547092.2 732236.5543 684493.2226 2150928.437 1702705.761 409082.8026 375164.5856 6245482.577 5767623.947 1643639.381 1318820.102 788817.7574 671518.1361 1709800.63 1552208.892 1691051.953 1271656.105 6317010.104 5570157.193 4714536.524 5040832.741 1330502.962 775296.4713 17126962.5 8649116.302 227466.0381 565426.4415 551311.6234 883244.2191 54125.61836 50394.64939 41908.56579 32169.4535 53172.91524 1068639.958 1068899.527 1139522.795 1064984.398 1128503.523
cis-5,6-dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylic acid 3457836.11 2522861.586 3311361.709 4756121.258 15735975.87 14740291.18 6145910.708 5788560.614 7932536.142 6974176.197 6529927.236 7985654.663 7816431.764 8950276.532 3339487.788 2977328.682 938882.3848 2396096.424 2213403.229 1635397.97 5635425.327 5505936.266 1732962.641 1639214.67 2189755.7 1521045.414 9051670.118 8806640.844 3974181.131 2195572.846 933884.1277 1235091.221 2959164.664 3491535.984 4413805.795 1799524.613 798854.3758 9520847.946 2224622.941 1926696.79 149544.4839 1209321.087 1811521.958 1271351.111 1462331.259 1884813.669 1881995.162 2707784.247 1665738.019 2576726.473
DL-Histidine 1510606.497 1528213.983 2430318.329 1960935.698 1709596.066 1707492.417 1866582.923 2042762.589 2405831.974 2190110.772 3619593.453 6156662.01 3974146.479 4541166.897 4137422.067 3637932.514 1877338.238 1600368.502 5309556.868 4731759.124 1520781.148 2140468.353 1843321.444 2025054.551 2310064.769 3260842.344 1617798.379 1481474.962 2015556.834 4878013.612 6005015.878 3661894.143 2964207.247 6543942.171 10553426.68 8887733.64 5722906.671 3800014.128 9916759.869 2680772.125 830805.3698 601562.3046 902711.3226 720664.6869 761949.0183 5111129.287 8387983.403 14413226 5941932.781 7412655.334
2444643WXK 2407922.623 2569899.274 2248890.642 2060418.948 3465317.016 2600442.845 5119700.163 2793482.66 5273241.108 5376913.733 2606950.713 2005887.721 2351950.882 1978536.325 1980844.908 1642188.606 3524662.672 2822332.175 5169284.018 4648380.143 2096495.279 2122972.646 3105659.533 2710077.643 3329399.02 2994587.429 2237971.185 2416034.448 2658220.684 1969921.941 10899410.37 9538764.606 15586019.45 14285420.36 11860545.2 10814245.8 11226818.02 9766371.823 12872740.07 11470556.01 496762.8501 668736.7711 636294.2892 689115.3346 538947.894 1513133.611 1595299.672 2147529.121 1759162.535 1942975.573
PLH 11115414.45 11153196.29 2508288.235 2176268.254 15226125.42 14338567.38 14139108.21 13916906.39 2907436.621 2487318.199 4103094.584 3993272.449 9675885.343 7413927.238 2318539.532 1506967.949 12464397.54 11104876.65 3344260.749 3275310.488 7875271.319 8108950.919 13728507.43 12074337.85 4782576.038 6391491.096 13507527.35 8534715.154 2259878.627 2271732.238 7525807.178 6705740.276 1645366.99 1986594.817 13484246.34 12013470.24 1475153.126 1251096.85 2585167.965 2085085.356 78937.84574 63953.75009 106480.3938 67842.04957 70145.44565 2330554.307 2101625.638 2078006.253 2778729.693 2437720.636
N-(2-Acetylphenyl)formamide 5698701.357 5396525.198 10214275.11 9188291.876 2997032.17 2850448.521 1897633.001 1593604.524 7084004.659 6367045.829 698804.4676 503052.3022 1877600.012 1656493.161 8158611.276 7050010.499 7100290.005 6212043.864 6074733.409 5587626.641 1300241.66 2127132.924 8275265.756 7050240.9 8672803.2 8549155.522 1513374.28 1622873.491 4292265.654 4388263.121 13219635.44 12791541.53 11680114.66 10168153.69 11950475.28 11437626.81 1568557.665 1375756.607 16279809.46 16039039.2 181271.7152 89745.46389 226152.0638 112459.0035 156049.251 3302040.228 3462059.7 3596340.339 3299297.51 3278216.134
4-Methylumbelliferyl-a-D-glucopyranoside 465154.6379 490589.4156 724252.9663 667281.979 619985.9022 796014.0669 5581799.156 4898477.855 3318530.183 3284548.855 1553425.05 1007670.595 1617000.513 1503422.207 478656.9532 382976.9805 1452792.475 1323736.08 1615561.892 1453649.493 14293501.65 11729842.29 505103.2813 464302.7218 5721220.006 4727785.254 1355518.69 1254117.954 661665.2711 638940.3448 793212.0732 614595.4381 624692.192 488536.5235 805551.8765 733832.4421 677532.0745 655338.0725 11794817.01 11800796.38 30404.23121 32223.52137 45676.91356 28559.53509 29846.55048 914933.5086 886856.3872 962030.2792 887229.4598 1011573.031
1,5-Dimethyl-8-[(1E)-3-oxo-1-buten-1-yl]-6-oxabicyclo[3.2.1]octan-3-one 1657855.097 1409207.296 4453967.727 3559897.66 855307.7162 2252544.007 1615682.383 1525333.856 1292686.584 1311468.294 1167586.245 1394126.569 1366968.222 1575950.974 2018839.375 1822141.824 1590362.052 1774570.812 1639573.931 1815793.574 2487482.232 2714767.264 1925487.162 1414759.312 2511779.722 2516969.214 560029.6827 835319.4018 4678715.011 3264876.582 6216313.321 5266779.191 3321795.261 2028778.646 14743909.56 16171896.11 1045037.525 2321898.325 1394229.079 1551622.117 401826.3838 588792.9524 451809.4467 427824.6836 543957.2464 718567.9497 797407.7177 854978.5771 803627.1467 692077.6192
2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid 8272392.867 9338142.03 11263708.44 6726431.109 11978110.9 10453751.72 5459955.851 6833864.393 8118272.798 8120691.752 9687829.134 10209179.91 5201207.839 6291180.76 7284252.371 6328647.633 10058242.17 9407166.637 9794135.023 11520004.35 6098201.963 6465151.718 11529835.28 10449415.16 8964583.678 10337764.96 7463437.997 7451194.105 9090931.964 8823948.184 13157973.05 12042872.61 14653165.17 14655456.78 2648615.575 3898222.827 14037988.1 15706728.17 9179555.853 11827321.84 151814.7397 214332.2907 228855.7232 171209.0746 151852.0657 6631706.966 6607246.162 6921961.848 8375925.769 6889331.091
Styrene 14395598.57 13439574.88 15092473.83 13807850.99 15080797.19 13260945.23 14139717.05 12566982.32 14082182.3 4675421.174 8098139.545 4439272.881 8550512.341 7663146.242 7375426.401 6435846.73 8516140.282 7602019.564 7625045.197 6626682.906 14386002.48 12308596.33 10828105.3 4009032.775 6119844.574 14170735.99 13178635.76 12764092.4 12546559.32 10547513.15 7681364.831 6754115.048 7920501.306 7370482.897 7423186.227 7157180.819 7087145.158 6775772.641 7086622.151 6209573.336 2273111.708 2183976.397 2311857.185 2310854.521 2362041.706 6199510.289 6182618.778 6557570.268 6453102.726 6573377.25
Benzylpenicillin 638945.2025 627601.3223 881660.7888 757700.8289 268417.9354 276326.2735 649206.5306 536027.1883 566036.9967 447874.802 725456.8559 785050.4834 667330.3849 476550.1083 786660.1152 685246.3774 1342547.393 1071519.68 445565.0945 354639.4324 1225030.153 869103.6142 788649.0232 724519.8205 1428446.327 309300.8235 392657.2926 405140.2786 1694859.721 1266975.029 15016744.61 14119586.6 4133632.473 4347794.416 12279401.74 11627685.75 3750281.28 3081873.077 9640899.615 8468186.026 221910.3679 216948.0079 212848.0689 229354.1139 240055.1759 1233670.983 1248257.776 1248038.064 1194768.964 1220498.862
(2E)-3-(3,4-Dimethoxyphenyl)acrylic acid 10698325.48 10401255.21 8008071.667 6567851.999 8008050.452 8014613.764 8040494.035 6394429.173 15454171.6 13710817.08 10597345.15 5311483.908 3846367.817 3632805.342 8574950.915 7823061.467 9440053.592 7949507.282 8826833.959 7032818.748 6835570.472 5956902.239 12959993.66 10310255.48 11724098.49 11645811.33 9084235.734 9456234.405 8046108.69 6695975.664 10558739.25 9749352.206 10121436.66 9695976.24 9441617.258 9711923.958 11695346.81 10883597.59 7425395.107 8446710.174 216377.1103 201818.8268 192064.2546 248944.3493 256595.3095 3657558.687 3726952.134 4360598.522 4429037.898 4181846.545
N-(3-Carboxypropanoyl)-5-hydroxynorvaline 4602088.149 3957267.634 6099548.949 6146853.803 4884710.311 14455136.79 5240915.212 5066571.122 6466350.233 5789087.256 4564370.245 4378805.016 5370972.495 5028631.989 5658444.506 4127620.801 4243997.583 4759857.514 6238541.992 5946739.189 5907824.599 4629233.305 4853569.995 3494092.543 5798739.975 5567366.338 3315159.056 3352287.85 6030097.623 4953405.025 14589721.73 13116297.76 11937111.3 12155922.68 11601196.86 9538825.355 13354703.5 13603413.99 13647633.55 15993716.93 67467.90022 49029.98584 39573.52903 30674.04477 32678.2639 3408779.181 3278950.644 3488454.5 3550758.238 3717082.639
2,2'-[1,2-Propanediylbis(oxy)]diethanol 11290800.23 10895491.86 12683067.5 11429154.38 11395127.39 10120879.06 14797884.64 13137689.72 12287232.16 10525200.56 11307373 9622095.098 10806600.24 9591577.994 10656195.72 9438151.454 10381522.97 10561112.81 10102005.46 9787456.476 11835586.51 9763262.781 10473957.08 9277635.567 9070080.422 9889291.775 13846007.29 14023401.64 15212723.13 11400699.02 6916747.355 6503136.017 10489222.84 9739576.483 12996264.38 13672636.51 11216240.11 8576281.852 8940832.182 10125703.36 720786.7996 1282288.478 592806.8388 674375.0935 941904.9831 1620637.315 1625351.263 1953221.52 2081032.185 1887048.661
NP-011220 11062796.04 10317691.9 8848023.348 7769021.038 8485053.412 8963945.439 5750788.768 5421005.945 7403140.967 6664338.938 10698479.47 9808179.291 7667600.383 7141543.478 6731982.683 5448963.401 9607869.051 9363741.662 7056697.777 7980138.935 6669087.393 5436984.142 9822842.51 8381185.752 8938586.115 8410120.628 6527841.378 6056945.773 10771866.13 9161213.013 14243286.38 12537675.77 9656171.66 9752285.161 13245717.07 15194122.14 15474122.32 15274580.49 13889653.99 12121521.65 60861.73973 32187.58587 65782.84288 54987.47616 57397.2918 4042034.497 3839411.802 4546883.103 4671389.932 4878642.705
lidamidine 6657307.495 5859247.055 7935711.692 7670354.316 11622154.93 10488231.96 7716370.029 6937220.732 8668792.327 7140318.564 13946080.16 12774615.69 8378686.037 6612476.27 5413015.717 4587870.059 7443693.258 6905100.402 7496353.415 7256589.323 8106079.753 7439464.239 7612879.065 6378514.365 10819787.15 10802928.12 9425902.48 9772682.788 8343112.347 6378398.825 8950778.203 8027700.275 12407833.76 12348788.73 14628183.74 14739150.63 12409527.51 12239506.59 10941870.39 12773066.9 62966.83059 80861.42173 129037.9426 88418.98652 66728.02348 4661342.825 3993338.766 4935268.703 4695119.483 6296516.754
NP-021844 4597392.225 12805205.09 1454138.916 1082037.821 8651109.628 7876140.416 5925415.43 5083916.234 10191300.43 9616776.234 7736642.036 5935222.514 740155.5264 765294.0185 7252728.863 8637832.437 9454901.226 6981376.105 11056963.92 9313321.374 143052.8377 2404039.495 3240096.213 4826299.803 2312147.829 1749482.823 4374418.565 4215770.294 1834330.477 609666.5302 10070604.76 9360965.834 2864767.196 2888690.687 3396726.658 4467359.206 4804072.238 4079103.898 9205570.742 7931045.258 945750.9883 765302.3102 893244.0652 822429.2306 76565.24551 2204114.548 2122637.187 1783244.555 2277972.096 1976738.272
NP-008952 2738256.214 2626681.951 4940603.829 5349184.243 5592527.761 4188954.874 2214948.219 1985426.536 2801874.669 2056489.277 3486221.828 2904711.881 2668343.916 2789445.153 3102124.082 3562659.264 3010065.039 3000255.53 1846671.195 1698935.942 2581314.468 2199577.375 2669876.169 2006983.671 4983016.592 4264428.298 1325421.541 1689916.561 5058369.737 3425475.913 15734449.16 14325115.4 8387275.746 4568790.28 10300962.7 9501568.371 5594307.675 4753252.86 5021408.67 5579543.799 417338.0254 609978.1416 391730.6922 525435.6738 447915.1349 2629804.723 2749504.226 2148114.265 2057075.523 1588160.438
4-(2-Hydroxy-2-propanyl)-1-cyclohexene-1-carboxylic acid 6737605.235 7658970.712 6357403.936 14272135.96 2767944.794 2031384.748 13579164.79 3988430.36 3533624.811 3176311.667 2436636.936 2181516.251 2409184.534 1814036.473 2444637.202 2270807.369 3123502.833 3191338.284 3901501.074 3655610.523 6584694.68 6384289.669 5931512.393 9356820.385 3874031.289 3229141.794 9680642.73 5975845.077 13584930.8 8078353.698 6731852.782 5972063.868 3068200.806 3216557.328 7902899.509 7279596 6037289.08 5468192.583 7597134.435 7974626.71 38328.57527 46119.58422 585020.3714 486379.584 513789.5466 1438009.276 1482380.252 1541834.005 1394066.143 1455854.601
N-(3-acetamidopropyl)pyrrolidin-2-one 1086269.411 1272408.872 4541825.825 5062377.39 1875692.628 1539706.843 2406310.328 2882234.622 4006178.408 2922896.789 1760001.973 1368828.325 2729472.985 2680370.084 4182907.981 3371563.276 951800.6004 1471393.969 2478120.881 1538185.453 3076006.619 2756033.447 1421213.373 764639.6981 2533988.507 2397927.127 1820910.275 1503014.614 343461.6502 3358895.488 11722860.97 12615072.62 3971240.433 3671790.487 14100005.05 12744894 4016465.122 3635769.714 7186231.5 7618162.232 333081.9378 280701.8929 758949.7291 231671.8419 347898.594 1295474.872 2098609.008 1278193.875 901265.4703 1412791.498
(+/-)8-HEPE 1500699.968 1406539.856 595117.2711 579710.9577 6231822.175 5232256.095 1357346.502 1163134.386 737225.9606 434915.0305 2363175.811 1471558.686 1813489.929 1040690.638 163519.8261 150457.4058 14287097.07 9944298.115 239550.0262 382400.2595 1712488.625 1440203.42 1170529.848 710968.1288 2229761.702 2759506.711 1422903.403 1272871.872 200894.4691 105642.2716 717021.1883 97650.39712 110392.3725 102498.7598 520029.9347 611244.5884 111530.4805 247683.7376 586056.7643 343045.7054 65995.0283 68309.41592 92076.86271 69669.90668 77254.62677 955692.7326 797616.0899 684700.4346 744289.4204 1023786.375
AE1300200 110653.5461 123434.1267 134031.5603 145839.2559 218387.7425 227309.9028 264975.0403 252010.3968 455874.0983 604535.9528 289005.0265 210829.1969 200998.7999 204999.7134 106617.7375 114872.5484 276791.1212 241325.3069 796255.9315 634965.0144 174867.0159 169309.3578 269383.3706 114881.3359 330787.1226 353166.7118 209412.8324 256549.6794 1474283.886 1274621.774 10632233.02 8985528.602 4099967.502 3721088.558 865022.1946 686592.4881 4012133.901 4601593.512 1189997.278 712086.5351 26089.39467 13490.10015 50960.79881 15293.14077 19094.46611 161520.9321 412152.1499 193664.7795 292890.9577 292890.9577
DG8734020 463086.8002 1044205.635 3800267.773 3930944.528 1199388.925 1167831.857 2376094.111 1994783.033 2439728.287 2286331.789 387773.1586 1575936.301 2606467.344 911081.6586 2420234.405 1937154.102 1444089.802 1413985.049 2104143.603 1878522.222 3140474.607 1119772.761 1083116.333 351159.3604 3618168.929 3425849.754 1348066.716 1086213.917 5731788.691 4782067.617 11749652.87 11218196.34 14175828.17 11902234.56 13303865.67 11310050.42 3050625.824 2920849.042 4393370.207 3989169.432 686810.9625 63769.87616 703914.3252 623869.4152 618926.2057 711312.4722 1714621.49 783544.7024 1723855.959 1925311.098
(+)-Saxitoxin 6261801.239 5137182.586 6136792.047 6226335.326 7523075.198 6550685.948 8383043.59 7380813.576 11518067.18 8559713.457 9702192.677 7547602.748 9849854.656 8708397.982 6364051.276 5463625.534 5154286.996 6295475.519 8099858.565 5961684.111 8087217.713 7510733.777 4937339.44 4216638.056 8255145.438 8367600.55 6343013.454 5756012.271 4519471.081 4695146.07 11298498.39 7800652.647 13945122.03 11245246.34 12209181.11 7295941.299 15724722.1 14759373.88 12105088.2 11981659.41 59254.70908 53376.03231 70106.46821 51887.69295 54718.84084 4301691.764 4210618.693 4797538.997 4899842.622 4856165.713
(-)-(alpha)-Kainic Acid 1108105.937 891209.414 1860691.187 1877449.115 1169668.184 1161718.432 1657931.325 1571465.629 3226048.107 2881616.983 1107212.454 1142535.449 1170726.88 895603.7587 1422569.647 1294208.818 1106729.087 1047799.129 1166734.41 1052104.397 2014073.991 1952487.552 1522358.872 1380038.545 3087367.93 3357184.663 1344490.241 1557937.12 2018308.961 1783877.156 7754283.276 7343637.907 6748921.87 5522899.444 13980226.7 14615548.75 12010704.49 11282937.94 15348304.68 13092787.87 55284.82137 39380.27772 95243.14195 56911.29167 51515.20594 1204111.564 1230334.954 1326741.367 1337566.719 1262467.656
Syringaldehyde 598339.9056 517512.3526 1063942.613 426434.8943 209793.9576 379378.9645 739861.5406 686049.8486 173583.1409 207355.6814 465463.1953 491518.5827 152832.1377 390765.2121 445715.725 404665.0742 308916.0954 353467.8538 344791.4635 352817.1285 258828.7187 219187.8862 617204.7811 576893.4729 943792.6843 1332313.774 203694.7789 264486.0428 1763340.22 1566164.016 13841635.09 12081803.26 3111385.807 2911539.935 2329985.737 2608366.065 3197909.368 2705014.762 1593398.11 927589.4127 177671.8166 141464.4156 241886.3698 162679.2423 81721.84759 380808.2796 379925.2151 307461.6879 396698.2413 317656.5207
coniferyl aldehyde 3416009.086 3457835.802 3060603.262 3631076.947 2350362.675 2067904.241 2463727.305 2722691.89 4203044.945 3500952.411 2498077.603 2209651.846 2343601.819 2763649.12 2714661.834 2558362.497 2871933.136 3605742.721 2654101.99 2257934.328 2172046.286 2212603.861 2277988.872 1868058.328 4602537.154 4445649.978 2025639.27 1954309.729 3322292.16 2927801.614 13519368.03 14310485.39 9336079.634 8467341.869 10394813.11 11933360.24 7539022.273 7027401.595 11905440.49 10495440.77 263683.4766 269348.2527 114074.4272 311924.3084 236936.7001 1930966.483 1973300.112 2286748.372 1978512.33 2188786.317
PYRIDOXAMINE 2792825.717 2596648.455 2290758.271 2047232.603 1235275.902 1155761.214 3160645.58 3058013.731 6375544.378 6407183.146 914305.3716 907254.6193 2640349.715 2329975.354 2532360.743 1986040.823 1580216.799 1289786.231 4807303.36 5645838.131 2790683.126 2577833.266 3110575.842 2450235.053 4132459.735 5593400.784 962663.5197 977989.8141 2578315.202 1934298.365 3909323.114 3632335.9 2601205.476 2297930.326 8989639.034 7964466.946 4035499.38 4028131.277 14552191.2 13813561.25 203117.532 141596.0569 260749.715 200403.9471 165678.3054 1241950.62 1259299.796 1400998.709 1473877.72 1363713.784
EUROPINE 1663613.037 1599707.562 5335704.818 5831272.268 1469621.532 774537.5402 2575391.57 2283464.368 3770111.456 3144283.223 2870951.999 2529362.219 1741724.978 1637044.126 6911786.406 5952727.516 1845034.69 1870550.855 1529086.72 950615.9057 2146510.623 2223531.032 1538017.371 1251058.822 2915408.011 2640980.92 974645.8829 1107018.581 5980377.099 5257907.917 13702311.81 11454275.89 1618740.533 1538491.445 10821681.04 9616528.36 3702524.038 7152924.647 8292896.554 8014679.333 64341.09905 35964.91069 42835.90606 28739.61131 53495.54715 1643693.973 1721682.543 1897638.447 1727582.38 1711855.492
asn-arg 2142588.701 1516291.009 4139173.659 3743326.883 2224130.657 1692908.859 2058897.806 2042897.154 3056870.781 2846697.064 3384167.756 2839128.693 1813651.037 1633876.109 3557376.758 2725999.365 3468995.102 2990325.829 1749467.894 1663871.065 1790368.739 1268449.357 2646635.96 1969628.878 2934750.648 2730504.273 597968.3516 577517.1219 4033356.866 2715923.26 8174240.711 8033265.38 2019675.249 2065070.008 3654025.573 3235482.983 15352710.82 13468540.46 7004089.736 6894680.014 33286.87586 29846.60292 72802.44158 29968.17791 32366.8442 1102576.817 999148.2727 855408.5288 981788.7869 1075854.156
ophthalmic acid 4230844.131 4011245.084 8837232.688 3496956.344 6898966.954 3670286.845 5137830.815 4546331.813 4066992.623 4096555.429 2577413.908 766827.1236 2538964.673 4527072.881 4385965.099 3773603.72 4202715.736 4064610.964 3122611.115 3255531.371 4125463.361 4261688.314 754698.9257 1975519.333 3978101.607 4592926.536 4347143.71 2143123.091 4025520.112 4551183.427 13915551.83 8774255.253 12467966.02 10772435.25 6222116.932 7429709.923 8581057.278 9569729.631 13934887.86 7783641.489 191546.1077 217224.6337 205631.4814 200881.2293 192696.3355 3084746.932 2937681.183 3214045.972 3222910.698 3531179.157
(9E)-9-Undecenal 6625247.975 5612328.589 8037505.765 7553464.329 7307363.058 6733670.5 6653813.991 6652980.519 11196482.74 9981455.98 2144500.418 1942369.312 3260162.387 3074652.888 3267205.033 2633162.051 1791530.639 1794341.017 4192092.531 3894935.038 14587681.21 11964577.2 10557550.18 8726824.445 6106687.61 5328602.043 7225581.675 7431450.706 10069891.6 8193411.595 2206801.085 2475084.987 3428811.843 3296021.253 6346853.692 5000056.62 1543754.869 1456039.735 3854033.77 2982745.894 1060667.612 982882.5105 994470.2084 1105862.813 1009274.895 1890876.555 1965587.048 2183675.557 2013419.956 2038775.472
ostruthin 4171572.695 3674126.971 1951242.148 1871133.08 5661788.628 4926755.233 4993207.671 4427572.151 2459201.358 2186622.092 7469801.795 6478533.718 6827730.206 6121234.438 223407.8591 182203.9055 14055513.16 12330608.8 1868926.507 1661634.716 3731933.165 2967886.516 1457209.613 1212830.616 8898508.455 8554366.141 801366.9152 721378.7025 263406.8267 233215.9615 832330.3401 956162.551 235039.4085 57968.84518 874128.849 806428.0223 75066.65255 103016.9407 1513236.84 1383636.104 45946.06189 56693.03293 56954.3295 52780.20442 50140.4269 1255955.532 1213322.409 1306364.101 1314020.916 1367024.489
Abacavir 868811.136 1105203.053 633979.5985 666312.4268 9915503.01 8931242.586 1829989.526 1356700.152 979596.8245 619857.3573 14128306.06 12065023 1584603.522 1774816.224 391348.0006 500597.3247 2362075.859 2579845.337 850489.6681 698704.3599 1407311.881 1063064.247 283448.0989 218696.2974 1720120.744 1844902.88 1883811.267 1937928.047 194902.4787 184518.7594 620336.9238 644496.601 592399.7649 552483.6962 1143792.246 3695879.153 512367.8702 714583.8097 2694905.005 2021663.324 31422.51348 35645.2513 33835.27743 29570.26107 29346.32569 525787.1128 498940.4478 555211.9505 527167.4038 607479.0497
(E)-2-Butenyl-4-methyl-threonine 3360146.674 2905010.657 3713436.39 4231865.025 4396471.456 3805648.261 3876422.883 3387122.193 6307560.704 4464591.855 2479201.283 2023037.191 3438102.589 3083982.751 4702954.641 3451903.981 2914945.922 2822320.149 5528689.466 4668945.772 4137308.645 4291458.639 3926429.272 3747155.353 4932809.098 4746318.984 3218999.007 3091913.415 3608599.573 3017908.726 10877536.26 8990984.878 9590240.98 10073540.19 10493424.82 11918660.92 9961533.347 12005637.47 12525173.55 13894489.97 96195.67001 110724.1165 106085.3388 236140.1905 177644.8535 2205054.792 2421382.082 2739371.91 2345992.003 2314441.053
N-Acetyl-L-cysteine 2012932.001 1867498.473 5377764.862 5055832.316 1903532.938 1591433.127 1473526.776 1527907.041 5740812.51 4982944.519 1147683.384 1209937.766 1959348.365 1700645.483 3289087.09 2870135.533 1510746.481 1253057.558 3333983.823 2897680.687 2161180.907 1702095.785 2183178.343 1948518.999 6960507.089 6260340.456 1807457.954 1845784.549 5642270.59 4699948.497 14269039.85 13072639.24 9258635.422 8457649.482 11055108.82 10944589.3 6980163.449 6552298.289 12967813.99 11838532.29 53267.26981 71709.27116 57336.05164 62894.4138 59188.96357 1880235.238 1931899.494 1919183.472 1924066.706 1815535.527
Ga 105145.1048 100315.2714 164627.0489 149984.2461 122403.8382 196518.5979 171846.5304 158014.887 4398508.288 3516717.654 568998.8865 536813.1319 486335.3512 459877.3066 696390.206 585392.7746 578887.9143 444289.404 834917.6349 792207.7581 148560.2733 217376.4218 119264.8344 1180114.289 139856.2112 138318.7044 385028.4405 309182.3269 1079022.656 130259.9511 13461472.82 11012755.39 14877204.35 13581632.65 5609478.988 6049945.03 13581354.23 12233028.96 11995574.15 11184256.84 114554.8667 79377.39456 189504.5309 79203.62105 108706.98 572527.4741 584340.2413 642427.8845 586337.4485 608879.4438
D-Erythro-sphingosine 1-phosphate 108316.9855 141866.6764 105910.7009 111994.6359 140739.8571 114158.1694 111076.362 112489.6612 207163.0818 174465.7271 110460.2844 111530.6507 100228.9378 100879.2552 106886.195 108216.1139 142811.4533 95147.63483 118375.6847 142818.2507 103599.4559 190662.0005 102405.5303 180750.0017 104616.942 99552.69549 149700.2561 105798.1112 129357.8156 160989.7302 250331.4422 107493.0338 104553.2125 104653.8587 258509.3439 264724.1406 123698.0287 269616.9091 144272.2769 151199.4252 90610.17611 160691.424 107149.9552 242379.8768 90989.60932 12436610.64 11758790.88 10786194.66 11017595.09 12363812.53
5-{[1-(3-Hydroxypropoxy)-2-methyl-2-propanyl]amino}-3,4-dihydro-1(2H)-naphthalenone 5925607.144 5760621.899 4125711.952 3771924.638 10306284.35 9007047.216 9522677.387 8676617.246 5181459.519 4619231.52 6038716.071 5465146.297 7062068.144 6454180.976 4854566.169 4439261.895 9161431.903 8758460.479 3936761.148 3644963.27 12867089.54 10007783.82 6033073.559 5350695.943 4659078.41 4467338.299 8060387.742 7592683.88 3626884.648 2693695.071 954745.5998 1025640.761 152527.6731 157243.0642 225011.4586 219185.4803 871818.0402 642782.9094 261848.056 222504.579 2601884.002 2249379.948 2321364.112 2856673.988 2323137.867 4838694.756 4739428.728 4324819.819 4847894.2 4558999.95
(2Z)-3-Phenyl-2-propen-1-yl propionate 9207374.758 8234606.401 9281718.694 8547775.655 7671713.643 6361177.299 7869652.756 6627793.896 6960180.318 6023948.96 4158258.904 3595568.93 4176291.417 3587642.899 3472161.045 3016051.303 3480113.905 3417271.223 3317078.102 3071993.846 9131167.416 7394471.489 8565752.121 7362398.322 9525838.765 8816712.12 14161600.14 12013423.65 8169695.658 6373718.568 7441452.687 6400252.884 3380728.488 3312552.443 3059696.592 2774487.421 2857358.524 2713109.194 2445681.887 2032668.134 5659422.56 4734606.518 3636234.071 4735095.383 4620165.265 6811781.052 6323201.491 5745294.974 5791026.029 6745313.046
2-Amino-2-deoxy-4-O-β-D-galactopyranosyl-D-glucose 7974473.077 13009188.43 6946512.392 7271843.383 10747792.75 10483459.72 5900028.614 7027846.324 7374889.187 4454428.566 8810999.199 9339833.794 8423925.742 8564909.822 9234285.539 9741432.95 3835183.871 7292817.014 8847385.576 5899043.712 9691933.671 11185074 13426996.69 13364866.78 10837632.65 12112918.49 10613234 8996186.106 3180293.79 3261954.034 2688331.594 3728455.723 3371539.502 4042598.576 4206857.866 11447650.31 3410935.834 5381437.715 10399031.62 10666656.33 67476.40826 58774.96722 76440.87519 58871.66683 64208.87854 8627699.038 8406053.447 9586206.412 7699667.401 9998892.489
2-(2-Hydroxy-2-propanyl)-4-methoxy-7-methyl-2,3,6,7-tetrahydro-9H-furo[3,2-h]isochromen-9-one 1536966.386 1629072.047 1533678.474 1428347.448 8844321.397 9269119.939 6042993.359 5767295.796 1370134.011 947139.0731 14252906.15 13983048.49 8561135.909 2643122.998 1398557.627 1206213.037 7904306.335 7087130.107 2359836.087 2210371.595 1897066.902 1618280.833 204766.4634 248516.5422 10127362.94 7219385.642 699595.5082 750921.7388 821647.6396 506617.8889 13840770.38 12690414.92 13815475.62 12906371.23 2422972.56 2160153.824 2096267.589 2068315.231 2629026.647 2511440.111 296195.9557 288437.1052 48458.1527 302479.3481 267910.0098 1027806.265 977935.1105 1148423.303 1126593.199 1252854.201
Guaifenesin Metabolite 5640728.521 5086540.235 3938286.418 5820601.529 4901403.363 4711654.699 7390262.635 8049213.933 6688106.926 6425711.569 7151129.94 6303105.243 7126580.901 7160591.635 2186689.313 2161276.412 11047282.99 9043423.693 5367103.76 5784814.843 6665830.127 5022148.203 3190898.533 2798795.605 11764027.4 12926305.51 3045143.591 2490493.262 6555630.044 3264624.796 2960029.262 4231019.71 4774714.997 5027406.519 1370171.078 1706954.795 990833.0396 699575.4041 3274474.673 2663453.215 410621.9938 349513.5814 45257.66044 415986.0761 341705.0238 2195907.665 2091487.352 2216907.117 2248993.758 2390044.735
Acetylhistamine 7612527.111 6379815.101 9714415.545 3810837.166 9953673.044 28742313.25 2810006.98 2650429.663 49181809.25 1848716206 6896028.097 4325604.551 6874501.322 9470849.788 11857075.82 11433810.39 14014335.55 3456000.607 25628052.43 65221701.75 5502290.198 8689810.549 8306422.471 2784108.122 9900153.378 4207404.426 13827155.91 11996433.03 11784805.88 12833302.14 8854177.282 6063055.158 40714319.1 17634999.92 33351085.88 31836933.91 68097171.21 101185458.8 292553668.7 282793959.3 20951708.85 7421443.973 18225250.96 2531161.264 12814624.05 3758653.501 38584644.15 3758653.501 11573071.44 13488631.96
(1S,6S)-6-Aminooctahydro-1-indolizinyl acetate 3907744.13 3827806.908 4052262.392 2099696.066 7724739.616 7082594.405 1648340.89 1557444.142 3522829.35 3923462.227 14810901.07 14893390.68 4184854.989 4010522.257 2542680.207 2491166.524 5186856.045 4371655.914 4373417.37 4167120.006 735946.6616 632050.5998 1847979.673 1443712.18 3273975.103 3360749.386 1176012.405 1306308.885 1937228.046 1629861.062 907112.1264 843874.2965 734656.9306 726778.4018 1059410.257 879667.524 928415.5065 719513.9974 1401432.239 1289293.87 55904.63355 77387.54061 67758.93176 39805.24483 40738.89869 363511.7983 387849.3145 457542.3328 451156.1055 419652.2791
1,2-Benzoquinone 4384998.884 4475695.772 6133789.104 6694982.418 5470547.843 4263654.989 3952017.157 3571723.761 7730289.956 7588431.546 4776924.885 4790843.299 3453034.839 3449556.406 6125084.444 6952411.684 4610612.128 5735784.994 6877632.676 5873459.855 3439532.357 2904440.219 4049836.952 3356014.362 5501696.085 6516004.145 6430309.498 6377572.236 7600317.378 7056196.546 13677710.73 10750742.14 7579319.136 6528795.862 12289314.68 11077772.12 8530014.79 8182806.067 8702483.378 7489884.509 1935092.808 1414868.836 471928.0198 361802.9402 2083524.457 3251542.096 3289768.6 3750995.258 4044503.14 3598532.854
(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one 669922.2928 600430.7706 1744696.162 1613569.133 899335.2334 745070.6732 541862.5782 506117.8505 1278658.872 1174721.54 4808577.571 4292129.461 13167991.52 12163945.49 152230.1291 52198.83615 1745338.815 1659102.403 1128084.256 1023153.271 1057562.325 872646.8445 368282.8457 285621.2633 1341052.352 1304744.227 741555.8893 690304.6688 471294.5673 310839.7527 1865744.458 1277729.835 844542.5877 760340.9033 1744531.67 1614595.204 546289.0856 335992.3529 1309633.978 1193652.876 50085.95473 52564.87727 55061.66605 49305.19072 49901.95632 512905.3095 533888.4125 650954.0176 534782.6406 593332.6573
indoline-2-carboxylic acid 2010270.345 1874788.591 1483623.086 1441132.624 1283965.518 1090052.683 1162049.25 1039630.358 2865653.098 2449478.902 255897.6711 200123.665 567890.8413 560838.0332 4730536.515 4680992.989 2897371.343 2587533.521 1939721.714 1972473.779 532825.1659 418216.5288 3596352.869 2426363.984 1553343.199 1764398.54 948040.0182 839543.0756 1381061.489 1180764.026 10123875.5 9704412.804 6320379.566 5202198.198 3097865.788 3858885.359 1145712.999 905654.6541 14369948.58 13628413.31 60215.33492 26574.43233 82179.328 152332.4303 58441.05412 1277780.644 1326524.766 1467182.155 1412529.358 1361037.567
octadiene 7717912.268 7149333.233 7400320.624 6897563.765 9386850.507 8185584.885 5864036.085 5330708.734 5080417.785 4575503.043 6904937.068 6064424.137 5473826.524 4566401.96 4368132.078 4153609.185 5405852.858 5230346.325 4526889.151 5065516.862 6497198.355 6012166.285 5556335.955 4831880.255 6588494.97 6739008.373 13650696.43 13890661.74 5622717.807 5082262.317 4071384.165 3494901.548 4829259.213 4556807.411 3099883.305 3898705.051 3899683.794 4371652.605 3124204.659 3142270.73 5955074.957 5974675.505 5703944.868 6266497.107 6114501.577 8238487.259 8338538.585 9216963.579 9114239.595 9020227.975
3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid 6556345.795 7176688.319 3263745.498 4922003.387 8140519.941 8429522.942 8113318.877 7428365.258 6384580.368 6440062.493 10750435.31 7136188.942 4759187.955 3566335.38 2526295.113 2947858.384 7786524.407 7424791.24 5513692.151 7674091.983 2402606.154 2371316.56 1685837.333 1705644.296 8463862.782 11173470.67 6754537.093 6216110.484 9782680.206 8434302.288 13693235.82 8280447.073 4601609.908 3816760.532 6659350.82 3407249.996 3346982.446 4212131.426 6185108.716 7629088.092 631299.4076 1575541.262 586254.3321 570656.7022 1570755.919 4001684.766 3689674.565 3067623.909 3161383.173 3745002.506
Bumadizone 1034845.931 1095968.728 5343678.357 4405698.295 783328.1475 593207.6721 1153305.658 1282243.945 1385310.073 947115.3881 2799205.05 1579853.958 1479458.636 977645.4971 2394035.273 2391182.795 1713411.49 1424789.723 1091088.239 849973.3781 2529306.201 1820507.692 1395147.417 503465.1091 2202731.252 2225726.957 678664.408 1026921.301 4399283.474 3509252.814 14287590.88 14178153.5 2225781.743 2360750.905 4963455.504 4025150.071 8802392.237 5091553.455 7158370.749 7735381.506 48749.1075 60170.43294 52831.95893 53950.69158 52972.95842 1230794.865 1247087.443 1314967.148 1260586.408 1291255.496
Indole-3-acetic-acid-O-glucuronide 698456.2251 904871.3749 1094781.541 1022908.494 3121767.005 3068510.1 2325196.308 1914713.372 1621548.375 1419360.421 6089859.446 5521698.359 3044545.741 2826473.035 906952.7595 977011.9098 1779303.131 1704399.966 1858793.33 2132507.153 2587393.044 2198790.088 568713.2428 424248.3458 1189819.196 1336711.28 1481837.599 1341602.146 2415060.057 2470948.757 5487923.567 6046689.237 8400010.115 7727285.335 6259966.758 8291658.198 13843551.75 13932692.7 5316658.019 4335804.179 82598.52783 73557.97666 67526.48771 59228.43405 81649.297 1630536.31 1554951.127 1501714.412 1592094.212 1653022.623
3-O-methylgallic acid 8395554.433 8197918.133 8253541.818 8848918.565 7565737.891 6656042.494 6700117.576 6361782.049 11422554.23 11640127.21 6710079.157 6313551.567 3864548.018 3907252.951 13736724.16 12487063.38 8348414.159 8060801.456 5298659.97 5154971.514 4541265.898 3779010.568 8734554.112 7512235.116 7540737.008 7646019.869 7471956.145 7257757.441 9274874.239 7785136.893 6577855.621 6548152.398 5783604.116 5733762.457 2707913.701 3496033.774 11225181.71 12881371.37 5946571.324 5736692.748 343455.4475 284038.9592 492625.1831 279048.057 316507.3339 4408918.087 4297611.781 4169272.103 4104247.493 4402644.47
dihomomethionine 3212551.544 2814753.4 6525454.133 6691280.599 3964795.047 3368998.544 4941432.186 3919927.669 7409045.047 5024840.085 3398784.431 3354468.633 4377669.689 3779274.747 5789943.615 5284456.47 3552399.93 3344102.394 5379683.565 4659344.574 5278539.291 4187640.252 2735715.726 2598302.862 5646364.114 5980067.496 2629916.65 2874720.711 7766473.071 5664612.956 13363905.65 13036029.16 5222446.409 4629680.494 7738299.249 7887203.86 435365.0886 929387.6323 6236146.599 8819287.081 29894.49556 39269.44739 103014.5675 47139.81883 33610.29579 2075041.594 1863936.907 2099074.68 1985298.927 2489053.594
2-(Acetylamino)-4-phenylbutanoic acid 876166.551 804651.6256 1871354.542 1545635.169 1113784.37 1251742.512 1049065.104 1008563.397 2255901.08 2101114.421 884483.754 875424.4586 1692787.424 1646041.061 1035005.787 653891.204 824025.4541 816355.8783 650439.7649 639733.7124 2208873.218 1844946.907 1739045.716 1311213.754 3474161.201 3866684.182 785640.151 883176.4984 3293727.797 2525646.807 10641752.55 10231702.11 4003633.341 3330130.37 14762112.33 15004810.04 14647286.99 13411440.32 6846773.499 5740596.792 33525.11959 36623.86076 43512.09815 33566.72711 32024.90262 1186560.965 1214156.984 1453052.107 1544398.085 1323427.374
Cuprizon 3430104.261 3268859.88 2150079.285 2131158.008 4989954.932 4891248.757 4177380.619 3330838.326 5291937.053 5247868.917 6137089.711 6262038.309 1765856.763 1733657.179 3479211.361 3142659.855 9360292.644 8620260.737 7103590.295 6306306.244 2038811.881 1992096.918 3822544.928 3305873.235 2470903.994 3157260.487 4248043.713 4202213.159 2193646.066 1820024.601 11518863.76 10642612.01 11378220.51 10440799.31 7011119.106 6030479.35 14295605.89 14343423.04 11408537.38 11561657.77 82528.62357 86212.73367 103527.8522 88598.05863 94363.47376 2445615.003 2552814 2830762.018 2761533.264 2586430.454
11-Aminoundecanoic acid 710435.173 622969.6839 715833.6837 691423.2265 538285.1576 503938.4317 697417.0095 560405.9278 485962.0537 453564.1138 492796.5632 464629.6553 476532.6355 392490.7701 374158.6633 390171.9623 535622.1129 429165.1255 569806.3127 438048.0014 831691.0656 704013.7788 518324.6711 389558.7815 544542.6816 505567.6589 1419711.485 1270384.19 1017002.679 831917.4985 13403533.9 13276021.04 453134.4512 536768.7852 13600035.22 13040935.91 300081.7799 251963.4564 463311.4477 491962.4842 365958.9316 379239.8781 306621.3429 379900.5512 391874.1692 830649.5516 836094.2119 890820.6668 875664.1185 873660.816
HC Blue 1 1653527.883 1510433.313 5066700.504 4129377.77 4578468.21 4112547.819 2483900.628 2584510.659 2211585.583 2276416.329 2621174.878 2649455.268 3366722.222 2868031.073 1682609.567 1631499.976 2169237.328 2333227.521 1998747.702 1357613.678 3739897.28 3552300.151 1799215.677 1576243.527 3482304.973 3252492.53 3074737.898 3208529.475 4510279.015 3647582.21 13066396.68 13452187.56 10648134.94 10860158.27 14004670.14 13670478.18 5842780.974 4664959.802 6285234.839 5866076.529 41684.56942 46169.88396 37149.48825 27806.57657 28478.51753 1893656.323 1922527.309 1785090.076 1990584.045 1731377.661
Exemestane 1971874.062 1874200.871 650981.1049 1441115.78 1749662.225 1503519.323 1212751.454 1828462.252 2925473.312 1954667.178 904980.4689 910841.1349 612878.797 542389.5288 543744.0511 343408.3555 752803.7926 610132.0572 941337.624 1059809.336 2497108.321 2123302.157 2629728.184 2118574.999 1361818.063 760715.0226 685065.2526 1638741.251 4196385.173 3876984.303 9449202.17 13476611.29 1074533.397 761966.5774 741463.9723 701048.0611 780946.8677 889176.6873 505002.5536 700515.5218 564380.1053 796168.4055 697193.3467 717481.3464 812053.4112 1111642.873 1201355.562 1240670.105 1096551.343 1064382.899
1783697 8566472.215 7343807.184 10267220.75 10545003.17 10080135.74 9125992.011 7462237.761 8280579.747 6967395.589 5392165.497 10403652.28 9137573.317 10566615.53 8627051.977 5555482.823 6918993.418 10948635.82 9213150.56 5678792.761 5571821.335 8071244.585 7415735.857 6967841.725 6018487.467 12569620.58 12725036.65 6209866.781 5335278.856 10904394.03 9439734.243 13766366.09 11135344.21 8144898.961 6955114.934 7000863.981 8026002.277 7069539.709 6368070.82 7478437.101 10952372.14 1914622.851 2091650.712 761898.8749 1023992.77 1732524.233 3838642.466 4499222.544 5524751.793 4723278.386 4260531.941
sphinganine 193899.7223 239751.6195 247685.0206 282741.7161 194070.3151 170319.1799 230087.2159 256437.9032 163544.317 256942.6299 221676.4046 260916.1453 258878.0472 299963.6457 242313.1746 262206.7623 306039.1727 230600.7868 293383.9563 216371.1308 150186.3993 179654.2966 200087.0552 83478.79934 224187.7443 186345.8955 290881.2293 144544.4422 304516.1762 239981.4115 961613.6557 702129.036 288191.0998 269280.7443 227815.7413 192480.6196 287624.4077 209370.3857 1117301.41 747978.7953 314019.9925 247158.7142 279299.8627 266607.1016 310926.8508 11921966.99 11804166.48 12215984.51 12418149.23 12318062.03
5-Hydroxyindole-3-acetic acid 2190979.285 2437906.312 2813472.446 2830662.053 4099149.938 2775908.984 2855595.784 2795296.364 3358285.039 3043902.552 5389583.868 4093130.476 3838676.59 2976027.062 4015572.811 2874201.738 5448753.961 6105570.85 4105439.573 3040625.631 2632076.952 2399067.566 2231327.236 1807495.817 2630568.827 2621812.951 2781627.659 2186863.664 5501332.379 3533456.126 12846363.43 13486214.14 7218370.814 7945279.303 12971886.06 10043345.47 5738002.014 5558052.422 7099664.076 5919235.29 58295.71075 41373.87948 80620.23305 37390.60004 51139.41394 2855613.458 3094591.475 3743744.51 3027264.586 3793685.554
2-Methyl-5-propionylfuran 5658434.355 3450237.85 3230879.264 2796071.574 3696014.407 3301444.736 5001796.05 4333281.147 9971442.225 9681076.765 3146835.926 2637450.186 4624962.781 3991880.803 4782864.252 4358320.506 4897654.487 4497194.047 4665579.498 4298310.415 6640630.225 6876255.075 9063466.603 7912272.198 8215803.174 5539934.253 5716642.638 5729850.431 5912215.447 5215100.359 6985012.312 8032982.039 7321979.416 8357305.935 13967907.28 13881493.64 6507751.197 12000629.76 4141306.1 3982836.173 83416.85169 1385361.525 2038986.096 265314.407 1790766.781 2889892.602 2755112.621 3125620.016 2833260.595 3370964.897
INDOLEACETYL GLUTAMIC ACID 4356207.878 4087275.556 6493870.014 6197241.922 3459960.905 3149880.885 4635406.846 4031044.021 5466718.189 4596239.513 4246238.398 4031241.768 5237649.427 4696201.556 5134060.461 4561337.357 3659099.898 3538862.046 5370554.963 4755381.247 5942710.719 4263795.76 4242606.594 3483274.474 5532581.424 5368172.191 2930766.313 2924221.307 5269156.491 4869056.472 10959410.58 9757666.277 10469870.21 9729465.049 13865038.93 12512021.83 13539361.56 12454486.46 12662061.26 11969983.8 140107.2788 140445.5636 39795.56611 126288.1491 146409.8859 2629912.81 2633265.526 2734560.9 2452548.612 2731515.556
Leu-Gly-Pro 6390734.692 5504798.375 841917.7526 481126.916 9769244.331 11080893.83 1663587.356 3322442.889 370304.7864 320842.1175 1698903.791 1140367.614 5397664.24 3909823.904 824604.43 353037.051 4040415.355 5338433.356 306493.7789 802972.1989 4832465.81 2407528.977 11873731.33 8991043.757 351373.0003 339885.6868 5344262.257 5914901.327 301924.1022 286105.7716 1861209.904 1443917.561 593438.2951 1035552.75 779931.083 728555.462 631396.1605 528218.1947 3057553.028 2278991.803 26856.759 21529.29403 35849.22988 23747.02026 50966.84617 298808.5627 348090.7837 642808.0996 427747.8292 481398.4367
Paprazine 1763553.616 1624561.231 4360458.524 4482911.184 1852571.01 1796103.256 2112574.884 2180849.423 3476248.051 1961173.405 2853899.982 2453679.257 2966112.302 2447183.417 3151983.478 3037219.851 1983768.427 2039214.48 1829465.344 1599597.091 2753919.255 2171404.885 1978430.804 1412371.279 3821465.38 3539801.808 1909733.955 1718258.288 4747445.069 4093829.003 9983486.92 13024699.44 8484943.773 9416276.82 11447881.84 10168532.65 7540115.723 4983119.691 6800916.81 7629367.018 60595.30143 55433.82683 76814.5065 57184.46442 59121.89496 2141206.479 2155101.337 2307100.559 2295439.619 2252776.112
N-[2-(4,6-Dihydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide 317586.6489 542165.8776 744581.4049 579257.4492 465632.6733 692541.2723 763170.2752 622716.9264 857383.3918 903557.5994 227071.2228 940960.6877 529537.6021 498357.6308 262210.3854 651881.2699 848070.5613 1100474.301 346995.3244 850160.455 665346.5388 543118.1431 762072.9629 662367.2259 507824.4131 429386.232 656338.4457 737361.9814 576639.9953 314665.7971 3101744.932 3598299.414 1264504.444 1175304.414 13836759.59 12540053.57 4312809.959 3533800.195 2875169.384 3250989.05 238128.3928 284583.6156 262155.975 252235.9365 267362.8694 366873.5681 371106.3494 454124.0141 238458.9111 448689.5142
2,6-dimethyldeca-2,4,6,8-tetraenedial 6076315.753 5492561.961 3165306.53 3367339.658 13329062.66 12252092.92 6753605.285 6824535.004 6232633.666 6015101.656 12867954.21 12269127.91 7855822.176 8385469.591 5191140.841 4618871.515 10576945.39 9942076.319 9242436.406 8836860.793 5618416.445 4394996.542 4447709.572 3866008.621 10617926.76 9942014.242 3752311.562 4180704.512 2190552.393 1239704.083 3537886.645 3357379.904 3837165.571 3779324.551 6026819.867 4344535.234 3428826.562 3062206.533 7416217.33 7113382.12 194677.252 205811.5194 170250.0121 178144.4725 187844.6012 2238059.027 2256823.713 2149583.798 2494285.368 2108887.517
N~6~,N~6~-Dimethyllysine 1508219.583 1379434.832 2982416.237 3212454.836 1841707.053 1627611.843 2661747.384 2154157.704 3239256.146 2847647.265 2248124.504 1883521.728 2483653.036 2056245.425 2903307.973 2447723.006 2195829.369 2094850.088 2196572.894 2082985.498 2676466.877 2243035.319 1668139.953 1434762.002 3009989.07 2689165.659 1487160.892 1516242.053 3537415.219 2675466.012 10245586.44 9563396.496 7440599.805 6773588.207 13535920.14 13037781.81 10750488.32 11006968.6 13486924.36 11850382.99 89208.96469 90351.85733 97420.3921 86888.79494 86618.98788 1400210.247 1466855.59 1613090.685 1513908.703 1473891.175
Gly-Phe 12804916.21 11190630.86 3371981.691 3194907.537 999348.81 819522.6224 9002155.53 7867743.694 5295522.515 3534249.42 10625061.25 8959309.249 5571274.723 4623563.794 3142152.635 2887623.976 5204314.422 4761928.605 9338759.987 8018190.3 9721833.16 8727931.613 7472212.451 6864007.367 6791344.404 5809665.827 3091765.293 2934153.709 5148337.176 4395299.348 12083825.44 11376765.76 4930804.18 5701942.348 8797583.506 9140169.891 1444880.056 1051758.425 7292498.793 7102442.348 249329.9792 34726.15495 40114.36953 233382.9917 32708.26623 5458024.922 5172344.2 5409394.613 5697100.915 5950767.745
tyr-thr 1928526.601 1840211.738 2552738.648 2789405.893 4271021.781 4056521.421 2854317.245 2746447.047 2851671.518 2892767.257 6088719.119 4934345.283 3338755.139 3801063.666 2044453.454 1816181.042 5436664.331 4821721.346 2831048.684 2667493.04 3041364.168 2681997.401 2062792.061 2088651.51 2919307.452 2580106.043 2004167.064 1940689.33 4842299.772 2651769.053 10556049.19 10963094.1 13482648.26 10213721.6 10172507.44 9550837.773 8121908.308 7884214.062 11574398.16 10425318.83 66265.27731 64281.1121 77491.97195 61885.71917 59045.96305 2428270.771 2532231.647 2699379.441 2395020.364 2489558.455
1-heptadecen-4,6-diyn-3,9,10-triol 1254647.805 965432.868 677999.0947 717312.8098 1057482.181 1044156.415 347718.5304 399373.4754 447655.3998 277298.082 1210228.537 1432720.073 521076.203 541949.4042 987886.1939 621508.9877 1439190.258 1425404.93 465617.2709 426958.2898 569591.2645 326035.1102 1260956.505 1160328.956 534023.2701 608452.8733 654441.2646 628043.763 3364606.941 2919684.622 13094048.54 12313555.17 1991862.428 2191005.798 1212413.75 1174153.444 694191.1137 893322.7626 1045240.694 430819.8941 140070.8877 126039.2504 114962.3241 157322.3945 119874.5373 704818.0914 657810.9528 904762.1877 1043793.811 977448.7684
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-phenylethoxy)oxane-3,4,5-triol 5485144.959 5514179.062 5951818.144 5400399.238 4271401.077 3738460.305 5396712.349 4498309.79 5231744.472 3529721.536 3659043.246 3839052.094 5773299.321 5619923.794 2473810.01 2148433.767 10051667.65 9889857.272 5242267.728 4066762.007 7178158.546 4785321.278 3054091.933 2588429.034 9792824.39 13383434.95 2982950.704 3512824.036 2801908.729 2165663.096 4683500.214 4697945.498 4498530.694 5182826.049 4605077.035 7309666.591 4096868.857 3939381.028 7297190.306 5754691.785 547626.65 678663.1178 474517.0447 573770.0212 696256.311 1454337.559 1416208.244 1491254.783 890631.4005 1556712.703
asn-val 1111945.094 1060728.176 3029878.139 2649716.774 2607632.949 2333893.691 2804884.364 2821499.155 4152607.339 3112329.061 3767075.328 3267596.416 3484771.274 3161246.242 2698425.87 2206057.694 2177705.632 1934996.643 3217465.851 2736017.255 3988316.063 3623414.733 1858657.812 1449975.748 2450292.572 2490119.283 854176.7285 1006132.148 5606301.7 4527842.295 12427280.76 12720439.26 10040363.02 10079238.38 12874589.14 14048017.63 10988262.34 8325227.433 8859658.754 8566408.903 31431.85952 27143.22083 41064.08829 29275.75528 29859.80205 815218.3105 821617.2195 744487.2532 655326.3188 761175.8781
(11E,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid 2724184.026 2583881.945 1135775.861 1083057.444 2489751.002 1507904.642 920008.4341 791827.7208 2976062.505 2182841.895 1793129.25 1288150.243 1314521.692 941860.2966 738945.6993 550614.2598 614086.6585 307837.7473 745361.3069 532146.554 1326466.972 1004534.053 2367523.278 1782448.504 2498187.873 2346721.54 1624643.015 1634104.099 409567.5855 1304600.892 1044765.548 911710.7145 481457.2124 442704.2428 5728168.183 4375759.912 14442760.49 10499211.47 14455625.28 8882263.532 369827.7754 346660.373 452924.9723 335422.1362 333340.5752 1471080.159 1462904.061 1350101.634 1421737.871 1385129.36
methaphenilene 4890564.06 4320077.058 2576040.946 3318081.033 2100196.568 2300072.163 5288005.643 6462767.131 7451561.87 7035700.517 5324606.664 3256490.852 4983512.579 2603444.318 5062070.505 3958047.511 1336627.271 3956593.007 5927484.153 4804494.358 5795620.126 5153952.243 7788435.059 3839209.099 6129521.909 7190140.821 2377069.11 2835734.144 5001053.967 4262961.658 8997662.081 8367099.887 7151597.397 6220069.103 9340994.705 9836803.529 10740724.89 9771327.511 14892573.63 14997576 187021.4407 30931.70766 44910.55158 31261.23803 157118.6116 9020368 7785387.166 8595858.446 8087876.523 10909270.6
1-Cyclohexenecarboxylic Acid 3537368.339 3043831.255 4248690.174 4184345.698 3721422.434 3290258.637 3798990.095 3691919.525 3977510.964 3146178.764 5140842.989 4139747.393 6711936.205 4769289.067 5087956.848 4180673.104 5795538.629 6263352.579 3555533.48 3465098.724 4186355.796 3392137.158 4250037.6 3714617.072 4136935.341 4200599.796 1665480.247 1697939.934 4292471.479 3503265.794 6196855.116 6169427.626 11328203.77 8218295.797 9297640.276 8404185.371 11806493.82 9468067.217 10557228.59 9187529.533 38721.62386 1170218.858 42986.25171 1240869.843 1025964.787 1439788.334 1323727.252 1749862.627 1431107.715 2061135.966
Piperidione 1278854.501 1335687.912 2794256.075 3469492.695 913082.4858 766817.2202 1669674.336 1637983.843 2841337.166 2013978.666 1128958.004 963509.8875 1811116.713 1701828.678 2161007.633 1836649.753 1950146.041 1679201.428 1785610.311 1553791.739 2324746.687 2614770.816 1921195.818 1355649.898 3707871.057 3243479.116 966742.2758 1452731.578 3888846.589 3149562.704 13066929.36 12584757.07 8380409.405 7518069.048 10808303.24 12052754.98 4315365.615 8112177.581 6996948.217 6849710.646 101709.0526 45624.69666 121795.771 95818.73885 83983.42365 1469605.819 1452339.884 1328825.276 1537075.091 1361898.043
N-[(1R,5S)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl]-2-oxo-2,3-dihydro-1H-benzimidazole-1-carboxamide 6251784.078 9006215.672 1333767.095 2237372.361 8908838.979 4555482.682 8903403.936 4873643.236 8222399.9 10539907.78 5967196.203 5920850.301 1589042.091 1300346.08 9171302.991 5666693.373 10223199.96 9549797.1 13055096.96 11108064.94 1170217.257 919726.2537 6153501.049 10103681.5 4821905.96 2830997.334 4726629.949 4896331.649 2401421.978 1794765.767 5744611.393 4678284.667 3390927.664 3579743.998 2025048.525 5224025.349 5715695.407 5774149.239 5878954.93 6360648.334 43824.68111 333852.101 266430.4283 335699.2331 260160.3021 1781034.336 1670434.431 2046461.602 2229336.54 2247440.103
β-Methyl-γ-decalactone 1886744.614 1561540.376 1727614.055 1746316.97 6020813.693 5922892.552 3673582.607 3531309.986 2304645.073 1846495.423 4972654.524 4677714.856 12897619.87 12064926.4 1025674.786 920073.3882 4336166.561 3976431.501 1426600.991 1494125.912 2604353.005 2360611.541 1017962.452 1273283.037 5368833.153 6009789.289 1752654.952 1723150.373 1030390.886 501166.7868 1570800.584 1643014.826 1426710.027 1039378.793 2727795.074 2660252.616 1343715.077 1046226.733 2692600.872 2287648.413 429256.5717 486974.6884 199814.1019 310361.814 388441.2638 1506406 1001851.001 1629048.259 1570681.58 1527511.828
Kynurenine 2437321.214 2285160.884 2976947.767 2768303.964 2061077.323 2281146.124 2305466.434 1724442.618 355395.5464 2553433.04 1817468.548 1625659.449 2588454.744 2383142.972 2273887.627 1872663.718 2686822.234 2459893.661 2352399.834 2291012.708 2966423.787 2586756.705 2855133.852 2451466.898 3671477.451 3293011.43 1693889.654 1663312.21 3111528.314 2460598.994 9266799.169 8679561.633 7319959.098 6879597.911 12397007.91 11130948.45 10489623.84 7849539.039 9149252.366 9099222.778 71652.6265 116967.6046 86571.33849 86914.51111 72456.63301 1582225.066 1517114.14 1411998.226 1625800.906 1542453.974
Carbendazim 5678999.217 5219571.829 2109153.108 1876185.611 4649953.679 3811462.755 6311073.705 6034863.584 9577412.519 6629241.24 2412735.395 1758855.929 4441688.79 3950689.241 2094613.151 1797952.853 2279377.614 2481401.864 5515947.23 4824959.259 5251501.272 4106499.191 4571667.936 3485358.193 5479728.746 4817270.289 3202025.863 3216211.384 2509978.147 2054646.753 3561413.496 2170470.118 7111498.475 6601139.905 9536038.824 12866770.6 7949940.657 6898533.553 7611230.607 7913364.191 142906.5636 83182.0841 163093.5264 92014.95438 56040.85791 1719177.862 1724699.242 1817532.264 1718300.075 1805951.501
L-topaquinone 1828519.927 1704286.331 4548834.87 4753743.012 3287746.508 1815256.659 2433622.123 2371987.146 2685580.541 2048150.685 2557987.183 3139369.955 4517787.759 3275022.937 2371309.187 2097837.886 4011014.669 3383604.512 1914023.172 2056455.312 2387164.527 2148148.372 1996960.749 1665441.266 4057995.541 3841811.689 1314015.267 963788.5851 3739989.426 3025344.247 6526727.266 5954484.898 9470096.322 9092421.155 6848782.732 6239914.31 13025091.47 12065541.63 5898297.041 5352287.767 49678.48407 49812.5032 59773.92877 48703.98994 50267.45297 1897399.001 1894322.064 1780034.185 1732759.168 1793556.193
Matairesinol 1165889.114 1332156.34 652628.5879 1950986.807 13199371.42 9566341.469 1598605.888 1456292 1284393.845 1255650.903 4303435.953 3663051.534 1065513.124 937442.1526 323416.6387 1690300.95 3220525.447 2824275.172 861669.3276 468200.5604 873331.2923 723897.9678 233316.5534 167710.6441 3919480.103 3943034.031 1179788.964 992996.6987 548280.1998 1158164.28 3531464.705 3732146.321 249510.0889 2706324.073 386874.0121 7317723.836 1776059.671 2101533.534 2578955.487 7694485.074 51113.52989 40930.91467 70456.56291 41786.65989 42237.00385 531673.5814 708857.8266 699077.0909 435379.165 437715.1176
6-Hydroxy-5-methyl-4,11-dioxoundecanoic acid 1940203.722 1757700.002 1132017.092 2939761.229 4837322.216 4498257.24 2680819.678 2334843.638 1272352.083 1148476.416 8792052.19 11443075.62 3778886.388 3354126.396 2264110.029 1926894.253 5004017.852 4750760.349 2982649.228 2489345.539 1919477.535 2020061.511 2188428.226 451541.5858 4384509.12 4363302.084 1396135.727 2114988.066 2770810.929 2016376.311 4684599.768 4856843.823 2577454.3 2673000.786 855340.6705 5020990.337 3579341.066 3995225.479 1163659.78 5548499.48 207012.1046 205493.4663 38044.63422 200400.5437 213186.6885 909352.4997 829500.7853 888152.8679 1016663.456 1016808.008
cotinine N-oxide 634508.9993 337445.816 2139780.552 1903695.269 1193475.215 1070378.49 585751.8096 572317.4669 450808.4678 511935.5788 930110.8672 537520.8447 170098.9862 242886.4084 2292939.171 1972834.861 1980967.444 1650776.536 1024796.218 960570.7736 159004.3307 422121.6691 595117.0454 363081.3368 1090645.093 927040.563 594904.127 712704.4642 6718253.881 5338012.625 9969963.542 9855577.516 12611103.22 11697275.08 6177827.763 6445831.812 3060752.449 2809838.885 3033355.302 2983732.294 24679.23671 25854.69959 29628.3015 25941.34197 34019.74305 1088138.128 1094663.2 1136616.549 1087405.973 1124002.433
2-MeO-E1 4927397.315 4382450.047 2697800.516 2263084.192 7704505.552 6726002.299 4937385.486 3767053.275 2790263.568 2383447.838 4834535.15 4119392.7 7259226.326 6207522.801 234693.2661 234404.2731 12340016.96 10354194.36 1196913.217 1030673.978 5124013.573 4073731.661 2300605.038 1904375.335 8781896.123 8132865.569 1410694.454 1304142.074 562849.7973 407601.1803 2310462.745 1903209.587 172204.7641 166019.9588 1428235.56 1214138.837 228778.6552 154058.5995 1839266.247 1555216.06 62641.57968 86110.3379 70250.1284 83784.63855 66618.73684 1845932.057 1813867.302 1684044.34 1667391.111 1783783.5
5-Benzyldihydro-2(3H)-furanone 3914503.365 3834813.455 2462730.166 1968691.697 4945344.261 3215149.216 5729106.186 5320173.074 6941591.932 6661539.743 3683575.741 3315213.412 3007876.958 2523785.491 2961311.613 2404542.456 5822623.064 5409850.5 5515636.382 5027135.491 2082203.89 1774740.398 4188149.612 3567912.689 5313913.043 6440846.887 2652850.795 2211922.144 2392446.712 1837594.143 7441981.495 7023011.048 7365143.593 6186891.62 8128954.902 7613789.644 10722259.59 9415756.373 13873106.86 13882311 158596.7127 146657.9863 166700.6687 171065.5818 147861.0331 2048972.68 1966082.792 2049813.496 2263257.079 2174256.234
pilocarpidine 2808266.858 7001670.43 3497472.253 7831320.055 3683397.702 10332629.66 3262197.104 7219439.588 2918334.309 7235957.565 3274986.086 6681249.39 3278521.101 6081356.099 3142123.202 8978168.192 3188114.438 8040003.293 4225231.427 7608124.007 5491601.241 6549521.375 4116406.101 8565410.502 3293128.368 10607657.64 5357234.977 8810457.059 3936113.039 9214467.534 1954092.387 5729659.697 3537050.927 9399495.949 3164924.576 2460229.825 2257369.696 6151880.059 2030117.046 2806245.721 3169578.46 3891895.837 2763466.934 2069989.258 2711675.024 10300712.08 11074955.59 12532943.21 12292249.61 10983698.94
N-Acetylserotonin 2051706.526 1957777.496 4019813.451 3533459.654 2907324.638 2278891.999 1469743.152 1670520.793 2966750.701 2321211.064 2854624.762 2398883.418 2456785.749 2323491.169 2381110.143 2211132.912 1926788.415 1476909.631 2398505.037 1775791.196 3255207.989 2561985.141 1831721.541 1443932.923 3916461.609 3331011.807 1713654.452 2311089.126 4055668.886 3554286.2 7293667.984 6831109.051 4772711.329 4785687.051 12231609.77 10878154.07 4330750.094 4878993.768 7182327.692 7302699.253 97216.9879 89093.64597 25546.12026 94258.88574 84515.4479 5771030.632 5507432.522 5593425.478 5292947.243 6115555.735
3,4'-Dihydroxy-5,5'-dimethoxybibenzyl 306481.7861 412390.7705 264000.8949 347561.6575 133809.3876 324044.9178 225981.3676 244743.7385 272203.6538 194232.6639 437166.1624 167773.8601 101641.917 229387.5523 286429.7852 344315.2378 317329.293 420993.6745 316302.1934 238961.6565 288743.1309 221689.5843 323916.7225 335112.0289 146067.9279 191211.7752 389315.3309 334664.3501 369839.1677 395017.9974 12715330.78 11479119.82 341670.0699 472547.4566 312763.5818 396964.0244 291593.2113 76367.4364 256845.5531 282606.8798 174402.4209 182307.6408 46769.31764 218235.3481 58118.9501 551280.015 163934.7941 169123.9874 599349.2726 190900.809
2-(2E)-2-Octen-1-ylcyclopentanone 216786.3368 211440.1878 210096.0476 230749.283 591731.0259 573838.1425 240726.764 200111.8549 352757.8426 322004.196 1750049.884 1702582.395 169514.1258 153083.3687 177695.9499 183956.7814 193523.1299 168919.3968 202235.4795 179571.35 388400.8246 318586.3593 198163.8791 168709.1954 794311.7301 801737.7272 459262.1744 319918.7432 490475.21 437543.2882 12032828.5 11957756.96 6070434.417 5355090.506 5934397.957 5699051.678 466321.4935 355290.2738 11137661.13 10667623.5 60477.59689 78463.92739 84924.71547 77923.00025 81672.64218 1395594.286 1340439.221 1425362.573 1421577.158 1515213.306
Corticosterone 1583123.559 1358522.748 2022167.556 2243893.078 1969824.59 2001407.155 611286.4302 550971.7023 5190510.612 4650004.241 4766224.013 4504475.034 907679.7427 726095.2608 1560739.96 1336516.197 707893.2905 595413.2065 12121929.11 12468358.87 1499220.488 1205114.198 1363977.548 1243257.952 9684776.326 7416293.906 1576415.316 1424852.28 9105623.945 9798526.27 2014268.857 1595624.804 1667289.56 1108429.062 1125743.672 3033889.144 1239945.282 985412.887 1854661.174 1459071.469 49416.1202 52175.36182 52716.66212 65473.90501 49211.46441 1229872.959 1324969.184 1031468.404 1079672.277 846212.2689
Cinchonan-9-ol 777562.2982 1126894.056 2479239.178 2342042.78 1898008.767 1601045.428 1789563.751 1804651.138 4306664.27 2719433.912 1170937.279 1041749.161 2027832.985 1409953.144 2485272.413 2064622.324 1615895.006 1186527.557 1669235.425 1870395.421 2781074.442 2375468.657 1941870.222 1627708.489 3078340.386 3259661.514 1364941.901 1359115.226 2881880.566 2657536.76 12111747.04 8184894.874 3757708.133 5498681.55 10217468.83 7910983.5 6215242.616 4721595.744 5514642.343 3060751.836 30469.72614 27039.67768 37542.79722 27775.20528 28990.80554 1682459.877 1477382.781 1589132.962 1785903.962 1970247.223
. 3502062.581 3078927.746 6646541.415 6210024.763 8174009.555 7315248.103 5829734.873 5435035.839 5628248.018 5378446.933 2443285.592 2199673.649 4664434.563 4180483.58 4952621.841 4317330.03 1452103.806 1165236.763 2507091.286 2365444.766 8604471.278 7025824.324 5376785.882 4283470.209 4053161.772 3759905.021 3543581.759 3818484.247 6720577.694 5549440.945 3065290.842 2951834.015 5190587.419 4672381.836 12504366.52 11162626.66 1982022.018 1816586.864 7663263.755 6164204.24 512116.8169 458875.9698 521340.0031 527119.2146 550739.3609 1080603.422 1071807.689 1121636.213 1073616.315 1138170.581
Isobornyl methacrylate 2646002.984 2625375.673 4416447.658 3587620.2 1448424.299 1275930.746 1136825.792 1760062.778 2671701.69 2412387.336 2087437.06 1651635.297 1443451.618 1044173.451 2350812.334 2198360.539 1681832.604 1695298.239 1817741.144 1493821.533 2127071.555 1517261.728 2076656.076 2294645.5 2170293.765 2112690.184 88350.71702 143494.207 4481909.132 4179320.819 12207136.05 8328167.861 3110583.935 3457274.689 8257715.571 6639976.282 5526874.97 4505129.805 6067052.674 4051882.922 134830.7786 147970.8445 153996.5647 51081.40517 126670.2155 1061997.79 996662.7626 1237026.52 980519.8351 1361967.505
Cladinose 5236551.93 3974775.369 5450246.359 4908415.774 6260721.934 5580446.905 6063567.175 5474920.076 5889786.539 5306283.815 7110350.823 6013619.508 5999013.765 6649418.41 2993992.052 2599614.283 6586141.366 6345930.875 5261927.535 5049192.923 6594158.692 5243518.615 4049284.817 3679944.273 7629279.725 7798609.781 3871256.184 3826594.508 5793701.952 4737888.478 10678028.81 10425397.28 12224493.85 9801507.108 10423879.89 11506750.65 6482505.962 6270661 8405538.517 9181269.859 88727.64812 35572.49062 37863.21816 72798.53303 79754.81078 3176819.599 3210896.383 3200976.554 3387187.016 3135712.727
NP-004036 4806281.234 4417797.723 3577769.944 3297396.625 4168060.239 4484375.758 3858499.405 3516611.493 6574845.044 5675992.491 4179855.01 4278602.756 1656775.545 1225488.739 10006761.27 9243132.032 5799880.74 5048515.597 5565193.813 5708114.418 941867.1855 1364133.362 4842850.063 4501715.836 3187585.221 4031284.854 4827032.712 4269108.18 3223859.251 2697648.929 9102634.781 8857294.656 1565183.713 2185278.506 11196466.7 11240912.04 9388790.338 8206480.725 13266165.1 5688294.147 175521.3553 142997.3435 157994.1915 192006.5391 121338.1418 2061896.517 1721357.113 2023114.579 2089981.257 2645881.112
(-)-salinosporamide A 122857.1035 121532.9431 184095.7637 314178.1372 255957.5713 230732.8199 220757.8561 202826.764 248865.4234 197848.6284 263171.4886 237317.6839 195942.1651 185030.3397 198143.3594 278556.4247 280603.4405 263242.6848 198361.9463 179364.0869 185140.6496 172572.7915 139411.0309 117300.7647 229582.5085 232886.216 441425.6326 484248.7378 1979630.971 174008.0164 12532469.44 11537349.87 7340511.144 7442943.242 652156.795 668510.7566 1241044.324 1074899.531 589388.1795 512435.4795 79911.38092 28110.69016 104824.121 67349.96941 25900.87217 346558.9648 182584.1202 349840.8168 171086.8859 347074.9295
Brassylic acid 3318832.513 3008165.605 4081691.587 3845093.38 4609364.93 4349785.863 3923842.688 3601899.447 3734909.657 3479403.709 2608208.057 2388523.353 3482620.873 3315807.178 2937623.701 2659151.176 3594282.574 3448819.485 3043511.989 3383144.478 4517486.623 3549632.761 3713535.008 3285716.083 3433013.416 3314948.41 4439201.119 4735060.119 6109069.158 5068668.204 4738714.932 3423911.263 3067138.234 3062277.719 13184411.43 12078663.25 3644406.598 3009749.057 4740020.75 3822918.926 914635.6675 825011.653 794953.9804 730901.3324 758788.6312 2904249.299 2698618.444 3170851.391 3165592.206 3471059.123
n-Amylbenzene 5035985.455 4177159.362 3125777.402 2873136.089 10866165.89 8933400.093 5273085.989 4963728.559 4990197.391 4394087.34 9608782.26 8429682.366 4973583.789 4518521.78 2061586.829 1788527.975 7895556.063 6791599.044 5326115.516 3483568.174 4407514.613 3768850.012 3176990.443 2515052.684 8211677.957 7676622.82 3564855.447 3531554.526 1004888.296 945472.96 1798561.498 1847069.628 1275501.767 1151221.696 6330115.479 6861104.582 5620479.234 4750079.285 13114760.64 12001391.88 118664.3415 245021.9992 121090.6139 247069.7581 118097.7478 2365237.161 2424215.116 2599871.06 2416643.417 2468336.093
Ethylparaben 3751802.014 3239837.862 3125410.975 3066932.096 8807707.205 7849429.857 2611250.613 2393926.61 5526786.985 3033556.237 11757548.56 10625826.53 1167042.165 1042263.91 2908863.698 2570001.304 1229949.34 2495378.941 2137887.893 2403044.246 1805422.744 1735026.334 4065574.702 3436690.326 5199826.649 7540011.918 2701416.44 2694122.429 3536946.923 4364343.573 3768621.632 9540048.199 4485693.357 3753427.553 1794191.864 1927928.306 4402220.728 2613407.033 1763450.969 6813581.825 442954.6088 385918.2842 410613.1946 466764.7081 396248.1957 1445382.012 1403930.851 1380211.088 1682512.829 1452479.631
Trideca-1,3,5-triene-7,9,11-triyne 229057.6068 129785.5383 456330.8238 305460.9647 423376.3583 418552.4694 266755.9124 140510.1184 137012.3628 202227.3951 1365676.285 1257977.254 2849542.944 2413815.552 286170.3407 82098.65582 891265.7517 837605.3939 198370.215 240936.7715 641702.4165 444216.6008 334828.6314 305565.8278 3517365.961 3633441.294 155960.4993 120249.78 909348.7357 784229.571 12168422.93 12067223.01 4626902.45 4844977.728 3520839.668 3339644.075 5461701.099 4627361.64 3359950.146 3541527.848 31811.37455 39953.91619 38619.24377 36681.3635 35373.98827 963957.5081 972733.8143 1018386.892 1057953.226 1000393.071
Bufotalin 725819.6686 1456451.419 1223351.629 124984.0479 174787.8532 1321811.065 656604.9002 128133.423 159880.838 1156080.284 179569.6764 161993.864 122788.4638 736078.0662 707791.7509 125909.8318 292520.145 995849.5166 476023.6786 155661.5161 196985.1946 225718.3096 987858.2482 773244.7349 130470.4878 125527.6971 468489.6953 901580.4579 171590.677 136039.2719 169398.5643 152806.5589 137331.9744 131182.5116 14188603.61 12399387.61 175269.933 162493.3618 202975.0001 184009.9111 193461.5866 161409.6017 136778.2455 148222.2554 171250.3385 613828.4875 622657.9026 652124.7554 152312.8024 235935.1414
(-)-Shikimic acid 6288202.954 5452054.88 2285568.765 1418563.055 3174780.841 3694146.388 7000017.707 6989860.101 3715923.145 7309892.346 956441.2305 934142.8924 2302950.043 3969170.195 1513769.641 1520313.179 4400281.792 5038372.915 13503070.6 11616832.18 1718888.143 5074636.458 9452404.271 9328808.76 5588120.11 6906211.43 4044342.913 2555857.188 1356070.871 4828069.973 3236947.022 770635.6967 2793408.879 9421866.258 3623563.146 1595997.856 852782.8969 874386.798 2707568.375 2589285.508 265282.9433 208121.392 357560.3077 210859.3863 64689.30462 3573862.778 3202372.547 2517343.778 2475019.363 3477005.338
N-[(2S)-2-Hydroxypropanoyl]-L-tryptophan 529262.058 744830.3613 3615740.536 3110701.711 1360019.417 1060041.181 2053636.339 2445169.846 4026515.824 4187827.178 1347040.299 1250878.958 2777082.514 1770364.439 1878407.749 1372726.836 1565191.655 1698771.08 3547113.78 2962244.329 3360503.906 2718214.239 964009.0792 682960.0359 3814550.779 4335482.606 1280136.96 1341976.865 4352830.544 3420537.98 10438690.01 11764112.4 11528168.26 11464291.45 10209791.73 9837982.179 3921487.483 2949066.783 8289149.402 6888472.414 28237.69732 46139.61097 42441.63853 31633.59901 27313.5515 1509888.19 1526511.171 1516746.646 1315200.169 1503298.916
(-)-carnegine 1615672.388 1239573.485 437853.5304 401977.9884 12298146.98 10527578.96 4214988.499 3219358.488 979050.9169 953532.2024 2906727.652 2790459.646 2303352.417 1949877.277 423796.4142 401157.2109 707105.9193 830779.8103 798473.9999 1165534.901 5046367.083 4829132.618 2198720.234 1929268.783 1090920.982 725124.8871 2791134.449 2581015.494 532304.3536 336685.413 2900763.234 1849016.527 548730.6396 1868681.062 723671.1618 4106845.198 2022927.271 1800564.815 3304012.584 2152667.396 113351.138 63229.67472 131922.2878 63685.6479 76644.24975 826111.3411 940438.4336 1114211.613 743218.221 890381.0726
2-Aminooctadec-4-yne-1,3-diol 177503.5426 164749.2199 224094.7126 201038.2197 180936.3058 146626.2571 146098.61 127976.6248 136036.2303 125354.1915 164638.6628 132054.7962 254036.0862 208595.3109 163542.7562 118720.2897 148583.4757 149439.7301 269813.2608 215865.2976 194931.4888 157672.849 150583.7486 145420.2467 159067.5046 156180.912 185660.4477 201504.4129 160847.5933 141359.2523 281038.7688 185440.8791 147262.5612 129717.4717 133165.54 144571.357 219689.1599 117788.5802 202407.0183 194093.9911 95574.1993 165317.3378 162223.4542 147764.2666 120759.0257 11464597.21 12308430.16 11299820.39 10465641.55 9671646.04
3-oxolauric acid 7163295.646 6472352.679 6246339.963 5362774.887 3558004.58 4677812.866 3934888.489 3542193.522 7230505.247 6647590.676 1047587.661 2173962.245 1119068.268 1214642.408 654318.9044 963379.2791 1182733.917 1316096.229 2075331.551 1928497.545 15802115.5 13585629.68 9949940.687 8977590.194 5342521.744 4853288.006 5158450.275 5307018.487 5770705.189 4576136.389 2156836.855 8140319.103 1789767.226 2539617.716 1523809.45 1654619.087 1271064.286 1409931.584 1476710.233 1178893.962 1107470.056 864312.2895 414781.2319 596013.7552 656407.8399 1481134.953 1546692.223 1316097.177 1274526.801 996025.3211
Docosahexaenoic acid ethyl ester 93643.57166 134309.1282 105168.3 98196.86776 12304830.32 10821430.21 117799.4603 176824.2955 162930.6716 159406.6801 904270.3033 848245.9059 103917.462 95582.37737 101149.8441 99879.88003 123425.6598 108194.076 130243.001 118874.6481 94947.6324 90976.17261 338392.4079 267285.2406 104778.3101 102487.0401 3475884.987 3362714.865 142806.8447 201624.5018 142971.4076 134914.007 162048.167 132635.3025 218634.5883 225244.3432 266851.3458 162882.9389 437654.9149 277046.106 108009.6512 91904.97753 129269.9078 91022.0808 96590.36218 773787.0126 582300.7684 946156.4411 854262.0544 1168501.454
TO0127900 2651189.21 2547062.864 2645840.484 2123826.444 2661649.756 2382398.864 3938067.889 3607322.41 5117062.556 5131591.89 2618673.507 1751109.542 1913829.946 1940665.281 2634926.65 2342238.426 2963282.197 2790421.755 2375490.02 1740488.678 2090592.274 1755998.8 3450129.481 3600677.989 3288933.711 2743638.992 3366721.136 3863848.403 2162978.557 2082995.624 5115070.415 5379922.972 6083633.416 5362196.827 1943254.298 2227981.169 6846772.797 6861592.627 9874520.483 10969274.65 324853.0333 237851.289 256409.8597 147507.2409 311556.0362 1594410.465 1433498.267 982313.1226 1649344.239 1276862.98
2'-O-Methyladenosine 562718.6765 1187578.568 743104.5294 998962.6494 1992780.362 1930344.823 1476118.829 550060.2593 1841982.851 380009.0422 1270808.89 1321447.887 1484819.87 1001765.581 833453.9242 985251.2698 1428077.788 1490004.716 1348513.932 1346618.34 808740.5136 889620.6704 819661.8684 689054.4129 656696.1976 1142356.088 1634195.156 1540145.999 773417.0842 1292022.407 6916810.398 8054385.44 8632601.47 5222710.818 5072321.603 4922830.046 11344048.7 9425887.236 7172535.794 6131530.195 34326.1226 40396.15788 39284.85447 36749.2872 36090.31717 1265211.42 1138811.859 1048747.805 1197502.723 1298949.203
Plantamajoside 4062110.048 3439169.739 6692637.836 6857698.916 4791648.67 4775355.865 4500448.712 4162161.476 6650612.018 5164727.158 4839338.14 4933702.553 4382702.953 3882092.08 3700446.478 3817098.441 5350656.653 4011972.155 5069950.902 4198903.343 5255141.808 4665384.729 3923460.065 3672148.031 6523899.389 6107499.187 3083302.179 3180189.112 6428021.525 6268321.594 11322540.05 10860924.6 8118226.074 8058088.351 12350193.57 12495568.74 9815604.095 9240759.657 9495339.031 9357586.598 29963.60453 60267.37808 38025.83465 28323.0223 30793.85362 3238046.538 3148501.414 3313717.197 3102698.633 3484652.335
2-methyl-4-ethyl-5-propyloxazole 528419.1683 561436.7493 189954.1934 3402055.854 938537.4806 951983.2719 955128.0035 970005.6706 3423848.561 904555.4657 2126220.291 1977358.327 4211394.606 964157.238 113408.9388 81270.03639 4614655.97 4232915.798 3555030.09 3417087.159 872817.8332 608278.3254 317207.1913 209490.4939 1581078.68 1690187.89 145667.2178 225174.7509 341049.0846 309423.3928 554856.3665 637382.8753 255209.0463 209188.1749 8867404.337 1481766.024 5009346.03 4814903.208 3148486.078 11854944.32 49010.23401 41744.5603 39198.98546 38808.12191 43510.03619 311851.186 353291.2654 398852.1711 388765.3533 316572.8088
2-(2-methylthioethyl)malic acid 7456808.82 4081328.727 5515038.282 5560988.175 5711270.441 4314495.178 2492929.946 2382495.588 11304641.35 5359831.523 2958531.837 2605610.498 2044450.98 3063257.349 10322735.12 5712479.739 1440554.526 1535947.777 9074574.45 4091082.247 5065891.879 2410329.843 5121936.879 2135098.885 7980699.933 12347582.71 3454149.486 4365973.112 5201560.932 5717542.171 6974356.339 6062183.886 5676116.776 5628227.123 703834.7342 733964.7061 778359.0987 756837.9775 3797354.912 4832695.159 40437.57485 46905.41384 44196.91944 43793.82066 43482.54427 2697381.189 2284793.737 2976649.725 2640741.403 3876543.66
5-Butyloxazole 10844302.26 10063218.08 8985675.656 7937100.597 11802236.54 9330633.189 10687026.23 8905522.076 11058026.51 9237113.649 1304573.616 1438695.184 1691906.213 1521563.701 1384744.725 1045853.474 1623421.696 1330140.602 1677516.847 1366673.897 9915568.109 7020012.636 11084513.81 8343358.675 9906394.633 8760758.173 10704782.55 10555063.2 9190308.626 8693604.262 1249756.835 1182189.882 1294542.634 1005918.086 1465583.417 1480521.004 1233644.644 1127757.598 1438462.092 1410899.54 2509046.438 2174902.627 2488927.616 2385619.839 2454700.931 3170355.117 2905179.473 2951260.429 2873098.228 3480338.704
NP-004038 4136913.565 3125609.378 1317853.42 1091702.528 10576966.03 9527304.373 4857128.905 4884124.386 357620.8617 1469091.659 10720099.23 10460479.24 2688371.384 3557103.102 620656.0316 617812.8541 2014764.377 5990444.231 1703133.016 1474717.46 3767370.195 2042203.534 548021.1627 371673.7757 7813028.451 7114505.866 1428184.752 1427564.259 264066.5818 760997.6073 3802731.314 1708461.904 1046727.232 610887.2884 1434040.851 1612965.624 967557.3387 861329.7663 1793881.955 197667.3747 400989.7573 349895.6339 409852.0918 361204.4812 43070.58196 1148532.275 1173386.049 1267535.395 1157680.502 1208629.594
N6-Dimethyladenosine 1656776.726 1495242.86 5206315.888 4434404.11 1935438.722 1615483.323 2852585.376 2978455.072 3536867.823 2644349.743 1998684.299 1872754.333 2996740.528 2783493.942 3976464.871 3582581.641 1704046.607 1454546.116 2589239.293 2853243.454 3964596.434 2887112.066 1979154.467 1867270.029 3810453.271 3328102.356 1491272.773 1542970.702 4788128.389 3734141.33 6331525.969 6294622.359 3802216.067 4012983.268 6040401.724 5795752.67 4144302.329 3078442.086 12653800.35 11083059.25 26628.90173 24443.92943 33925.31998 24996.99538 25967.89265 1686824.888 1656284.952 1833512.52 1731046.036 1875712.482
N-adenylyl-L-phenylalanine 1762786.12 1759091.022 1907599.022 1687551.3 1489256.166 1432164.689 2583866.878 1922572.343 2193269.274 1710912.463 2238289.458 1410334.085 2444495.853 1895701.973 2698333.578 2553952.26 1483879.736 1235280.727 2028710.851 1870034.935 2308523.516 1705303.731 2757830.236 2247723.589 2258158.566 1869870.122 1147447.189 1308585.147 995591.6017 817421.4933 6519740.047 7597700.056 3855679.15 3503665.164 5254355.76 5875638.04 4671626.736 3775733.333 10456161.51 9494910.229 34298.86582 45941.49372 36294.04767 41938.3211 38272.49111 1353337.258 1352707.508 1159459.044 1108364.739 1083073.403
Eluxadoline 3007279.839 2778360.564 1223690.537 1212843.211 1345237.695 1105190.482 2685366.415 3730505.438 3306357.103 2838487.941 1022529.328 683507.8826 2181307.943 1565221.551 4225991.359 1750385.999 2792072.73 2305458.79 4079278.275 3525310.978 2312093.964 1736542.781 10601367.21 5957814.773 4633673.973 3226346.627 655549.6164 722426.7808 2585832.269 1631319.416 2145641.252 2359437.755 2650690.043 1502409.733 2650088.222 3162853.709 4554992.573 5736203.856 2844096.044 2995006.695 63635.7165 55879.06051 82422.871 55314.00148 59160.15102 956552.7281 984137.816 837678.8934 880467.6641 819243.5283
ser-trp 4081536.638 3929649.346 3720092.491 3675804.319 5169064.394 3124065.923 5998873.283 4046660.509 4754071.044 3752537.604 2189108.28 3948567.193 3394672.403 2768690.599 3849676.903 3387756.72 10646418.3 8353940.146 4774426.071 3785775.894 9316344.253 5010042.822 3895731.006 2866554.96 6351684.433 3891844.7 3279947.259 2843539.16 3405838.306 3118365.009 2106991.89 3901342.862 8889127.974 7651639.082 4385088.448 4569798.616 7426230.284 7358875.799 3861972.331 3772439.107 51812.2216 40029.42634 45439.99497 118877.8958 56205.13999 10867162.02 10765347.54 10662299.78 10822764.23 10869722.48
2-Butyl-6-methoxyphenol 1550736.351 1328688.454 1077087.737 1168943.152 2883433.877 3847662.592 1853028.58 1418809.732 2925264.779 2448081.723 5346370.886 6268849.901 3135876.314 3818624.229 552684.9475 783147.4091 4371036.895 3828418.471 3911019.373 2857087.831 1835732.969 1348211.746 1751141.014 1667058.414 2758889.245 3401550.491 2791668.967 586707.8352 2855709.095 2359559.251 4068171.192 3918613.911 6828405.691 8622524.66 1328722.122 3980172.425 16348096.81 9760006.393 14883998.99 12394757.87 836212.8454 525084.1061 1069903.009 615094.7897 764859.7306 1619015.303 3536495.594 813068.1318 710600.6757 828121.0162
9-fluoro-17?-oxa-dextro-homoandrosta-1,4-diene-3,11,17-trione 901278.8047 910472.0626 3496725.764 3139671.395 1008700.045 1049378.862 1088486.296 1619188.912 5980511.698 2879889.817 1125186.361 1182268.435 3215836.111 2303380.837 1438595.778 813887.4604 1877141.744 1287982.218 2223560.633 2087028.151 3594974.184 3462975.96 1556102.152 1281403.737 6735173.34 6852562.291 1488944.241 3110223.512 4564247.807 4934836.387 10514035.94 8658384.745 5161092.657 3865304.717 8078722.931 7886317.254 4274401.486 4283783.908 6064880.821 6551785.639 124512.0751 112611.1882 116225.9042 87684.74652 32761.50679 2075262.39 2094721.68 1910983.016 1953720.969 1984342.165
tetrahydrocortisol 727921.3115 701639.5553 1563669.142 1183369.364 1184827.759 277565.9944 10195747.8 9872583.7 3593754.042 3699534.848 1427340.527 1304938.543 10489194.26 9946307.99 1594984.762 1397206.417 591081.5678 759594.8268 1888698.322 2230992.395 8817311.881 7536079.528 775781.9318 679066.5217 955276.5475 541587.7644 642437.2251 589081.5964 1348696.321 3256563.866 1426531.602 1555440.271 904619.2404 1067189.111 2564068.575 2325209.06 919282.5703 837616.945 1173505.865 1194769.288 74473.55621 60880.76538 101666.2959 58727.09131 63414.75433 592047.9809 682962.5124 689322.5296 471250.2666 560082.9192
3,4-Methyleneadipic acid 8367200.848 6087311.351 7342042.422 7569794.824 9625712.134 8734585.192 8797694.407 7549366.718 7261916.508 7563909.288 5422240.7 6955004.217 6582670.869 6577777.392 5557336.318 5550394 6307763.088 5282790.284 8780480.677 9056941.311 8169512.216 6610446.247 9582469.038 7785934.556 8377831.844 7184905.853 11751501.08 8856375.273 7547415.803 7177163.224 8775337.559 9821985.996 11085302.45 11155611.67 8179862.002 7956083.384 8024876.233 7622538.13 7445508.575 6272450.919 1416968.386 1345999.687 1452753.312 929506.8229 1463593.236 5621128.971 5794153.759 6097225.162 5917018.322 5734058.287
(6R,7S)-6,7-Dihydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2E)-2-methyl-2-butenoate 906428.4699 858221.7118 1038016.094 1047521.8 1114727.574 1020492.913 862500.6902 979133.3445 1198272.237 1092266.065 938628.3861 766069.7762 843770.1437 737487.9415 247630.9364 196635.9214 1972369.638 1763883.646 3903850.978 3399197.141 547260.5859 403334.6566 1899588.89 1651136.986 867126.866 940934.6715 490153.0894 562677.0476 2983535.603 2589319.043 11255439.53 10103812.12 4254316.128 3836074.431 5068637.413 5545216.426 4014787.181 3428781.957 964484.5781 802839.3166 60501.45875 49225.86072 39785.56387 45889.91167 30553.06062 716352.7257 774974.1115 908324.7897 768031.9193 777471.7686
NP-016714 1859241.937 1412234.232 7267166.224 6840629.073 6888702.962 6345771.049 1779888.589 1740963.81 3190114.127 2650803.869 5892131.515 5373109.613 4148570.223 3344115.135 3226963.612 3094524.065 2202622.296 1917609.481 1725512.203 1390379.31 4949564.532 4317072.114 1992009.782 1633788.988 7407903.118 6666641.668 6384614.216 6115648.569 7454754.832 5628246.901 9029936.958 8794660.804 3176934.086 2980940.153 11789107.25 10886492.74 4945013.764 4477319.365 4877429.423 4308381.354 150752.6714 110715.3227 100785.1557 49112.56779 132766.4377 1827358.683 1880205.626 2001558.882 1996759.173 1887110.608
NL8513000 12815257.33 11781789.48 10142454.49 10125404.01 9885247.347 8487691.535 7790410.805 7481338.65 7825868.497 6948307.066 597590.451 622191.6768 693401.5667 637620.1572 470876.6572 447374.6855 540039.4679 558519.0144 479648.1104 524797.3187 11708006.12 10034690.33 11810443.61 10131350.75 9921836.361 9544024.496 8931284.527 8594451.653 10589342.77 9212649.684 847892.2353 674936.2897 778292.4639 681133.5748 792282.4701 686033.4176 952427.5253 698816.6137 819660.5636 765296.5071 217679.462 351393.0688 153823.9991 228501.5718 215519.3492 621172.2491 621940.9251 584741.3761 581636.5701 573938.8853
2-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-2,3-dihydropyran-6-one 1205112.407 839880.718 2843775.629 2100321.131 2507340.306 2992148.082 2035859.506 1387429.059 2392787.521 1802078.243 4161514.196 2984002.223 4257902.418 3426168.92 5157621.253 4587340.268 2187566.94 1785893.374 4478477.119 4009589.238 1376539.132 1293670.352 1469430.713 934245.8128 3518812.854 3163701.429 945379.9797 825970.0013 2015957.991 1615136.778 10491037.07 8720534.133 6796826.44 6873273.171 12954134.46 13110815.59 5311521.824 4860176.991 8724399.589 7512594.941 526879.0159 423378.8626 353566.3844 336470.0038 491169.2959 1926200.786 1800718.61 1701342.924 1761081.162 1978119.739
8-Azabicyclo[3.2.1]octane-1,2,4,7-tetrol 1537786.258 1453648.524 2085665.209 1667187.94 1697553.872 2104889.881 1295904.421 1570824.604 2126550.4 1927427.502 1904925.439 2080569.406 1921799.351 1559217.718 1451486.175 1385505.69 1568016.49 1561117.784 1507929.987 1464759.009 2149686.003 1519625.794 1912193.602 1387329.454 2273061.284 2101212.822 956115.8117 862930.8825 1708429.606 1436483.737 2425392.575 2397005.518 2437211.578 3064201.522 6244626.979 6789002.666 9769676.186 8594386.674 8959557.62 8714010.027 147516.3538 147346.8815 140832.6265 117848.9982 104557.4417 760273.8383 720705.0256 735227.2413 809949.3169 843853.8714
N-(2,4-Dihydroxy-5-methoxybenzoyl)glycine 5881705.467 5329175.3 8278387.517 7852426.33 8692324.64 7633495.702 6318169.138 5744739.319 11186007 8993631.177 6257341.175 5457504.495 4801240.97 4243043.55 8087073.801 6776986.391 5750266.094 5470013.307 6841160.999 5961371.374 6547099.134 4870035.049 7357440.32 5955468.27 9076621.33 8722205.129 7822671.445 7842229.778 8027013.851 7121591.315 5522508.218 5826885.219 9122982.231 11512848.28 7670888.076 8239213.533 8131381.174 7022186.473 8219615.873 9374959.885 105452.3363 59412.29362 57206.85708 36529.20839 36076.67031 3928654.1 3799543.464 3730901.103 3929123.306 3987003.201
6-[(1E)-3-Hydroxy-1-buten-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-one 3686103.547 4318964.482 1759940.745 1668129.342 1725538.035 1567721.922 4113722.834 3852606.697 3752004.397 2457188.871 1239162.115 1145410.126 3685721.767 3482859.35 1707660.538 1503930.414 3881945.058 3843229.521 3413056.409 3145072.84 4680018.964 2880357.492 3163927.752 2781167.207 3529197.204 3541354.423 1653220.424 1542056.964 2048302.941 1416788.384 5093099.768 4319611.631 5145172.407 5313159.454 11539937.31 11244101.73 10934422.11 9467224.608 9205759.197 7110662.758 194716.9572 172749.2958 203526.501 167655.8184 32150.17266 1448559.558 1564246.017 1640921.091 1433081.206 1410913.435
N-Pentacosanoylglycine 124284.3735 115827.2085 98976.7243 103978.4552 102867.43 104024.0068 85980.18704 93809.92762 100901.5756 93479.03532 113722.2296 110400.0118 121105.8683 107882.0112 113118.3865 104954.8196 110314.9595 101119.1238 91418.18902 93862.07138 120193.7427 111103.3666 108243.3567 104955.3258 107871.7883 105965.6179 100073.494 97280.14002 108797.2093 99877.52429 114158.5488 110633.3212 101016.1702 89879.55432 89722.17844 90262.13355 105746.07 102998.9097 117845.4932 113717.0338 110269.5325 122332.0434 102518.6359 130853.0134 117332.3437 10240157.62 10245583 9834367.559 9709742.397 9921795.442
MFCD07778083 120863.1035 107764.5497 4206264.701 4321975.639 164157.2982 283330.043 1217890.744 871274.3582 1299365.445 840281.3244 182177.5233 262218.8776 3906801.053 3417805.906 273415.2149 158493.3711 119184.9241 114033.4292 474823.5957 375284.2835 4507329.305 3781162.439 209288.8585 511882.8245 4258532.858 3887241.025 104831.9515 127335.8424 4142748.36 3664019.509 11055307.38 10884123.06 929053.2495 619528.837 304029.2169 302026.126 271731.5082 276953.6117 331581.8743 357078.6335 30060.5126 26616.6003 36604.12993 27274.58819 27843.26663 903793.443 949773.3817 930032.5345 819168.3452 848452.5944
Diethyl (2R,3R)-2-hydroxy-3-methylsuccinate 5528549.416 4942228.843 3643734.576 3232680.231 9048910.098 6625255.745 9051340.387 6802308.763 9747552.456 4527940.776 7583267.086 5920688.172 6130585.168 4368658.852 3202283.76 2656448.542 6381458.899 6282098.577 4067066.749 3579318.858 9124877.564 8587312.413 5094648.135 7656169.087 10130402.74 10440554.24 4433354.009 4428753.918 8801441.989 3858667.317 8339009.521 4315237.782 3966535.831 3581171.423 7449853.436 6524856.144 5558330.639 3102691.66 4636533.592 5905399.928 555139.5931 399089.3978 569914.4845 368153.0161 305824.9723 3374642.895 3394052.623 3592778.323 3194707.765 3554024.85
CY9070000 1311306.315 1399953.813 894236.9921 854353.4189 4127382.323 2905264.752 1428395.644 1161759.89 590616.348 607298.5891 3347779.73 4238655.93 1634002.932 1619047.16 354247.722 441007.0447 1993183.964 1625642.835 459467.6189 397311.0744 1007042.522 905587.5122 1428193.751 1061657.141 1039986.72 953456.4049 2204892.807 2523483.156 3931972.235 2899057.038 11239150.23 9415675.826 3864382.464 3451660.428 5273510.229 3717219.945 5148721.114 4445952.358 814386.0712 716668.2958 107658.4479 80182.65577 32320.85226 96065.21096 102595.4023 1051206.101 951028.9141 1160191.032 1100385.564 1357737.196
Cilostazol 2136489.264 2353307.838 231717.8996 207384.2979 560192.1819 1027550.168 1107960.05 1239221.449 1083064.668 599522.4402 3333977.592 196262.8729 190192.0276 268031.2155 220516.4548 289330.7495 9934620.336 10101232.69 32308958.03 682364.2059 153861.7875 269616.2271 106242.637 2928189.719 171816.8098 169077.6611 478244.2498 503739.3928 602511.363 1044222.488 12560972.2 11362678.11 26711716.32 33372529.14 64493034.65 54295390.76 68729198.39 51201062.99 33614477.31 32794571.44 1580002.539 36139.13743 261464.1706 90493.87529 101031.3696 5139756.458 232448.6527 5139756.458 381266.6049 67908463.81
6-(5-Methyl-4-hexen-2-yl)-9H-purine 3114821.062 3752319.037 3991551.602 5128725.535 3750970.321 3773655.395 4780877.043 4018142.911 3302788.053 3109503.377 4985585.81 4541271.201 4219006.803 3724032.97 2721788.955 3021644.15 5752212.577 5160167.967 3295383.947 3327356.646 4648729.215 3624611.114 1073105.262 1002844.412 5326829.322 5100685.944 1610900.086 1513124.78 3933439.901 3078090.413 10000406.49 9216823.186 3290275.388 2844950.611 11898064.21 12615971.67 4932039.861 4755437.777 8188403.336 7515314.711 108914.9684 104464.5539 62425.18392 106581.8837 121244.5217 1947900.503 1817814.071 1722119.927 2006107.376 1966785.337
Methyl alpha-aspartylphenylalaninate 2487070.793 2386104.173 1551893.451 1580140.21 2463184.859 2228271.21 3320052.048 2971855.445 3355868.622 2872552.288 2367426.109 2986627.019 2230666.164 2123695.607 3366841.508 2846921.899 2671054.42 1620509.589 3888320.949 2320901.52 2580272.558 3030861.032 4472454.976 3588998.92 2578795.463 2548090.114 1899777.485 2699243.066 2754594.971 2693848.541 9531912.508 6088385.818 4258153.002 3814517.727 9052336.668 10072806.95 6233786.151 9180699.564 7459640.283 8481499.134 174891.8773 26334.91252 35950.58527 150128.9287 147618.9513 10251299.35 10124873.89 9962466.994 9869930.991 10250907.89
3,4,5-Trimethoxyphenyl ß-D-glucopyranoside 826901.9143 492131.0674 1183898.274 2204980.792 5890664.03 5262293.995 728844.1504 732177.845 1474497.55 1557122.741 10239343.33 9798104.694 1274038.877 1283436.841 929279.1673 834015.2048 505888.8252 770863.8918 749229.9354 837619.9466 802484.036 1143289.277 521598.7802 448084.8511 1491608.08 1998222.122 2502797.931 2055929.44 1729701.486 1240219.241 5492213.756 3019065.344 1794985.984 1865166.742 2741099.425 2689189.856 1955076.525 1855984.101 2045879.749 2070071.087 30752.25842 48657.72198 40231.62266 46105.78606 30384.25313 1069864.907 1119124.128 1137919.184 1009379.563 1048251.816
spinacine 9215055.974 8399869.297 845345.6593 861171.8725 4256211.332 3649266.973 6874164.65 5778057.845 9654504.898 6699484.894 2133551.939 1986199.666 8249787.832 6803174.595 2242838.271 1571295.528 5614477.84 5423944.215 7953207.225 7155330.661 6169454.047 5246687.939 10016734.92 6917392.244 6921003.299 6879177.362 3609351.852 3455170.494 1648136.275 1414283.015 449325.2593 468767.5095 3661712.031 4146462.267 10133469.76 10738877.65 2169565.915 740962.3678 11963468.54 3827496.766 144359.1988 133701.6521 169800.2469 131026.4643 138310.6587 3136263.613 2959133.186 2791074.873 2969004.844 3158661.786
Benzylformamide 4572638.437 3661492.898 4443692.683 5957570.246 3392739.199 3365172.406 3684516.92 3569584.52 2249375.139 2052124.675 2866101.522 2779390.816 3247403.851 2570721.807 2498515.034 2451934.38 2886925.355 2585973.198 2222555.637 1982088.526 7625159.468 4082306.633 3937054.701 3373544.277 3604490.84 3983364.711 10954668.94 10283890.99 4629800.355 3782620.319 2399054.397 2518941.278 3259519.207 2733760.238 1862024.02 1565880.51 1984284.083 1956655.576 1660303.864 1515643.109 1033784.911 957136.9128 1170693.499 889239.2774 906579.1497 1057261.049 1106844.288 1271223.342 1008289.626 1177644.897
phe-asn 2668525.663 2370621.869 3399686.776 1689000.584 2215219.822 1999633.166 4573391.614 3988903.389 4436603.149 4138344.232 2208519.185 1802818.923 3035463.019 4211569.267 2575720.452 2174714.745 1539648.644 1468070.217 6042015.731 4262252.733 4478259.586 3773125.319 4383506.52 4870634.471 5465120.66 5006662.723 1106168.085 1353961.565 3663188.904 1890641.297 4225227.102 7724528.163 8809196.531 8135425.928 2812390.619 2092172.232 1593724.346 4974493.832 12713999.54 6234878.645 40815.78046 32274.86352 52878.87237 33449.69774 51506.89253 3773503.251 3597476.84 3990784.414 2906457.63 4387881.292
(S)-Equol 199534.1982 170318.3253 914063.1804 763157.9812 131382.6617 153426.1462 239874.8516 253634.5705 399735.6835 259328.8312 114762.4781 172480.0956 623075.4748 517023.0446 590867.3453 515816.8666 314468.4242 343322.539 483330.6254 478390.0071 342973.639 355785.7257 253606.5562 258916.3026 846652.1701 804717.9176 122402.2562 132550.8882 689558.7543 570062.6306 7148738.532 6912432.068 1506930.29 1295739.832 11977025.48 10369469.37 438004.8873 279793.7794 2575021.394 2192065.567 47180.90623 50532.86263 47708.89157 47472.2472 51110.57812 697136.5566 662211.2805 789391.8267 820825.3896 822518.4853
.ALPHA.-TOCOPHERONIC ACID 1628513.278 1553501.137 653787.5706 678684.8823 2651862.156 2464872.525 3293847.874 3308304.786 988870.8019 763511.0634 6291941.637 6029861.652 2294463.385 2604855.512 1278406.415 1262733.384 3819693.671 3898796.657 1053494.534 796209.0697 1237374.27 1247138.491 1538042.457 1480963.65 4269657.161 10549540.18 442858.9114 446403.9083 293508.8772 1921656.513 3917982.682 1062075.132 2257785.228 2281424.796 1401244.259 2683501.583 2194725.531 2101287.668 2548537.031 2657338.996 495259.6475 542304.9864 458461.698 524241.9511 29616.54282 428127.4604 409885.9764 339083.7867 409095.6012 379773.287
Thiethylperazine 359157.2563 475633.4052 1173788.583 1123347.986 482096.808 686298.9996 1023206.667 588553.493 684580.013 961128.8132 417414.3656 499494.6628 720484.1794 443348.7267 828320.3329 959551.8925 689070.2492 587205.36 885486.3987 499340.7271 1152737.662 612529.0589 716945.7502 561207.7868 762004.7181 651284.258 665605.6768 640300.8642 1589653.073 640115.2651 10078055.69 8448917.922 6320142.184 7513989.558 8569819.426 7297774.649 4962583.751 6360960.669 5841019.146 5426785.763 51914.2788 33578.67726 66514.41774 38854.61923 44199.04312 1501881.41 1555957.406 1814270.324 1850286.656 1567567.617
cuscohygrine 5868339.83 5610328.95 6043749.077 5674727.103 953218.4022 738570.1159 4524719.787 3974883.34 3861819.621 3322776.024 3480314.32 3003860.486 1718210.175 1566881.524 5677497.416 4798279.395 1740659.272 1495451.394 2363000.625 2124361.907 1941150.928 1505686.903 1234196.181 923415.9023 1722891.683 1833398.871 1865246.57 1666126.513 2860845.434 2175078.749 8605320.623 8199603.046 2824639.179 2978491.994 10816949.98 10842546.95 2046045.694 1773066.711 3703580.336 3609305.407 107041.5695 271003.8535 83925.77912 83429.36957 76254.00971 1242670.81 1202980.923 1296803.76 1211555.722 1376752.479
(2Z,4E)-2,4-Hexadienedial 1021369.784 991870.3814 499370.4269 810483.8229 11297015.82 10140731.16 459370.9443 455404.1338 1697083.091 436190.4922 7891553.814 6040234.518 716872.2467 670922.3264 455960.2045 442648.8101 725204.7019 551551.6001 613682.9916 399448.997 574572.9509 334114.7936 419579.7026 415078.1725 805947.9877 528146.6531 2443457.426 2480344.861 546368.0059 891113.4194 1285617.125 1503331.366 1665615.092 1780542.479 2272476.794 831565.8721 932688.8375 1256589.352 2381279.261 2262791.763 706351.5374 433063.4024 70291.22753 548695.1561 664194.1488 327932.9609 373810.4247 505835.4983 1231637.233 335245.9388
Taxifolin 99580.42353 404730.524 187838.1123 165531.6677 5411233.77 4892559.404 293853.701 164723.9971 387429.188 452162.8793 9575710.025 8765506.344 428046.3233 397347.2598 109130.2354 124094.6219 644148.2152 817733.0931 93323.5216 242609.0329 113763.6039 194092.1287 84866.99522 75361.52216 421815.862 415506.2664 723328.3801 667248.1335 81771.56531 182656.8349 195702.8889 196862.2033 165800.6649 156819.2648 235804.7843 257669.3843 210589.2229 204686.9682 251848.7422 278095.9962 32654.38702 28421.84106 40893.35054 29182.47002 33928.62428 274578.0964 243982.6405 302208.2801 302964.6312 347208.9352
PPG n4 3643695.569 3614920.841 3852555.711 4411077.724 3402546.752 4043455.589 3734917.169 3978041.539 3136571.014 3574382.279 3901516.446 4466589.953 3084924.691 2979380.091 3641507.118 3708125.452 3592306.969 4302113.849 3055589.018 3596820.933 3662683.19 3085917.475 3324384.95 3365686.768 3140150.859 3924323.841 3761204.992 4095614.727 4181448.913 4795356.313 10862634.58 10891554.11 8479246.076 8110256.279 6945273.073 7175328.429 5624980.363 5843287.591 7532488.41 7873702.832 1877261.577 2574920.5 1986006.787 2043099.843 1801288.251 4542379.903 4663299.022 5077667.718 4876210.045 4865274.098
1937030 5771096.421 4539120.653 6643423.086 5884665.912 6346497.757 5824677.925 6454213.986 5860798.605 5412974.382 4553429.312 5119414.065 5399328.771 7258174.562 6176541.997 4782957.309 4027662.322 4370358.831 4417985.811 5721135.13 5452567.036 7939468.724 7378978.172 4728219.466 4151021.286 7742389.523 6844351.106 4694157.441 5553277.865 8961998.242 8206159.964 7602548.399 8564832.796 5210616.5 5583090.526 11162873.93 4852950.071 7885482.894 4118753.31 9051685.629 8238265.04 420691.1387 212201.0028 193295.3286 159653.6917 290478.7009 2900626.666 2833409.969 2839587.219 3083505.811 2957987.571
CU8460000 3397841.939 3176948.237 4346169.023 4003683.245 3690391.938 3483324.338 4142994.396 4715736.968 6260838.746 4484761.363 1958737.883 2215065.279 3132652.191 3390532.95 1806351.723 4052643.466 3455577.138 3217190.973 5570990.666 5714804.164 3243558.157 2268229.407 5292421.925 3894309.448 4157621.981 4118623.443 3931759.316 3709997.1 4501059.943 4331621.195 10109587.25 5338535.081 7991884.909 5883618.002 8799877.657 7976030.478 6147899.389 6520373.183 9736396.83 7849418.563 613392.5266 433391.3664 665829.8307 137694.0198 591813.4031 2454015.205 2445647.994 2086312.769 2341815.362 2179543.515
Acetanisole 327628.5523 2376759.901 1526272.15 1132284.064 2550523.124 483750.9696 1950203.196 1849167.38 910239.5536 686123.8103 341065.9759 2239177.65 1878635.65 1777997.392 980010.7775 723192.0882 666923.9884 523850.9896 2766134.9 408088.2167 2061444.624 1820575.704 768825.1405 738655.4019 1435600.786 857749.7198 1729280.902 1419420.218 2511327.854 410083.7138 5478208.664 4740542.66 1493249.926 1301650.969 3394712.668 2739458.105 2887372.453 2713042.041 10443496.28 8627057.219 35531.39556 560750.4099 475707.1415 506905.2639 535420.1567 384265.5003 411172.7254 1747191.113 369185.4064 313109.1893
U-69593 7830953.695 5449990.511 10112454.96 7232192.602 10602283.72 7365193.579 9752434.765 6061518.829 9860756.939 6408932.517 689614.1244 532890.9141 1299418.41 933514.4245 735117.2805 614185.4431 1062596.491 619224.1173 777738.6926 570449.4837 10213019.5 6929083.697 10034586.54 5582301.315 10114635.36 7076023.87 8732418.389 7271423.079 9345499.758 5911413.756 1392145.688 1110239.611 942228.166 966088.7954 1348174.486 1096475.021 919072.0206 631178.715 1320387.406 806406.7549 129594.5071 216407.0261 123057.686 170239.7778 350525.6188 1302743.255 1316453.469 1730924.831 1551182.763 1672277.209
GNH 1958169.4 1853273.238 3608214.478 3714569.292 1909319.052 1853729.14 2251172.45 1927386.252 987893.4642 1789046.391 1981370.339 1682368.384 3815947.338 3857708.879 1909701.015 2034636.858 1704322.531 1247789.03 1459517.08 1338714.805 4845885.15 4286799.049 1735299.532 1608961.555 3927749.85 3190012.413 1858065.933 1911508.33 3721326.185 4175593.031 6901504.638 9026846.18 3786410.963 3439864.893 11244191.44 10214471.32 4009594.485 4163803.888 5726844.567 5410661.355 214024.0506 220384.4524 209175.6327 195923.3852 199606.8225 2094194.311 2022156.115 1765239.446 1728167.651 1962016.756
1-(2-{[benzyl(methylsulfonyl)amino]methyl}phenyl)-4-piperidinecarboxylic acid 12325513.48 10003283.06 6902702.454 7068543.995 9664100.643 6687998.514 8588264.633 7671569.555 8291497.449 6272597.679 3028048.09 2380313.27 1813012.599 1655369.059 3994563.825 3079142.947 3262210.475 2852657.128 649311.0515 905301.0455 10743751.16 7489063.327 12367493.22 8283506.6 10667702.52 9996301.146 3976981.621 4835823.264 8879142.095 5576835.083 2132171.561 1425543.832 2535343.043 2053822.795 1994143.76 1474183.042 1496275.371 1204762.914 1018730.803 982611.8628 89961.32963 101431.0453 83114.32691 61211.72898 85177.69676 1917872.566 1839521.326 1841773.671 1922605.184 2039342.955
1-[5-(4-Hydroxy-2-butanyl)-2-methyltetrahydro-2-furanyl]-4-methyl-2-pentanone 5491627.438 4520169.177 5347431.999 4868502.438 4223204.686 3859523.272 4268543.562 3904938.637 8777001.85 7479510.382 1027359.754 990643.5895 1201733.893 969457.101 1060140.466 1018848.732 1298680.115 1221571.099 2289351.164 2122449.266 9794145.129 9182514.928 8305966.128 6446224.692 4824343.394 4386816.348 5885696.046 5960856.201 6267706.887 5079841.599 1214292.765 874019.3362 1181461.942 960340.9631 898217.4238 787942.081 949765.6156 746581.4814 743867.6148 629904.6931 886655.3135 904074.588 1094286.332 781848.9922 943026.8267 1752236.26 1606070.835 1641445.22 1741749.925 1917522.107
Dipivefrin 746915.6603 482499.1316 987742.1127 1065289.379 590532.4102 409717.8906 373124.3865 345821.4618 520627.6998 293794.3546 621844.8995 1902986.384 518332.5986 391673.5329 500199.2843 386627.6289 889240.7436 1868167.207 313418.1359 322910.8403 484747.9705 509579.637 978617.8344 368236.3217 619108.3216 675297.4584 585002.1874 292507.8596 1448170.8 809173.5766 9844259.753 8922671.047 5419694.47 3921103.215 3599415.738 2327002.945 9475942.448 9423122.244 7069770.377 5534058.288 50416.27635 77918.97135 54715.9895 58970.08473 52215.94164 587633.8197 587633.8197 356120.2624 316450.6689 290926.5651
deoxyhypusine 1077263.932 1004770.888 2767521.06 2900968.236 1940886.7 1579657.845 2545982.787 2369397.599 3383487.308 2586761.719 2080053.478 2135840.308 1569844.784 1528507.113 4695268.155 3855282.219 1790233.229 1605569.305 2915676.428 2057055.361 2675250.172 2424736.533 1814502.128 1725581.161 2710624.813 2943220.58 1401362.392 1324619.325 2469343.714 2794616.636 4210169.904 4299076.112 3580710.893 4107119.783 8759186.808 10259272.2 5196749.151 4512210.276 8326136.953 8694786.779 48989.29345 55935.87544 54703.37932 52077.80461 52297.20356 1395433.341 1378801.858 1264664.33 1272983.214 1287405.926
3,4-Methylenedioxyamphetamine 1863232.553 1396570.363 1723303.626 1809748.388 1725048.447 1200556.857 978471.0915 803573.4853 1552697.449 1129921.239 441227.5533 436495.5714 1087722.192 584408.0291 1350180.674 1280927.627 2901648.462 2569605.509 1282195.605 1222762.669 821226.6786 642336.2219 1986951.341 1520920.328 1391334.919 1342442.172 534449.4681 802264.1416 1128307.042 1066634.429 4775204.097 4757883.59 2560446.139 3058570.759 12307253.32 10220158.53 1376526.894 1506821.812 7151280.86 6255266.058 38400.90986 39831.25665 103223.5007 34501.31659 36076.03107 1221086.807 1180325.903 1260078.009 1219336.618 1250436.204
Naltrexone 285280.462 314081.0611 2397732.904 2558990.481 375018.2562 193062.806 307558.3819 414099.2626 635072.9097 637832.4674 439687.7176 138051.9816 1774493.098 1680721.46 289368.2325 208936.1287 258669.6175 490854.3373 284234.0268 436389.5544 1737401.03 1397756.806 490046.2619 383038.1702 2801642.441 2603223.457 80068.04844 298888.4207 3194267.55 2778134.27 10267644.66 9583176.05 2211590.496 2181069.809 7465411.988 7252428.558 708007.1446 629573.8322 969175.5288 835696.9724 40509.46796 181377.4137 156615.4718 208619.4212 200918.1445 590966.0035 569510.1092 559275.9606 646544.5915 597285.8832
R-Soterenol 875733.3251 850627.6981 700993.3119 647303.5004 983290.4433 827284.7244 632227.5763 479333.3492 837462.9185 802879.0034 1186025.899 880280.0822 774397.2947 717774.5559 484585.9267 498139.7542 2426313.914 2435527.814 494630.5878 564897.7497 542433.0046 375042.1962 1371256.327 1219638.161 663026.9484 691250.4254 481243.5412 592239.5936 916672.356 672862.8187 6453922.63 6750028.268 10505350.25 9713892.772 2966703.874 2933076.325 9242333.921 8162025.953 3620565.138 3298376.313 29072.02156 34144.59782 35235.94441 32339.21422 30145.00404 806964.9759 800433.6667 825155.1454 832044.4904 837742.4043
5-hydroxyindole acetaldehyde 830595.326 1058437.995 1000478.991 1749131.305 889353.7211 874882.0433 1023780.127 1254399.278 1506712.689 1338557.281 1430432.037 1733548.526 656613.2104 795785.2717 1272772.744 1516243.284 1897861.605 1741516.443 2015813.472 2212286.387 879596.4357 1046625.434 1269337.629 1585449.935 1554199.659 2049140.179 2524841.521 3261123.487 3643989.023 3454154.23 10423124.44 9585177.523 3730857.778 3781328.038 837078.9211 911941.4309 2613220.058 3054662.868 917563.7382 922186.5922 78115.93784 113056.867 61841.86107 210351.2509 59726.68077 7528067.906 7347588.427 7695305.245 7284966.099 8056559.5
Folic acid 5246917.397 4938630.436 6376959.394 5915656.151 3221261.754 3118809.363 4156515.768 4024132.066 5521515.762 4479559.016 3144030.545 3014603.461 5240939.72 4693205.609 4921918.958 4735888.34 2487181.692 2519319.642 5240658.811 4883786.436 6211512.407 6028390.31 4785817.962 3891693.5 9108068.662 9082129.818 2832895.215 3142388.064 2844585.698 2528509.716 5395884.422 5043528.744 2217542.521 1805421.942 2160706.924 1517998.363 4132052.161 3708424.541 11447643.08 10757135.45 62805.11221 54551.63376 77050.82997 56438.18161 58664.97959 2744187.432 2622914.162 2777160.877 2958045.488 2968179.323
cartazolate 2071867.265 1586106.176 2096024.792 2778867.384 2529751.15 2148773.951 2691589.648 1818045.231 3489297.79 3052342.433 2017620.886 1568233.468 1664151.03 1538162.961 2455619.885 2057334.301 2257888.76 2043572.846 3665377.7 2528658.19 2092372.538 1816316.261 2490386.031 2190351.372 4230441.16 3161219.481 1126862.48 1828117.138 2258412.745 1948629.217 10163989.63 8253011.797 4470941.15 5254700.574 6695185.46 9179714.462 9074255.167 7064646.947 8637585.219 6136116.617 89250.41521 39731.04704 52249.8721 41455.46478 77321.76229 1388665.374 1491706.074 1560801.882 1242419.119 1367385.643
lys-leu 1632901.714 1272894.929 1626045.86 1724205.299 2382248.661 2118446.789 1316775.098 1296279.211 1869662.982 628001.9727 11337479.08 4268356.067 1555511.803 712014.8963 1437915.308 900825.1037 2029027.977 1908285.546 673107.0869 419949.0606 1218973.093 652828.4676 2550263.919 1321910.47 2186679.126 1911056.418 2746864.449 2037709.299 959191.1185 475981.4432 866315.6436 816987.971 6883677.426 6563281.188 277896.7073 306583.4445 2400215.841 1695748.958 1642967.033 1387442.724 74013.72629 89738.34461 78411.29851 80960.375 77217.27736 277820.6701 195042.2209 266793.6791 481183.8285 470865.8868
Dolichotheline 2277424.751 2123483.335 4613501.563 4285013.683 1257041.551 1164844.158 2562118.869 2310301.524 4503013.297 3326663.718 705855.2273 569633.3349 2093411.919 1692593.151 1675623.029 1484864.614 838149.7471 735884.7953 2093501.394 1783568.481 2933882.483 2465563.064 1604805.269 1356160.404 2155159.93 2330322.465 1143575.569 1225339.319 2795819.432 2310061.394 10326223.65 9732233.497 428847.3317 403117.8471 458636.8174 5399032.63 494436.3096 468443.8596 594535.1928 579742.7662 29650.22622 31881.77782 35207.53424 30574.09558 29369.95136 852970.604 856388.6949 827945.8651 705721.3606 822264.9677
N-pentylpantothenamide 1582167.72 1310289.069 4890345.611 4612869.483 3928779.247 5817389.459 3582588.703 2277738.088 4663830.781 1229081.956 2304334.726 1172005.323 4511504.53 2552535.374 3260723.145 1209608.861 2058142.364 1196202.069 2792380.264 1856905.409 3321943.729 2316259.467 1613132.549 866092.4498 6331809.9 5816771.365 4124286.057 3436864.972 2290861.445 1411047.992 3251830.02 5814549.427 9779731.533 9870327.236 590052.3469 332488.0676 4247893.829 5941968.771 3563828.31 2445542.938 80917.16991 107530.5497 83856.41938 93341.5204 86544.33766 776818.4871 923975.8036 696498.7009 840218.3412 349664.7971
MI5550000 588014.0342 376413.2398 161602.5121 231165.2737 421620.9618 429352.8661 190207.7133 177897.2006 239994.705 208520.3968 596563.3346 566369.6293 288677.5784 237306.6608 184061.1385 212702.9413 958325.3841 1138537.499 195601.6708 191162.4311 200269.9804 172435.9918 453109.137 284290.5081 207522.2361 217319.8651 215731.3577 210354.6932 1831901.858 1517888.867 9750981.437 8955698.012 1528150.038 1409152.095 472405.1293 486656.1493 388951.3693 301663.1025 375326.6744 381312.3026 81248.39792 79822.79985 105785.0594 82358.50868 83824.09111 417382.7935 454459.9682 559529.8873 452685.9839 466505.7832
6,7,9-Trihydroxy-3,6,9-trimethyl-3a,4,5,6,7,8,9,9b-octahydroazuleno[4,5-b]furan-2(3H)-one 4121134.118 3946531.02 4297669.963 4194524.953 5564598.324 5256201.802 5140415.163 4257627.826 2775163.72 3009689.048 7994452.782 7901509.45 5502284.218 5146874.878 1081250.406 1171260.655 10018161.18 9086447.619 3861053.383 3242916.27 3306964.822 2947008.503 1789215.788 1570665.005 7828382.345 7662401.083 1522628.388 1415686.306 2061189.115 1976580.032 8732986.28 8689557.061 1788419.022 1618077.712 3013940.132 2804895.547 2219490.995 583167.8974 1898169.429 1392803.745 735222.5812 41901.63368 629636.9421 672563.3102 672545.8671 1343158.234 1203366.742 1309271.975 1524562.894 1532529.607
Talarozole 450770.9801 243236.061 654560.2182 603454.9902 241597.5825 387662.9892 440166.879 312545.9353 906301.7444 831942.4052 322055.3565 974667.7321 272918.0279 236975.3717 765435.447 446206.2871 663108.5358 333036.7421 380311.8679 358046.5009 901379.7111 684396.7564 577297.1635 365129.4805 302654.4889 761235.6508 274380.6008 285278.0748 736139.5489 813812.3065 7935701.255 6771020.83 5842805.942 5469684.945 5239734.011 5580027.748 7592785.095 7414649.782 4998294.577 3583293.837 30049.51313 91120.93193 26853.43197 50831.34259 36485.97439 556722.4561 449582.4316 287631.5813 437327.1796 365686.8339
3165 1897728.551 923658.9428 1617889.307 1598450.693 2032446.518 2243842.053 1602295.339 1236774.433 2968318.331 2952297.781 4064156.225 3234525.131 2081441.168 2126381.468 1663207.702 1774058.658 3433084.118 2767780.275 2557756.313 2759419.899 1486595.891 1170227.845 2238396.505 1188079.56 3199398.803 3118036.473 1319427.937 1430939.074 2005538.95 2105829.719 10263606.85 10991264.42 6063561.892 5878393.809 5982595.147 7527364.885 8181519.604 8074784.431 6131348.554 7254953.453 244085.4214 132556.0518 227130.2984 300462.6212 283385.8552 1332437.691 1537035.945 1742272.481 1683977.626 1443018.159
(2E,4E,7Z)-2,4,7-Decatrienal 1397113.892 1328569.162 1486490.003 1251704.524 2499364.898 1989826.403 1965431.43 1644454.855 1008002.479 886109.4733 9980864.925 9306519.114 2692176.548 2828517.519 636497.182 578708.0826 3328500.776 7362439.055 997578.5618 1188239.543 2013212.431 1390037.424 530315.8794 653039.7894 9851018.395 4062353.76 1217163.742 1488355.213 379963.2796 368252.155 1571903.818 1721946.658 2323833.458 2450840.109 2896806.669 2964439.098 1094277.701 780862.0304 9204992.735 8635771.275 334156.1934 377407.9652 413869.3079 587626.7321 381966.9396 3922437.874 4082044.622 4415835.609 2575867.402 4120106.833
UNII:6S7S02945H 3334746.736 2920952.012 928839.0148 736971.8602 5233617.736 4241338.296 805346.2783 707458.7559 2816602.077 2256687.347 3894990.486 3451622.725 2122768.959 1733245.123 1196186.313 1018180.715 3174558.049 2920132.04 10703138.22 9366041.738 526750.8846 441708.5013 620366.3587 526110.6272 3320700.314 3063543.312 954622.8213 988880.507 140258.6083 107801.5498 378336.6941 459232.2079 980378.5904 842689.9035 1811136.333 1904234.357 5499319.375 5138203.339 2815528.792 2484028.401 30496.16542 36074.40924 38348.53967 32203.84444 29961.70286 508782.5873 530635.1792 546560.8212 530559.5148 501558.4927
Nandrolone 874531.6058 916596.1989 540565.0344 513759.8878 1127033.991 1227783.039 448901.3376 244625.2681 801216.0411 795142.9785 2173240.595 1978102.57 483663.0427 609394.873 440789.2745 365182.6805 485142.5542 862977.9837 388983.5774 452351.831 567893.2312 471687.7939 394204.6298 485997.5022 698878.7944 614830.1975 928471.4381 773152.5719 1763351.013 1260687.441 9644691.006 9783846.834 1181999.373 998196.2066 1265289.194 1538529.286 1847884.887 1479897.191 990616.6863 1114354.091 141866.5365 76390.46695 160451.8705 80176.26654 68569.78728 610410.5038 535579.0556 399430.0588 464779.3016 571301.1091
L-Cysteinylglycine disulfide 1811721.166 1629275.73 6773815.213 6224830.2 2248319.454 2380877.73 2183026.74 2819385.433 11185845.41 9516606.581 1911174.558 1636195.643 2784068.09 2117752.448 3655852.673 3148857.824 1864201.965 2186650.385 8196122.195 1527670.357 2609784.364 2115103.602 1030515.164 986870.4657 8667472.887 9077513.108 1717454.402 1652207.309 5886189.588 4896674.329 5700605.197 5672661.247 3180525.694 3467444.85 4167673.221 6995744.732 3386431.773 3176871.182 2987661.828 6302914.866 30667.95065 25877.84301 41425.80685 28443.0004 29556.94691 1814850.821 1632758.589 1766903.35 1978205.851 2055518.103
cis-3-(carboxyethyl)-3,5-cyclohexadiene-1,2-diol 5393016.049 3870706.376 2989925.044 2479970.007 2625102.315 1941676.197 6490918.711 6561986.778 2434531.898 2106799.333 8351920.841 6063954.21 5040645.135 7076959.044 808424.0124 693967.901 8827770.051 8425549.061 3096813.201 2723261.562 3540304.951 3512823.076 796038.4969 741708.1209 9768908.812 9314693.276 450711.6793 358840.1916 2247357.19 1887617.613 2682729.063 1933475.157 1762460.991 1644797.718 531217.6837 337156.4772 1968661.179 1516102.107 2414322.03 2350295.693 863010.0973 907875.1024 844984.7591 962411.7255 36241.12467 1041615.742 1020376.31 1091298.769 1004680.211 1131428.146
2-Hydroxy-3-isobutyl-9,10-dimethoxy-1,2,3,4,6,7-hexahydro-11bH-benzo(a)quinolizine 348082.015 400197.225 153325.9274 341459.9069 522376.3723 388489.7335 95115.65204 89439.48435 132827.2119 107594.448 660085.5404 604539.396 93645.18529 254219.6737 111813.1809 87838.29098 685093.9559 695049.3134 102339.7171 180424.8031 143654.7815 90484.78446 348667.6525 224345.0345 123867.3126 129411.6211 339217.4442 320611.1584 761992.1972 772644.9024 9717359.683 9313000.109 1652673.706 1371985.072 852661.6947 1112965.91 551739.6276 318280.3032 540447.9238 443234.7701 44821.92817 68881.21885 54548.34543 48694.22437 44661.22813 488619.4712 526906.5617 588581.5192 549513.1918 503859.6702
(±)-Equol 537241.7035 459763.9177 490783.9373 356214.5715 2449566.74 2123749.85 606326.0909 478369.0115 157606.1641 163620.9067 1162250.298 984988.7462 287561.1783 250307.1916 217718.0428 222808.5926 2195090.509 1517250.92 66364.38617 169110.1866 230738.2131 106819.9465 231088.7021 210189.0066 1290213.36 945425.6469 502503.5927 324393.6899 240064.4942 160957.9092 9472684.76 8097454.862 949257.8652 868573.4896 254097.9776 388967.9919 713429.365 525876.6551 273654.863 383810.7574 63818.10951 55186.91368 65643.43346 54317.02534 61409.30177 327841.2899 282605.6841 250830.6616 265151.115 349595.2378
N-Nonanoylglycine 5530171.712 5310228.493 4252291.253 3752643.906 3873752 3523146.231 4877013.084 4684076.81 4519218.401 4910118.783 2775025.216 2794943.521 3255740.468 3039546.799 3135676.672 2832660.788 6652141.928 6048135.565 2646790.611 2540912.689 4536397.7 4835773.828 5754063.208 4657516.344 4435602.947 4838701.293 3673939.803 3674794.84 9888466.088 8742256.772 4655302.703 4456135.48 2377525.343 2247792.203 2968663.108 3358926.53 2659872.321 2536518.608 2216795.018 2435920.857 1531232.007 1438176.513 1488890.995 1547312.522 1478250.144 3421994.107 3428235.214 3352594.697 3405157.486 3336117.225
riboprine 499762.0786 864111.0237 592410.8733 311595.0055 1219810.815 1257205.865 1130816.916 338096.7481 2064270.875 621832.9743 790748.5932 839077.3561 554084.0603 282858.538 543704.251 193145.0209 1011451.489 377905.0384 707597.2162 917652.1795 1090090.696 779056.9695 576838.7656 640948.2117 789594.0201 647549.6342 1035986.771 389623.6173 1102070.628 908013.1434 3890419.371 2646497.587 5264558.468 5375394.643 3488675.847 3979042.457 10736719.44 9802760.636 3791063.433 5577085.701 200687.8204 194395.171 225397.2921 219631.4308 198173.0692 417136.2268 560813.2756 728732.1431 310505.3051 449437.3217
(3aR,4aS,5R,6S,8S,9aR)-5,6-dihydroxy-4a,8-dimethyl-3-methylidene-dodecahydroazuleno[6,5-b]furan-2-one 494243.5199 413633.8307 1194748.972 1208858.397 972533.2316 746563.7518 964481.9116 1070343.516 1606510.472 1157958.4 457772.8092 665106.6946 769234.6475 1121591.015 1218931.668 958888.9412 666279.4769 812683.2323 1082448.759 1066317.671 905575.4899 879851.4197 592193.5538 578874.2851 1634038.782 1095759.908 1079597.097 1092393.543 2888037.431 2619802.096 9228885.507 9019077.89 8268144.826 10058249.59 7761406.986 8845788.978 4550991.131 7253458.373 3498641.277 3589676.6 37398.99278 506819.0421 451345.3859 525388.9423 522138.0308 872461.8985 856796.0259 869967.2722 694943.9115 907278.4771
1794967 708165.2676 691227.9441 1586215.439 1502133.611 1993059.897 1559810.915 1292634.112 1201993.309 1667218.601 1448006.687 1042493.166 775645.6627 1392698.228 1222314.916 1082845.205 895359.3931 928918.7024 674753.7606 1276959.584 1064554.689 1688171.386 1276671.866 1161295.709 937483.6991 1589259.199 1598856.282 1564733.995 1527865.875 1444694.821 1275843.577 8932044.891 8147172.008 10134449.26 8961761.845 9272513.948 8863829.032 6523723.522 5338508.946 8729984.037 7621062.919 34604.86257 39645.61884 49989.01836 38477.9505 34533.60832 1052468.766 1080749.63 1040760.554 1098847.835 985834.3888
3-(5-tert-Butyl-3-hydroxy-1,2-oxazol-4-yl)-L-alanine 5779396.578 6084911.52 4950917.529 5806053.244 5498526.373 4370213.419 6211282.587 6347029.61 9772359.739 7721513.577 2858324.695 3011272.055 3811091.983 3588913.648 3110737.497 2739248.036 4830637.003 5113985.255 4538900.099 4437918.594 9471117.323 8160461.969 8986765.958 8654599.581 6882717.099 7031259.37 7323355.548 6944449.101 8796218.336 7862215.817 5506812.332 2880409.666 4887348.313 3897501.896 2321674.058 2916561.893 2732403.48 2568219.014 2535942.99 2033780.995 3248391.557 4435002.172 3611620.592 3360851.897 3527511.92 4868019.301 4507972.431 4179721.679 4475466.704 4919927.625
N-(4-Oxobutyl)-L-glutamine 752420.0974 568112.5654 1382842.854 1346480.045 820431.6678 526279.9443 521853.5914 547452.6107 643113.0189 650130.3578 1129135.907 346285.4299 639748.0023 551061.4451 607646.5175 752137.7236 319580.7746 359054.6232 499834.3499 632170.7126 1503150.744 693999.3409 673771.0015 636439.4228 892296.8768 947893.3544 396249.1675 887248.6581 1323780.346 1046368.728 3223841.887 2474909.949 1033431.552 1024630.32 10900898.97 9086190.577 2117805.098 2085253.763 2465676.287 2914336.304 246705.9433 168186.9262 127422.9539 110677.3102 150892.3491 484774.0468 564673.1946 509740.873 393026.7088 385878.2073
Inspra 271386.9928 1068379.263 3772246.462 3500512.458 1372212.074 984719.522 2339598.09 2187227.675 299708.1573 2055524.71 145350.6327 1169409.799 1839226.89 1528763.52 2340057.13 1653173.55 1269227.675 1540787.152 1571606.563 1558855.847 2713162.319 2507584.254 167005.8341 1046708.156 300391.2111 2401260.511 131617.9857 1289806.915 4736836.53 3830590.928 8393128.258 9304330.275 6669138.737 5578609.489 9423524.84 7725444.54 7976954.946 7161197.786 9502401.239 9155413.248 36920.44749 29302.3353 47126.43786 31303.18118 34003.64454 1480151.871 1387225.531 1614512.013 1596940.697 1730822.132
testolic acid 1715941.467 1618066.623 573252.9712 680752.1922 3901693.826 3247804.767 2498114.806 2140357.813 1264974.713 1121669.669 3640267.186 3250570.744 3381429.165 3054519.275 273879.624 57919.92808 9348004.054 8672173.608 871862.386 639707.6016 1444784.113 1235677.221 593832.8522 544200.6893 3756835.695 3635860.956 486835.762 463082.2663 613413.1917 525473.5364 318908.0128 297662.5788 262627.4963 169427.0353 589809.6413 570996.0885 217270.9228 202438.8582 621457.5852 565442.979 160930.0628 101651.4491 208455.4695 64530.52386 180645.3184 577398.6268 590903.5467 594113.5146 593946.1177 566218.7746
N-Acetyl-L-phenylalanine 1270910.744 1293840.403 1401097.835 1263356.418 965267.0613 919458.7723 1227095.193 683302.1484 1569587.098 1203252.771 970089.6077 763265.3807 735639.4361 745077.7783 2191298.517 1843871.398 1547592.127 1516033.823 777471.0227 785830.0871 833447.1723 531301.1348 1259101.41 910041.859 1412999.596 1499579.849 471443.3356 581487.8856 1471415.823 1196776.855 9115187.529 8960996.894 2448266.243 2314359.681 3316567.416 3927322.579 4239694.23 4152206.622 5282909.435 6445827.737 34352.60406 117577.2266 163832.34 30437.73192 66755.54572 881252.5623 888245.6652 1149145.534 936297.5816 1092992.685
Tocainide 1375118.053 1172814.665 1363593.376 1469824.767 258162.5561 241856.2408 1761671.245 1739614.441 404007.0045 410434.95 619896.2804 305263.6736 1312818.756 1009469.922 1487315.581 1266003.363 1830100.667 1864405.99 381274.6396 408002.0706 1212654.536 1122626.353 683474.4721 520226.3821 378561.4425 420819.2484 276619.5929 265789.8054 1511041.82 1201602.782 386761.2061 372994.3779 9681248.68 8844209.169 3542948.429 452735.175 309910.639 4050635.209 2023163.028 916701.3639 38464.74199 54901.08902 68414.85435 36170.35223 36312.26118 948199.246 934039.5128 731192.4544 860777.3794 778122.4754
Resorcinol diglycidyl ether 5260285.137 4558826.965 4243103.553 3462064.877 2892749.808 4534441.275 3905447.585 2501097.688 10312863.01 9914961.838 1080618.401 891342.4837 1021760.311 1064145.897 2783831.548 1723424.41 2268140.379 3852316.956 4070295.838 1602254.188 5513561.162 3089751.855 4220975.119 3707469.049 8645696.672 8240247.287 4971777.825 5236167.403 7682548.999 5029861.324 5756140.93 6409386.25 5655588.124 4845901.917 10047734.82 10132806.66 7647908.664 7275220.523 5282278.394 3837105.28 211628.7935 176574.9949 213340.1562 187018.936 171019.8997 1844844.77 1818015.943 1685822.344 1637020.055 1782277.719
YLK 3251495.171 2830010.177 187646.423 182949.5056 8608423.559 7376503.031 5968271.912 6080305.554 166703.6233 258815.7372 8021878.835 6577661.41 2854481.222 2691587.444 147180.2969 122521.7552 3306108.359 3496455.361 340360.1481 203516.8383 8505803.413 7395959.832 2254635.507 1767044.234 793512.7162 689930.1455 5937256.826 5768429.106 170586.7534 148627.7477 1631586.251 845511.7811 2938976.995 2995638.483 9873936.181 8621634.4 4222322.801 3059603.165 677345.3662 734282.436 36451.92149 31648.39525 49013.24308 38106.84988 35512.43397 1605458.439 1592035.193 1583766.215 1455985.072 1630476.14
LT9970000 773502.7014 774909.7827 242953.7919 243006.1726 914523.3574 748395.8951 451447.5738 379780.4438 2304028.916 2062868.289 1072197.562 966927.3787 175157.2791 181177.1845 513710.6687 457991.5117 2882592.134 2517886.569 1489633.163 1356524.11 173422.2268 156003.833 1744106.548 1589946.189 914328.5555 791556.9206 842096.2066 931131.6403 659252.7222 610876.0563 9322574.443 8806102.219 8090581.74 7526676.08 1942759.323 1739431.517 7567336.29 7172706.889 2169340.342 1988684.14 49083.8241 63390.31372 51950.10164 57789.86085 54240.83804 815145.0373 936703.4901 1088319.932 803880.8506 844114.89
Leonurine 398681.0512 506152.1392 665617.8044 580670.5995 390912.1397 369064.3145 582016.7419 555324.5097 716984.9538 630644.4534 270020.4721 254295.4057 414408.023 384853.8571 492920.8991 445352.6633 981799.2621 322824.4453 582790.6587 540054.2521 428478.927 387204.5494 472410.301 377396.8505 693280.9944 930000.8808 353758.0367 348634.1135 265769.2785 1121051.745 2103147.272 1685564.775 1085861.369 479770.2211 5618355.977 2224122.958 561736.8641 807767.0716 14183188.87 1314292.545 120001.849 145411.1709 331548.0231 136554.2781 305368.7559 712702.2443 443670.6711 319187.3681 712702.2443 382421.1312
Formylkynurenine 5023467.161 4720519.383 4151624.431 4445879.52 4926736.667 4137373.925 4327993.859 4091111.005 4932283.613 3320199.163 4725967.663 3988125.335 5115920.488 3811020.439 3916628.957 3377143.926 3858584.382 3650170.059 3814297.934 3468829.97 4667451.808 5034525.367 4435172.647 4750783.491 5667887.608 5386159.619 3590502.888 3552757.109 3633795.222 3763837.525 9394802.16 8924076.044 5420076.296 8376684.714 7511765.208 6990466.109 6008983.603 5856184.75 8423411.193 7567147.256 211788.3999 237680.8112 208098.5027 219040.8733 218289.9753 5690417.147 5620192.371 5326843.352 5460631.26 5396953.952
Hexyl 2-furoate 960843.9747 1207200.304 1220393.187 899719.4807 955344.6179 1084137.698 1218989.846 768722.9304 1830662.409 1599540.491 2940446.576 1141266.476 1662552.905 5150913.869 1451062.929 1010420.914 1723439.603 1012218.382 1172483.279 1201702.887 2212309.888 1382984.657 2297862.639 2120433.466 1423457.401 2168983.955 2173531.196 2022871.903 1376462.181 1114254.503 4004282.6 2646093.956 3031270.779 2647778.276 3674164.767 4309308.719 3467507.11 3636084.72 8544393.928 2746259.725 429650.0495 604928.8962 429956.2958 763253.7911 1140718.603 1223732.266 1336038.289 1361518.09 914164.6686 1084554.355
Ethyl-3-thiopropionate 7628683.18 7851883.231 3041489.248 2651185.362 5590975.275 5962382.255 3551836.187 4359274.879 3545359.568 4224244.848 4170572.593 5052987.771 4984148.978 5136824.339 4902748.941 5352227.725 4276948.103 4935641.368 3928042.464 4570610.4 3578379.924 3916543.756 8404248.32 9077037.661 6679736.344 4568141.659 9255236.688 8411069.212 2535444.583 3664370.21 1026367.804 1868831.767 5426798.702 5989689.513 3021550.95 1040892.031 992375.1398 6417627.555 2089924.273 1654572.872 53708.76226 50371.24219 100975.2698 70634.06065 79480.15314 8966762.113 8663495.669 8996841.883 8743061.436 9586716.823
6,9a-Dihydroxy-4-methoxy-3,4a,5-trimethyl-4a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(4H)-one 2416894.737 676083.5977 857025.7127 996439.607 1137120.66 1148031.049 2108895.685 2190558.062 3197624.367 2980047.469 3158738.14 2896746.055 818067.1314 626993.1813 2072741.639 1940074.918 2815429.579 2523190.54 2858418.771 2653246.101 680159.8032 642813.935 443000.3973 2316604.479 3868796.342 1266918.931 1069999.593 1143291.912 368460.4647 2911807.522 4227894.433 4091724.875 3204422.585 2900829.851 4361701.955 4370569.384 5963672.567 9777667.265 3712644.595 3267431.384 42946.11532 50181.31853 394826.257 390100.7529 407139.6217 442682.2763 437129.8048 393707.0204 402010.0815 409043.6839
ML-236C 777841.1359 751689.5252 253191.0633 225626.2602 1849294.058 1655138.882 881306.6286 787207.7031 250259.8253 406405.6303 1329701.997 1411582.215 1836569.085 1756926.42 143659.8856 137683.0149 9266219.721 8076225.37 224615.3683 243514.0906 659619.0037 461128.3125 197388.1794 149673.0459 1686063.866 1343265.713 93075.98378 96118.23132 310676.6758 285720.735 284656.4593 317703.0454 108858.4336 89278.79349 425593.4678 313923.2719 240194.8977 174410.0339 454849.4061 479256.4261 58393.95024 74344.48672 60126.57918 91439.66147 56667.70512 241088.8374 248419.1407 220277.8808 266760.5755 206103.5857
Flossonol 1763234.935 1776475.175 1480108.781 1357252.653 2279994.527 1762825.64 4117600.426 2123497.664 3724908.071 3908662.717 1714381.155 1538134.306 1600737.848 1365696.67 1481606.292 1366554.671 2598486.648 2364119.514 3932814.557 3516216.149 1483892.219 1492563.296 2238270.945 1942141.359 2332158.91 1950649.598 1644063.128 1781462.358 1844427.57 1530139.589 6902904.634 6828290.263 9396825.196 8376044.965 7288797.963 6636202.92 7164868.285 6332306.793 7947438.862 7458471.048 255025.3104 250532.177 210015.387 213227.9019 236135.3996 1107959.288 1184337.07 1596394.394 1236029.37 1427561.935
Dinobuton 2238762.63 2600694.435 6490245.834 6639859.34 3766289.678 3345766.464 3676180.896 3316032.873 7606075.852 6791529.266 2587829.439 2492470.627 3614250.402 3452790.178 3346682.261 2860064.534 1712684.465 1653189.049 2795796.591 2585592.235 5666584.225 5362619.095 3723916.348 2688516.043 7268161.116 6885249.113 3345890.818 3033266.473 6724226.024 5537600.886 8755074.797 9164946.251 6819880.387 6066681.437 7026112.571 5626898.631 4021218.321 2525663.825 2263548.353 4944868.824 34731.84321 33003.44226 44104.08148 32469.92865 32827.51576 2194778.101 2197129.533 2169935.216 2300628.675 2160862.615
4-Hydroxyphenyl hydantoin 2962986.327 2789446.33 8164725.838 8034900.358 2448704.11 2147074.867 3759615.227 3701774.813 1854841.713 3147871.009 2085709.681 1669666.251 3991165.99 3287774.26 7134437.54 6384087.545 2009057.091 2017397.953 4212986.731 3537494.015 3019619.74 2608093.675 1738627.161 1304428.51 2037371.657 1918860.188 2017111.58 2137807.389 5256636.471 4132753.172 5860083.847 6280302.275 3517381.875 3775283.184 9997191.76 10099052.68 6576449.767 5484569.533 6313511.262 6848362.266 38299.46455 40241.11296 50610.3628 34365.06583 35046.51741 1749897.829 1709608.613 1827330.286 1682371.688 1896907.49
3,4,5-Trimethoxyphenyl acetate 5721757.766 5652110.58 7371954.446 8040053.532 4722429.669 4429385.608 4940082.035 4554093.431 9165783.071 8832233.059 2597027.91 2835041.007 2215114.977 2122462.129 3682697.576 3598520.854 3917172.96 3791908.527 2890511.416 2891277.281 5706477.717 4687278.121 5611270.318 5985992.024 8296601.191 8767905.56 4109032.911 4022835.171 9173071.612 7683663.776 6190447 5732274.69 6675096.963 6040675.763 6883306.235 6609420.708 8024363.568 6847573.36 3090955.421 4002537.746 152399.5009 152168.6047 161800.2988 182868.2267 185163.6181 2381188.032 2473471.116 2771615.684 2639636.341 2546993.278
Z-Maleylacetic acid 1620884.137 1607970.649 1049423.719 1307313.131 1060572.97 585032.6105 1784390.915 1617547.897 1476814.423 712181.598 719138.8404 850627.7147 1470295.4 1315913.997 1955006.886 1833198.315 1467416.136 1084237.506 728209.3854 947220.3746 1050511.78 1262463.494 1081894.095 1030607.493 1776253.695 2123566.354 480393.307 471506.2473 1752896.151 1794617.519 9532416.857 8978988.784 1169887.314 1661641.68 2887915.872 2603967.507 2121332.392 1886096.41 5305859.35 5399940.608 227667.1472 164653.2038 256659.3285 258210.8005 223755.8095 796222.9849 860766.7756 997751.626 913566.6206 887048.8439
Pregabalin 917884.3346 476788.559 681108.2982 815853.1715 7419416.805 5591554.801 774136.9891 1023095.601 652346.6655 1041727.235 3413408.836 2872489.646 541537.9612 530026.6963 647098.3731 779630.9001 9249339.105 9144580.601 457528.8508 456052.1375 849935.4435 548174.0058 770187.4683 541563.7168 709233.5159 666970.6324 1856808.125 1927000.488 758492.6218 947966.2918 4108240.731 4516979.301 1720242.902 2016779.447 6534730.904 5098592.379 5655342.776 4458592.082 7320126.104 7248209.609 24551.53454 62509.21912 36794.12092 25365.84691 25050.78235 966710.7981 1044410.922 993491.9223 1214950.997 837015.6268
Ethyl N-[(2-isopropyl-5-methylcyclohexyl)carbonyl]glycinate 3577163.091 3182612.468 1579901.591 1334470.413 2364072.584 2065027.851 1931304.296 1796340.341 1899089.578 1594505.389 2235882.691 2009722.299 1459372.709 1315498.644 1087448.206 964347.2928 2431763.273 2203776.126 1966740.168 1763222.197 1657292.706 1465912.829 2021522.329 1654403.003 1926956.532 1862838.986 2225277.74 2062641.733 989280.6391 727699.9154 2770040.533 2362235.345 4910753.492 4572514.619 8600304.148 8344584.831 6962713.958 6326603.897 9704124.955 8777187.022 47385.18652 53817.58645 51056.93205 81103.50504 51120.60383 1284295.607 1274849.899 1131660.525 1257867.9 1159328.161
4-Piol 966949.21 1032360.939 2875654.222 2415420.654 1916644.416 1433706.373 1505216.412 1508241.85 2842479.051 2392707.172 1028445.265 880006.8933 2389197.448 1849834.516 1616749.809 1114398.385 736304.1114 1246453.652 1736692.302 1639055.957 4816918.349 3287383.859 4553565.279 2755508.553 2291502.793 2128951.863 1531970.521 2023297.248 5498178.135 4369504.85 9325552.232 8603394.085 3197948.562 2917007.526 3808717.387 3970632.972 3638742.682 3936191.752 4624244.52 1369055.588 218410.4903 159230.3479 236971.5462 144347.0225 175885.0848 1059808.053 1115782.897 1158979.795 915195.2781 1041579.77
Heptadec-1,7,9-trien-11,13,15-triyne 2851914.35 2774299.015 5905773.162 5024428.828 1407154.269 1299118.787 2476370.705 2591530.872 6831830.727 4261215.092 1903041.559 1679044.908 2295558.266 2030038.064 9316709.099 7905250.54 2143296.125 1642349.747 4883895.359 4406583.332 2148834.629 2044490.136 2875885.418 2066720.653 3966851.781 3592135.358 1343963.171 1220594.505 3633992.047 3549785.211 3608375.207 3282156.264 4940123.913 4531355.303 7909195.629 7575294.235 4005559.956 3417398.216 6652350.533 6585242.345 48110.83502 47363.14848 63794.73874 44215.009 61753.10789 1578754.222 1569063.585 1394099 1531163.99 1404466.981
3-[(1S)-2-Cyclohexen-1-yl]-L-alanine 5165732.091 4091027.143 4076443.902 3154886.944 4633267.876 3345143.744 5081815.092 4131795.022 4603148.18 3138564.106 5162525.652 4398316.45 2827773.356 1854405.009 732466.4481 655468.9464 1956089.098 1884739.06 1064349.705 955836.7742 5692420.303 4104674.836 3666285.748 2752745.422 9321580.822 8379292.602 3936402.438 4868275.057 3639348.538 3195984.119 979532.9098 809387.7936 907884.445 636840.2283 2440172.768 1324219.413 798712.0279 1362044.369 2196990.749 2145075.999 113363.1569 39843.79137 115533.6353 65666.7388 107891.7073 1243274.072 1164229.605 1230580.241 1311711.294 1392405.4
4-(5-Hydroxy-2-methyl-2-azabicyclo[2.2.2]oct-5-yl)-3-methylbutanoic acid 2034172.516 1709914.119 3742526.01 3593740.779 3342685.375 2377804.729 2153738.368 1832285.054 1428199.497 1134507.819 933679.3908 750844.7824 2636154.872 2451433.81 1825617.271 1650407.098 5864537.43 5494808.503 921408.8199 800550.9504 4498482.026 4418181.487 3040377.069 2486431.752 5585238.704 5000992.543 799477.4887 950748.4747 3070913.421 2762500.817 5304160.709 5319840.643 1474232.406 1493232.013 8227763.382 8441139.053 1100236.856 1067822.28 3373253.196 2461361.232 34827.05173 36282.15381 27222.47025 55241.00906 26986.96602 424415.8513 416358.4982 472185.661 410435.1671 495981.6956
Cyclopamine 80175.98604 80632.85896 75941.63745 116143.3122 84195.24808 87135.48862 75614.69136 84344.20232 160800.64 83329.36439 76982.84655 72450.39672 121570.6343 77902.09968 90169.34471 73279.80522 90376.16156 120688.096 79885.24794 75726.07042 85622.74612 217964.2754 76556.51682 79202.75474 77613.84205 82986.97584 80341.52971 103545.209 85052.05923 271178.8307 113255.3681 78470.26079 231415.3641 120234.7391 85992.7549 88040.87795 97160.64335 125161.9878 180291.7666 134646.2772 170231.7834 122144.4569 85246.39471 87238.2615 82770.63852 7927047.173 7789030.373 7406574.302 7324066.641 7807477.552
4-methylocta-2,4,6-trienedial 2751143.145 1184440.705 5116411.041 2257250.725 2425577.51 2547770.984 2445568.785 1842517.093 3490737.614 872391.6246 2701721.687 2014665.276 3652878.636 2033733.473 603745.8114 467353.1234 2371522.168 2193985.815 1082323.162 1620030.873 2203036.904 2407848.643 1240414.974 950643.0987 10236499.36 3959653.646 1228226.189 1765426.424 2256410.307 2087949.719 3417441.469 4349666.447 3032205.319 3269255.959 3057959.388 2296795.923 3305237.733 2079142.262 2797661.833 2815948.127 282199.5315 336760.491 166925.1226 275083.469 299434.2846 651987.6855 877336.9667 1027960.368 709701.6192 574335.3976
METIPRANOLOL 625250.1266 573170.5186 676456.5795 523032.3618 369071.8548 315359.6498 424432.582 383385.5312 1261688.421 1208384.008 907567.199 541773.8639 262209.6104 278608.0204 1215111.425 968364.3375 1539190.176 1541290.571 617808.0492 616450.8864 310603.6974 374090.5767 1130376.222 915972.3053 645702.9625 840739.1186 361098.6575 464462.7073 1133030.341 923474.4037 7975100.77 7346771.986 3417855.98 3383048.892 2522529.085 2292921.769 5158073.346 4663207.228 9527581.811 7510226.632 36817.33893 41786.72386 44611.5516 39406.69255 38906.85681 3934407.029 3838192.466 3633539.845 3801551.203 3838051.588
1-Phenyl-2-hexanone 3253986.451 4506578.503 2351219.277 2218573.647 7212599.891 5483553.99 3464763.836 3192540.892 3329852.737 3220348.386 6075868.044 5451079.57 3407841.255 2975208.233 1340058.316 1161097.534 5041038.333 4739843.999 2443558.616 2242684.185 3228024.43 2854948.275 2233369.089 2047068.219 6046287.11 4917503.714 2721392.867 2663169.788 1027238.594 787851.2508 2040499.096 1602739.354 1465483.011 1316881.653 4193205.392 3931273.662 2830447.736 2672324.467 9608254.091 7578278.932 536618.9538 431606.2338 478153.4874 218432.962 432439.9279 1473251.982 1482238.495 1587081.857 1593817.965 1556110.936
Dihydrokavain 4202004.935 3591176.288 1814299.441 1192769.677 5118364.791 4531501.659 5541953.671 3419904.699 5708879.385 5396758.698 4751788.826 4375110.779 1546110.772 1341931.053 4325753.478 4367372.575 4777389.644 4351866.754 4938553.16 4660503.188 826083.7401 601099.5271 4717584.471 4050024.994 3969989.579 2321305.399 3092100.494 3065566.108 1694200.754 1232608.899 5252927.993 5234287.309 3395239.976 4775434.54 4797306.823 4729241.202 7366795.026 5922338.138 9668279.867 10039695.65 201024.7319 412162.9076 220182.7357 289227.3113 166099.7512 1295892.248 1369060.826 1501408.054 1115524.392 1368436.642
4-phenylbutanic acid-O-sulphate 1419042.063 1262886.742 7372365.795 6935773.058 3751879.957 3414797.791 3015871.824 2649567.816 4027317.736 3865301.847 3514695.402 3157476.349 2830126.628 2613875.252 5591815.979 5369726.124 1318762.996 1122542.262 3406841.859 3218861.546 2870582.536 2490915.013 1048522.746 957433.8394 4924531.66 4817891.323 3132566.458 2996018.18 6864487.631 5811413.031 8637227.307 8038063.924 6594792.867 6217113.519 6663389.765 5847626.371 1775628.51 1767434.532 3084669.593 2991598.453 62624.44735 69729.14876 84970.73534 65114.62929 63102.57788 2014595.365 1968225.24 2068855.667 1960435.673 2147674.92
NP-013210 1239006.933 1161912.55 2013935.474 1506245.542 987703.996 1132168.27 1353043.504 1131297.499 2475270.778 2326044.438 794156.2675 905094.5984 1314249.737 759051.1575 2332876.479 1734536.691 1485963.775 1764872.942 2060060.604 1899449.651 1179072.526 836613.8531 1806623.908 1738298.44 1994926.772 2190542.942 1516687.546 1417574.257 1940927.759 1508143.804 8753511.738 8543029.74 4378558.284 4806086.688 5517817.152 6282287.699 3958341.793 3643261.994 5422534.301 5145770.2 32583.40839 57877.68186 40758.33479 46773.46313 64837.84668 839971.6823 903517.782 936500.8145 876109.3529 808885.5802
6-[(2E,6E)-7-(5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-yl)-6-methylhepta-2,6-dien-2-yl]-3-methyl-5,6-dihydro-2H-pyran-2-one 1656323.35 1486840.459 2428094.945 2425306.75 805784.4454 780747.7671 757451.6612 605620.6801 900133.1832 928302.1426 713743.4574 351692.9848 883082.3281 776504.5499 1427657.517 1423160.674 461062.01 391485.1073 955843.9206 905465.066 1157872.918 965703.9845 974967.6983 878656.1519 720539.9102 762456.8691 564815.8642 677094.1824 7750554.592 7027611.689 8574403.691 7850087.641 1316307.86 1154120.127 4140323.303 4960491.856 700356.9708 696876.4189 1337346.127 1483435.684 32623.65306 29979.43812 41301.53629 28661.3968 29155.69443 1067651.241 1042822.66 1133048.516 1083488.249 1162606.516
(+/-)-Tetrabenazine 532542.8901 344765.9766 357732.6275 340059.456 1937689.377 1827249.331 669369.5908 731710.7251 340660.3681 425419.3991 2883819.102 2998300.483 1852384.553 1463882.423 121323.4513 110824.7596 9010142.123 8629657.866 979906.7108 934095.6453 584922.6094 416315.6242 357817.6765 203624.3771 1598786.708 1484866.411 489750.3857 533663.7524 516625.6783 518021.5335 1840381.068 1662820.275 181014.5353 445197.5893 1906249.91 1498072.335 499778.761 251151.3122 384783.6537 926168.3276 27959.6657 32324.75616 32145.66216 29342.9345 27615.59519 309328.4235 327067.7614 409376.1284 419499.1804 376516.4546
3-Carbamoyl-2-phenylpropionic acid 5402624.44 5025602.997 6709227.436 6345726.582 8592389.874 8793766.291 6776861.356 6192443.726 9546508.717 8302348.278 852347.2719 948663.9288 528907.9778 963011.7618 540684.4827 660426.4275 5914803.714 4735528.687 402547.426 1079746.439 7450150.158 6617442.071 5695887.431 4728684.502 6828550.806 6470063.024 6484263.452 6130452.299 8336868.073 7327304.329 4657910.11 4457365.918 7072161.638 7803910.948 4867179.325 5293057.696 6775672.998 5992903.657 1843134.18 1833428.794 200366.3691 139664.4735 197442.0532 155730.1808 162686.6557 1827449.211 1846199.685 1871824.002 2103481.938 1813285.47
PEG n13 2154774.96 2267001.191 1218195.699 1395619.09 1479171.866 1493337.833 1356544.972 1280188.907 1377057.062 1195977.341 1112620.454 1264595.135 1067334.228 908098.6687 1396620.034 1316730.513 1394645.507 1188415.696 1606916.278 1626368.199 1616258.424 1379331.947 1767671.916 1476745.981 1535417.947 1540975.899 1075080.733 1017104.748 2177358.666 1926530.021 7919854.299 7280755.889 4893024.241 4871358.771 6180460.514 6505264.059 6764981.968 5399455.595 8429369.367 7867687.962 715713.9573 642095.7267 692126.0068 697503.8109 606548.9026 1540399.217 1501899.894 1528654.614 1616237.262 1616438.435
ilomastat 3811493.863 3376681.07 1496134.375 1415345.68 5143271.09 4792796.417 2680886.106 2541525.365 6622776.639 5418598.264 3356425.224 2942940.843 1308412.927 1134855.331 3862955.805 3385845.861 4148326.041 3458108.895 6352376.891 5663593.367 1105229.416 871713.925 4728049.489 3928716.974 3313578.357 3163570.972 4029285.408 3943362.223 2175679.191 1762408.306 8667172.587 6946975.641 4285182.692 4250371.293 4221767.65 4283291.188 3445706.351 3171475.948 7721510.802 6922579.962 63712.77891 54964.51687 54718.63191 79057.51136 59841.86134 1639136.736 1639390.809 1653847.824 1806923.35 1637609.501
Sulfurol propionate 812857.4536 682148.6532 2724711.645 2252654.798 2285136.525 1763103.799 1227924.544 925217.7659 1380136.752 1258552.822 753707.4892 773756.7367 1889589.772 1970023.061 459267.6717 445555.9681 669527.7205 618718.1094 961588.2869 890916.1217 2590137.269 2231462.164 692020.0766 629907.5981 2502502.321 2502575.777 987281.9236 1117722.531 2705862.508 1902689.31 6893468.096 6038728.811 3246444.726 2935158.231 10017735.41 8823975.586 3496896.788 3404060.652 3903493.156 3685429.979 188256.1716 122922.9579 278840.8279 160202.9472 192771.1938 901025.1771 1018517.538 1301448.268 1072460.782 1006039.445
NP-001501 1202191.434 1127684.47 1472707.64 1460141.688 1170342.732 1121803.248 693971.6292 540688.4812 1100466.346 1052338.471 2318479.041 2011803.992 858391.284 771455.3157 1258925.231 1027784.373 2980709.61 2931417.373 1075621.611 1016582.093 650930.5001 573299.3009 1219246.811 1031154.635 902761.1012 748570.2586 789622.6794 863380.71 2158728.942 2009941.855 6520374.846 5863553.224 6198601.15 6019096.784 2761983.54 2860242.087 9714470.108 8750212.225 3547001.531 3234933.801 27379.90636 27390.693 49160.2057 27540.669 25433.53803 1037230.752 995268.4217 926982.7169 1129947.095 1003114.524
Cervonoyl ethanolamide 1557113.329 1144357.959 463568.0693 426331.9235 8924563.346 6525407.97 3640114.874 3129940.028 1618643.361 1376747.181 235862.411 146559.2136 1018346.148 833125.6501 133488.8257 94463.12007 521265.7572 566331.3594 293654.3927 183425.1438 4687374.556 3073100.002 7116930.084 4715771.198 3261154.535 2805617.495 4086504.713 3544546.073 347532.8692 465525.5007 412420.9326 414895.2072 71821.49048 138592.9155 1989021.285 1465206.266 599596.6208 480486.9686 930375.1985 758950.3251 120393.4956 85015.74201 130811.174 87799.86143 79235.70756 1437981.091 1407343.613 1317636.597 1522377.889 1375887.729
2-[(5-Hydroxy-1H-indol-3-yl)methyl]-1,3-thiazolidine-4-carboxylic acid 1110996.069 1126992.345 3328261.074 3074856.991 2162939.783 2028499.75 1777667.482 1624725.943 3272050.238 2627898.804 1928979.294 1642219.022 2000853.08 2029243.434 2109822.131 1975605.042 1489880.428 1352614.804 2351112.194 1984823.711 2303285.82 1885883.862 1421610.76 1183516.04 2917134.919 3108726.031 1375513.049 1283585.777 2889352.488 2806764.54 8672851.037 7672043.266 5186304.581 3753101.028 8565257.55 9041508.698 7004901.478 6092120.945 7335022.317 7062293.102 30313.76949 33058.4224 37671.45255 32118.99157 30681.39269 1313651.066 1362758.947 1472527.61 1539171.248 1358616.418
EL9600000 246526.7878 272588.7366 769870.0949 868100.8907 598582.0473 799182.0136 2440613.191 258883.2776 464544.394 678911.2572 1064272.095 940620.3944 2251702.352 2217628.208 354129.5434 2126809.674 363471.1873 349051.6789 255803.0552 2550148.111 1049817.205 799777.93 377863.5285 332841.5919 518734.2124 829315.7395 1258782.86 1003512.669 918433.9523 899906.4655 2835704.146 2589060.037 1834370.091 2196002.974 9160213.085 2671667.804 4049890.813 4245140.598 1724977.598 1074351.019 225836.2201 188739.5511 217172.2176 215759.279 199870.8043 666512.5969 601470.4424 531508.3143 572340.9592 668060.0851
L-Alanyl-L-glutamine 783852.3993 671210.061 1118130.084 1102949.053 970302.6456 808882.7193 1557305.866 1307914.893 2464256.181 1467463.453 894658.9013 716665.2596 1523456.473 1501890.755 970976.9851 960913.1271 886597.7498 757905.5065 1760487.285 1287554.38 1697164.582 1563986.795 1148379.058 1019783.766 1914597.078 1881323.294 719772.515 584024.9437 1272450.46 1269298.522 4942280.807 5061426.44 4449925.444 4229019.807 8056524.543 7965749.84 4473354.64 3727443.604 6063354.364 4789076.98 34829.94661 75954.31477 38024.11987 40810.63323 38828.96602 965536.1062 823545.8738 612370.2292 796387.8953 856294.6314
capuride 311769.0461 440224.8179 725390.3895 728309.6764 352813.9618 277583.2301 323815.9017 331579.8899 361327.7081 256524.1533 358400.7867 220545.567 299148.8749 274445.5735 634836.6501 607850.624 294118.9704 197443.3759 291563.3041 305452.346 411050.2498 529220.1094 325158.144 292477.1353 414390.5949 470831.4894 299952.7467 338438.6425 1780501.007 1439842.835 7927638.263 8710834.663 7061160.129 7014546.336 1484426.053 925265.113 641570.2023 528770.7448 1118381.459 1184630.982 37139.69664 29020.8658 34280.62061 61885.41587 28533.60827 545904.3336 515328.1405 372720.7997 527748.9045 436098.8929
PPK 5159740.775 4342798.844 353374.8844 327643.5151 5668801.645 5067248.282 5787350.703 5826489.69 426237.9805 302313.0198 1984462.904 1874800.017 3776543.814 3975444.741 409228.2257 340785.4439 4910074.144 4972593.478 345281.5259 292087.7033 8846882.468 7348142.922 8172390.112 6396845.436 512640.7716 528533.5523 4998107.247 4918845.658 196036.1986 160749.0322 1392744.625 1266842.051 362590.019 331240.4146 952278.87 1082511.722 758298.1972 646698.9864 1079211.78 932084.8549 32915.60328 36460.53861 40203.52171 36349.75197 34587.01683 587637.1796 569321.4467 660856.2319 633183.7443 699966.3312
Oxindole 1717936.579 1377901.237 2357987.429 1167453.485 2776996.687 2678169.462 3882713.131 4951866.67 7806537.725 5629303.91 2281978.567 2459457.649 2869394.159 795069.9097 2478639.998 1470912.832 1075161.942 1222083.205 16069731.66 11471685.31 4946132.954 3354338.026 737939.7269 2369039.909 1594651.173 2171533.469 2610997.527 3870755.901 2383831.152 6267161.399 10899258.96 6636729.795 10989115.73 14677051.77 69244932.25 41181561.63 8568762.974 18743527.21 12341904.97 12001564.81 3379317.762 86090.58803 1385109.239 161104.1355 444825.2416 3585012.76 2223279.055 2905257.099 3904621.32 31040598.27
4a-Hydroxy-2-methoxy-7,7,8b-trimethyldecahydrocyclopropa[4,5]indeno[5,6-c]furan-5-yl acetate 1521800.527 1321792.648 878347.1121 715813.7648 4064424.417 5621954.188 2508735.735 2335321.615 1093627.127 1160367.356 8310763.783 8195875.88 2100046.499 2001143.419 197258.7339 97862.82479 2054744.07 2131808.881 1166917.814 1056901.963 1757394.713 1319815.436 297799.2927 186486.0435 5708221.091 5583108.912 539824.9934 504599.6466 899064.9534 785214.0303 1736162.795 1617414.918 1155853.145 1173281.307 1235950.753 1404149.483 568221.1879 929475.1137 186751.2109 151059.3271 248004.6274 63251.28078 51915.35433 252679.0258 249346.5292 547913.4234 561842.3843 544276.6697 484196.0848 521805.0432
(1Z)-N-[2-(3-Hydroxy-5-methoxy-2,3-dihydro-1H-indol-3-yl)ethyl]ethanimidic acid 1248948.123 1365323.082 3903433.653 3607670.564 1886299.179 1784729.43 2030632.445 1630209.573 2037329.369 1714843.895 1112694.13 821394.5238 2935200.356 2692966.771 955471.8512 832428.0733 980230.4164 951652.0856 1494642.086 1329403.089 3980169.541 3414115.337 1335190.466 1090233.241 3729691.865 3678300.954 1034108.623 796510.7214 2565578.756 2195888.117 5185744.173 4596505.464 2691227.449 2363861.804 9178826.924 9174276.697 1872050.923 1895626.637 1427788.12 1537165.104 41390.70876 51223.3231 39656.65609 33749.81768 39992.59504 871950.1351 893679.2208 915752.1841 873546.067 872132.2772
flamenol 2223482.687 2106670.956 5848631.737 6401248.378 7999032.137 7053105.438 4838751.52 5273565.544 2559903.208 2495328.856 3038356.854 2835549.527 6644972.895 6289942.019 4296952.222 4349494.53 1640487.326 1755259.33 2362386.593 2137805.361 5743108.028 4728902.506 2493246.212 2260354.285 4685711.762 3612752.39 3597088.148 3475700.085 5409575.625 3690081.125 3033217.866 3060192.333 4859129.228 4303677.656 8942201.611 9419817.743 2776823.822 2502782.577 2935263.7 2520555.386 413513.332 241099.9797 501599.9626 360620.4672 406831.2013 2387026.234 2259596.303 2254922.081 2233032.771 2513645.161
MFCD00055957 2870493.876 2379541.033 3854756.29 3327299.321 2977467.998 3168273.397 3545916.437 3842458.538 5027285.946 3875013.14 1859134.044 1668916.886 3043401.976 3151202.526 2693605.415 1909418.409 2448730.038 2140837.189 3658811.53 3381272.243 4744404.771 3864685.823 3464080.405 3334877.255 4984394.272 4851012.047 3865120.997 3494125.363 3818714.51 3419787.886 8272746.61 7811696.291 8040262.798 7984682.026 6864859.017 6114645.761 5492862.351 4507716.19 6985761.216 7353781.84 35540.90449 36843.83551 47819.59996 32361.52799 22694.0403 3232847.24 3049271.963 3051691.33 2855711.14 3446614.651
8-Hydroxy-5,8a-dimethyl-3-methylene-3a,4,4a,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one 1565641.828 1292517.097 2577994.307 1977802.844 2055351.876 1598468.067 1829104.111 1551507.893 1687533.263 2044947.026 1778452.204 1700318.046 2192909.923 1711815.275 1374162.052 1457450.606 1947020.164 1727217.144 2325239.444 1869875.309 2163616.995 1962718.83 1312450.823 1222147.851 2245908.466 1943960.679 1585393.052 1484285.246 2400695.317 2027978.739 5469122.825 4788508.26 8940808.798 5366296.407 5058632.453 7406419.184 6832679.936 6429532.282 6338886.401 6581070.485 128996.1265 141688.826 115720.1525 155636.646 117817.9758 1347891.613 1383607.219 1386453.681 1344305.799 1319493.779
3-(4-Hydroxy-3-methoxyphenyl)-2-oxiranecarboxylic acid 879487.3666 587919.9968 1624942.56 1664101.783 1023322.834 941833.4066 1110490.72 900299.4677 1820450.132 1501538.208 1143757.058 985607.4718 916716.3412 775924.5392 1264901.143 1125764.096 1043831.619 883814.8913 1493972.398 1252740.231 928254.8724 723644.5801 1003903.62 780035.7253 1789981.757 1661508.021 1199541.831 1143357.956 3119777.411 2641845.621 7926913.439 8392686.24 4453490.153 4172608.647 3700554.489 2175249.964 2984528.415 3239979.486 3269355.07 2729484.056 101278.1524 36138.07981 40988.97691 67320.04866 102710.1264 1253257.92 1281075.621 1399073.468 1234368.091 1336408.796
3-methoxy-4-hydroxyphenylhydracrylic acid 196037.928 179516.8255 164910.4131 112426.4547 2291580.137 2225940.252 103671.8144 92689.31556 116964.3251 153639.1831 8915331.701 7921936.431 88645.54215 146946.3332 148514.8179 235249.7953 237942.4842 150840.3013 140416.9537 151212.9802 173616.57 114611.008 195539.7301 99601.53418 162430.7723 261354.8933 649114.0047 655340.0617 245707.3062 107601.5562 223837.6363 201897.1772 165416.8326 194093.4379 361833.9589 320647.1147 170950.0311 168102.8263 238141.4231 215269.9138 106563.3394 44256.63315 102804.0816 119005.8754 122031.0644 134875.7239 234972.8159 315266.0482 138802.4614 133990.959
Quinolacetic acid 3605230.72 2871645.685 3199627.6 2988331.294 4260792.841 3401017.872 3087228.153 2921753.975 2982887.203 2518298.381 8307376.13 5547748.986 4119504.704 3504850.322 1870849.492 1656737.413 2911596.769 2951578.093 3633521.006 3319653.031 4769448.159 3538053.191 2324515.898 2151278.17 7330945.208 7399857.692 1574316.721 1816388.926 3756914.468 2910039.537 3406320.744 3299917.93 3055675.759 2937701.4 1839357.846 1961901.711 869742.8794 1124614.814 3094688.286 3322317.206 273257.8364 284471.9828 277650.2466 59469.76233 55585.51964 1339093.785 1296397.155 1337281.211 1247161.483 1422940.836
17-(Hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.0~1,13~.0~4,12~.0~5,9~]nonadeca-5(9),6,10-trien-17-ol 3842470.125 3357061.506 1551929.039 1466755.558 7375718.64 5385000.964 4014065.828 3627160.543 2100231.053 1883025.413 7451214.388 6828450.025 3955724.047 3727222.396 201993.063 369831.5458 6782668.678 6657105.326 1610702.627 1449643.875 3809124.608 2031182.617 712277.9442 653139.8599 6723043.763 6965708.626 1151062.861 869254.2669 594057.1125 197740.1123 708743.436 1124724.983 170485.6064 276159.5165 983593.2585 753743.3763 285627.992 396672.0259 1764964.376 1708021.642 72012.51434 64627.24279 68231.48978 64402.07571 167714.5685 884762.9539 906473.3322 1004284.808 908133.0299 945335.645
Idanpramine 833244.5801 506426.6354 2194293.721 1807005.566 556424.1039 475216.2383 753523.2684 611342.6859 1297088.94 950849.3865 532818.4976 919154.0202 999686.5202 919355.9158 947165.3164 1119512.997 233706.6954 422091.5022 1059793.172 840782.078 1206032.824 1124608.08 440567.1884 280640.7652 1459039.276 1453067.593 351218.9189 325912.5873 1801721.684 1815176.077 4955265.692 1747159.328 2749751.796 2644866.741 9052122.328 6670893.571 3137397.46 3063659.239 8708114.47 9280359.771 47957.54948 41551.48989 57502.9789 44683.09728 45899.91744 1012608.934 1019214.302 1042012.905 1175599.622 1011394.31
(1S)-6-Acetamidooctahydro-1-indolizinyl acetate 2888654.909 3064364.038 1238604.997 1040893.963 4022406.069 3435639.047 2114051.435 1851433.236 2035928.735 1840623.59 6767023.541 6000776.066 3335134.335 3050599.949 317839.8208 260367.6918 2214658.996 2125481.665 1167909.301 969207.7438 3233085.059 2685169.505 560441.0502 540646.6838 8949945.857 8762038.025 1201505.403 1353642.072 616717.7536 566759.7453 566216.3891 497418.7141 486159.6113 399602.2365 541803.4137 554539.9122 443931.1164 385743.5028 1104467.66 1118223.801 33107.72794 61924.9328 35870.72817 38718.05814 36980.56597 839888.032 859984.5685 861423.2459 882288.5711 823119.0858
Methylphenobarbital 986943.7776 830354.1614 1033772.513 1155673.852 2581740.212 2233945.852 1472915.484 1303652.551 1468131.079 1446944.795 2993469.954 3070914.999 1807747.345 1803697.213 857013.2603 763539.3628 3835026.623 3521441.239 1798736.374 1655636.181 1398715.13 1273356.552 754476.8709 660793.8954 1578150.521 1536599.231 820802.5742 818109.3283 1867959.072 1472083.842 8217520.533 7434846.554 8548718.931 8137928.87 6331667.66 6313265.476 6376551.898 5828663.913 6665792.985 6523421.71 35993.40629 52452.2173 41705.62008 39729.98194 37576.87412 1674686.25 1701693.047 1588652.249 1645611.467 1544365.264
3,14-dihydro-15-keto-tetranor Prostaglandin E2 1005638.375 590418.9219 1105967.728 1175617.384 2124979.37 1784878.276 811137.9907 781244.4211 1439543.429 1190498.286 2136426.979 1388455.284 786705.0425 792147.4401 1017007.741 271183.238 692438.7871 605226.8228 864983.0276 1026891.706 485238.1198 458074.3246 722939.2285 752646.372 1831181.141 2008952.635 1451238.489 1587608.595 1618736.179 1362547.598 8404506.438 7227263.806 4858465.859 4125784.029 859284.4661 864552.8357 639346.7639 1119422.546 3509074.754 3372527.713 40813.55719 224640.3498 47944.21183 262763.1401 153178.1085 653337.4572 641824.3178 680377.8261 744178.4037 704671.6876
Timonacic 1235403.839 1102041.079 2742007.214 2120260.455 1088136.133 1180104.935 1857279.327 2056064.159 1755279.893 1185543.137 1921124.149 1534970.902 3255193.523 2854155.675 2102091.985 2995234.285 1773406.413 1810838.114 2323385.177 2421861.125 2262446.151 2636023.045 1577484.286 1392120.718 1885306.416 2103486.036 1334762.56 1081790.472 2864139.827 2377376.449 7744815.112 7823823.239 4472864.194 4106637.673 5907176.66 4652066.353 4270358.528 4026619.738 7603131.555 7208497.83 144664.9334 97311.57593 275593.0168 465585.7344 83651.54223 531300.3708 704661.7434 986867.2096 907814.627 703446.9865
L-Ethionine 229432.887 252923.6477 711159.6599 717090.6416 375410.1408 414322.2634 467481.8752 515315.24 1423505.076 735794.0967 316991.2226 152709.2199 602017.7774 494061.632 542878.1598 224300.9701 347304.2591 204962.8985 359825.7724 281143.079 571119.7365 486583.8999 319412.9237 140592.4357 785886.2024 788436.5328 525033.1848 465180.9894 517517.08 401044.6796 1262137.551 1465226.091 1003243.877 672591.0224 1857773.312 1937925.72 1630244.099 1375559.271 2122257.66 2370744.437 60119.7105 59251.25575 64155.567 44305.4516 47767.45454 7174277.201 6804690.368 7749468.241 6962186.558 8338437.741
casimiroedine 2094863.89 1771417.672 5391468.239 4865527.164 1597360.738 1725301.052 2558161.733 2320671.993 2867035.097 2557575.339 2147306.262 2139919.343 3136446.096 3311262.856 3300614.641 3449059.223 2030537.692 2310400.463 1801255.524 2007427.503 2765006.96 2974544.99 2145309.637 2170224.091 3774633.917 3732813.897 1562965.955 1529945.674 5179411.112 3754683.674 7934276.459 5629531.997 3707749.567 4343214.333 8507845.123 7034046.248 5569526.357 8154320.179 8557667.033 7287968.184 38928.61804 32737.87149 49950.97349 33915.33124 36554.24072 2521912.221 2216615.828 2634188.859 2544290.922 3141246.483
(6R,8Z)-6-Hydroxy-3-oxo-8-tetradecenoic acid 514846.5991 412679.0084 824245.1011 651938.749 1145868.953 669288.4304 520967.2492 510081.5942 758429.069 632802.0665 566181.1027 498494.7154 293206.2553 338621.6475 537556.9861 341905.9666 797035.7693 792923.2305 746897.843 592055.5888 511968.0965 277637.2072 525988.9603 506422.1112 580786.6729 729534.3054 412768.9756 617041.2119 1246293.216 1161688.263 7411253.173 4250768.704 964008.9493 670336.8004 1823441.572 1721825.191 1176622.359 1295917.679 934265.0971 777125.8231 387197.5125 286096.0432 372039.8151 68351.09539 136010.7403 371977.3546 330642.07 809955.3688 310456.8786 444856.2551
7,8-dihydroxykynurenic acid 3391799.512 3028363.172 5001241.644 5294551.612 2470252.12 2162385.267 2380053.82 2286308.907 3317833.858 3214786.076 2237218.388 2490625.616 2934368.021 2539019.135 4739489.493 5276781.294 2900495.912 3060601.073 2674997.352 2797956.321 3887119.01 4194120.651 4599042.321 4401412.962 5417966.569 5139498.683 1949865.805 2176638.919 4791242.144 4374081.289 6441338.664 5547367.428 4053103.856 3702949.072 330871.3763 3458132.013 5814166.441 6043337.731 1768510.443 5630366.457 30662.96355 82992.72476 30050.41538 49191.29589 36656.4368 2964362.399 3265424.689 3818781.677 3599328.138 3867630.051
Tulipalin A 5448384.521 5110855.351 6267235.691 6181778.479 5938926.114 5169174.798 5063414.279 5176490.855 6574551.512 4952156.83 3177273.052 2976516.235 3269193.259 2887752.354 3014076.274 2639719.88 3524541.552 3007529.167 3500731.828 3357544.954 7112748.65 6713090.653 6792834.755 5396290.091 7595178.321 6701516.288 8261030.577 8314851.304 6724490.141 5766622.268 3514435.414 3429685.271 3048837.851 3017050.084 3680656.589 2871146.964 3461089.502 3627592.519 2688323.635 3190761.966 3656347.322 2868511.335 2668234.297 3135235.72 2947692.371 3660882.2 3601231.683 3725999.7 3557654.932 3837035.195
CYCLOTRIDECANOLIDE 192638.8817 182556.3581 220616.0461 194815.9685 307319.834 278105.2049 292785.0019 273175.2567 327022.2318 272246.3168 305669.1588 224782.3765 242248.3358 251827.6361 263064.1771 185962.8933 312970.893 283131.192 256465.4738 216909.6367 329652.6739 290452.1742 235236.4022 182193.844 348515.2539 496037.4305 263369.6927 223220.9954 259452.2398 290813.5683 7866224.865 7665533.878 560511.4838 585409.9677 1789525.637 1443378.97 737722.8066 637722.0031 3034957.479 2393327.613 173636.0599 163404.6143 82412.35805 72504.75691 161513.9785 681000.2787 581155.2458 723869.1213 661908.3516 899573.708
libenzapril 1883283.424 1286702.723 1519182.162 1760626.613 1799896.227 1897205.988 718910.0294 704185.8504 710892.8704 800370.0021 1259581.959 1424323.974 2159294.793 1953686.933 1341361.716 863837.2857 3091791.918 3087769.311 304175.0113 422562.1835 2014525.612 1724959 894903.8779 618243.6745 2126251.623 2228890.536 812487.9847 909796.9277 962347.0724 1184277.748 7386602.102 7139275.983 3638533.815 3914846.342 4110532.543 3687327.955 4879631.397 4073289.236 7097853.055 6501438.422 149930.4321 51360.66449 106757.1105 130319.8876 129504.6121 1362946.907 1593235.716 1479912.754 1412245.233 967886.9905
Hydroferulic acid 2778398.064 2315637.605 3627685.288 2604017.805 1370879.271 1232016.878 2057703.961 1448523.059 6481357.669 3332449.444 4173689.41 5217581.99 4242210.628 2400277.043 4666361.939 3874510.439 3975435.882 4371177.724 2229733.181 2282482.212 3010576.313 2784455.544 2263682.051 2226217.53 6336252.828 3537777.616 1657789.632 2604553.863 6356832.708 4440804.908 4146509.631 4332050.34 2097581.638 1301713.262 3231613.203 6940745.1 1858828.653 1966267.38 1837071.718 1755530.674 76570.00531 205468.2953 1196825.582 46068.63748 210591.1154 2253026.935 2364317.538 1793020.222 1786945.829 1246355.567
NP-001445 1804125.682 1186855.531 963590.98 996608.3337 5296691.535 4440063.207 1664974.826 1953723.173 877752.2064 926515.4474 6731255.662 7001595.592 2389864.27 2403958.8 317540.3754 251354.0303 2802487 2169210.693 1056705.014 775845.5164 1271022.497 846469.7217 258416.9738 1068708.701 2758762.014 2223906.334 1118432.034 918791.862 388708.1516 344630.5157 3061024.875 684453.5737 512564.0595 546161.48 717232.4545 688026.5009 2308882.942 637041.4851 992803.8745 738405.8471 151183.0891 70637.17686 135025.8907 66233.73692 66408.98658 494583.5287 392835.26 332442.1899 346382.224 552190.2391
DPK 1006915.303 733391.3371 1843710.053 1611764.169 387521.9022 428892.4368 1137611.664 1091480.196 1738811.557 1371648.465 1314486.002 1013807.477 1160794.538 1295393.673 1257058.814 1262964.377 881801.2394 688791.2212 1256302.532 1142803.978 1435135.864 1412296.498 867509.9434 719107.5382 2146571.085 2107457.907 431017.4723 577712.9597 1700417.25 1471018.136 7205947.103 8094715.024 4243370.306 4213377.229 6409818.056 5909374.569 5622935.102 4947889.333 5139368.484 5624575.616 50105.98717 59965.49041 56487.64188 52751.46107 50812.33865 949635.4831 952780.6632 1026427.318 1114716.043 1039533.085
ethylbenzoate 2822262.602 2571706.856 5387633.308 5702926.662 1786339.483 1501551.57 2780919.332 3050499.019 2541346.181 1881317.568 2248265.065 1955645.66 3902901.446 2494339.441 1994472.648 1938122.746 2396881.668 2005538.235 2755851.125 2364097.737 3242187.546 2675972.456 1444344.59 1098917.869 6672887.018 7374681.247 1700589.037 1784179.262 3950404.596 2532149.287 2235869.674 2275770.57 1831793.422 1447009.371 3451744.33 3359955.102 2782568.243 2263621.028 2482589.993 2796594.915 812559.9039 656147.8916 876572.6975 49403.86673 791872.9504 1217639.643 1147317.847 1154344.042 1104086.571 1298784.734
Cyclo(leucylprolyl) 1227813.101 879972.0449 2013357.957 1672654.481 685103.2631 1009167.463 530294.8141 841680.5971 1315546.595 547342.6059 423951.4517 368634.0866 730794.5796 1006962.434 739738.2369 566360.9192 847899.2688 1468580.054 821000.4014 293550.9304 1575363.479 1726042.99 696934.4925 956410.9401 3804264.995 833492.0026 973191.5629 873027.2409 1109169.211 1097581.06 3199593.145 3285631.922 1752853.48 1670405.25 4776291.377 7169467.564 1551642.664 1464535.196 2501332.887 2542530.427 78128.30148 104317.9874 150150.0229 85593.58496 115219.1297 503258.7005 297911 514055.2772 503326.9273 507109.4904
1-Tetradecylamine 6842297.041 4442852.501 6881471.006 5575902.321 7489100.438 4420000.579 6433031.686 4031062.008 6735661.839 4067257.931 7037481.112 4388650.418 7821761.953 5409612.923 5409454.276 3618506.947 7829052.065 4456532.03 7089440.192 5305945.693 5128373.888 3341929.345 6744040.111 4707156.396 5680651.854 4610899.789 5879831.685 5292450.834 4066719.672 2657193.732 5663436.461 4469880.951 7024182.646 5774480.803 6623760.853 6132624.578 7270104.047 4768245.225 7451495.16 5473013.999 451010.014 364700.5631 483101.9868 372380.1852 421455.7767 2340218.65 2211381.619 2058981.246 1969264.881 2321691.646
Cinnamaldehyde 393130.3825 321808.5098 810757.4296 715825.1307 706269.2861 701104.7767 443253.665 403707.963 713654.5557 645955.8082 797102.6658 617163.921 607854.1593 434043.5824 429203.2731 346734.1079 1971399.368 2072290.499 357902.8865 351268.1756 1160401.586 1199179.272 713145.6686 700502.4484 937983.0676 912966.0146 943417.3442 845811.2469 1491285.56 1176972.914 7872867.268 6976478.099 4985548.33 4789660.026 5997918.513 5889565.947 5890757.742 5339179.878 4856750.208 4657218.671 66298.13003 72196.95202 34163.19409 117713.4609 73538.15127 5601979.444 5554870.357 5747948.55 5852387.842 5848601.77
NP-014175 3026700.654 2386493.274 1688876.278 1474606.72 6145537.303 4230765.726 3230067.335 2751117.171 3140812.205 1875239.791 1658883.727 1124983.62 4333481.626 2734511.737 116168.4607 197888.798 6482966.609 5524672.242 690894.2031 527023.6363 3505270.291 2984972.605 1536704.251 1084259.047 7260466.417 5640286.335 1046133.752 853102.8386 487623.6754 106575.5757 367683.0213 574299.0249 206053.1346 240600.3556 571284.8704 341759.7698 113236.7903 262023.4754 1529774.342 1323891.913 237516.0828 177349.306 183321.6403 186918.1699 182357.7429 1729697.146 1569650.273 1561147.645 1597433.32 1879116.705
4-Ethylguaiacol 2452654.58 2526648.652 4886375.329 3745220.509 1393739.954 1551866.801 7331435.037 7577480.474 1479067.707 1564966.102 3569834.16 3204654.082 3018065.096 2813423.73 6115147.085 5674316.667 2592596.221 2663952.384 2271953.696 1731803.923 3170724.018 3134571.302 1451867.129 1469363.54 2739997.014 2030643.481 1320870.375 1992901.709 1180124.378 966258.9395 1843896.266 2207107.423 2354067.686 2410299.908 3127227.286 4556957.074 1497155.548 1405018.087 2685193.522 2409662.99 702946.185 744011.9726 654652.414 807064.8733 671813.6176 1581540.796 1100888.734 548390.1909 1290355.691 548390.1909
Cefuroxime axetil 3310472.415 2636532.892 4814430.973 4555151.4 3635552.289 2709277.862 2884790.215 2561561.3 4544525.87 3843173.406 2886095.302 2222336.106 3011502.224 2909712.055 3395373.901 3556670.889 2148483.014 2249886.471 3944663.945 3051034.978 3226395.848 2497923.493 2758118.06 2351229.884 3453913.961 3617579.302 2253160.127 2282270.254 3962886.434 3412007.288 4685478.824 5475669.894 4481497.022 4059524.128 2758918.13 2600245.163 6329316.297 7646862.018 8419141.833 8304681.33 45085.58445 39998.67358 55450.64286 42137.12605 43766.44695 1650121.409 1605822.353 1611176.604 1604401.436 1699443.893
8-Hydroxy-5,5,9,14-tetramethyl-7,15-dioxapentacyclo[11.3.1.0~1,10~.0~4,9~.0~14,16~]heptadecan-6-one 1841376.343 1663378.064 864171.8981 795979.1787 4512765.142 3039887.02 2820765.739 2757676.183 599028.2641 526383.0618 6836582.711 5942278.91 2325935.156 1973664.99 256866.0779 245281.8677 3372089.69 3266788.188 731694.5563 471453.1222 1153190.016 930971.6337 366845.0024 223328.3655 5905139.284 4961086.762 342955.7577 484085.3295 62443.55514 58324.88702 1765035.875 1601684.121 286045.3213 282641.2287 503915.0017 99459.0629 76173.13462 77031.49278 239636.0375 299022.9957 62092.03612 62711.82099 58375.7513 75824.85704 57464.8989 512934.7706 516113.1294 523048.1176 509104.8398 516702.0525
.alpha.-Apocholic acid 785057.2475 173628.9188 121643.9749 141960.7051 400241.191 265228.1918 374090.2847 279398.799 684388.7043 595807.478 159004.2093 95173.39953 169736.1191 176947.4492 90661.86215 206997.8037 202416.1296 180539.8951 172618.8945 131212.6341 210268.7383 169056.0877 1175419.196 858769.5588 531619.9633 443075.314 242142.2418 195845.4281 212233.3668 186898.1611 594833.2595 354598.2246 122848.4261 112938.9603 1030340.394 835708.2484 9003482.449 6860015.596 2151638.585 1528918.602 95225.73748 81829.58378 71668.99837 62010.93766 83505.60774 354207.8792 353392.1489 446005.007 414195.9067 420076.8623
Piceid 190496.0275 181602.7427 348054.0401 388117.1695 326690.3691 636750.9232 147045.954 122598.2278 606028.5796 179023.7393 1547426.579 1430585.048 148525.1816 135484.1657 147977.2757 129412.6965 206280.0899 346425.4703 405981.548 398897.8518 1946766.698 1553374.703 149174.1877 128238.4364 1850114.152 1825868.709 209692.4194 149357.6339 529742.283 305321.4553 8216980.179 8218083.696 670027.6391 534566.1435 320133.6446 2453950.01 384137.0775 389695.7106 2508493.405 2870042.932 54484.21654 105556.3332 62274.04324 79051.71587 70200.19668 404239.8271 394226.0319 373797.4568 486952.6011 412553.0355
(4R,6R)-4-Hydroxy-6-{2-[(1R,2R,3S,6R,8aR)-3-hydroxy-2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydro-1-naphthalenyl]ethyl}tetrahydro-2H-pyran-2-one 1862938.872 1777788.969 923153.9516 805198.6841 3233526.033 2664350.664 3100367.604 3237834.687 1304445.514 1011602.347 3126628.144 2807213.728 4066527.111 3596889.794 355556.1847 202752.6031 4624678.153 7518072.048 1339747.825 925198.6194 1541616.447 1362881.355 1022566.994 558876.3993 4623381.026 4715769.945 470157.7242 491921.7259 112131.6797 242556.7863 614425.1631 513672.58 146919.0008 164246.6896 978678.6264 1028278.595 139525.2908 144556.9225 603909.1722 722799.6176 111328.6041 103866.9355 106117.3207 107474.3801 191122.1422 797583.0897 959509.4011 923512.6165 613974.4161 655047.1435
4-HOBA 2398546.26 2544921.064 3355243.819 3267982.575 3274606.381 2186755.366 2443902.181 2230576.011 2749229.445 2326698.081 2749061.914 2285725.536 2523588.577 2750676.468 2559581.693 2824369.529 2504288.629 2347153.379 2075643.334 1883509.064 2942425.62 2441764.001 2408642.456 2187384.14 3371101.981 2819406.911 1464658.863 1323710.803 3346338.336 2715425.45 7267244.324 6717251.285 4772597.827 4312766.259 6063075.035 6265114.552 7656937.805 6312301.867 7530565.526 6514549.163 31504.81308 36757.87678 36949.78891 32036.37709 31802.44062 1516998.025 1481441.805 1694602.044 1446547.622 1766328.189
(3E)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione 937609.6168 928161.2734 332590.5438 319977.9662 607233.5138 428581.8302 1572060.437 1291730.351 1846260.198 1527282.868 328272.9242 334735.3453 1332079.163 1308047.069 248664.4564 237227.1695 967800.6992 717475.2249 1576258.301 1141340.19 1465562.194 1354650.019 1142939.572 1002735.369 1781578.11 1856777.241 326975.8321 215239.5061 346089.3629 351712.8302 1823969.373 1646726.579 3736061.269 3242275.356 7733372.458 7374833.449 7296718.503 6274228.642 5994558.714 5653981.178 29844.16397 33352.1441 59196.02239 42412.01143 30640.55799 760513.6036 766120.4427 730507.9097 679822.6197 721307.4257
NP-008993 2990525.055 3211599.84 3069044.078 2621408.907 2786419.092 2327257.046 3053871.106 2930557.501 5581667.547 3449904.269 1125127.888 1121007.7 1335851.243 1116585.749 1088302.351 1075296.888 1569420.014 1298462.864 1617971.813 1427320.495 7126694.857 4785613.562 5774754.163 3456575.131 3288398.669 2673600.215 4364350.056 3825691.171 5244801.232 4035016.464 1239758.402 1135687.512 1552236.615 1570321.326 1178965.321 1059519.745 1129273.149 1178322.94 1223815.113 1460681.514 1326776.834 1103606.496 1228261.286 1035639.474 1138706.389 1545548.511 1418080.148 1376731.202 1623295.853 1617274.122
cystophorene 3623996.956 2959995.657 3682022.195 3505077.928 2993137 2559558.419 2943567.472 2906994.304 6287793.318 5290132.018 802218.7931 692875.0389 962627.4893 890982.6683 870583.7326 669906.499 837015.7675 893461.1432 2259976.199 2105757.957 7770423.56 6265495.774 5626744.872 4933562.795 3109923.944 2612805.692 3997948.97 4040991.694 4925310.261 4058651.647 737044.2282 888745.6436 1066009.96 993382.974 947926.4669 754632.6248 528441.2071 530656.1197 673230.6374 526945.2817 623747.4862 572928.2492 551633.9438 619901.8401 559421.846 1024246.949 1064670.816 1211221.878 1078150.651 1133729.809
MFCD00056023 80160.14682 49757.66487 326074.019 279809.0379 118153.6599 92903.51025 186119.3826 152268.0787 69636.11444 1144520.909 1029958.354 866531.1585 514530.3941 417587.5801 1533109.344 1345832.546 286073.7461 211990.5389 1135178.728 1037504.48 60462.23115 57734.50441 48799.22929 46248.17872 191494.4284 192580.7982 695956.555 941170.2548 489789.9572 451533.6313 3682773.122 3118095.349 2200812.744 1922816.674 2988808.159 2596042.049 1910058.504 1548750.501 7762428.527 6795227.485 34778.42686 72939.76486 39509.25085 57025.14337 64371.12075 80122.3245 1314022.096 59160.89855 1314022.096 60406.93021
thr-ile 1418718.527 1310417.014 1588368.958 1367973.871 2364818.285 2307600.5 2423676.824 2027053.499 2499700.691 1780929.092 7802112.31 5793136.323 2831097.946 3118572.667 335768.2766 451834.2672 5055565.979 4961871.749 2241713.585 2071228.756 2900008.509 1916507.628 326950.0283 364753.6634 4611947.317 5502585.46 758214.3572 365659.3851 1324747.668 1150349.599 1536880.355 1759054.251 595845.9439 327238.8915 1043720.461 1340176.929 714611.5335 864702.5923 1979331.832 2601142.246 114995.6063 185723.1236 168596.2286 91402.62352 203438.1655 354531.8035 294032.6091 253175.1762 643334.1266 664403.4912
pentobarbital 1813523.099 1699041.369 2388718.862 2517310.569 1685837.944 1700552.683 1540984.909 1638528.78 1824462.774 1674070.703 1888131.719 1694759.229 1588766.77 2002801.099 1722729.541 1455290.782 1533874.938 1561484.186 1474452.86 1224779.551 2482595.455 2649931.295 2328472.682 1824568.013 1999017.15 2462361.342 1343054.506 1190676.464 2670361.309 2200781.375 6069553.733 5376510.713 4597675.541 4722106.064 7376207.126 6350750.247 4989716.313 6513953.345 4871710.914 3607390.493 30927.60735 52632.02742 85842.09999 58125.256 74360.33324 1353171.832 1230018.32 1332124.032 1404585.747 1593860.355
N(2)-succinyl-L-glutamic acid 3240283.388 3234803.079 4283279.648 4431394.187 5236868.404 4890717.92 3720251.284 3709921.155 4016639.066 4063868.873 3895823.639 217778.7093 3378407.786 3636793.589 4315646.269 4034875.649 5268737.07 4892651 4274939.142 4368661.952 4067657.618 3898254.824 4285401.123 426940.2397 5226953.798 4850246.263 3816196.353 4151598.445 4734774.003 4069227.606 718230.8199 482803.1682 6377480.688 6594935.979 4596296.582 651843.3821 542232.5601 8291234.753 764509.8706 775701.3179 46184.21096 41541.98086 54024.30134 42164.78278 43426.53593 3908523.113 3913187.725 3881948.935 4001292.641 3866324.672
5-Formyl-2-furoic acid 189052.5168 207365.5195 237123.5578 294853.1854 260488.654 177525.2272 177054.7559 148779.6132 3191374.964 3937666.488 173127.9416 167993.8509 167177.2228 145959.1735 141379.7692 152941.954 3528465.366 3014364.58 703065.201 659253.456 169320.4702 161526.4476 869855.3274 842466.0561 460329.6883 578600.6584 275359.1199 195872.2086 1186427.64 1089962.179 7607837.382 7204275.469 7330969.739 7042635.482 452221.6786 300371.019 4386161.567 3863328.356 342690.8068 307127.8319 89642.32093 42225.75361 37419.46193 63064.67301 32802.85534 725350.8922 674417.9124 709236.8371 867274.2183 816074.9606
N,N-Bis(2-hydroxyethyl)dodecanamide 756806.1244 685097.1692 1451109.197 1276398.152 2120285.416 1580819.138 1222376.583 1085566.617 1192983.738 1212599.59 863940.9934 726109.8083 1464427.239 1176255.574 976773.7143 714481.0535 831339.6395 802096.4724 1360368.702 1102680.564 1329400.297 1101381.435 1184164.788 833004.4998 1443868.358 1245714.946 1184553.966 1068725.371 1212549.262 946878.9752 5170420.136 4956550.78 5502369.777 4722764.947 7964972.657 7344394.118 4733612.393 3672732.125 4378001.264 3899434.367 69175.26453 37580.73136 44868.22659 35312.80764 35182.12846 787890.3874 818437.4741 801034.8613 828994.3292 740530.134
Stearidonic acid 442618.4539 482231.5285 613339.7199 496138.5855 555640.2369 328212.4313 305332.3168 332553.5333 538909.025 587701.4298 410228.2157 245852.8716 452544.8571 272139.8714 149151.1506 128744.9035 106632.2384 158632.1751 116924.4341 221180.8884 629923.3859 481412.0699 642713.5287 645840.6075 496292.0026 409569.4244 556238.1465 633824.2656 107293.682 269621.1343 1389456.803 1363881.377 199979.5491 129551.2267 933727.9973 989618.9357 2362254.6 1181296.622 7458444.506 4571501.407 147224.6607 152047.5978 111663.8932 131910.0633 113453.1997 637408.5082 606083.4272 611980.6257 534375.4043 674340.7589
Glycitein 204611.1235 177697.7983 325796.7873 309465.5114 110202.1554 70062.3536 167240.6979 245110.5537 222194.2905 158134.6089 118448.3445 63456.02143 274852.4601 222043.8565 121808.8749 221680.535 250595.3104 237940.8491 82821.77688 71153.12168 265226.7335 159194.1306 272608.4129 239803.1391 406399.9267 439539.7144 131662.9107 69909.03835 383810.1011 266942.533 7178079.374 6645914.986 1287666.223 1097944.278 2524548.014 2246885.491 910413.0631 726161.0547 2108934.684 1957683.062 34293.15297 37635.31807 46255.69406 35327.04952 37473.73119 299199.5231 297265.6181 296505.4162 334999.0511 296181.8222
4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoic acid 319490.8179 725819.745 5788544.069 4339568.052 6263322.186 7078980.069 60657.93297 52119.56765 649146.2538 490126.224 10592819.91 10139210.88 7381081.399 6454766.48 99698.24967 5808650.175 280844.5666 1567746.355 317166.3822 188496.6506 154142.8101 4939178.444 1107605.477 771746.0666 703589.3494 752666.6058 3132608.354 3425974.045 1447467.072 431060.0369 1207781.411 963255.2378 1470862.505 1245080.72 496543.9819 387145.5036 256851.0352 200097.0166 164092.2492 485454.2993 42772.87339 504025.067 36699.6664 289474.4928 56297.69464 558343.3728 594136.6398 726059.0289 645794.9911 762275.5026
N,N-Diethyl-4-methyl-1-piperazinecarboxamide 4-oxide 1198837.142 1206861.097 470381.4263 429393.7767 3025687.558 2690045.797 1607635.219 1464261.311 1724364.078 1281790.536 6399830.369 5582482.282 2827011.608 2571706.4 642096.8194 623264.6135 2998513.88 2843842.492 2131486.65 1986576.719 819431.3827 726512.01 498777.0476 501181.3403 1561287.336 1557086.029 551323.4122 645178.9522 497528.4438 467999.3904 793295.032 747770.7813 410873.8646 340958.8518 998547.2178 948374.1178 816888.6665 701451.1933 1195179.248 1039512.89 34329.50907 27195.69592 46761.20481 30143.31788 31591.90671 325656.4493 333165.3405 381759.2096 329043.9884 358987.0613
epi-Tulipinolide 1677685.72 1552488.159 702877.7742 274601.6638 5063010.66 4831879.038 1935856.094 1942636.977 530540.1849 552518.8978 5151875.319 4633617.53 2911127.273 2848717.207 379654.3079 71246.32515 7262178.659 6297183.908 327980.8252 477638.0777 1220913.735 971340.2352 863662.3378 567968.353 3190404.528 3454546.249 544391.7593 691549.6526 769854.8633 991434.3 2279299.32 2001603.741 881775.4815 919590.9605 728212.3189 906559.7658 584448.7436 524221.4744 431724.4516 822533.9015 151560.1555 250287.9354 213105.0013 56182.7589 164122.3649 469829.204 455416.9512 559373.4373 534730.6724 568051.7441
MFCD00130070 260671.0248 308732.1297 1150386.006 1099263.041 861439.9354 798736.5058 776754.9776 789080.3533 821390.99 608150.5519 807979.1267 704659.4114 554753.1532 472353.2218 646411.4795 551464.1192 160996.1527 148065.6491 476009.474 418252.0446 885235.6787 719140.0129 593607.9132 425566.0952 1236931.45 1253127.744 545846.7642 493403.3235 798278.3149 626725.4802 7372848.146 1526904.751 634697.5078 678232.6968 4157858.365 4544861.978 294004.2686 281983.3622 4514531.593 3797376.537 27200.02844 31965.18167 32003.50874 27978.01895 27374.10985 249774.4223 244108.7778 251444.7507 244883.9706 262663.0933
9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.0Âa,âµ]undec-6-ene-6-carboxylic acid 371044.1226 357024.5377 624463.4474 595017.2617 427355.7209 472892.2943 102339.6346 507428.1692 553778.4377 232280.7049 341990.2015 383295.6512 86004.50246 56032.71284 757870.206 702364.9604 868114.7619 802655.6535 149529.1487 186465.1678 757823.0901 681186.7416 480964.573 382621.2168 449106.1304 493535.6826 171621.324 217320.429 403250.8036 429318.5781 7396334.56 7210668.355 4044908.736 3876559.294 1308280.223 1198129.856 195123.9527 492055.8515 2191820.54 1952290.076 244349.0627 236558.2839 236572.0908 288707.1594 54523.54324 732699.8198 686964.7514 666806.0265 769219.0282 758237.6211
(+/-)-Coniine 6374365.538 5406684.258 629602.2391 442716.9702 5281973.727 5024586.345 1595117.818 1565114.039 5772425.034 4098148.22 5505260.848 4382674.672 430249.4903 384950.2192 1172163.013 952726.9824 4305890.095 3891256.889 7150105.718 6494391.454 709892.1291 573180.4717 4643351.137 3556800.735 570750.0903 384656.737 3444183.518 3846030.711 923093.2415 935231.5902 842679.6682 396281.4444 7221347.562 6616673.493 531168.7657 549095.3496 5637168 6121535.545 697774.3193 1059999.278 37868.61075 42673.48828 44091.7481 39363.7828 45709.48075 909992.2832 861621.2093 889559.8864 918769.4606 988990.3143
Pleuromutilin 103074.1124 111298.4419 92479.70145 88218.48949 162232.9868 102732.4677 120979.5641 92784.13695 101010.5743 143345.2953 106387.7705 92869.35906 80589.07269 178993.0776 90097.29571 86486.69942 141636.0487 86059.56788 95116.32327 112462.2771 888353.9876 668448.3836 93163.07296 112992.7495 77955.0162 100630.0527 167676.5601 110439.9802 413476.9794 270118.1552 6861719.027 5104711.418 97447.09052 92044.19493 7278352.383 6214781.407 109409.6938 110383.5312 905038.3837 598183.7409 72298.49892 65205.89873 78357.45364 64900.53411 68480.19115 1268428.816 1117418.353 1253979.696 1169163.402 1522957.365
Mesalazine 790264.7125 542848.779 1349865.422 1816189.671 1109137.154 1091501.097 858883.2145 834411.3062 816061.8186 510716.1407 759089.647 690485.2625 1453388.264 1032306.247 583495.5698 494070.3622 574917.7068 478583.851 1179919.367 985757.7081 1753743.585 1104862.927 624170.9691 583614.9589 1247860.29 1063168.02 933478.7183 716240.6155 1378722.51 1320130.68 4242552.431 4259033.276 3257562.743 2188257.111 8097671.388 4982284.362 2461930.875 1992096.775 535520.4442 499410.4317 177361.0735 103918.6765 363571.9618 22394.65462 201744.9861 794263.2328 882445.0559 1136418.891 903367.3672 912103.1417
Methyl 9-oxononanoate 3179572.781 3753379.811 5284303.486 6460982.439 6883535.459 7129350.106 3348849.33 3210698.826 2138068.095 1380408.384 2202756.533 3201685.002 5082207.285 4886157.273 5222486.255 5759202.467 3487799.543 2136178.964 750316.2519 790174.3156 4600970.845 3967619.389 2235718.897 1920782.202 3042346.551 3728262.328 4234342.04 6288577.584 4227709.352 2460988.145 1902884.909 1662968.044 6346571.828 4151518.577 2573007.36 2717309.402 1091928.727 627738.0918 1240380.286 1205993.604 436676.788 166366.2171 157774.9572 210190.0083 989143.2059 1778119.952 1811115.873 2118297.508 1788103.165 2069979.989
(1S,2S,4aR,7R,8aR)-1-[(3Z)-5-hydroxy-3-methylpent-3-en-1-yl]-2,5,5,8a-tetramethyl-decahydronaphthalene-2,7-diol 1786292.726 1656102.726 1306673.306 1040970.682 1624708.418 1408431.054 176899.6677 180427.3452 743802.9343 675823.6888 434413.6347 305699.4984 207109.657 200765.9544 642970.3036 495650.4941 684159.6219 567395.7749 510405.7511 433577.8694 69743.15115 88675.37717 6241616.297 5076179.748 763423.3725 674979.8179 155725.6015 218762.2734 1467278.018 1304416.297 544466.9489 352359.2865 58370.6043 59105.73982 80356.54262 163021.76 487607.0123 351427.2254 696009.7784 527504.0149 47160.3417 47940.83583 55993.95235 43745.44703 45008.62425 389741.3445 374824.0309 384018.9031 360486.1235 414776.1076
NP-020214 2679818.118 2058539.879 3969588.964 4023567.864 3656707.341 2970028.73 6252846.647 2623736.73 6675540.657 2632147.086 731895.2071 1085934.183 1063522.321 1251484.049 1538944.75 938843.9646 517294.5854 1933019.956 1083385.031 1508568.565 4953264.34 2065053.491 2730834.053 4668087.179 2683886.44 2519332.958 7457022.16 7176948.338 2403548.445 2518234.357 802878.1027 1350637.455 1480866.143 2187687.921 2967528.802 2071551.879 1547555.089 1464600.308 1428405.657 1719182.176 1604440.929 850480.4275 1610164.231 1382432.785 1921505.437 3046285.817 1651974.221 2840977.421 3596396.502 4776980.609
(1R,5R)-3,3,5-Trimethylcyclohexyl 5-oxo-L-prolinate 6148292.428 5339319.931 6153329.985 5155136.085 6360025.046 4989298.401 5879261.852 4601905.305 6915924.319 5525710.462 302054.5587 114426.7732 168088.4125 160052.0989 296874.8852 65625.15804 423133.9432 312646.8618 281973.3274 399218.846 5602987.723 4130319.517 5717804.545 4340278.153 5870645.134 5030682.117 5248377.142 4541426.127 6650182.363 4830231.519 527516.6444 716782.6572 435876.3656 600585.4248 570541.9142 576528.483 667007.7159 634726.3041 254883.0993 545810.4229 31668.86375 27561.80898 40324.1513 27577.53196 28272.26197 668414.9636 623131.1771 522327.4016 648728.2168 625048.8076
Methyl 11-(6-oxabicyclo[3.1.0]hex-2-yl)undecanoate 1829973.615 1621603.647 2488063.364 2262336.83 844391.1085 754556.8265 1161719.725 845154.523 1281832.154 983513.4583 639885.9441 228054.4656 1129670.343 871449.1598 1096491.636 770242.8909 830214.9698 567863.602 695012.8961 436068.7387 1618121.339 982465.9048 957954.8561 804248.9206 330511.1562 474763.1572 1306509.583 1287252.491 1973817.965 1317742.059 1743956.285 1227515.749 647133.1683 488545.0821 3052715.052 2088353.357 2785052.597 1841916.085 7290238.035 5657794.185 189571.9738 211238.1174 184725.1679 245546.3015 274608.8927 3777243.537 3855677.773 4586699.58 4547647.764 4388934.851
5-(4-carboxy-3-methylbutyl)-5,6,8a-trimethyl-3-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid 1454287.514 1252404.627 277029.0234 397247.5068 3396554.25 2970707.659 1417680.677 1416609.683 1050406.468 922012.3787 2714407.653 2537900.787 678716.7009 874436.8208 361548.8422 166589.4235 7212629.627 6754041.89 304696.2023 248301.8481 1140629.397 972440.9244 1052216.556 737796.317 2145021.499 2451218.955 248602.1372 392689.8907 1106453.139 473992.0134 1485044.321 1140486.658 290077.0599 170185.3321 591411.4762 529082.3775 168547.0859 252089.8938 395738.6642 243314.4834 59245.57864 96495.66146 125531.7779 126009.0332 70350.81907 387392.6309 457564.8213 470843.6359 327022.8497 320404.3871
2-({6-O-[(2R,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-D-glucopyranosyl}oxy)-2-methylbutanenitrile 824889.4418 1046258.776 1158767.377 822813.5097 718158.1237 955639.0328 1076528.527 958698.7538 2288297.96 2042604.426 1627527.279 1054866.902 1001065.571 696890.7038 2245523.153 1855599.934 1311204.08 1378098.897 981809.075 764769.6806 1012380.71 716343.3414 1009880.49 600467.6403 1136210.311 1398459.99 1294026.558 1332677.812 1287354.005 2522782.455 6264676.298 4916086.223 2580296.559 2939557.19 4711436.266 4115564.562 6426195.819 5717911.044 3933408.797 2616103.918 58602.83168 50412.71054 35471.72317 30688.82493 28835.6653 832766.7031 807137.2687 503103.1871 644944.7541 483635.2059
porfiromycin 3860632.971 3572557.318 1055695.699 1138900.179 2257489.282 1889870.599 4033017.725 2739391.335 2932728.617 2422531.687 969917.9722 641018.4579 2997999.211 3174601.922 1324182.752 805181.9213 2727732.363 2408183.947 3277384.365 2867301.417 2882858.168 1897160.772 2726859.233 2344362.154 2358394.071 2206894.345 1798833.432 1610216.799 850521.2253 957685.5929 1280364.23 2837153.358 4855154.56 4406404.005 6334056.133 7679734.843 7317129.134 6228032.679 4874711.226 4434271.009 27933.2459 25195.41789 35631.19189 39720.85211 26731.62135 1375840.703 1387403.545 1208511.86 1364681.55 1210432.69
Dimethyl octanediimidate 1612841.24 1541084.504 1850646.619 1636433.387 2527614.959 2072309.571 1622059.167 1429184.726 2050587.875 2007747.753 2950973.283 2499973.375 1943670.703 1689543.429 1587331.233 1396054.284 1920644.733 2030546.232 1684175.865 1620523.471 1245756.233 1008765.177 1619794.28 1296363.684 2028682.428 2015576.006 2712625.276 2718244.062 2188083.311 1756577.331 3292054.346 3113601.484 1486266.224 1358755.159 4467361.308 4232515.206 3059748.764 2683685.287 7171269.49 6587106.337 45902.55715 56807.4959 58754.26755 36019.24145 39377.13769 2143591.039 2070339.414 2070966.178 2216803.7 2214017.084
phe-cys 1316606.38 892713.5904 3072350.992 2517778.602 2300964.506 1992235.159 1687947.56 1451191.121 3125488.664 2198515.981 1521632.348 1563612.933 1133393.927 1188167.438 2196566.049 1938620.831 1078692.766 865006.183 1736511.513 1475137.904 2646524.021 2102932.993 1281131.072 1042781.167 2311070.59 1891160.347 2597003.91 2521227.304 3262844.799 2488259.964 3660165.682 3724117.945 6007419.717 5572329.46 5101622.348 5144273.139 7628210.497 6696165.871 3912617.29 4005656.006 28111.818 28978.24199 33458.83023 26364.85055 26892.75257 1577919.512 1464414.724 1462816.801 1701571.607 1663194.786
(2S)-6-Amino-2-[(E)-(hydroxymethylene)amino]hexanimidic acid 4501293.054 5345359.85 3692651.265 3665460.184 3622771.599 3474189.338 4991254.086 5427014.555 6123421.662 4810866.724 4204671.549 4342200.655 3012017.264 3211665.468 4207495.468 4256462.362 4115309.45 4581749.285 3563135.265 3379182.508 5213747.242 4235530.968 4369064.125 4386964.59 3386388.558 3917533.924 6365938.743 6782282.076 5655986.911 5088259.362 2765166.721 4465210.797 2491423.795 3574480.035 3069420.889 3393840.1 3396392.893 4080814.788 3307437.577 3651626.626 1420195.291 1438460.06 1587856.81 1546813.97 1532879.763 5138572.363 5285140.201 5209246.388 5145601.406 4876597.676
(+)-2,7-Dideoxypancratistatin 1163059.431 1073819.311 2321034.548 2123596.52 1977437.938 1820720.411 2082335.592 2445466.375 1325087.983 1361035.357 3362221.45 2769667.581 2765335.212 2962378.498 1773761.014 1809720.655 912527.2287 905030.8121 1202163.549 1223682.69 3749827.989 3377139.664 863478.1456 787367.4134 2104297.618 1733876.899 1592649.642 1511065.374 1722537.675 1632393.485 4882469.122 4395545.752 3979080.095 3840283.589 6578955.695 6389191.647 2621765.691 2563426.649 4655763.946 4395878.337 38457.42019 61095.96963 44123.86241 48847.98929 42928.31162 1549950.477 1474093.335 1331749.776 1452655.468 1466218.136
acetophenazine 1031134.961 1141506.702 1974564.523 1141527.665 2358230.231 1540135.593 1076822.706 1582753.268 2584458.069 1264286.275 1395544.248 492458.643 1649191.006 960948.9879 982371.7067 816783.2796 1788997.063 1318078.547 1415215.474 2161046.452 820707.6729 1448950.733 1056768.273 1133706.072 1272635.472 1626102.522 759892.1846 1242807.754 5475189.127 1567505.356 2258034.589 5138005.884 2690576.955 2658136.408 5032404.069 1327750.618 6263368.987 10173871.4 6468758.867 8273568.581 34833.81639 19711.06874 55787.13279 23786.45856 28723.19198 1304935.08 651559.6687 727648.4314 1115477.465 1827265.931
4'-Methoxy-3-morpholino-propiophenone 363461.7426 302311.8587 104133.079 67475.12591 755602.0314 645594.9557 248353.0106 293918.9731 1131846.736 1158151.71 882448.2824 792695.9534 68668.81584 62707.63901 352171.9383 302293.9057 1672933.942 1486287.994 878875.4287 731029.9325 79420.48829 63094.99663 864142.9263 692413.0893 377288.6665 305361.8223 612233.6975 721879.9476 425853.4843 293328.8098 4414738.767 4236742.751 7083562.451 6411724.285 635895.4678 432518.1985 5266831.5 4829947.129 1856127.953 1648625.612 56782.58512 65240.11534 62036.20143 60971.09016 58033.11596 498953.7433 508164.3171 573037.4227 495350.0243 550952.0653
Lindenenone 211014.5737 665718.9942 2203902.312 1923105.756 1051849.397 924702.0313 1114871.838 1050426.163 1125749.904 1049378.643 234209.7554 102024.749 2251211.099 1870111.585 877307.7127 727931.4675 881730.852 923894.4711 951723.6569 900375.1679 116697.3814 253953.8235 107448.196 184749.1166 2084355.43 249469.9915 481811.3539 683891.4081 2633744.739 1810797.143 5509683.347 4657615.126 2793190.104 2322863.692 7061942.647 6622609.143 3717112.862 3248491.883 4112138.444 4108030.758 59218.52208 76052.98797 73075.8544 67742.22876 67723.49956 205814.9975 833246.8302 837291.483 1005729.607 996422.1513
Decanamide 423515.9337 443273.5828 318966.6536 387577.7593 266863.1264 253657.1567 336897.4149 226276.4585 232411.8486 230745.0575 242405.8937 209910.3956 294751.6525 291583.0538 241985.4226 229479.6399 199103.4093 271251.0643 277943.9463 301865.2567 364458.9519 348091.7515 247478.4112 201821.7257 342955.7556 398711.8593 6940532.078 6913071.473 207848.5363 119205.6314 810035.5676 746431.3674 507572.8561 442689.5609 846713.2257 851438.9543 560143.9481 835752.9672 1239238.158 1074042.587 182990.8177 140082.5417 115544.5736 87831.60034 57165.80331 434202.5113 388160.7427 379384.0855 392836.8184 471616.6623
9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid 121848.0751 71488.98439 54526.26908 210678.1013 388065.4801 351090.0118 292080.2366 248228.9262 190158.4291 207281.7034 276998.8232 254886.1304 223829.6129 229433.323 125845.3626 136005.573 3221920.695 773750.0806 164545.7233 119700.0097 120468.0154 103291.9314 214212.6957 196233.0588 271087.4668 294562.8324 58386.12856 54700.44414 628594.5155 112421.0844 5703424.331 6421300.666 365352.469 380083.6893 310429.4692 261138.7581 142121.6839 96282.42171 325787.2413 362920.6709 46520.48924 50028.94145 61058.67803 53397.78267 49263.68106 59589.04471 196669.4182 54319.91803 196669.4182 102822.2915
Aceclidine 4291717.919 4150734.193 4542443.353 4084114.989 4295777.653 3498471.333 4488834.052 3943402.703 4574963.456 3816777.213 972894.7494 791246.3353 963785.3438 869353.3563 997122.5888 806683.6437 962325.5071 774960.4008 1016307.11 920921.3103 4225187.547 3580691.563 3898290.304 3169297.577 4657882.12 4031328.931 7055714.487 6283919.666 4516478.35 3519544.858 965673.7001 834516.769 1084999.484 926363.2874 1055101.323 1076605.738 966388.5715 878181.5096 1009419.133 729674.2414 1210508.844 913186.2014 1178972.43 1027249.184 1055403.832 2206961.834 2205747.168 2222768.158 2079385.469 2241739.267
6-hydroxypseudooxynicotine 662486.2212 633502.2554 986538.3703 683558.3882 744447.0688 628550.476 228963.4987 266888.2175 861536.4564 845590.9669 1569193.854 1343347.083 439046.5515 378385.2609 755288.9995 777012.7079 587089.5011 591083.0868 670990.6627 604276.0749 538552.0803 152514.4123 475990.8926 151231.2169 1734627.748 1727275.592 1020763.086 890724.9922 1028414.811 880053.005 6610875.435 7001367.012 2551439.098 2514004.865 5189429.656 4385275.379 2981277.653 2830657.609 3189265.805 2990553.061 72964.32852 31728.54383 29169.62411 48001.20919 76778.44063 1019606.971 996929.707 917608.6023 949337.5473 953007.5694
2-(1,2-Dihydroxy-2-propanyl)-6,10-dimethylspiro[4.5]dec-6-en-8-one 861877.3489 872673.6459 1213291.762 1285659.307 937497.6009 915145.518 904417.7187 1623763.186 886660.7141 893829.2073 558483.7612 841472.7693 691054.8214 1036830.558 1203746.918 1094935.466 1450159.724 1137548.022 1173311.295 1162948.459 924131.3194 802007.427 525141.9308 647257.1636 1564087.29 2389823.28 880579.8172 986171.9216 3103186.757 2064089.877 4067764.111 6013558.958 6847299.434 5950436.434 6404599.228 6210511.426 3229436.501 3759514.731 2531754.995 3259674.578 101753.2136 56689.55297 58008.47189 48306.42266 138348.2492 522796.6152 674392.1629 1002701.604 642322.5027 695530.074
3,4-Didehydroretinoic acid 2385346.035 1868956.344 1322643.223 970159.5393 5388171.318 4234180.305 3451802.222 2658602.376 1989935.57 1593481.195 2001223.395 1753701.034 3923415.127 2919793.678 139810.356 161144.6493 6865183.997 6206604.496 361853.1395 384316.4371 3111304.941 2356139.212 1312738.139 839879.0653 5937641.988 6092196.263 1094693.064 1033341.442 334940.1758 176579.9527 333246.1981 218509.0202 68685.78777 97032.3595 589624.693 536093.2851 160878.0597 130997.2882 1927181.935 1476508.356 107607.9038 105989.2589 122321.411 103870.8732 123409.917 1362406.1 1334435.668 1467148.728 1599029.008 1537652.946
Eucalyptol 905404.5004 929093.6214 588727.7054 797324.9686 5865996.45 4610183.805 975143.8468 866684.3708 1017369.955 1018507.334 3262710.38 3768036.323 3554741.369 3097962.221 289347.4638 251708.9535 6824487.287 6396765.521 3302209.143 2693990.073 1143219.823 990394.8437 336700.1871 268385.0549 2895834.191 3460429.489 940707.4354 1009247.24 766285.1563 529740.8057 716340.0674 667943.9262 515543.4136 464774.3971 734183.2151 729508.4479 693199.1747 398991.246 1335144.834 429739.4134 89017.90934 73305.86524 91862.75359 128794.9153 124472.5669 786249.379 742189.9239 935127.8937 811940.4605 1025819.121
(8E,10E,12S)-8,10-Heptadecadiene-4,6-diyne-1,12-diol 695228.9143 784997.1845 215398.48 228496.6228 1024651.351 1064721.873 583550.1643 642968.381 302193.2052 454819.9632 1134745.742 1203409.865 1028546.486 852581.8255 58563.37378 175529.0877 4320381.882 4041246.415 434590.3856 298215.3919 536662.614 691528.9176 370539.9722 134088.3613 1330653.56 1137655.369 234881.0323 137357.8892 314261.7062 73105.53058 6677414.727 6161312.851 171177.2352 676973.4987 82218.56233 85679.54799 104944.932 287702.8098 508302.3989 461841.8703 44840.57401 59674.5762 50013.2094 75766.42151 51694.03767 309434.2218 326355.9871 285387.0354 273548.4335 254655.4933
Sodium [dodecanoyl(methyl)amino]acetate 379699.8419 448766.7278 353444.3918 314701.3525 202066.394 153558.8423 822689.9838 554174.5488 330433.024 204022.9564 389971.2129 299484.6453 474706.6914 364744.3373 601250.8463 539455.1731 995684.8098 891243.5718 448276.2729 304952.1808 772326.5378 626440.8203 212473.2952 248777.5536 6305436.479 5195279.707 677170.2846 591413.1602 1946348.964 1218149.499 769490.1816 578313.6686 610243.0674 386861.8548 1461372.156 1227763.089 1132862.616 723567.5071 911502.4221 861204.2898 1869747.743 2052273.457 1627790.075 1921782.797 1613566.263 821912.5456 842335.1636 901870.5447 914225.9557 849298.0452
1,7-Dihydroxy-6,6-dimethyl-3,5,5a,6,7,8,9a,9b-octahydronaphtho[1,2-c]furan-9(1H)-one 675997.1178 997501.8044 1472534.514 1417686.131 1736968.034 1534774.688 815991.0948 644020.7039 1967286.293 1351991.315 257115.4678 1165587.532 531145.0234 338613.8941 367055.8347 330122.8344 740851.7162 868103.2026 353427.5036 425283.6406 1500440.042 1378950.185 902067.3533 1070784.975 1758442.381 1719162.643 6615889.825 6701486.637 1231299.146 414080.2001 2657748.787 2637978.179 2058558.057 2007163.56 4644341.416 4870664.336 3615392.994 2885595.442 2217059.874 1946761.271 529701.1448 656939.5508 514105.0217 547569.6477 715064.1498 4002710.907 4190464.028 4219310.863 4289171.589 3842011.82
2706 2977460.522 2638701.443 2955268.487 2756723.926 2396709.623 2145262.568 2528097.102 2415900.519 2436333.879 2043756.693 1415671.829 1333121.813 1505293.221 1201854.521 1325675.366 1214215.462 1396994.649 1294666.493 1289242.536 1221390.018 2770330.796 2390867.148 1950358.196 1665650.105 3086562.796 3089159.693 6544346.817 6707823.099 1770411.125 1472949.048 1408628.113 1232672.597 1479744.121 1434716.137 1456125.136 1430656.193 1618388.277 1372400.746 1361998.988 1348536.59 1758584.355 1637768.731 1744879.774 1754961.43 1751013.004 2652974.634 2764818.766 3170983.611 2683797.503 2938007.183
DEET 2991705.618 3005215.664 2475083.242 2735028.704 2917062.161 2721123.461 2572606.11 2683097.994 2984373.008 2695307.004 2182945.859 2435181.545 3585634.47 3662359.285 2567227.136 2366945.719 2422740.64 2528691.187 2163641.888 2571201.321 2906767.579 2780971.849 2325429.135 2363000.251 3119348.506 3275811.409 6286714.561 6516528.683 5059527.898 4493843.265 3999615.609 4006494.071 3827882.852 3911869.548 4034307.927 4153907.916 3144529.396 3077338.504 4455288.131 4461517.638 1697510.075 1623736.069 1652746.626 1631317.02 1638299.485 2837997.688 2894631.261 2895740.808 2754268.567 2773522.388
N1-(2-amino-2-oxoethyl)-2-phenoxyacetamide 567050.0221 369488.519 2540769.482 2331776.546 2223317.739 1932238.282 803257.5404 755589.6269 944679.7056 815617.7362 3574462.154 3394969.707 357509.2417 375659.1024 478080.3117 747170.792 1209495.055 751723.5048 672561.1347 1332697.784 845330.9098 498101.3983 465049.5273 459085.3787 804833.22 815628.0501 729804.2119 1124654.533 2329679.541 2854656.885 6073476.211 4752837.844 5477773.854 5297574.025 3993606.262 4197917.636 4240005.706 4036378.811 5722091.916 5380634.023 80980.15388 44205.99499 61179.00382 43343.89997 40979.67 661920.334 584746.4276 513424.9957 1009684.626 575671.2919
Antiarol 1309463.77 703938.4008 443009.8634 182206.6583 2942249.371 4159703.229 849336.045 531825.5024 1032709.324 1169805.537 6750295.055 6518900.959 1112707.673 304239.4468 812842.4469 838064.0986 742127.5383 551987.7317 943435.0313 843021.5475 403147.7684 1013250.304 855553.8349 628359.8583 1499347.472 552769.8089 978634.965 1733521.294 1399338.536 634217.104 1790128.67 606201.7461 558487.1996 1201912.984 5717478.681 4974319.261 568162.2769 2608097.27 905177.1071 853236.7855 716580.3307 820980.2516 720279.3062 778271.5576 748611.3031 379484.3838 1010518.122 133064.576 1086641.516 379484.3838
Glycerophospho-N-palmitoyl ethanolamine 127635.0072 109073.1958 80970.55993 79610.76684 102200.0158 91840.43322 76105.03954 79693.45797 81868.88948 78242.61407 80534.02355 87198.00995 82878.61746 84314.2106 82180.97577 79748.57065 80192.78214 81797.21092 79259.24781 75924.81616 88579.06043 80733.30613 77308.65382 81001.30539 85357.17211 86763.20713 77448.10954 81914.69116 83937.56812 81230.69834 175805.95 128067.2599 76925.17593 75656.244 126117.1051 159065.6886 87594.65334 164407.9607 551005.1499 341938.1774 83948.45185 88788.14257 82702.07768 95661.8765 81730.111 5762696.932 5794281.924 5972999.239 5654159.565 5904752.973
NP-017061 773777.5866 628646.0502 180064.3591 202203.5336 1829619.243 1801770.305 648294.5735 473100.1746 221385.103 179495.3419 3788589.921 2768967.583 994474.8418 808777.6714 252039.7755 278878.6452 4000740.952 4040368.638 154041.1121 209243.9045 382164.0589 241189.2897 454391.8028 268071.7987 980249.4703 977451.167 606394.2181 516849.9423 725768.4481 596401.9486 6503712.083 5325303.755 212008.6661 188565.8194 339228.7422 299383.4564 489073.8421 323728.2599 490883.8745 337169.8987 31779.89672 35312.03768 40316.55822 33316.93917 31611.44514 276497.9028 263081.6678 315912.5046 268810.7767 341820.7524
Ethinylestradiol 1553670.661 1378267.683 625099.7794 475788.8476 3749747.944 3057956.317 1603603.328 1427624.526 1040849.881 820889.9845 1436293.168 1209238.364 2554131.563 2161549.156 62221.15875 85464.53401 6398492.578 5903928.58 272199.5651 255044.4056 1426942.594 1102173.367 816060.4989 678931.4323 2682043.608 2725348.121 452616.9871 428668.1771 243801.8136 219064.0419 1067413.971 983320.883 81222.48044 85572.10591 633917.4496 540204.5928 70231.93857 71442.63987 601928.3426 482393.5676 60683.65833 63650.2476 62082.54908 66264.40759 59689.39085 680321.2421 657173.0924 692722.4121 767815.191 723752.964
2'-Amino-2,3-biphenyldiol 3856699.253 3584358.699 5301179.057 4906175.423 1732220.285 1575374.666 1507332.96 1354498.488 3514531.015 3002598.484 791889.3065 709993.6759 1360277.335 1342886.211 4181491.071 3711923.999 6560527.464 6347961.741 3920383.944 3331079.772 1042142.664 1088227.982 5370360.687 4755092.558 4367031.282 4429494.944 501793.2491 414131.5533 3032732.146 2537529.046 5506221.782 5470595.387 5986772.486 5401141.108 1097779.792 1148777.51 306026.3953 253978.6617 1750443.45 1766820.791 137941.6319 168115.7092 227503.2365 127558.7047 141574.8162 1347376.901 1400878.515 1224577.681 1424470.233 1111041.447
Tetrahydrogestrinone 826780.8036 760585.292 1862363.368 1640046.985 1451866.338 1514534.516 423212.266 520310.6611 281810.581 569330.4776 1172819.701 1101209.156 432606.2877 396278.0185 1851289.14 1656307.452 155130.3241 208661.3242 531871.2477 795755.8669 953206.7563 853058.5111 926205.4431 697480.6961 826447.5489 815983.7288 1800387.603 1586155.813 6818647.035 4915672.343 1327828.2 953339.0524 553473.1546 584334.0826 3187050.358 2760957.275 457032.5519 440615.9401 612705.7808 529340.1664 59958.21852 47937.49929 79567.42496 49998.55937 52719.5592 551825.1935 499035.2535 544946.7164 639324.6194 611025.8016
Hydroxyamphetamine 374976.1833 449980.7638 666877.0072 720825.5644 348664.387 356398.2213 333272.4641 352496.4667 4500055.202 3101072.326 653016.3225 342004.4545 307289.6077 331222.4381 551366.5415 504457.1745 241539.2131 297058.1416 4133891.837 3510266.553 990190.3114 556457.4414 1212842.291 754077.1854 7326084.007 7138469.756 262783.8096 280579.0237 1247030.532 989698.3439 1300732.423 505472.6401 4257351.519 3863354.171 335729.8388 639799.961 401691.3165 232832.8484 468358.3898 517895.9395 88131.38896 39387.2469 47935.94992 33922.5866 36236.6489 562746.1173 663518.7643 739498.615 522510.7763 525781.2763
liquiritigenin 90519.19961 69602.85042 577556.4599 566591.4799 67748.11743 102230.9876 305893.1325 317814.5707 258740.0433 230177.8476 63202.01778 89182.90908 883455.7036 785622.5662 289718.5317 270597.3402 70482.69524 65131.76258 70911.85667 61544.72295 1043702.655 843880.819 64492.59221 54085.05465 482898.2972 429289.5146 116817.3004 68943.12503 437365.3119 392616.3286 1956790.853 1871256.785 144316.3767 109934.6071 6505985.161 6612753.941 116876.6861 166385.546 1026268.662 793706.9332 29744.22026 38644.40416 36304.12227 36629.69433 32688.15184 305568.7355 329332.5746 382763.2626 291000.305 334735.6451
Hydroxy-1,4-benzoquinone 2193167.037 2362183.606 2351606 2094138.797 2416515.873 2640156.459 2214915.076 2077297.636 1593240.977 1547246.792 440155.0837 559187.7377 3268060.538 2689350.041 1083593.667 1624540.056 1249265.317 843387.7097 1995438.03 1942706.996 3568802.797 3354589.596 4113929.092 1124264.063 3545327.009 3253846.723 5732135.138 6561894.406 1973185.273 1709460.507 896997.6872 856261.2812 2841436.545 2197127.731 1043046.207 1009273.745 879830.8131 859478.3478 2953340.218 910931.7711 43817.57995 350375.7968 557165.9704 41693.0122 402829.6943 2628394.142 2243556.968 2770302.053 2959357.428 3436790.338
1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone 2538091.807 2755251.85 2312928.032 2556317.957 2951366.325 2869226.576 2330160.768 2516972.538 1669419.69 2153891.157 2222001.68 2519348.081 2425075.962 2476898.94 2232895.953 2334860.416 2171840.574 2121178.39 2037159.385 2200075.376 2120810.729 2241111.683 2713270.735 2429802.616 2037301.542 2127137.945 2285433.061 2373619.062 2708908.855 2519033.558 4304007.776 4809051.932 6015943.233 3954401.746 6508037.325 6492740.469 4234247.35 3484518.546 3510916.518 3330346.79 2686480.498 2900595.661 2260403.161 3013143.104 2706051.099 2683590.105 2534065.919 2552017.774 2507954.962 2851196.243
3-[(3-Methylbutyl)nitrosoamino]-2-butanone 799824.2487 733097.3639 880793.7567 858294.2721 1079823.152 949875.6766 1171977.727 1118097.025 1159852.326 890951.9428 1668760.48 1575925.585 1985172.562 1839421.419 826115.6131 768946.1301 1786028.589 1713897.126 1173250.96 1287571.214 751858.6998 658331.7108 851097.4949 745061.9272 1837053.861 1627500.566 1508762.744 1367255.957 2375793.536 2030119.504 2157365.166 2054572.248 1252943.847 1160894.229 4467532.462 4700430.635 4063831.017 3741110.947 6684470.369 5888525.093 28099.14036 32077.47374 43277.84928 30742.61307 28230.66728 1691693.905 1736519.809 1814293.247 1651009.118 1724966.355
2,4-Dimethyl-5,6,7,8-tetrahydroquinoline 588398.1075 654892.1704 575873.7414 805735.9439 1143229.093 1052768.617 772727.7806 698745.2645 992827.958 688802.6838 904638.5498 880905.8165 319158.2616 391448.6535 320419.7942 368804.1295 330491.94 339588.2756 458969.494 398487.2089 550702.4229 487932.9132 697831.3034 600089.8942 570907.0011 543900.2085 1156340.035 1243501.445 805641.5818 563452.5458 791645.2547 569115.5698 6562211.884 6305319.075 615020.3943 610911.0911 671929.5718 638752.363 818980.5304 801339.8941 96212.12731 72330.87588 80901.07591 65009.41051 66730.31352 387059.5583 402863.333 326278.0447 369081.1104 306361.5601
RG5927903 125373.1707 130438.5054 221819.1287 295210.1396 332463.3143 268630.1849 319443.6317 278705.616 434217.7164 318112.9086 411678.5078 221900.0284 191051.3507 195042.4612 183074.5415 166273.5337 525841.7615 286047.4978 283127.2858 241568.0775 293766.8041 255583.2607 171583.524 182651.4547 266081.0607 239711.3292 209349.5929 267376.7381 204784.6443 225525.9045 2116896.818 1376182.421 774965.883 688241.6432 6293724.973 7396988.242 734671.4273 777262.3749 1227038.793 999910.664 57188.46832 54767.29305 74832.1079 83218.03374 96585.95178 678896.9525 634465.6921 452175.0741 550474.1364 596586.494
butalbital 242884.9161 61776.71496 601066.8738 575637.185 288032.3318 268836.3066 167516.371 281250.0372 247745.6066 248896.4467 339062.912 82755.79389 281118.9966 343912.0737 254888.4684 236724.8568 108303.0127 124017.8777 256457.7278 244511.2629 428565.2928 377843.4664 236645.6108 263411.7352 108632.9969 598071.8279 243077.7215 268838.1413 608343.5119 513171.1771 2898942.699 2655423.556 1507156.223 1314328.153 6429314.772 6480804.111 1174184.513 1266928.423 1241522.907 1186396.705 35635.32161 73287.38578 60585.23055 70416.83624 62932.0695 339898.0908 342577.0528 423196.8544 407714.5109 412611.7859
Furfuranol 3883838.701 3654112.669 3707603.215 3261346.238 2987301.402 2673470.18 3397183.478 2845980.819 3618236.735 3019550.573 1466726.66 1861755.97 1699813.992 2094038.956 1778314.604 1426102.747 1944417.902 1613063.362 1769959 1971840.327 4951373.452 4165138.018 5129142.424 4464301.474 3347574.906 3577989.804 4738977.784 6456471.787 3993752.834 3658918.34 783459.8486 2105043.948 855742.2789 1232010.399 2951021.787 2847111.323 2421399.353 934203.1282 2520138.944 2171363.913 2250741.737 2010910.703 2146707.799 2391163.365 2386140.269 2096938.962 2012311.064 2264087.078 2153031.909 2382771.704
1,3,5-Heptatriene 691727.8771 612481.7637 1045305.58 950470.6834 512308.729 418598.136 786948.2632 634984.0228 1371267.722 1428962.08 1146376.397 841650.823 642921.7327 644954.742 776390.2096 612577.0564 948506.0488 1153258.474 884277.8674 941266.4013 715786.8682 533256.8774 564385.1928 672138.6425 1197029.684 1148422.541 698820.7949 388572.3569 1239103.4 1368355.457 6291481.085 5441345.407 4755099.433 4188849.817 4310058.022 4836892.488 4657980.294 4372259.584 5614332.345 5173625.22 276694.6628 283192.4965 240468.0526 276077.336 257679.4792 640903.024 640773.6084 783258.0892 734550.9237 783254.5415
2-oxo-9-methylthiononanoic acid 264957.0216 77063.45125 1126612.114 947996.6364 104946.9938 511892.5825 130133.644 93967.2586 370847.0064 142879.8643 106123.5843 90770.85352 657575.2376 666672.2271 183607.7848 285946.5067 280440.882 351889.2171 170411.0714 90620.04794 446159.646 214064.6107 380611.6866 218163.4317 844355.0312 783239.4725 146439.8628 106149.2594 1308768.957 1001636.143 6315284.874 5119127.901 2146700.832 2081368.586 4087653.025 4333154.459 1794894.87 1663483.19 1843841.541 1740544.176 39271.41245 50269.66784 43773.8341 41337.58124 38764.5847 428937.6536 365834.2492 320548.3115 472208.7671 447776.7953
4121 429240.9304 413794.6833 592017.1631 575966.7005 613949.2539 519872.9232 814131.2074 608657.9039 1029975.984 698300.9373 547624.984 594649.4865 507175.7452 540046.4754 363030.0658 327189.8294 778088.7546 912354.2633 1374176.771 1189532.799 388530.5272 351166.2795 1081475.796 763749.3127 686766.7935 681478.4791 471746.5329 568004.7196 1710575.612 1455442.573 6113550.84 6087946.184 4417660.045 3897359.465 5115239.501 5522046.837 2907149.714 2399890.088 1224357.869 1283514.51 41316.77488 50725.376 47718.27529 47844.61192 44813.23866 575089.4248 583961.202 639521.1237 611848.4866 615456.4366
N-Hexanoyl-1-(2,3,4,5,6-pentahydroxycyclohexyl)tryptophan 597237.3156 506812.1364 1009832.874 826086.563 572559.9158 697201.8604 606114.8607 560616.1773 1179745.367 936976.8739 880634.5564 737631.9807 609016.5534 541751.9161 731505.2512 586629.6362 735930.9126 526326.9517 744632.8424 696273.7023 727774.11 821235.8773 528823.3484 495336.4382 1102983.595 866972.0974 563097.4866 553375.0941 1210772.515 903380.6658 3675613.031 2443527.395 4367178.13 5085758.185 4211179.556 4459384.163 7566374.261 3635289.959 7778524.962 6730571.645 28956.04178 23412.33504 38963.96719 23360.6251 25867.94633 658345.0148 663784.9056 726574.2753 688930.3388 695896.907
NP-018348 104058.0226 62827.09158 271746.0096 194612.1883 74897.07105 59575.73469 143980.3237 136012.2513 246759.6875 169563.0491 109128.2574 86155.65891 133735.1471 69818.84108 358198.3982 57061.93711 158137.3204 147937.8093 104257.9563 91772.32032 181520.982 147605.7676 121067.3394 60450.45559 323248.9077 89359.05494 51928.50492 80506.88885 294907.4741 165064.9955 6551814.061 5736861.358 1661881.92 1688957.281 3605568.983 1578832.487 1788518.224 1543626.27 2548836.674 2547841.625 25341.0997 41099.44081 26542.40438 30714.70462 26759.75815 253696.6385 203674.2893 124126.6332 93519.61481 191718.884
9-Hydroxy-10-undecenoic acid 48201.37658 339829.8506 364178.9273 305937.7705 6341131.152 6042230.531 143942.7746 459828.1338 425416.3959 365236.579 3591237.425 3476256.209 361303.3181 54345.18739 198858.4318 226009.3154 1097067.637 1098345.788 269310.4155 227750.621 395239.2834 325985.6712 320181.7878 268267.9531 412749.2996 361450.2677 606823.9797 593675.7658 338909.9313 314706.7495 420186.0135 123495.9222 364869.2909 402940.153 473110.8794 485453.5027 337341.6085 294324.0752 134219.9877 449058.6841 181380.0982 159932.5924 209622.2755 39576.74274 198448.2684 155312.1376 125789.5108 144122.6527 218552.043 183648.4718
MFCD01182773 2396071.776 2033045.719 2636123.026 2439234.09 1779553.835 1524558.244 2693156.86 2567472.248 2395118.53 1959463.824 1344585.34 1219325.218 1400854.884 1286060.793 1607252.689 1371404.437 1408694.185 1296226.905 1373877.105 1263006.698 2732210.307 2191562.484 2236672.072 1822605.502 1869269.399 1933591.056 6258899.82 6158430.929 3066794.24 2809705.116 2486970.82 2488188.793 2624776.719 2410522.948 2504588.137 2496584.804 2741335.454 2521429.505 2793558.808 2436361.089 56802.55423 48658.03805 40264.57143 42103.05007 36003.42249 391571.9696 386627.2108 377720.6602 359431.8507 388772.3375
N-(3-Aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide 1042054.373 849868.3696 485021.0826 465909.0616 1561457.793 1252521.218 1079943.479 988835.7039 4618442.501 3081750.197 769163.6932 617033.3579 1131858.31 1224956.887 977405.0524 749883.9368 956121.9533 852252.3365 3546988.727 2972817.801 995131.884 851702.3054 1170187.112 1062287.769 2043741.144 2108692.389 1220961.428 1004965.876 466243.4564 352656.2217 721458.8828 724355.5951 2007357.271 1726658.075 2223493.756 2210143.901 1652604.227 1554826.509 6776021.361 6266751.369 79268.95127 66685.07876 69608.17258 50024.55649 54932.75035 269502.3105 522981.1262 518748.1616 308221.0966 350195.0482
atractylenolide I 541852.5374 504433.8173 1111080.904 1014455.87 619945.3422 526968.1937 709422.0051 588567.9646 1366148.406 1331566.672 766334.3941 308755.1304 364696.5654 338101.8945 733858.3876 789358.8562 347092.569 290113.9443 793671.599 637813.4736 624945.6346 612330.031 566827.6184 517325.2535 615015.9665 629460.9174 796679.8504 871284.9388 1780467.537 1603581.703 5692290.014 5012061.188 6135245.583 5389394.102 5313608.81 5625592.041 2437486.459 2308253.143 3110136.439 2271582.989 43369.29718 37457.52291 57057.74551 35870.81009 37250.6183 553893.5695 566229.555 707710.1202 531987.777 658611.2132
2-Hydroxy-1-(6-hydroxy-2-isopropenyl-2,3-dihydro-1-benzofuran-5-yl)ethanone 380790.5944 313509.8386 465061.7527 496265.4847 390251.1942 312547.0948 360121.2896 253295.8741 357666.3221 171858.2028 235746.4976 121374.9293 164025.9994 245586.0935 275944.7658 213508.3011 240479.7612 320010.333 164650.5534 81283.86142 352097.5935 292447.8946 331910.6485 317156.4159 237938.5076 395505.6231 217867.3163 517979.3711 807594.1487 480558.5738 6097358.917 5485239.559 1752961.299 1694350.759 1101258.999 1152800.454 1124661.842 1039750.939 622119.4724 521665.094 139722.4989 146510.1609 132956.623 127704.1466 117811.613 296810.3984 274950.9253 262948.4157 296258.7619 306636.4077
3093 367901.773 353059.9879 445388.6316 381280.1139 1151860.525 939713.9054 889645.112 788600.6418 995008.4721 837322.244 945126.1098 809611.3355 5949865.209 5333814.728 59440.58691 57378.28786 712226.043 639325.1038 459537.4912 414948.5607 783677.7275 624720.5268 180000.3519 158393.7405 3329849.684 2750100.037 271234.9148 302632.1932 61830.10153 89850.69918 114611.8273 114323.3026 76017.66604 73456.35595 298418.9098 295828.6834 93312.08437 98437.17641 564166.923 445134.7021 43622.83113 53363.04378 41930.27881 47930.83563 65373.60582 344753.2194 329037.9744 408007.9148 437401.8494 430778.8361
12-oxo Phytodienoic Acid 1327510.25 1188860.124 654170.0925 348950.3004 3329827.237 2822772.688 1430591.084 1220474.4 1482552.651 1068670.253 2198262.509 1781582.644 1780852.649 1584387.026 242940.408 132366.8138 3563014.387 2949457.697 824020.1506 758280.0338 1398530.692 1215816.168 870277.5585 767833.8738 2459426.322 2292714.487 905606.0201 944193.1345 412976.7183 240363.0219 341596.2835 249021.6246 153136.4473 127495.2217 3001760.604 2691006.374 2194518.413 1946909.484 6211265.469 6352768.964 159178.1953 119547.2419 55854.05992 129743.0336 57642.52477 597104.0102 728067.8303 882139.998 787420.1915 608364.8137
Erbstatin Analog 655550.997 947496.2978 701079.6883 840070.4594 2224615.226 2890960.362 3183871.057 3581614.874 999972.7129 1293507.419 4359117.323 5248732.729 3148258.863 2627357.837 153984.2843 126212.654 152819.7966 155329.8104 1041018.489 1677903.553 2726119.623 2750868.264 111680.3737 124346.5022 1742872.53 1696378.742 2576079.496 2454704.241 2144927.253 1828007.348 1009759.117 1752682.476 2183622.636 1787918.464 1090657.886 1259203.807 2672992.424 3530274.033 1389151.323 1393956.686 175013.9256 112729.3532 183152.439 117970.9993 135313.7325 1459596.841 1414821.373 1277256.127 1482655.783 1377658.512
Hydroxyprogesterone 359087.5899 379749.4811 3049479.788 1871422.416 232358.267 231186.6714 169398.4999 173915.0545 353298.7846 260770.0785 895453.3633 962159.462 138604.7274 227540.0998 4559237.798 4358421.058 695318.3415 456285.2171 368587.5416 272620.7781 174103.6384 190811.8975 341645.6101 198761.2767 341322.182 355676.1532 172033.2919 192954.2003 6226465.899 5357248.725 626158.3446 1822557.181 276343.3791 725272.8704 816476.7863 790111.9994 613777.0893 516083.1895 528892.6012 651954.5819 36549.06866 33350.04181 46438.37174 30741.85138 32077.26353 120978.9963 108738.6221 125664.4374 85092.2783 151447.4903
Homoisovanillic acid 2914766.712 3463436.958 3289920.784 3079755.358 5172206.865 3323000.366 4843303.796 4113688.008 4250634.54 4205035.362 3414901.035 3091504.124 4376476.575 3620456.358 2292151.987 1849723.674 2544810.902 2801444.196 4335622.478 3748385.769 3723905.417 3393166.378 3275382.594 3317720.989 5620918.239 4536708.233 4209512.937 3177029.839 3313537.903 2618205.388 2905845.791 3586183.337 4135484.249 4243475.335 3731755.954 3516957.043 4063631.277 3453171.242 4832798.264 3978728.505 37733.62169 203421.9502 345887.3373 324041.8015 35964.15863 1725375.485 1652003.801 1932404.801 1813859.131 2047322.11
12,13-Epoxytrichothec-9-ene-4,7-diol 1864195.907 1961751.7 3885753.805 1188756.674 1377964.881 1502371.533 1618312.398 1465961.08 3986211.057 4391261 694766.782 661591.4634 903524.9156 828429.171 756133.6804 638703.1602 1222401.809 1115895.396 1979269.814 1869436.488 2045784.752 1754137.813 2466414.359 2271635.649 4060765.557 3988105.77 877514.7101 701310.6894 3231140.586 1490184.745 5494021.268 5658714.167 1410324.312 1423604.479 6339192.017 2063920.787 862189.7849 865244.6174 4753361.614 4229959.212 782375.3217 793716.9188 722502.93 675511.6865 597498.2785 667822.366 663558.8395 679302.7389 605047.6836 692853.6234
Artemether 657733.4861 529293.9475 1139941.299 1183649.219 809689.4111 667199.9453 740605.5508 663806.697 1519899.164 1623155.092 949527.7755 824091.9801 939935.4885 784417.2089 947879.1529 770434.0505 826733.3074 711922.3041 1145862.197 984414.4971 886278.0884 763760.2743 781246.3424 600567.5194 1856235.005 1804330.627 729347.3714 709670.4388 2099276.59 1667574.042 5116921.329 5242570.403 2966106.429 2859629.459 4100977.07 3934891.892 3389323.505 3572314.427 5795210.951 5077485.27 49582.24862 159946.1858 50028.68795 212118.4802 182989.4669 954190.1613 968343.4132 893193.591 931252.454 863049.9189
4-Hydroxynonenal 2278371.546 2110477.72 1891970.214 1784489.801 2100081.878 1697139.778 1731322.504 1517621.449 1476557.11 1275092.539 1440261.685 1539769.808 1617547.151 1512489.282 1261120.567 1304020.648 1310129.517 1322481.005 1425304.397 1186803.461 2210314.228 1495773.463 2137790.507 1598389.932 1933194.185 1831153.034 5887934.977 5274650.624 1674036.85 1479055.147 1108857.073 1114833.513 1192013.624 1128521.393 1520387.886 1191835.597 975418.7463 965705.4374 933786.208 628259.5533 2090829.72 2269076.498 1818188.298 2426425.491 2083113.541 3184756.559 2570576.806 3269039.955 4197993.894 4451634.593
2-Deoxyhexopyranose 5023821.831 4955214.195 5352961.343 5095894.526 5257081.428 5400097.52 5279715.088 4393890.638 5225930.467 4596516.734 3001367.855 2539294.915 2923370.628 2741678.28 2636423.423 2327803.622 2981622.322 2615434.413 2954655.464 2820671.869 5262253.354 1788534.054 5274037.684 4526821.49 5599699.608 5005261.963 5317154.891 5157287.275 5274462.393 4062481.551 2499306.637 2210202.881 2853473.499 2557557.355 2738729.486 2451694.028 2491344.579 2065840.078 2437445.516 2041428.199 657124.5533 594898.4514 721366.2447 710328.2616 781401.4296 2416562.746 2422613.519 2480059.264 2503107.992 2458529.973
Phthaldialdehyde 4534195.421 4426576.871 4343178.547 4373052.327 5248689.709 5721415.689 5345053.275 3856564.562 3731157.654 4136787.889 4502646.694 4093632.728 3676773.246 3094110.319 3206521.994 3365968.053 4246425.089 4995536.892 3762261.793 3620179.992 3090135.829 3285564.191 5555251.726 4493369.186 4352293.946 4613465.99 3813246.98 4705975.346 4510900.654 3942315.239 2990631.09 2082573.583 2594439.618 3530690.497 2607543.769 2847379.119 2663438.136 2359872.908 2073753.909 2007919.923 1829471.27 1843304.364 1982916.868 2310419.987 2559985.71 2208949.721 2288611.329 2855700.323 2350093.587 2650351.806
3,3'-(2,2'-Dihydroxy-4,4'-biphenyldiyl)bis(2-aminopropanoic acid) (non-preferred name) 300658.0797 426874.3157 941012.3027 522325.9305 390887.2357 137275.5193 418379.666 290643.0518 513853.5977 610212.9036 200177.3214 578099.4034 495797.1094 723047.4373 874267.1336 337911.135 1187797.907 874315.0166 1718169.718 1525729.349 333410.8481 252912.5068 769195.7885 625797.8971 1013417.942 1127187.192 307478.8291 158531.4815 623248.021 833081.5898 3843908.363 3503792.721 5337106.798 5223465.595 4412505.974 3352851.342 7233726.607 5520224.052 3633600.943 2653656.016 22906.9583 17239.15237 31635.68629 18115.44225 19593.81117 850831.8911 845797.9508 964281.2004 1039462.632 897293.5422
Naringenin 140614.1489 142959.1471 419923.2129 355375.4836 2590828.287 2279214.61 165289.4259 119763.4539 158588.0137 226561.7004 5485945.356 5124285.256 699279.8318 533123.9225 128119.2099 122233.4674 114919.861 150076.2647 608498.5409 700134.0129 299381.1181 147092.0622 126234.898 100120.6355 359434.7548 327972.3294 1133548.863 1201932.879 171524.5666 141945.9684 1045194.038 366251.9239 452815.8989 224798.0433 436449.4763 440116.1291 310476.4756 273398.4631 356994.9598 352248.8718 38952.78594 38681.74277 45829.11224 36704.3085 37931.83087 273143.4743 273464.9066 240102.8174 231252.9253 245092.6784
Quinaprilat 838151.3516 679599.5361 1306426.84 1173911.176 268496.154 475599.5757 690768.9287 616738.5481 937890.6787 770285.7848 363837.0429 354669.7064 864407.9785 862502.9514 989610.4798 721222.0035 506699.5341 382068.2543 608800.832 553401.256 953506.9535 693034.4221 581103.8209 484536.6374 1352619.72 1257602.677 460161.5485 337085.9267 424774.5656 228001.8333 2676126.918 2844351.407 373592.0969 315201.3599 2223170.071 2176496.433 2032492.06 1828418.601 6459002.497 5169998.181 30317.39609 30250.74459 38959.05037 30323.36963 29760.15959 495731.8841 533224.2148 486867.1128 441199.911 427079.1383
3-[(3aS,8R,8aR)-8-hydroxy-6,8-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,8aH-cyclohepta[b]furan-7-yl]propanoic acid 135734.8603 282081.7501 684970.1949 562421.444 286047.3482 394418.3193 700071.7029 879707.207 210206.0805 1217375.645 827103.8311 148055.9719 792107.2726 1012798.48 710099.3093 770914.9029 734317.754 722194.7309 1200251.318 1441956.449 5083845.377 3180982.371 740501.682 332427.4151 557362.5733 4850480.275 627017.4607 687164.0539 457943.1491 1287068.435 1294757.028 1852412.383 1366013.976 1227352.026 1602478.381 1614929.671 1189022.212 1402929.069 11534813.71 9934722.858 216372.5094 118856.5964 264522.4632 47041.63572 182627.8659 710662.8752 687857.1329 663862.0718 717022.3875 594544.0613
lycopsamine 6227170.227 6027210.017 5385371.002 5611251.717 5096253.569 4355209.903 4353311.504 4120143.416 4684332.731 3530456.381 851875.3088 719198.1592 702741.8498 578811.5591 338848.8817 280698.9583 656448.4666 575636.2724 405876.7496 333009.8868 5306536.322 4467879.15 6045284.965 4316899.908 5538677.291 5222978.708 3762237.775 4079284.961 5595291.294 4585622.572 1509786.702 1176797.763 1514685.688 1229572.486 1229540.851 1173005.077 1201413.271 1165007.094 1123461.82 779758.5636 26248.35496 79395.89598 29944.11122 92588.4749 28190.71428 649851.8407 584249.0327 607843.219 651260.3214 732291.6091
Ritodrine 2146364.064 1584915.921 577831.7318 726793.89 2243912.257 1569926.682 3405204.039 1383434.472 1934904.25 1519532.672 4994799.187 3554493.921 2008752.973 2341695.794 1357132.958 1252416.667 1367569.286 1341032.875 1403097.81 1183434.275 1754635.159 5291186.757 1968874.418 499174.2222 4123449.319 3444244.873 821437.0489 1024249.499 2459864.73 833046.9536 3824146.446 4012082.929 2772582.164 4005237.13 3549723.368 3735814.872 3637957.594 3381968.418 3458789.22 7303904.354 219235.7299 121515.8918 304342.0173 28387.93901 34819.96395 1100360.272 1624964.033 831643.3102 823815.0259 1097815.125
1-acetyl-3-(2-furylmethylene)tetrahydropyrazine-2,5-dione 87565.21173 102445.2521 246105.7905 267193.2339 87376.80593 99511.32952 68240.80054 90761.23155 67866.81685 57483.55512 269734.7921 291528.8512 184463.377 53892.4916 299521.8784 255589.1839 144698.6265 130182.8465 172053.2964 124586.3784 88873.07559 71514.48852 71808.58031 1275266.895 274477.6747 290965.0949 83687.43286 82441.72339 401729.5828 364626.7331 5677042.822 5133185.168 1568715.388 1551869.016 2338337.962 2184903.077 1840608.216 1711299.02 5298089.124 4796556.525 43786.08521 59795.6016 41999.99998 50198.92231 42305.49076 320565.2752 342025.4394 306847.5811 340252.7873 309917.8719
(7E,13Z)-3-Benzyl-6,12,15-trihydroxy-4,5,10,12-tetramethyl-2,3,3a,6,6a,9,10,11,12,15-decahydro-1H-cycloundeca[d]isoindol-1-one 71699.31194 75610.55722 71642.11906 105400.2205 556323.1516 346860.5026 95549.14531 80349.96543 119209.678 85148.52319 72210.36771 71653.26753 108309.964 69635.58612 72449.19445 88392.94054 272174.7113 135460.4235 80480.5518 75332.52998 137722.0804 130668.94 72003.11082 74411.3003 110118.0256 105481.0022 164513.5533 164962.176 80843.8957 77759.71982 163058.9171 78780.57407 73279.80271 72804.93784 109928.5091 84233.6911 226144.7063 91709.76051 412519.2935 274579.6007 73513.05088 74321.96086 103078.9361 79963.44079 78381.76642 4938132.405 4884459.471 4927697.973 4705503.197 5056704.192
C8-HSL 1716892.349 1485245.303 843616.8292 775994.968 658461.0717 444166.3154 888040.717 677279.1389 696196.9974 623909.8126 1068048.714 1058435.799 442455.3857 810795.9976 388197.1289 404503.1615 930005.1683 820983.2165 757607.3832 658785.7214 789217.421 621589.3379 1004560.698 917117.2199 750221.9894 754744.684 970215.1451 1070311.469 758702.852 828275.5248 1528598.118 1273928.151 3256932.559 2953493.319 1105899.848 1374875.582 5816950.945 5399628.069 1497175.298 1512858.685 29315.11296 55242.50108 54622.76726 45785.93747 64856.52977 553661.9231 556762.247 599840.0434 527737.0171 593415.0008
Nitrendipine 1244768.444 963926.6358 2021593.018 1835349.219 1061677.165 858301.5293 1884297.222 1605204.877 2084623.828 1884039.117 1256599.117 1181259.996 2107687.333 1907447.108 1483768.931 1277433.514 2168407.654 2099820.293 1546370.107 1575077.57 2050401.475 1680014.556 1398807.356 1122418.232 2040607.767 1777354.854 1106131.926 1049980.927 1855848.532 1827196.835 5412653.708 5110152.438 5015098.429 6008825.428 3738492.48 3777188.252 6371137.869 3876240.879 2610681.119 2708877.312 30684.6277 28520.76373 37629.61616 26966.77976 28800.875 1559672.167 1461282.335 1527393.134 1542013.629 1703794.923
5-methylthio-2-oxopentanoic acid 1419360.376 1172816.048 1827603.576 1447008.465 2169887.755 2001008.796 1696553.52 1670396.441 2188808.003 1804587.416 1368360.129 1127438.377 1790562.646 1695589.007 1572976.125 1450275.409 2309205.812 2353246.704 1319155.264 1356619.762 1991023.272 1647354.857 1845782.01 1740940.699 1678386.36 1823860.79 2140335.649 2104265.289 2044490.189 1633651.251 5632228.295 5043124.961 5237658.063 4863261.882 3997328.792 4109824.955 2864448.015 2986162.48 2486602.815 2994032.168 30962.10152 30406.31187 37915.2812 30118.13433 29772.50251 1353880.655 1365449.166 1532933.38 1266581.414 1505462.187
Carbofuran 1022503.929 893261.7343 1029757.442 901406.7427 1006928.001 846173.2965 1321405.173 1294259.46 2108684.052 2146051.563 846392.9053 834988.5049 851388.4672 771141.7458 1181929.226 1214761.436 901929.4652 890599.6628 973293.5093 890552.0817 1260724.285 1094649.737 1350733.888 1151094.144 2376815.262 2479435.649 1054641.982 1059515.549 1277403.216 1020403.373 3212237.449 3418904.708 3889755.97 3802085.826 4681699.523 5435831.433 6137710.571 5729687.245 5138011.151 5252916.281 27422.8051 27207.24293 33745.2571 34667.78756 26455.03102 962016.3508 961448.1923 978851.2529 1074916.334 967832.8867
2-Amino-4-{6-[(3-methyl-2-buten-1-yl)amino]-3H-purin-3-yl}butanoic acid 1388427.102 1624182.497 1601724.791 1046537.905 1868056.926 2933602.514 2333616.548 2808372.009 1655980.512 1360136.362 6513235.977 6497934.413 2008661.728 2248740.372 973116.1844 808786.5818 5281711.276 4576185.871 2239617.794 2226977.037 1591447.397 1176581.652 545114.7235 623748.3807 3916566.302 3147401.844 1168573.94 1073665.037 751949.8554 600383.0968 2838467.158 982174.3982 878222.0674 871787.0778 626341.0749 1819224.947 1294682.413 453446.186 2095668.707 2528216.945 71843.0183 97892.60427 95259.49841 107744.1815 79362.65655 560888.1951 541765.4507 451076.7605 853421.3254 524848.0478
N-Sulfanilyl-3,4-xylamide 65685.2625 64425.70313 2196647.021 2169044.459 73281.61616 68226.42301 490297.7757 406659.9352 1041285.354 893519.8402 74250.41399 72344.58464 282172.9178 227650.3582 1821144.915 1605621.017 93521.25002 89505.17164 865254.212 727670.9685 868042.3456 660186.7867 59784.8344 58956.68919 92532.73044 81403.22785 61905.32928 63520.86988 4642769.609 3803737.29 5590654.854 5259787.556 62003.96314 58837.80667 76611.81756 84296.29556 111849.8967 71195.2096 89803.13853 90005.56542 46155.30552 62738.07129 53365.233 56549.36191 52102.91694 315326.9394 286436.0188 277304.8338 301685.0128 334679.9738
Troxipide 491156.4723 384227.0636 930586.489 810117.0483 662961.8528 426164.6233 796932.4189 1143813.298 861106.7793 914158.1075 855807.6019 477620.0666 1039924.139 737148.8717 445943.4702 367977.8094 712175.108 751163.4449 492640.4204 660152.9899 1995593.338 1797341.981 546255.5435 523651.1981 1678795.958 1264474.614 639924.9388 558610.587 1011791.465 1074191.199 5181368.177 5472897.262 2473867.142 2306491.904 6122835.801 3417150.556 3649507.166 3764927.768 4403353.864 4525144.502 30926.057 27261.43463 41518.81577 27302.46786 28941.55147 542687.639 576989.7627 562066.5466 507558.6433 505498.2971
Catramilast 2493092.42 3149635.757 874648.3096 793225.3197 1924596.621 2023793.453 1935673.846 2181563.693 1170776.284 995707.6055 8506282.493 8037564.882 2382952.901 2225358.389 377215.2776 428087.1487 5092286.84 4263820.287 1499553.496 1478403.368 2216229.729 2189992.051 4200496.801 2428124.589 3946548.877 4294226.834 1276835.408 1328976.486 606725.8914 578156.9221 1394979.384 775902.2631 557862.5741 599902.2315 632529.5792 563587.7294 502002.9799 479855.5303 645427.4658 1121344.943 25137.61398 173630.3377 24006.77776 38704.82413 91034.88989 457729.6021 452938.523 417579.8075 517502.5085 442731.1806
Cunaniol 457815.0936 435143.1424 1516416.644 1060708.031 790374.4763 488945.9687 1347977.859 1237684.796 729809.8779 1073002.239 1152659.397 829081.3381 2530320.456 2514327.565 787029.3023 917135.8365 648978.7531 500213.4658 879284.2144 1020970.956 2715021.017 2569235.1 369633.2313 493831.5527 1741030.559 2082764.779 644006.1219 405611.5237 2343082.194 2061559.333 3709444.252 4240603.733 2494384.22 2386133.428 6143352.336 5186350.626 460004.7905 739406.6904 931803.6447 1482125.12 35764.72093 36213.79019 44008.67947 32747.70288 32866.3783 826758.9583 794148.9072 886419.2213 865725.2908 931382.2048
fMet 2035049.067 2651861.169 4253069.462 3759849.8 5167790.204 4923032.68 3758228.933 3136927.869 2312578.324 4033821.319 2272316.934 2181527.345 4791465.373 3730541.045 1854957.63 2076327.622 2547179.96 2181849.041 3892156.985 3171524.117 4253600.12 2792067.916 3295752.74 3624784.91 3594043.64 5183547.694 3227310.528 3272958.479 3799824.313 3600952.992 3691308.247 2784503.401 2875345.965 2432783.598 443572.7343 4948847.901 2374348.064 2076914.788 596062.0174 5258086.139 26955.18715 23481.33748 35550.97333 34402.86304 26909.16489 2336974.097 2373791.044 2608407.031 2572167.563 2476385.454
Leu-pro 3342846.593 2490907.225 4038482.298 3660826.767 2587005.487 2036045.04 2641711.487 2066631.114 2891087.334 2336313.614 2082531.454 3194873.835 3802321.466 3110691.925 3600891.498 2367676.307 2611527.78 2213145.859 2544668.119 1893648.772 4970684.097 3304822.773 3114389.234 3058138.87 3399879.028 4513292.488 2101418.153 2007913.855 3820613.311 2783099.716 5347188.35 5177135.848 4205068.131 3940101.441 3802874.665 4815434.93 2805116.506 3434063.359 3537772.84 3583437.273 55656.43668 51525.58035 30615.69913 39052.36151 45961.19804 3029244.05 3094698.428 2346093.641 1963148.869 1560362.373
N-[(3-Hydroxy-4,7,7-trimethylbicyclo[2.2.1]hept-2-yl)carbamoyl]-4-methylbenzenesulfonamide 437847.1518 276826.8414 1484979.096 1460200.677 1494052.969 1393050.363 1425751.754 1261514.065 1341570.248 1389506.568 326122.1211 559058.4224 950166.4865 1071771.378 1300869.93 1130633.175 336003.0033 293724.3143 989526.5176 839645.0615 1670714.751 1134947.625 865524.4669 723496.5865 1576838.373 1623115.227 1225209.402 1126062.051 930073.9261 669309.2488 3213865.459 2645181.366 2814805.651 2697227.665 4901741.783 5366056.837 1828570.04 2036207.753 3176861.988 3716991.48 29957.87471 35791.01886 32858.245 41976.59384 31330.77053 504556.3652 574017.7102 573728.4616 582346.3544 435415.8804
5-Geranyloxy-8-methoxy-psoralen 5144942.242 4306549.759 5131387.304 4940231.522 5577784.801 4665985.43 4675007.902 4294645.093 4877522.288 4098055.234 2368282.511 2173571.355 2752317.081 2429563.317 2273591.313 2240685.924 2448379.558 2322618.64 2332347.437 2096835.745 5124880.247 4218282.184 4860822.203 4042405.128 4983181.836 4980331.794 4667300.434 4251754.38 4331460.824 3506303.927 2409767.409 2262451.924 2549740.749 2384413.096 2356556.302 2198767.604 2250333.325 1932865.099 2137638.844 2015235.014 591604.0889 525506.6654 661872.6435 583515.4081 624788.5052 1842422.694 1924032.953 2090366.986 1976279.538 1926519.994
Lagochilin 2148661.713 1777468.141 174225.417 96151.06656 143099.3531 116191.556 5267647.301 4620278.578 4332112.131 3994039.432 118012.5834 69378.75965 2964203.481 2458690.745 61782.08067 115710.2924 849935.1529 560734.0455 2938973.64 2547536.836 4919907.158 3938787.46 5357031.407 4287869.718 3183588.865 3192483.982 63121.14046 72070.95763 116151.1694 76655.23836 387757.4022 334193.5951 169243.8436 101115.9704 4792960.583 4336306.013 4975285.217 4294805.603 3270935.302 3049734.162 56975.83027 63777.32038 61636.10478 62284.04227 58771.07768 727974.8176 725221.8595 752887.2336 689603.7482 758817.1415
Obliquine 1106646.595 1018274.294 509703.5918 470678.4495 5178241.776 4133893.602 2596127.574 2517367.572 395987.5808 431988.2011 4404934.406 3734582.855 1778725.269 1722802.244 325204.8699 295624.666 573918.4219 333266.8403 513444.9749 472995.551 2650590.115 1985227.493 851237.9224 822347.6402 943197.2528 497650.4625 772350.1721 712818.4807 413815.3473 382246.7 653843.1501 658507.2356 1143850.419 759881.6792 5318499.236 1054810.921 1707059.55 1372712.205 4855295.113 1152583.288 1082339.096 1051606.018 1242374.918 948386.881 1027183.18 542240.5558 429816.3834 451445.0309 741787.7582 584268.3936
4-Oxocyclohexanecarboxylic acid 1505843.722 1769949.645 5406029.924 4950036.168 918696.6921 861779.8481 312046.5578 263799.0282 1550990.357 1443670.414 805109.0836 864660.5794 402157.905 324950.4449 5396996.563 5515018.643 541233.168 667465.2302 2270905.306 2401470.072 368815.46 428238.6242 1055377.831 889694.0936 517755.9968 548137.9106 900365.1843 974172.511 4772882.189 4025294.024 2160524.43 2165562.726 491227.555 1397979.457 861758.2281 1116458.667 914062.6881 891956.544 1006342.832 994809.2482 543647.9296 29731.04603 632695.0696 514265.1324 504384.2262 687397.7504 666187.0273 767474.9537 813014.3725 805460.6737
(1S,2R,5S)-2-Isopropyl-5-methylcyclohexyl 3-oxobutanoate 536878.917 499575.1038 672228.8654 602978.302 528091.6647 473935.6741 610390.1826 525443.1354 363263.9874 255025.3537 491191.2248 250698.1062 319924.9047 300103.6521 305461.1636 231402.7506 229591.1342 255716.2545 223391.9094 542029.2326 680616.1089 548183.1143 475983.0235 562939.7526 600100.2719 585038.3764 1171459.785 1405992.683 629418.5426 586871.6059 4349776.504 5455281.368 1425238.751 1278030.596 1183300.826 1263048.783 470520.1637 1030498.066 1024639.155 891237.3968 94017.35088 47338.06891 102255.6198 129754.5954 136872.5502 168207.644 155603.6478 125215.2565 163665.4937 195312.1391
MFCD27967839 262445.4482 1345926.889 567181.8398 445001.706 1134559.236 1071437.344 2337907.281 2021235.665 3658208.477 3046663.17 2600657.878 2105004.699 1674218.986 1496668.138 707089.2298 289349.6768 2237790.837 2122574.016 3823432.36 3067711.505 2124266.7 1394167.841 2041416.102 1300858.543 4581320.166 5002047.937 172194.1456 235117.476 287713.5033 255025.5397 562878.6871 511331.331 766453.9671 1206257.577 1548117.117 739739.7849 819162.2952 764931.0506 922276.3347 1944879.308 49904.61966 34269.11827 70520.69087 37418.97402 43531.18977 344097.6071 242718.1764 366694.0225 367096.0551 339512.558
1-(1H-Indol-3-yl)-1,2-ethanediol 1886094.778 1850222.548 2918183.492 3076915.556 2595150.409 2303520.914 845797.0216 730035.7558 2594966.989 2439412.533 376181.3578 477598.7203 330309.7649 370139.0982 1224489.019 1025350.86 3392476.682 2983140.137 1048321.479 955486.8476 497824.4517 529436.8885 3286825.69 3049152.197 2779139.347 2843701.335 645842.7336 542356.7204 1297735.752 1198738.597 5359104.123 5078627.242 5169663.006 4981266.685 3867418.221 3796422.454 1813935.925 1463175.755 5494203.714 5836918.365 29148.13141 78063.06823 108780.2473 27668.42072 27822.28474 1266361.473 1258785.843 1328399.65 1306129.783 1333816.644
TCMDC-132036 3559817.454 3240363.089 1711665.946 1644624.933 988182.9228 1001661.026 319812.8486 446546.6261 1149458.037 1064494.877 77632.84956 78706.05553 182051.8701 195849.0542 151061.0364 187233.065 94270.48513 143969.5654 132167.2223 109767.2664 4259302.687 3831075.561 2534403.637 2201386.158 2804864.266 2399835.122 2231734.406 2236289.043 351339.9093 476175.5714 1268772.389 1336850.749 598151.3912 391634.8717 1615282.382 1176271.576 889156.9296 254723.1401 1236552.588 1381635.824 84217.21227 45732.14419 62815.00466 53207.79531 43531.65211 137817.3725 148850.0844 73103.45144 79561.04225 117893.7482
N-(2,3,4-Trimethoxybenzoyl)glycine 114669.3242 100900.6398 504423.0378 460034.289 562187.4258 551063.3598 147057.2782 257195.325 154384.3062 158805.7082 304856.828 1115143.566 318238.7085 358396.6347 218679.3927 85278.51131 335780.7115 392066.923 309320.2192 505883.5654 201885.6886 134861.4117 199278.2487 174736.4559 1102305.637 3348765.849 370235.7543 330040.6289 470402.4128 668643.0106 642744.1921 5486984.432 341774.7476 364111.8043 5068324.172 4867840.876 385841.0775 353382.9054 4152211.186 2741474.978 26107.80215 26859.18728 31381.30215 25572.04825 25068.21792 175267.7764 95343.63194 214465.4819 208653.1818 175905.4965
delta-Nonalactone 2712100.897 2681060.392 2285672.636 2135712.266 3562637.509 3154982.441 3920617.317 3370712.568 4932238.621 4875212.805 2034416.23 1905086.837 2370701.866 2446088.107 1743437.492 1707715.37 2630757.002 2457969.941 4821988.913 4471328.884 2465359.291 2041944.867 3819592.895 2577506.648 2839779.049 2421164.374 3012904.947 2910646.187 2572783.651 2228909.971 3121086.338 2734887.395 2571338.687 2203170.581 4955005.751 4181653.905 3642348.854 3105492.236 6404058.249 4267788.588 1018208.401 849885.3641 842152.2928 781031.8643 901427.2323 1447858.856 1192019.568 1235200.707 1497446.673 1688911.381
MFCD00048696 344412.4248 1234793.922 538333.498 687832.5831 412556.8754 430084.9056 127065.8149 422905.2266 574351.0265 608330.3926 1209225.217 306541.0492 414717.9723 427618.0383 392508.4117 347076.4194 575319.1147 532059.5791 439870.1823 1217326.306 527720.9808 455217.8386 1912433.251 138085.8411 784201.9627 840719.121 216464.9596 361659.8093 1297086.477 993331.108 4453667.809 5194544.717 501444.767 447847.5941 3744031.704 3165681.424 685277.8453 177714.6274 315924.4483 482596.4006 205441.0148 169840.8524 209175.2843 174700.6818 191332.074 386511.9005 377582.046 350569.248 277548.3202 390656.0104
4-Methylcarbostyril 884169.1369 957973.0532 1208158.78 1162038.051 1119339.588 1174118.277 1247113.73 1154562.814 1381356.121 1442195.293 1357450.814 1111726.256 1499454.23 1095593.287 1175965.102 1154267.351 1214722.993 1054609.745 1664559.032 1361866.154 931389.9948 957073.3142 861553.3501 715043.8156 1384899.876 1331685.231 892597.3109 883215.061 1697455.19 1911707.601 5405444.232 4348680.786 4623779.247 4132712.401 4979719.905 4986187.451 4572442.685 4242942.379 4462799.213 4137030.876 246598.655 220522.9055 293027.2414 244983.9221 247742.3578 746407.8379 709686.1247 651468.008 918516.8479 724839.225
3618 1812684.771 1421751.541 1232872.606 1222424.003 4336078.861 4035471.562 2043160.268 1852577.466 1579776.817 1254015.977 5037103.843 4637427.249 2391779.026 2187902.77 650794.1413 582823.7207 3995890.638 2092252.118 1485707.734 1354506.187 1658455.534 1227809.308 1074731.288 890906.7155 3433010.726 3307544.815 1331370.555 1355470.043 809548.0853 730958.2485 1424090.366 1286090.784 913419.7098 963595.1146 3659950.989 3256790.09 1683464.951 1602311.317 3676523.447 3470991.144 181678.4473 188467.0721 55457.45235 218520.2424 202338.6216 671738.0149 672127.6425 806683.8703 797381.3932 785426.5417
4-oxo-5-phenylpentanoic acid 3349556.235 1919843.429 3150398.18 2731891.174 2866972.603 2693621.477 2977348.275 2429786.426 2244902.527 2188720.225 1946933.433 1828913.777 2005924.168 1787956.279 5153565.77 3371924.781 2449643.174 2344964.148 2625287.788 2839782.976 1736384.113 1605144.169 2114147.262 1899231.816 1396383.377 1558470.341 2282756.837 2413522.02 2908482.909 2074027.203 3193437.738 3116552.045 5390779.718 4594519.945 4045417.032 3413889.944 4716090.921 3932569.966 4992507.491 4620482.144 187155.8581 213484.137 45411.15437 224370.4116 233277.2869 1167089.321 1138387.809 1345494.361 1118102.201 1379357.056
Teneligliptin 121337.3495 219356.4481 830058.2671 902050.6279 149521.7512 147211.9156 188877.598 175691.0117 201177.0545 297038.8965 723172.1855 520616.1388 176285.7925 342828.6586 443864.4176 392497.4161 332537.9695 265821.9269 586960.5964 382900.6615 165772.4572 192644.8587 109191.872 190426.6306 150202.3427 234178.8693 138074.3687 125447.1892 1103384.648 1104118.299 4601284.518 4670025.51 3393655.337 2403407.956 3570341.355 3985637.542 6402240.059 5536753.811 5675067.26 6058640.38 39547.68761 28462.94821 54476.55647 30665.39216 35156.69119 511977.0609 551648.3934 493005.3596 509013.5612 436330.8231
senkyunolide B 1579098.498 1747556.758 1645097.236 1554769.357 2227556.851 1901007.907 1762291.676 1677491.724 2253161.188 2090553.123 1751007.204 1509658.019 1398110.488 1178576.765 2469134.363 1991203.672 2131057.804 2329440.596 2794069.15 2336578.159 1204952.552 1017161.253 1548127.273 1365797.661 1299264.74 1691006.65 1475718.817 1714945.095 1217941.409 1009614.866 5037408.199 3938547.656 3725455.875 3270704.001 4927040.482 3907053.834 3806269.963 3155385.624 5364995.124 4762904.219 42383.1526 75725.11947 71932.70036 41909.77814 61743.01425 1016264.457 1084562.548 1326020.015 1198884.727 1137470.564
4-Methyl-2-[(1Z)-3-methyl-1,3-butadien-1-yl]tetrahydrofuran 1851477.713 1395224.362 2292383.686 2649897.988 2134971.474 2135282.107 1970957.403 1535011.818 1954771.582 1670293.514 2181779.365 2371044.642 1893301.151 1481919.854 1695491.219 1489553.441 2398779.401 2104383.451 1387666.54 1391571.198 2255496.632 1649659.297 1901510.866 1571108.73 3648386.425 3260384.604 3543822.038 3812300.577 2046127.108 2027368.95 5001830.355 4947335.248 2828164.058 2925594.421 4128010.993 3283891.503 4541831.202 3877681.754 4851813.119 3144326.808 1086077.376 1194195.621 1045375.217 1235652.947 1101434.656 2083164.05 1998911.722 1960835.272 1910892.358 2117532.789
folinic acid 290559.0001 236195.8521 325763.2418 296075.1715 216128.5606 184568.6319 227984.4161 399514.9376 208404.2004 199611.4541 243803.2605 220663.2491 245607.4979 225510.2552 292184.7463 295843.9486 221084.9403 245188.2129 2767959.018 2622648.757 4328547.372 4049881.879 279482.6367 301772.4909 349847.7286 408099.7387 166046.1152 159719.3535 347878.5846 462466.5194 1281266.568 795063.3516 405051.3927 4973298.487 585506.5422 583510.8686 528152.5811 445783.7591 576813.3417 603829.2255 24826.5957 34730.61803 28483.09751 29730.05123 27463.6438 657020.5371 654786.1237 686901.4088 676805.7343 700879.8282
(1E)-1-(3-Oxo-6,7-dihydro-2-benzofuran-1(3H)-ylidene)-2-butanyl (2E)-2-methyl-2-butenoate 400733.7627 422287.0792 184257.1127 686300.0901 263753.2864 236389.7683 231435.3791 216740.295 396471.1461 215593.375 281003.7794 231139.6911 327859.4204 229230.4064 313829.2858 375475.5941 4545150.951 4502473.388 389388.0674 569684.6825 180610.5585 168622.4582 460198.1801 152553.6207 330627.7423 338607.6576 218352.2036 254208.8264 421712.7008 181222.2842 1216075.261 871565.6205 596187.4397 849389.4841 967166.1878 1333354.614 700921.859 1060951.132 855669.7566 962103.1275 29637.36215 26924.83082 51023.98902 26889.54283 26421.00935 148702.3741 276094.769 165718.1013 272905.5797 228219.5156
Prenisteine 340544.7578 393983.1785 3085375.153 3016533.911 1975609.339 1668585.87 1331969.73 1462223.85 3247444.946 2384356.046 1515553.911 1766813.636 1309504.743 1214278.623 3685674.717 3439628.709 530777.3574 298283.1617 1405397.931 1322518.627 1560694.064 1275326.286 506567.9011 328577.2946 2633128.901 2408426.07 1631675.203 1779878.296 3253097.006 2681210.585 3698113.567 3461280.885 3120850.563 2597935.663 5304404.195 4893105.903 1397212.73 868245.3099 4843523.416 4538427.282 51708.53907 127930.2215 54828.19394 80725.94905 63939.82805 1086802.958 1050961.936 998072.7624 1121002.113 1068829.559
Formylanthranilic acid 1743161.211 1992161.137 2413504.933 2121063.967 2201804.727 1856764.66 2215804.14 1539976.711 2294255.942 2734075.875 2078717.423 2279522.252 2190334.559 2002817.326 1964362.422 2357244.621 1885916.192 1887261.551 1885070.048 2118056.789 1920117.433 1730483.651 2145351.744 1995742.598 1749682.671 2568167.022 1657961.155 1722155.265 3310217.957 2763735.657 4599880.565 5054975.476 3109517.802 3052910.872 4737750.234 4722298.03 4477228.124 3416752.899 3237981.681 2765760.906 238547.498 85628.64027 273882.3841 112553.6299 184659.7091 1961106.102 1800981.843 2052301.718 2307868.198 2348883.939
Pelubiprofen 819051.5799 742604.4171 704210.0427 529337.4315 1244184.145 1243495.699 967564.3905 684363.2179 3010937.144 2811188.709 668130.2503 635259.792 602769.3863 453807.8651 1446903.663 1415196.354 765331.1908 1002566.494 2294606.492 2256184.792 302382.6227 320935.7232 1182763.045 737964.8267 1000557.863 1030079.407 4370723.163 4412090.956 883187.4926 902530.2705 1722583.547 4205354.966 5445700.784 4662103.496 1716493.679 1670568.669 2414818.136 1921373.883 2773862.834 3515351.747 66622.50584 56359.10146 56683.20384 84128.16669 61284.74041 596371.0317 559698.7546 561099.246 516916.5707 644524.9956
10-formyldihydrofolic acid 1404675.579 1059114.171 4942389.952 4618111.761 686414.9812 680813.8428 2384417.116 2565601.728 5244411.232 4174470.087 756510.9239 654840.3799 2224242.693 2089073.808 1444595.524 1313501.929 3218277.534 3041410.498 872209.4863 915307.6508 4699245.235 4186828.865 1613763.47 1569481.627 4209024.972 3501666.961 684432.7146 525894.7279 3655165.182 3280499.991 3788100.499 3038953.153 2208393.7 2012422.154 3240167.205 2932085.428 4224706.889 3762037.459 2835140.526 2370775.705 34723.9854 34487.79038 41155.53017 33099.8564 33011.5402 2032598.248 2062397.189 2181503.126 2362450.552 2099080.107
2-Propylfuran 2152316.95 822305.45 1475331.946 1090425.3 1219327.912 802972.6019 1230861.257 1820551.5 1886549.101 1624624.223 979093.0031 837210.6232 646766.4897 800572.4971 723180.0684 799514.6414 920042.0318 647486.2046 873394.8304 781115.1179 903788.6499 2385779.667 1095029.291 918145.5477 1636177.112 1555165.51 1451034.628 1339097.786 1603236.148 1329132.377 4420004.831 2543933.116 3683030.719 5042694.875 2475670.002 2725527.36 1941253.664 1681577.107 2877662.886 3324762.842 270620.4412 917103.5595 880763.1201 210875.1886 1023077.448 958228.6771 939038.4684 768444.4676 941777.4807 807933.4919
Epitestosterone 558959.2536 597168.0066 1157889.466 1115950.781 2394846.167 1941837.02 400977.515 161486.943 356511.5745 291689.1058 4840155.112 4510133.421 280041.9488 248080.3065 1292487.89 1210935.634 1838928.848 2209583.244 301230.9545 372338.3434 367516.1656 84074.55047 498097.1249 395237.6557 645242.1422 686099.9449 1356245.413 1168995.352 3369296.977 2636011.334 2004350.937 2117397.754 2524135.436 2389462.997 873597.5888 944675.0322 783668.9931 662929.7514 434085.8808 358669.0059 42666.46935 57631.59374 45603.11295 47344.38808 41367.46083 553908.9585 560550.3454 597693.3696 697200.2766 577509.3659
2-Monocaprin 1229794.656 1037188.077 925304.4357 765076.7754 640349.8757 543177.7202 739521.423 669281.6632 484030.3657 434489.6088 1007774.322 849442.9692 718316.3051 617896.1855 597283.7754 492674.4146 829935.4687 647266.6789 530071.992 532516.8857 893448.5897 691679.8414 766372.5312 699889.9423 818810.1571 841967.3698 4649194.43 4802213.017 438312.8059 348437.2573 860400.4169 792755.1181 722845.4227 657978.6606 669403.4126 565277.8569 796519.1328 727948.6393 820994.7575 781334.1641 79791.03455 235133.8736 82170.36269 213816.5464 100272.7209 190563.5027 227067.168 291697.609 342297.7078 268088.399
2,4-DIFURFURYLFURAN 1778054.119 1590943.907 3761287.813 3858379.666 1840838.951 1466298.639 1083819.949 854911.7625 2805003.796 2872737.52 1932876.722 1588303.765 1515930.182 1373118.638 2625448.915 2312788.165 1167909.276 908650.6977 2329762.46 2482304.439 1031898.315 993196.0302 1432684.265 1306783.406 2918078.31 2741369.447 1440043.675 1057411.49 5136698.976 4201801.199 4188425.886 4080773.454 2237161.218 1754630.524 1076292.942 938807.1255 244173.4967 350912.8306 3314678.83 3133280.518 30526.88014 28762.95655 38947.19917 29381.63147 28667.02746 726258.3378 673835.4489 601929.5241 717855.0399 711293.1561
Lactaroviolin 1673379.461 1517794.415 4254957.356 4163254.228 775354.3973 672533.0673 787384.0492 728581.0915 2301311.249 1842400.985 62680.33936 54686.89266 61411.15503 105932.0821 179736.6849 80788.69648 2577201.652 2155232.391 213401.909 61077.25885 1024055.519 911638.8402 2632326.441 2234763.255 2301866.231 2199308.098 334404.7198 359678.6946 2126393.93 1823431.922 4743981.612 4306517.969 3317618.028 3015899.191 3689936.394 3341526.792 274590.9428 965071.3403 178527.9965 205125.0518 54182.95133 55661.46225 57478.73797 53984.80524 53233.00668 619837.6107 649358.9947 648283.2889 615430.7726 594119.1815
Sorbaldehyde 1241444.808 1112828.315 3153617.72 2477928.887 4962235.557 4591118.408 3415731.42 2971755.31 740247.2146 513432.5881 2418674.256 2311391.903 4084131.231 3761907.014 3914692.395 3729219.949 1202609.019 1073943.08 435314.0085 362189.6851 2553254.576 2158104.033 536770.1579 557221.6464 992557.793 1031228.739 2163554.645 2129223.393 1324081.318 1173450.563 853058.5735 789070.8764 1255275.249 1021093.222 2014313.867 1917921.488 906562.7571 829927.2478 1421375.422 1350795.907 232250.8107 59598.4075 765816.9857 791787.7567 751101.5575 896813.7037 876119.6039 942797.3576 882170.6723 980710.5938
12-oxo-ETE 790738.2121 664594.7154 335439.5258 314006.3191 3114454.996 2425911.111 950747.4432 720316.6862 337924.5038 514487.8304 1091594.093 937476.3543 1637761.03 1413652.993 152597.7841 213638.1159 4745374.174 4214874.666 331411.7533 193459.8143 661588.7982 622071.151 137439.8314 242780.4317 1559021.101 1581105.794 433976.7754 332343.7516 357041.0035 129238.0059 297863.351 105332.808 163861.8798 112296.2232 257765.6104 277441.129 186903.6621 168932.4743 618325.268 177026.3654 88749.35004 76119.18376 142270.2735 76918.3551 130145.8526 505534.9986 460240.8321 438820.9822 735853.287 476894.8455
1-(2-Carboxyethyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid 383178.6981 353809.7412 348595.9716 359996.3378 393239.9484 293177.7262 346786.6021 305708.7656 328208.6288 301474.977 335133.2763 322341.7651 398478.838 355453.4007 349628.6534 315143.8027 367311.7582 354799.7203 390776.7476 336886.9932 325138.8104 404210.7148 385573.8998 323948.3539 327625.3033 326467.8738 310236.2169 321061.1595 393534.099 340692.1315 4593265.319 4462431.461 3066666.031 4186499.169 2297669.488 2380420.903 2285018.372 2516204.408 3198057.368 2638713.686 29325.97032 20994.38645 31387.23951 22536.82702 29400.27919 207101.0672 208811.9983 217781.629 411016.7814 411016.7814
(6Z,10Z)-4,8-Dihydroxy-6,10-dimethyl-3-methylene-3a,8,9,11a-tetrahydrocyclodeca[b]furan-2,5(3H,4H)-dione 183984.7329 122692.7895 455203.4458 320400.1544 218274.3888 197865.9886 147776.463 520330.2667 639072.9878 531309.4614 424283.8786 329193.3585 733682.2963 498207.2722 795484.4468 586644.916 171776.717 264219.6265 515455.0076 447165.7352 778337.6762 696903.5085 143151.7294 135488.3275 314743.9623 229020.0605 231126.777 223655.5195 254555.6868 327998.6314 4911889.714 4062162.541 2671263.391 2624676.247 1836819.621 1298667.828 846702.2314 680403.866 1859054.449 1167582.433 220190.5123 262683.6977 163866.9974 238778.1342 260497.697 349011.0904 315453.7137 364103.242 346669.9592 432897.6514
carisoprodol 452540.5629 430806.2903 900574.1788 921251.747 1685044.327 1342061.956 1399846.687 1359495.773 565817.7325 455931.8729 1327845.641 1176978.029 1408811.208 1348208.708 1875113.536 1445700.34 704995.9898 476272.6412 510921.0042 376125.8924 1284044.758 1017106.485 435023.705 413569.0282 793043.7472 865090.1761 243405.7114 218749.0562 651952.1248 478224.9645 1369417.432 1383896.405 1968485.665 1972248.808 4109961.795 4082974.732 1069923.385 961974.7702 2255200.367 2098886.578 44105.7368 104961.4188 40958.55786 65265.27837 63371.07588 163692.464 184269.6321 172115.7308 149247.9904 112227.6854
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 454248.2136 385180.6994 324314.7824 285814.9381 168254.349 129096.7006 330468.6755 371015.2329 177591.8758 81143.78587 166816.105 189572.2071 204107.9017 163541.8436 180986.8058 186524.7178 328769.0331 328510.8957 628181.9689 591355.0497 255690.0061 183555.632 347396.0092 231818.5285 177994.1826 141393.2178 108880.1811 146256.5351 441329.2789 350137.1481 4012194.569 2600705.704 841662.9467 802196.1201 5767685.747 4620233.267 518332.4866 397243.1233 978855.3709 806969.0207 50134.11194 44364.69379 61863.71454 43619.31244 50537.31396 299772.4967 290368.3675 340077.0953 330723.5168 336849.482
ELK 186569.7164 176052.013 224024.1208 208785.0824 172969.6723 169270.7702 187708.5566 881229.1669 182513.5432 183497.069 232276.515 231603.9417 208180.2916 212197.8035 211760.5947 194078.3465 172073.4096 160447.5388 171667.1603 151445.485 831136.8642 255303.5841 261518.3251 735149.6863 298441.8214 2573982.38 146432.9813 130905.186 188375.1996 176936.4022 731557.4126 600055.778 334296.1753 306970.0765 710134.9807 1069149.27 610696.0395 426903.9161 4678630.792 4635508.713 50972.30009 88223.46807 50964.19583 69994.96508 59037.47261 184414.3606 4273251.054 164787.6024 148965.9619 4273251.054
1872050 3014775.207 3075047.029 2670791.125 2269632.964 1746100.697 1371514.005 2621516.975 2012223.765 2610702.884 2289008.816 2006747.248 2079236.399 1983123.472 1804644.865 2224393.171 2031990.029 2429717.267 2423558.449 1383251.93 1527463.666 2444557.562 2250753.94 4724070.265 4129954.942 1823900.366 2040009.679 2024851.67 1960650.149 4135285.503 3618090.034 3308068.795 3723181.072 2200972.035 2411895.616 1538108.793 1658630.893 2114988.829 2066962.224 1989498.096 1796079.132 973214.2107 1062418.354 989341.5935 1023531.487 1033085.021 3079386.331 3136984.864 3325687.637 3209181.584 3212180.59
(2-Methyl-3-methylenebicyclo[2.2.1]hept-2-yl)acetaldehyde 498238.9616 461416.7744 1128098.221 1101798.791 2575697.254 2230856.424 1762199.893 1422723.235 948049.5723 883249.8223 916541.3672 911002.6948 1654729.544 1583265.362 1623282.743 1396896.369 683573.156 538539.5016 810630.5381 841033.352 1081593.098 843156.4123 614285.7531 505399.3158 785173.3331 871924.6376 496932.9081 507054.6861 768413.4709 670517.7902 1374160.444 1322317.586 2264802.669 2073840.26 5203820.029 5134749.992 1609248.558 1061520.726 3116391.916 2653734.829 235399.3139 184542.1225 238928.4228 191966.4569 193777.7081 202960.022 188403.379 135223.6649 181841.9253 173729.6452
NP-020632 92673.56655 60270.56326 189743.5726 247294.1313 122057.7412 106976.7204 92946.12851 94259.90835 132272.9597 89722.21469 179224.7934 125187.9309 93913.31345 62157.37138 60748.65621 79807.42776 259473.5611 225336.675 77953.73177 83903.75995 125483.6612 61587.27234 118974.3561 126724.3995 227928.4789 258383.7412 68050.02066 114038.1291 198518.5084 292245.6145 4414850.459 4183921.429 1483072.322 1438602.088 790603.4846 616850.1391 108949.3928 88801.28413 734232.2291 717602.2409 55852.90338 54928.15479 64993.19032 58497.39591 56320.41042 219749.3923 198660.9487 155706.615 230742.6052 199757.5928
(E)-6-(methylsulfanyl)hexanal oxime 992702.5515 808571.0573 254905.4221 799595.7118 4292731.819 4699881.334 261571.8687 156321.0191 195141.567 631088.8708 118625.1736 141122.0924 195867.6669 133619.1452 101239.4982 232861.3785 222739.3067 333825.2192 213561.6021 272313.0285 885783.3436 705419.1386 923270.7053 721445.2626 725082.7522 699265.086 257992.3484 287344.0173 886706.5515 886427.017 573710.9597 430259.5705 487265.9444 372954.9638 559847.4007 660022.6769 374982.2061 415125.4357 1628773.164 498640.3348 154993.7945 181729.0726 152409.4896 161032.717 158060.057 284889.389 254998.1205 344373.5553 529810.2758 364276.6239
DSF 1967850.833 1935639.347 2106250.234 2015578.29 1697387.315 1301386.706 1637808.37 1322653.49 1347101.935 1144640.932 1514566.438 1256418.212 1286374.325 1362288.255 1242604.027 1188178.238 1346838.903 1095079.541 1469603.007 1204924.059 1517746.652 1356669.94 1717104.099 1515379.902 1770929.931 2041070.106 4651406.266 3589938.557 1911698.047 1533769.237 1240062.955 1225102.525 1485928.823 1152534.91 1035015.531 1243418.467 1108758.058 977746.0603 1226260.832 1079732.236 1470337.486 1942229.441 1615786.062 1917820.043 1926368.323 2327388.728 2414570.222 2110080.301 2663672.885 1937106.722
(2,7-Dimethyloctahydro-1H-cyclopenta[c]pyridin-4-yl)methanol 644519.2491 493867.2065 557331.4822 453154.4178 186220.2409 232804.3366 295987.816 305626.9367 203474.9578 147246.2221 184421.4454 223458.1836 210390.8008 168595.9722 181605.7851 140140.9111 185774.8166 246579.1812 143334.138 164434.763 593812.8417 492923.3402 216275.8146 144436.9087 431867.822 441047.5501 4316037.884 4410692.17 179849.9464 159900.7773 697622.0505 584796.2517 360931.4276 332594.1711 600450.6586 529425.723 513642.0728 477463.6965 670959.1114 632694.1522 50317.09589 96027.22378 49908.11249 71242.62232 75794.20042 185116.8353 169152.6863 99971.25896 101675.1507 92935.18362
(1S,5R)-5-Isopropenyl-2-methyl-2-cyclohexen-1-yl beta-D-glucopyranoside 154790.3718 269550.2713 571640.6126 618314.8645 349768.6097 240614.8853 391269.2943 366292.8981 191181.544 73074.10914 131960.2643 224044.7113 156425.3957 80448.81154 359962.189 139472.2534 182573.7856 115372.7651 77132.44102 245141.2844 256681.242 231300.856 371965.9877 178241.8994 131490.1758 88328.32928 442629.2231 490902.1426 1897567.207 1663030.734 2263232.663 2089423.506 4604605.802 4217177.134 2663742.981 2441766.079 583725.727 542259.7887 393428.9678 292740.7455 134643.6908 76405.53079 57837.15033 66689.67658 133356.0467 326230.1091 204088.2337 175769.9145 259857.7898 419162.6623
Mucronine B 2998753.066 2588880.543 3584268.315 3177955.043 1259298.251 1168781.443 1749940.938 1886454.066 2617516.267 2356638.636 739798.0994 1021100.223 1745265.578 1628050.498 2439064.218 2014942.062 1107347.649 693132.673 2237168.83 1758820.989 2716029.948 1964069.676 2376870.63 2035139.851 3849488.617 3386953.14 1657801.09 1139403.96 1014626.263 744729.807 1002824.992 932509.3253 1459796.324 833027.0788 1186422.062 1090397.989 1133274.054 1108815.217 5256857.209 3699501.161 222883.44 97180.05241 224438.7681 156796.5415 20228.28527 957276.9915 839669.8011 930338.6113 950147.6928 1134666.11
p-Benzoquinone, methoxy 4296685.364 3737662.144 3435991.364 3164204.368 3031186.654 2526896.894 2064475.942 2210831.53 4556010.154 4137991.659 2194109.036 2534549.65 819564.543 1040143.487 4119407.304 3866412.935 3459973.047 3292590.887 2287683.792 2132591.383 1131190.231 990168.4272 4253151.618 3779678.954 3783568.651 3461899.442 2349572.027 2769472.52 3079033.17 3096668.599 3963915.387 2930199.739 2114169.646 3169641.587 2285381.938 2233633.781 4442145.109 3177411.54 2064335.765 2463804.218 27055.92031 120682.1275 149279.4547 103050.3465 137657.4143 1254909.946 1203925.303 1358710.409 1487506.889 1459019.317
4-Hydroxy-N~5~-[hydroxy(imino)methyl]ornithine 1527578.852 1288116.078 1726095.048 2194569.873 1255911.1 1317840.732 1993521.725 1793099.061 3055141.775 2442781.326 821280.5815 974858.5448 1142149.643 1464043.984 2264415.775 270055.4903 1214784.203 1459439.477 1877377.126 2233464.349 1683017.384 1951189.342 473797.3673 446816.3153 1563274.988 2825034.571 1097096.483 984953.6617 3111778.362 1994799.599 3292645.711 4293113.584 1596021.853 2009633.609 1600675.483 594190.0302 4529984.747 3797552.826 738608.9821 2192143.042 49898.86286 43121.59353 59202.53164 44552.90774 75509.41568 1829700.027 1958521.599 1805419.556 1693420.374 1549212.746
ILK 1229695.101 1009976.488 186379.866 185134.825 2708678.384 2265587.555 1441418.953 1074917.51 482376.9255 330929.5586 4117826.197 3147782.013 750026.449 594608.4967 324899.8262 138285.6225 213137.9908 287519.7565 673338.7707 474753.0809 1138613.596 880547.5184 507292.0094 551783.6083 699180.3641 482086.4095 879351.1063 917089.7629 389940.6622 369451.7342 572796.6929 1560626.581 371922.845 523901.3244 640082.4277 624408.0616 489737.6703 481545.4076 982829.4539 909715.9184 44831.56398 39631.44738 52836.92157 38015.84374 41126.80157 664092.7685 557997.8477 638941.0768 636263.645 833884.2455
Clebopride 715005.1228 535839.5473 1563391.523 1212494.183 782077.0461 660047.1615 616617.1603 586847.8425 782470.0156 827993.0649 901121.4464 660535.3656 1171500.768 1076391.653 643417.9612 714654.7142 1017113.326 985182.1002 454958.5027 696953.0775 726827.9958 794881.7679 655734.3858 545434.5249 1283978.935 1356169.017 1570094.707 1430773.398 1160801.939 1183924.9 4014390.65 3688598.669 2042755.1 2128901.798 4417271.967 2865759.226 3138188.214 2979097.204 1611057.456 1591360.58 43922.58331 51440.52567 48777.75497 48706.16343 47805.42087 469752.4962 533449.8939 760377.0061 605089.6027 640108.3383
Cortisol 753865.2392 877565.3912 1953301.345 1696930.051 725521.1179 628452.9936 470035.7366 357983.2728 1944690.115 1657956.646 1330229.969 1153474.767 327980.9327 647715.4152 952199.4714 933814.0548 1151970.411 801238.0317 962684.461 1153282.1 468433.1015 718304.5967 713026.3084 713678.3303 1563813.744 1722942.866 1307080.882 1592359.748 874535.1171 1208857.753 1466656.377 1691188.415 2233633.985 2371656.575 2865473.424 2755083.528 5141621.308 4787633.671 3341198.565 5008855.126 61868.37284 44486.88437 71997.85996 48872.00874 50699.10301 716698.7687 710005.8646 682760.8449 744547.8635 694850.9012
3-Phenoxypyrocatechol 1008927.631 856146.7436 1573537.932 1408705.375 1162483.449 1144445.563 1113296.791 1159454.396 1965744.926 1605846.022 865171.8581 1010419.55 1227429.812 1072814.975 1462238.385 1246807.591 753685.8456 651018.2995 1413069.326 1305743.722 1376616.255 1204342.127 1059078.125 825730.1954 2017140.124 2098073.586 990436.9277 1087815.663 1725205.983 1433660.503 3906860.657 3865789.862 3250426.198 3129609.831 4491081.254 4377338.293 2251902.417 1851416.045 4779843.249 4719005.037 31703.62656 35361.78982 39627.58143 33247.74212 33191.68789 846779.9203 816461.3084 866811.3198 889540.6607 916234.2632
mefexamide 165290.5437 159889.9712 165578.7766 154635.2861 157059.9256 148105.7949 231497.3776 224075.0453 278644.6933 242131.6014 117019.4442 115107.3455 169455.1471 157225.9143 200412.6989 180891.1589 207680.0656 186554.8432 228046.7081 210973.2571 181140.5242 159932.2372 194974.0581 159675.9494 238395.196 230959.5976 141792.1377 139567.0405 106261.5186 93949.86401 264367.0815 257934.8475 199810.7913 191083.6714 4483266.023 4419995.537 761300.5403 1561768.516 639389.9794 553744.9028 19623.48018 55117.9751 27472.04791 16691.02909 30436.31552 113229.4651 197253.5951 184222.496 139685.0795 152510.7358
4-Methyl-2-propyltetrahydro-2H-pyran-4-yl acetate 1529222.336 1429421.42 1497667.131 1390845.424 1300750.067 1268923.058 857870.953 818706.0518 932654.9701 668042.8478 226286.8754 941994.3055 399567.922 475727.1646 211574.6196 177581.6315 728905.434 584797.139 170882.3889 238314.5229 1325126.258 1123705.58 1078134.164 1133617.639 1079306.58 1312095.403 1323384.457 1031960.043 1286882.653 1344296.015 2185869.16 2544103.107 1423147.898 1190890.903 4066614.657 4182913.451 1187136.436 1207030.072 1623198.58 1469504.351 380392.4007 492239.4969 310877.0917 399181.8992 358152.5309 803287.027 804111.6511 806038.6069 101862.3581 405882.2601
Valerophenone 1582851.634 1378247.59 1132881.802 1345991.909 1576980.843 1577924.119 1430476.522 1626448.546 1988580.355 1659099.455 2104282.453 1940781.817 1773030.198 1857979.59 979436.3412 901706.9045 2925362.201 2426088.74 1512657.381 1345220.211 1260797.674 1170636.656 1176485.558 934849.7685 2793999.399 2786779.148 2168951.142 2068065.902 924046.7071 812511.7613 3862188.294 2790724.579 1793353.842 1566930.493 3443547.304 2970448.025 1932219.695 1610884.911 4273255.747 3454835.473 297424.4023 134911.3387 271445.2037 70798.05386 52614.78761 782767.4782 789288.5132 896875.1026 924553.0067 888834.971
Indirubin 178559.7241 192759.8586 225334.2779 100155.3201 438125.6318 294362.0534 159357.51 136250.493 162491.6349 281194.2502 106746.8846 92512.0844 315562.055 264247.7638 208802.4007 175566.3513 556809.5516 526467.7742 177821.3133 127272.0787 1086594.592 695813.1951 92163.86548 163589.9932 2161910.198 1777422.391 257074.0058 153424.3177 70129.29815 142727.6512 775500.3852 615528.9935 270196.2769 237464.6064 3848580.962 3165813.923 104797.2401 109427.4067 1067012.32 859336.164 694906.6146 53358.36424 505931.6411 59806.45527 61210.03963 3147408.364 3169522.322 2684146.051 2763319.478 2933967.066
Flavin mononucleotide 264423.1432 243603.995 374291.0316 316975.6443 375090.6917 343925.4858 363939.1883 337568.124 473516.6679 342627.3122 408370.1892 318926.1559 270599.1393 323014.451 312660.6386 236557.2834 327141.5444 382147.6558 339650.382 376400.0308 347177.3674 249243.1746 384112.2796 350955.6193 370569.3457 393802.7052 340484.3407 322555.532 423307.0106 350227.1862 462908.9336 452893.4985 493214.4075 474534.6449 602069.4039 585670.647 427770.8015 365266.071 602166.9233 576040.6411 36362.57076 32819.26144 45950.00786 34785.63841 35390.8363 3886610.553 4009375.475 3990532.919 3599521.323 3787136.813
Methyl 3-[(2,2-dimethylbutanoyl)thio]propanoate 986739.8271 847401.4477 1442647.431 1283930.63 838850.2425 788067.1495 969280.1792 797694.8898 1180484.585 1167463.045 744232.933 740881.925 891211.5388 1133288.324 1260929.473 1159768.877 960079.3381 965634.562 941163.0417 833987.1894 1084348.973 887824.9272 959050.2062 828622.6854 1103222.974 1172819.952 647754.3833 580076.1546 1342890.633 1066763.422 3028149.701 2743614.144 2860157.094 2693888.016 4476376.401 3514139.044 3938819.497 3359524.145 3530617.453 3927828.081 28568.23329 26033.38445 35015.73285 27930.68433 27644.93153 744272.7952 709424.5146 680910.1854 709833.392 752911.3826
10-Nitrolinoleate 1016410.184 822171.4607 432547.1498 419973.5273 3209230.04 2398009.926 1515117.008 1148471.047 1414551.284 1209480.086 1866157.954 1420943.063 1949467.24 1487067.418 327851.9627 188428.7706 4185226.92 3327104.246 1582275.244 1189527.998 835680.7956 608981.4617 590161.4787 467164.2713 1925126.996 1710107 383546.4068 412064.2566 168670.7033 140614.6427 326553.9129 268478.5501 124253.6314 270166.8371 1676446.765 1564854.219 1368294.944 1094656.638 3533249.814 3124183.67 35879.13655 39522.44268 43942.36514 658805.4197 620551.2882 240283.3726 235055.2112 233613.3721 268067.8657 241905.3628
DELTA-9-CIS-TETRAHYDROCANNABINOL, (-)- 347956.4679 192340.8814 995701.3646 260252.9094 971861.6828 588599.6266 382907.9707 146464.2344 865095.5786 281340.0206 3300691.971 3067484.3 195975.7966 258214.6888 526497.6276 659689.1038 1337019.879 893963.9881 342864.0803 295072.7241 448593.4924 149444.7671 137016.6345 450307.7951 903280.9998 447676.1561 284005.4618 354256.7176 1308757.913 1426227.086 4148361.322 2088566.332 1406076.078 1535936.953 1441158.5 2500366.259 233659.2625 1038850.926 230534.5955 228953.9138 36111.41045 44828.90062 41536.51304 41395.37826 39315.57469 702706.1003 498362.7093 442822.5423 419034.0045 443393.6499
Etretinate 106445.476 99688.96148 90678.12029 86246.33805 105255.1197 95841.48819 82161.03453 84222.26019 86992.52969 80449.67212 109304.348 95168.03145 79479.2643 77685.25279 105087.1669 111263.1299 85564.17427 82627.23012 83212.78865 84480.28009 472317.8946 326913.0899 94717.86733 75803.27789 78832.4516 85666.42722 92571.7739 84051.94779 216832.9712 97520.06288 4082279.62 2608853.323 89386.90129 156789.8527 3870798.152 3020936.122 94975.53487 127111.481 433402.9496 335177.4134 64925.14663 68676.4701 128290.9788 64916.05189 65135.93323 610429.4932 602331.7868 629864.4491 577586.2434 645845.5492
1,7-Diphenyl-3-heptanone 622658.8119 621829.877 985910.6529 895073.1284 215391.2219 151625.2655 158761.8204 155527.2819 193833.0243 184330.5654 101642.1403 129382.6444 312121.2822 323577.9386 556480.8428 540325.3597 193353.2535 243242.5732 260974.2378 284988.6692 502500.9947 363439.4671 331387.8564 310060.0703 246124.6586 183539.2916 149238.0323 197220.5691 3318592.823 2703946.836 4108007.942 3428113.278 244360.3461 267496.7271 1567775.578 1527133.554 189926.8555 2116649.848 254842.6991 212763.6005 30248.34264 32559.71289 35964.1496 29538.30435 28583.4474 394080.096 386150.1268 369452.3887 444130.6799 383009.6475
(3E)-4,8-Dimethyl-1,3,7-nonatriene 2340958.025 2205543.722 2125017.774 2159176.544 1759948.978 1519408.743 1885234.74 1546809.778 1430926.349 1293946.703 1190022.686 1150456.14 1246406.6 957882.2207 940822.3192 999239.8416 1040682.269 928300.0352 962197.7502 992541.0028 2085380.053 1996309.382 1948546.72 1467161.535 2054140.785 2177794.954 4180981.094 4039180.69 1532723.847 1086102.587 857485.352 891055.6102 863406.9289 989486.3259 926263.7498 730402.8928 741368.5856 732277.6454 656505.2532 561459.9237 1353513.03 1337984.451 1213497.561 1432645.286 1231476.42 1640738.173 1733411.49 1870998.879 1842547.363 1683759.439
(-)-Lupinine 1079690.987 907395.178 1086920.245 976738.182 687533.6641 613822.8266 1093607.159 1045441.946 925911.5054 757994.927 429489.3266 410055.9852 573380.9248 430893.5553 551879.2025 424278.0856 468017.7117 422934.8191 559483.5021 448971.0902 1302288.823 1072011.055 874497.7269 818166.2126 882704.7503 863007.9991 4063387.049 4138313.278 903492.6598 868654.2271 1276059.493 1154964.196 945428.5971 927041.0166 1087269.957 1098979.07 1074765.569 939611.7078 1542658.708 1343311.458 48418.103 233902.1365 222134.8673 90232.73618 48859.58225 650796.1713 629277.0329 614319.0609 586956.6129 661501.9084
1-[2-(Hydroxyamino)phenyl]-1,3-decanedione 549400.0705 437261.3303 499296.7234 616845.0414 335583.8954 264955.7301 271365.1161 322359.2993 1790180.905 1644544.774 245499.7533 222559.1497 577681.2942 376090.6357 728179.8628 648117.646 335584.0163 450320.932 876133.0228 1018892.573 638862.8077 484524.0163 501160.9952 546955.4939 1134176.121 821203.3839 312123.7167 503001.0332 1024924.733 694093.3573 1548822.221 2489673.77 966223.3515 1225444.282 4159115.425 4792547.369 4973064.269 2800072.22 6493673.946 3583088.852 37983.30967 22818.08115 55594.49547 26018.17429 28499.65588 312329.8278 634517.0209 320254.7871 309852.7884 315527.4995
Phenothrin 469361.5747 243757.1262 377254.8393 338706.184 4373081.487 3937548.592 995363.499 881863.1976 466710.538 368283.8458 1443818.139 1629227.421 548596.9362 450336.5202 382468.8087 455643.3043 1666383.641 1845884.577 649087.6524 402043.3999 463186.0522 307325.2867 1199125.572 939270.1991 1161941.497 489684.4224 1436177.959 1120788.344 386736.8202 534723.2495 561698.5468 386111.9465 520755.055 394974.3424 613180.6531 624104.901 605565.7953 512020.223 1155132.854 1054946.695 29641.32438 25003.41087 40086.84171 25328.07751 27438.94319 271341.9405 578114.0009 548485.2898 245689.5852 271341.9405
2-Propionyl-1,4,5,6-tetrahydropyridine 567486.9637 691630.3055 4074758.532 3834897.259 649583.359 308220.1651 3310411.748 2930596.912 840140.5953 698488.2343 116570.8967 231042.0739 2412594.233 2197685.297 3087951.416 2610830.067 457130.9601 361861.225 558814.9911 653592.1926 3040514.213 2758306.196 579091.855 519150.1424 631959.5281 616140.6757 414603.7868 537825.9887 3675846.298 3195082.039 1395451.713 1239960.427 729546.5123 606695.8927 3602090.487 3788567.619 1187907.68 562203.8477 1309740.086 1256423.111 53963.70355 38735.84309 38953.46797 78324.67857 43283.5132 725860.4967 732990.2724 731762.7638 684073.9268 716459.1757
(2Z)-3,7-Dimethyl-2,6-octadien-1-yl 3-oxobutanoate 474776.7472 279142.0127 242116.1547 269445.4819 481801.5035 512667.6717 359838.1424 323560.8029 797579.642 611129.3359 358476.0441 351492.2284 393583.9429 323711.2646 258673.1583 218976.1884 3898763.497 3812238.41 238180.4827 393926.5939 308196.7749 353483.2441 240672.8125 450144.2581 417420.0838 452722.773 404299.8853 285966.7767 162284.3839 234553.4639 258056.5553 124850.9655 193861.7159 260776.3348 650405.5614 201661.9821 110776.3317 553759.6102 281556.6287 639345.8079 261078.0496 217105.4167 295337.3081 282042.128 289379.0321 459314.5689 448251.5974 437835.062 513140.175 452532.4731
3-(4-Hydroxyphenyl)-2-oxiranecarboxylic acid 1322693.919 1383093.225 1586749.22 1468589.681 1446765.921 1082488.645 1232925.321 1008394.178 1166934.943 1379736.375 543881.3484 302254.3735 359249.0657 189011.6205 198146.0534 335848.0624 2167663.788 2312776.976 394658.7525 395316.5783 1356255.238 1073770.686 1865219.95 1471809.601 1575315.138 1599533.588 699280.3409 705575.4829 1040429.102 548062.2953 2139398.256 2048632.325 4094335.604 3685828.98 993011.4191 910038.9103 1102905.604 1079154.985 1572106.867 1589319.678 66890.33247 76526.01514 97878.37573 80558.45915 76164.92338 707160.7293 731588.2732 881164.6163 704424.4169 821644.88
Testosterone 340677.7994 324756.9099 183118.9617 106346.4003 4014551.683 3208116.897 291539.5757 203238.9952 237278.0465 249177.8176 1031293.31 1180193.98 459164.1743 466276.8578 84978.35914 77242.60838 1037628.956 963056.4949 78479.18449 125849.1107 455186.2552 393743.0971 155284.9441 75949.6903 260212.245 255574.7969 629846.8264 652443.9517 108688.1051 88085.9034 322949.0536 461608.639 87801.28874 82391.30447 259419.3461 281219.2627 87050.24865 92912.95134 139707.511 204533.1118 60383.0976 71005.66447 103295.0411 65517.49072 67478.7506 196158.9015 213306.9367 262070.671 167311.7287 227569.2723
4-Hydroxyphenylpyruvate 2443116.011 2212912.805 2673726.331 2481785.237 2070475.491 2126566.723 2647138.976 2382029.721 3693781.051 3573451.543 1949642.785 2042772.467 2091086.462 1960557.653 2020777.249 2006931.45 2674027.591 2350678.627 2187099.096 2448525.484 2409749.512 2083901.066 2657296.716 2228216.816 3465691.184 3533694.863 1904739.577 1807772.273 3274257.653 2759787.751 3749054.332 3562334.832 3894427.521 3715364.274 3362452.54 3604430.097 4254540.583 4300529.126 3531313.826 3391533.682 108140.0309 80003.15417 106256.8041 91476.78676 86931.81034 1576867.023 1483995.644 1579309.161 1650249.218 1737697.176
6,7-Epoxy-4,5-dihydroxy-2-octenoic Acid d-Lactone Acetate 1494113.394 1472805.529 3704987.744 3647146.568 1701110.246 1300381.591 1866015.484 1588427.743 2886967.067 2772415.284 1039126.541 904981.2642 1296153.539 1197089.44 2522438.343 2181743.631 1302949.7 1233607.036 1405231.348 1391422.304 2406123.884 1943045.705 1543991.467 1578020.268 2629588.904 2307025.532 1292438.236 1379773.562 4002721.325 3459936.744 2838287.811 3080966.108 3039660.593 2709481.115 2804330.721 2835053.756 3020826.604 2789065.461 1783251.793 1666784.277 36131.24204 119026.1145 141782.435 131643.3431 36311.81086 923692.8251 887009.2087 912010.1221 1008288.475 967059.2522
4-[(Z)-2-Aminovinyl]phenol 1395858.694 1428596.815 1494354.506 1475759.241 1351245.2 1303048.178 1662267.943 1231702.511 1509747.327 1157272.979 1195708.166 1209421.686 1534197.098 1322769.046 1313563.727 956779.785 1223581.258 1322780.496 1038761.574 922189.6324 3381041.947 1767257.714 1638371.997 1199857.848 3890531.499 1556917.388 1543274.314 1453831.616 1624305.192 1409084.252 1996398.953 2537484.623 1404902.464 1696120.564 2012005.365 1871068.68 1724161.075 2079294.485 2099993.654 1993042.287 976590.8942 945570.8713 1280001.14 31001.54525 870291.0329 726881.2866 755385.0984 797696.5234 632289.0285 740469.1133
ser-gln 1238450.281 1331408.275 789330.1475 591514.1953 487287.56 412140.2488 1384223.257 1170684.831 1181766.533 905163.5938 297084.6814 482930.8622 783931.5705 1196521.193 371904.1082 339594.0049 839511.9289 373734.9207 1141321.653 1091484.635 1117153.212 1295003.47 1898126.872 1620114.731 967869.4275 1218419.946 962369.3487 900473.0013 657955.1641 498018.9324 952492.0993 888703.0358 1366098.901 1178316.685 3773914.699 2239100.699 1529600.705 721831.3827 2634009.459 2478283.241 23735.42154 25680.97436 26302.60855 24976.26461 25360.9961 368888.3188 768380.2709 704260.4903 729099.4331 532331.7765
(2Z)-2-(3-Hydroxybenzylidene)heptanal 3110615.693 2946639.369 3217065.7 3017262.065 3835234.551 3275060.236 3265568.486 2832866.257 3514385.086 2944685.524 75371.88463 315434.9298 355622.8261 263772.0897 276730.3715 237020.3203 357316.4344 292215.3834 123934.9751 333623.5907 3011698.264 2462121.085 3341745.581 2612672.29 3080284.777 2678922.945 3091452.041 2943835.389 3288243.151 2733956.857 99390.02741 372861.3485 397320.1107 312637.4587 382177.6066 336133.5933 100826.0954 372735.7588 469311.553 271200.8491 200068.0523 206254.823 225364.7006 201189.2396 193289.8399 421059.5898 451463.1869 452151.9744 449708.268 391506.3166
Salbutamol 203002.7189 228900.0294 463287.8665 332127.5043 968619.8048 924336.6292 211493.7972 319793.9691 250522.9394 176233.3765 714576.7029 660927.1993 295463.4417 171165.006 169828.1513 200779.7276 668317.1667 759525.7791 198879.7995 212806.672 300434.1062 186405.6246 250826.7636 180679.0417 284894.4996 326484.4778 618049.2539 644925.0916 655882.1761 611772.836 3002758.637 3302485.457 3810442.413 3315147.908 1117713.772 1420563.971 1822048.641 1385908.87 1546560.321 1884251.304 35484.00606 39235.17704 42249.08418 43046.64556 33943.45517 178030.0414 157697.6229 151226.0333 229511.4383 189456.3815
Anisindione 119887.832 113404.593 308397.4253 164959.4129 140631.8513 137561.4847 235921.7844 119257.9827 151888.9194 169287.7768 1398996.449 1209687.078 297928.0993 273862.9968 112862.2231 107043.3573 156379.8603 138642.1097 121459.5499 105347.455 396099.2165 459520.3937 137328.6244 98050.39873 3442830.721 3614752.237 162149.2305 166597.4535 125071.5937 164084.1709 1519404.071 1384182.52 827179.9234 657378.5438 2016113.692 1625776.282 1330416.39 1123707.722 1868344.705 1753004.028 35756.97662 46184.03864 43585.29767 39980.61581 36177.81008 162032.697 163690.882 234822.8835 212207.1157 228282.946
1-(2,3-Dihydro-1H-pyrrolizin-5-yl)-1,4-pentanedione 4022654.272 4291519.45 2273316.73 2620336.921 3017914.977 2896006.519 2743440.811 2555623.775 2082246.974 1961285.242 1107552.48 493723.5687 369162.9014 259392.3632 258069.2911 245683.7898 273023.2314 269164.8603 223804.8294 212730.3775 2950348.819 2332538.175 4046455.01 3203257.644 2893786.643 2612538.662 2732369.104 2476093.879 2158239.604 2229494.066 637470.8792 635474.1755 490366.074 463723.333 641397.0822 619123.1113 916362.8043 520365.7495 593996.2224 595085.0592 42758.72296 90829.26498 31327.06411 77561.18703 89789.20377 349387.7115 315457.4792 336917.6592 336632.9231 412807.5705
Cyclohexene oxide 253113.8983 349009.189 466935.2037 254040.87 1279828.335 906515.5405 1026653.824 817842.8885 970036.908 478639.9295 921958.1364 71055.08617 780231.5496 752519.1766 348412.6299 276477.8121 463628.3484 628014.0081 250083.7547 754457.4149 887717.9167 901237.1291 777616.9464 500205.5553 544489.1097 469261.3444 936103.4273 1194977.549 854460.0361 811495.5599 1935833.959 1828318.877 1483184.6 1092631.505 1874423.949 1613802.081 568449.5171 592261.8364 3962375.656 2753984.758 303667.0445 410988.2656 61759.42714 633403.2688 375215.0446 321055.6842 282937.9571 262010.7985 303447.4981 338291.0334
N6-(2-(1H-imidazol-4-yl)ethyl)lysine 1614597.371 1363238.273 2162418.687 1923999.726 1578351.701 1365996.378 940630.6184 766030.7991 3765787.16 3188802.687 913023.5887 767311.5906 1553583.984 1395865.905 899142.163 787638.2774 1236997.004 1065995.072 1758033.796 1570628.925 1012251.632 771621.2269 1402941.977 1161529.397 1472559.156 1327685.003 1301484.992 1205766.214 1620453.96 1267275.733 695305.7513 651005.4795 609833.8002 502192.2858 632989.4495 619906.8653 700276.3319 544714.1609 1314077.569 1181496.266 31752.89933 34587.26968 37595.50907 31247.46634 30124.15072 348336.8943 375497.3246 401178.2736 403276.4321 344263.9055
4-decyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid 50980.30307 189190.8224 508982.1973 362370.8542 1601705.393 1443357.541 224240.6014 429002.1166 309069.862 334408.3839 1418650.673 812878.1714 369823.5414 290633.83 307780.1211 297220.0897 541076.0921 460126.8627 120275.3933 260437.6655 207228.2699 525168.1191 318337.4133 250560.4136 418067.6076 391657.703 1087030.88 1027893.768 692931.483 473485.2621 2772366.773 3465009.737 1690099.723 1641286.317 946845.924 755978.2794 608552.3706 382062.3291 510598.5127 520336.0363 175394.9141 35822.39317 41893.61412 33762.4672 156707.0647 244685.6305 254113.3791 331555.8381 225562.923 306778.9332
Methionyl-4-hydroxyproline 124926.2508 111773.4993 118547.0638 138223.7817 119223.4449 113573.5869 150417.7415 147255.5881 146866.2765 217930.8175 105547.6239 100720.3651 89138.43673 122995.6824 111330.331 104769.4905 104281.816 104976.9034 122507.9689 106703.9098 155601.0627 131673.7745 121646.3495 109526.1412 157810.8303 171552.3781 159173.7468 187546.9072 135415.8047 118734.3931 240951.4635 455918.5801 263153.1797 210048.8806 254565.8758 253952.2446 226609.4873 228521.2792 232295.2791 316703.2306 34464.6188 39653.89331 42626.07755 36187.35537 36348.68424 3304769.847 3320047.917 3448836.386 3424381.684 3403483.125
hymecromone 243670.5316 384861.933 208282.3566 317753.7161 178847.5615 178268.7305 820781.505 777722.1517 705770.0773 533508.3115 381966.5206 380515.7118 323003.0245 232869.3919 341594.8981 372696.7608 338363.5297 352624.0375 285223.6823 313216.2552 1457060.592 1371329.102 330103.4913 327098.9428 619820.2333 480144.7424 227286.1087 259101.651 223063.1326 329294.7666 1664907.531 1545156.372 463459.3214 308135.2877 765227.6503 639719.8814 451844.0432 678184.6471 3094342.894 2912054.939 119605.1746 173568.1305 103893.0833 58512.40646 52473.47432 305096.8911 290372.6152 263897.5827 223274.4521 274233.729
3-[(2Z)-1-Oxo-2-buten-2-yl]pentanedioic acid 145271.0359 149797.7333 191399.4559 167535.8927 489947.7213 412027.0276 181602.8898 180952.2331 121405.9194 106530.9287 180021.0689 159286.1915 101905.9182 103972.501 103402.6841 126592.7865 1064158.394 1299658.011 76079.19706 153896.0011 196779.0936 141337.4074 163684.0926 172700.175 229330.9487 200851.2823 319389.298 534010.216 189556.3213 170500.2416 236388.4665 341549.1407 3614708.649 3328449.564 326920.547 290602.4371 2344753.217 2540783.663 255434.3653 306599.3703 114327.8704 25887.18923 30200.64455 127847.1144 99857.47673 343250.9036 340792.9924 325333.0592 316709.8246 333156.1356
(4aS,5R,6S,8aS)-5-[(3E)-5-methoxy-3-methyl-5-oxopent-3-en-1-yl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid 593632.385 636090.7457 1202613.275 1005881.205 1136752.024 135180.8604 364527.985 316802.7372 115040.9678 618990.7027 247388.7562 201252.7652 215830.3696 176516.9317 1190442.35 1227015.857 3336449.94 2312954.752 96945.5181 726468.8858 448771.7874 305214.9951 333830.574 312998.2431 732616.4034 108739.2722 382797.4512 431299.2482 1390550.633 1169702.643 1320278.087 1233101.593 649969.595 510962.3063 1494527.449 342796.7042 610445.4631 542072.5988 527217.5115 555952.2598 56237.35135 38416.82825 41463.08452 47492.70716 32786.84369 152430.4377 134606.2344 583430.3728 559220.021 190870.5293
trimetozine 794132.3563 617423.4274 166204.9447 222157.7286 819169.3602 724713.2751 942447.6618 855368.476 913284.9295 829405.4674 1094483.215 984061.7305 237635.514 162956.8542 686524.0494 648893.8534 1322144.592 1207391.67 890128.5553 929133.2841 182218.2087 55047.92238 810357.0581 575363.7158 100705.9388 53490.31208 455712.927 483495.0856 180051.9324 160514.2676 146152.655 99126.66178 1158477.128 1293590.118 1037287.292 129903.6554 3474840.184 1695199.629 3322969.155 2861017.872 19498.01945 31036.5871 24918.87217 26323.49107 23367.60714 321053.1685 366938.3223 371859.6569 289772.8754 278420.7031
3-Phenylacrylic acid 768475.3589 670184.0626 1223168.001 1395300.708 1611617.695 1534175.348 1209225 1259937.69 786485.981 535023.3167 3372078.03 2469540.213 1958109.518 1888733.119 370566.2168 297729.1625 1291062.832 1307971.474 763843.3336 603987.4762 1845690.964 1602235.285 572430.9662 527910.899 2689994.872 2339784.976 1799323.754 1552783.199 678062.9877 434021.2565 459141.1066 396845.0786 622049.3951 485237.6352 1012754.082 884727.505 529415.5605 629921.253 735174.8045 767424.5138 360535.4643 52967.56888 46180.94339 48994.66294 402105.0222 811393.4987 733906.3825 808229.3747 872622.9827 954497.8518
1-(2,4-Dihydroxyphenyl)-2-phenyl-1-propanone 1595053.525 1548996.816 1036131.926 976242.8637 1889312.818 1496804.585 1574195.93 1548055.708 1183637.87 815288.1514 2195599.481 2010642.058 2579984.119 2117827.309 351691.4236 334340.4768 2194671.586 2180691.318 1145528.716 1206743.75 1267850.111 1094125.09 499695.4111 478537.3768 3069610.008 3228836.069 243827.052 190296.2372 366652.9643 537587.0222 1972384.704 1801119.533 206270.6999 250521.6647 2008872.322 1688717.137 218162.2659 251295.7962 783875.4378 346490.4731 32986.19782 37156.52885 42276.63326 33716.91962 31858.39118 547349.1546 507634.5976 603301.2814 527697.5018 669787.6894
D-Amphetamine 1185551.407 1272528.576 1203279.001 1105085.282 1173284.277 1186817.307 3326160.862 3168336.599 1630892.94 1167771.267 1513940.635 1322878.183 1078919.924 1032689.538 2051969.494 1686110.29 1070150.211 1072498.474 1388698.479 1193964.611 1225278.04 1071527.084 1528583.44 1111461.154 1542762.018 1513674.141 1271601.274 1418599.455 1350039.214 1055383.384 901069.3394 1049864.343 981097.5035 1000777.149 774446.9122 516650.0746 383772.763 766668.2778 567088.7928 544798.5243 122252.9771 115671.1403 115251.8405 167934.5633 101878.8175 490013.4327 417328.305 356067.7842 408360.2982 495140.636
1-(2,2-Dimethyl-2H-chromen-6-yl)ethanol 301833.645 232094.0858 274590.0716 261107.2584 766688.2158 523292.8756 671485.9441 82351.69206 168488.8029 707324.4239 614938.1423 211616.2776 447727.578 347763.4757 537499.2248 299272.2716 259973.8085 715562.2647 493563.9764 398556.7398 245697.7357 200607.2169 211047.59 606208.7205 841366.0772 1022958.735 259048.3852 287698.2132 266519.556 90428.36483 2181891.42 2194031.759 1459592.004 1479235.197 1558079.134 1540995.848 1470294.272 1185344.287 3319675.918 2714661.545 56665.56606 69729.72399 50363.05283 80051.43429 162497.4534 126459.0408 118178.2624 128881.3185 73294.30693 144210.2691
2',4-Dihydroxychalcone 155473.2559 73562.49367 139538.2983 122792.1665 93964.30432 69618.01542 69036.80798 92224.72142 112651.4996 66297.53679 215083.2093 152852.0759 113143.5495 186788.3978 92985.39911 84718.44006 198405.3814 263317.3458 190587.577 275663.8567 92354.36879 67820.17114 135856.2989 122174.9471 148967.3729 139654.6827 114670.1657 114119.6837 74811.42411 130694.6901 492714.0704 585516.133 491451.1459 437806.7385 505749.85 427559.9223 857700.6705 792602.2823 795639.2987 660439.7946 71670.82006 142653.6077 71297.77185 133936.3327 72557.0498 3089451.013 3053006.418 3217995.763 3050734.58 3279361.467
cyclohexyl[4-(2-methoxyphenyl)piperidino]methanone 230834.4598 124183.1674 119758.7985 87987.52822 923623.4345 698844.9351 421706.2403 449029.2359 594203.6895 465676.1933 624384.4899 578559.2755 929807.4368 668789.7844 87269.07016 97136.24206 3173382.042 2870250.576 452312.6618 389445.6708 215865.5378 185106.5216 237233.5761 135585.8378 873345.332 854557.1329 148006.7426 113314.6098 108171.3863 103621.8599 240495.3251 833485.0323 462111.6481 2059568.607 536197.7807 505417.3479 329012.3217 203784.0447 331605.1717 319182.8888 33055.81868 29495.79892 47365.69089 28729.11784 29203.95938 133500.8305 131936.3228 135145.4453 160417.9551 130159.4701
aspergillic acid 188131.499 80872.95077 3051746.378 2941905.132 301272.5333 98201.78901 336931.6981 433344.3245 1191242.873 913860.0952 107593.2318 142094.0096 1685459.178 1414042.044 1156148.302 964264.2596 100684.8422 119153.4965 471317.6992 306554.2458 219345.3043 127848.5435 106268.0874 88605.71259 601718.8642 622909.7231 94163.05021 311606.4971 170652.1001 148519.2198 365796.8761 324452.0634 290019.7 283386.1488 509568.7527 445396.429 448967.0866 430238.7023 2206353.166 1707797.272 38749.23779 27496.78363 49214.27993 30139.1851 34220.74306 170967.3896 180820.3407 210577.4453 191200.6759 183117.0143
Lapachol 441183.6653 234902.6338 1008620.818 821704.5296 390149.5777 406938.3692 321613.5951 200620.0878 198095.9451 240086.8027 243268.0446 302027.4294 296923.0558 382886.9206 206782.1548 210387.4366 660452.3191 542171.4577 265955.5613 234634.7657 247617.3212 228549.9864 326334.1083 229277.7498 407561.1614 517331.9617 185230.6195 74725.32129 146989.7691 91506.42603 3080052.293 2330591.326 157188.8738 109983.3519 291024.2062 188903.6386 287981.5406 316446.6567 145163.7647 213896.1247 115225.4469 74564.94469 57775.5136 110424.4439 156058.7005 181117.2848 197872.8562 218604.5425 151383.2848 189163.9555
Azelaic acid 3387203.165 3279500.444 1070318.001 1707013.085 1037025.125 475096.5078 846996.3289 689348.8036 652235.4465 828279.5041 509732.8498 514759.6946 971833.783 525896.4595 632651.7636 444642.6312 1598243.038 1393297.502 508806.3424 461791.3439 599652.8142 1087268 1270604.129 761768.2512 817165.4523 973928.7752 273154.5299 810505.4221 710904.2978 912573.9224 2772263.055 3084986.122 2434378.231 1519767.953 2181213.385 1781651.562 2448756.39 2128273.624 1326451.321 2165415.947 199046.0409 221560.3205 224959.3967 213197.5301 209000.322 508079.1913 341292.0229 316422.639 382273.121 478413.3752
(2S,3Z,5S)-3-(2-Aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 68095.15035 93146.51761 116647.012 94092.63559 83008.67696 80129.1996 103282.5492 93516.9571 127927.8486 180628.6887 82116.82905 78304.40836 146349.8242 110986.0212 382412.6867 274035.9486 135610.9148 133684.4514 398817.0157 398734.7555 103029.9869 79648.0107 73231.1726 61874.52221 93656.01811 99772.67121 114845.0562 114621.1947 200292.6616 84347.85662 2500765.128 2259633.733 2290360.786 2049745.545 2501591.394 2500192.847 2422133.688 2089788.196 3619717.093 3588258.664 37902.91028 25292.52601 36747.02204 57570.26921 40523.59036 1446446.675 1387322.696 1126320.039 978560.146 1333061.42
Indomethacin Related Compound A 210269.7465 143977.2512 270257.6185 289908.5893 211559.7628 177839.4744 366836.2153 284275.5297 355299.533 419603.4677 225601.4926 202511.8514 303116.6555 198986.4196 128992.1919 90570.80407 362471.5193 380759.0522 280108.1699 211350.6845 326974.4711 199706.7501 315092.8307 256063.5872 427391.0479 412171.4412 173729.1891 199403.6726 800728.2634 566927.798 3135334.836 2963227.278 1743829.249 1681357.231 2554999.89 2399911.747 1295768.353 1171965.188 788025.6319 731002.4195 34090.25708 41653.65207 44130.46248 36576.50857 39149.01546 213029.9725 260175.323 312390.6065 251142.5731 215757.0455
3-(2-Deoxy-beta-D-erythro-pentofuranosyl)-4,6,7,8-tetrahydropyrimido[1,2-a]purin-10(3H)-one 642609.1642 685433.1906 1888055.738 1911924.672 1882366.585 1677425.872 1491155.763 1250298.645 303745.3549 325135.1609 1406907.792 1174617.297 1221249.193 1028474.633 1852359.933 1433458.191 3110420.965 3138933.994 292138.371 410920.5558 1247385.621 975330.4508 858766.6281 746731.7467 363692.6501 387419.834 1707435.717 1934265.336 457215.9707 1382862.635 635077.0113 624749.7372 563152.9912 561372.4736 761687.0778 731223.5974 609608.1384 553854.8733 754249.8618 709653.8984 33702.00157 32093.17916 68942.44069 32020.34084 34149.61531 862422.7932 849638.0245 837800.0655 771360.4337 869376.4918
Pseudoconhydrine 3346070.551 3177925.153 210603.7877 198099.3957 2183644.062 1901120.468 157812.2993 136766.4847 2659032.729 2142452.973 2817641.536 2476296.87 147662.26 131533.6677 184372.4955 178449.8273 2398691.6 2395049.086 2320821.653 2063735.129 226596.7313 201771.7404 2535988.958 2191360.037 257665.5031 243847.9865 1607180.787 1602307.215 250827.5846 152823.3274 438094.9869 502676.9826 1886976.745 1650776.947 388737.9653 285918.9961 265386.6188 256206.8033 313565.7682 309927.0595 27755.6091 127845.3659 67988.16035 33826.9308 75346.39062 386469.0642 398429.5429 417061.2099 359626.2984 387429.1115
HMBA 309242.6145 318859.5099 239671.5401 201433.2524 1810732.961 1662020.568 590090.565 540390.8264 604950.6887 529372.4852 3106796.23 2751862.367 477231.3273 463648.5005 100701.6071 101326.5525 941151.9739 797504.9094 360262.8329 372459.4313 355948.8504 286109.3556 304446.5496 231397.1792 838971.2435 865373.0777 574694.3672 608706.256 339701.2339 255344.9326 399675.8152 327114.4559 261559.166 268350.0907 1052104.833 1008378.442 464244.3805 381352.856 2827790.942 2458690.013 46234.31582 62005.36427 52890.38578 55707.01791 48151.95541 253860.5985 240984.368 248720.2332 263308.4073 274015.956
isometheptene 1934928 1948285.14 1776008.269 1669756.723 2219529.039 1935630.42 1303200.733 1140673.368 2385185.988 2059723.593 1648143.824 1550288.805 1817469.031 1497668.032 875076.7614 791357.9596 1815363.489 1613884.226 1059912.21 823518.6794 1216115.249 1040641.939 1520304.539 1292258.595 2013698.094 1933292.773 1697632.567 1724895.77 1374504.979 1106787.305 1751661.504 1703748.694 1085899.056 1077731.788 1979391.768 1908522.183 1211035.291 1214546.953 2707078.68 2462090.329 38608.35887 74633.80076 37829.17197 62153.80773 45131.20577 738259.1853 756248.3831 830341.8397 803144.5946 818898.714
cyclobarbital 310840.575 256098.0926 337951.061 320251.8743 262653.2378 283363.2193 296431.7017 267863.1705 245357.3902 259651.7363 338535.8046 246178.9606 337655.0281 281996.8996 268742.5337 275058.6683 438093.3919 390717.7892 319782.4637 273555.5182 343546.8251 265550.4648 264740.1787 182752.8157 175092.7142 244267.8887 123098.9301 153122.1996 421280.2099 281514.8267 1457491.14 1207051.661 864096.9607 881149.3873 3056909.669 3138643.68 1269386.959 1232821.939 1675876.351 1428199.219 40080.32715 53007.63804 44383.71324 48503.38404 42802.38259 177041.4432 195023.3152 225947.4308 188042.6043 189453.6241
DH2090000 246925.455 327782.1301 549985.0247 445154.6423 1649408.721 1408670.128 913091.8755 842708.6537 634690.1891 554115.6603 2678185.219 2751462.307 658145.9449 684752.7527 171491.8264 110031.8673 735960.203 709752.4916 551559.5304 498658.8145 1217412.741 819045.1756 139748.3911 230299.7701 1137221.717 929315.3192 691286.829 638035.2517 230567.5719 180866.5683 534956.3258 464616.1012 296811.8565 283517.6425 487779.8746 485136.4611 475211.5562 509884.1309 656377.9524 643113.8247 31329.919 103388.3486 149526.3275 102509.0904 117709.1222 275895.3144 258430.1009 291999.1286 326899.4144 312739.7902
Isopropyl methoxy pyrazine 226963.353 236341.7274 253060.9349 350207.2672 621917.8708 510842.8836 246533.2422 255932.1502 355232.3063 412446.8988 486173.0569 488669.1216 319280.2559 264984.6333 201873.6935 188633.2571 419983.3237 377356.9825 220244.2279 247634.6174 457387.6233 393902.8001 230486.9227 143115.9183 234060.6001 285835.146 369695.8346 333826.4836 466187.8169 403356.4659 1769358.303 1503728.462 3039706.939 3095363.813 2367632.163 2530751.466 1324258.371 1256202.786 1097655.311 1108967.31 50785.61426 61719.4996 36878.95575 30221.47031 30628.69772 183734.2551 209511.169 291682.5676 294741.6672 231540.1909
L-decyline 82142.55151 97900.66943 96926.10244 89863.25041 2994526.071 2766068.106 131151.3226 96705.80399 102274.1125 85601.98519 1893456.003 1583903.339 121868.6662 84957.13981 74421.52621 126890.8876 2342138.673 2206391.394 77263.86302 69483.74773 115243.6205 101438.795 95862.50935 89984.02329 168389.8034 138192.5015 101362.4809 106038.0343 81505.70029 72906.09823 256503.7103 228812.0572 148307.9469 146926.1442 216739.2455 206632.2317 154073.0854 144657.603 188719.8753 182834.2875 30661.2987 38764.78918 36551.92147 32452.32439 28405.26097 104712.5451 102275.4469 108113.522 151190.9465 119746.2717
NP-017379 207536.6206 189802.6234 248533.5137 392214.3944 192133.5605 191767.1066 688946.5007 650796.5839 319216.0867 241564.9909 1948593.996 1803734.182 941926.3955 757980.9629 139717.833 111787.533 324070.8905 148716.3904 278815.1279 115824.3924 2460434.919 1940375.942 193752.4314 168871.8104 2098139.474 2108566.549 185037.6533 159670.9731 384427.6866 168245.1844 3074129.448 3388310.913 528296.5526 406000.5619 1768194.081 1983114.952 193304.0202 179537.7808 1999527.348 2032122.988 24230.10114 74180.17148 23155.31803 41860.84924 29698.62415 188552.7482 206269.7122 203725.935 208205.3332 167830.7359
Hexyl Isothiocyanate 697885.8604 586390.064 915781.3543 800926.7453 581998.5433 740329.63 599650.0003 593681.6987 1231387.713 593690.6615 1932077.043 1701144.517 494439.0057 418138.9102 742859.2714 682975.3545 1003488.696 752616.2678 637131.6923 519541.4691 2155248.699 1683571.757 520587.438 445383.294 620804.9808 616365.2623 973344.0709 585963.8668 1033140.574 819230.0865 2634286.825 2347009.646 2055029.745 2044809.935 2616261.569 2412423.346 1305000.113 1693727.301 2817755.57 2434948.412 51430.08097 38208.55467 72173.36112 43247.37541 46353.97851 495471.9107 594600.6792 802857.5417 543500.7447 569838.4002
Threonylleucine 139100.0452 118427.7541 187178.8807 154953.4953 96089.62651 86524.11383 212496.6773 98192.13589 159986.8837 144233.0853 249298.5822 145721.8208 97375.10696 101751.8572 133454.8866 101481.5202 96046.80084 97477.14896 121648.6188 158568.8226 224967.0087 155148.3507 100323.2039 114796.1089 170168.9381 148802.3851 75949.84737 137304.6447 139747.729 127463.6266 446763.6519 430749.0339 261983.0567 249526.2822 416653.826 397018.2617 400867.3303 424780.2342 500452.4104 533822.5317 35966.07617 25380.51244 52042.27935 40644.42965 26841.64725 2521708.368 2527336.57 2448769.17 2406360.557 2448228.837
dioncophylline C 652006.377 362381.0199 1127692.151 1122305.63 719957.8793 703551.2661 351473.5927 361303.1059 777148.1128 617343.5615 1008319.307 896900.8521 468009.2761 399048.1933 859629.7348 551464.2066 600016.2847 671088.0532 625969.6653 508437.1084 647296.5613 614611.773 717120.8841 463704.9094 785564.7245 924574.9435 514566.0171 462516.1583 603152.9975 670297.613 1726347.667 1691847.74 1853675.549 1871560.931 1001652.029 821640.3023 1444461.181 2061417.479 1085050.78 773444.6055 26642.11241 45745.19536 30179.0135 34684.93752 31046.32933 396684.0881 343493.3138 232853.3422 282415.1251 288164.1865
5460894 676443.7947 686164.7626 815007.9688 774684.2982 704167.9362 705203.0789 679169.1082 595772.4628 485377.5296 385801.0961 596013.6172 429922.1917 561483.5324 475061.9882 404564.1041 319050.1343 214201.362 146595.9703 268926.3464 292470.046 1102772.724 734357.1061 778702.2734 543599.7393 719784.951 823877.819 635212.8956 498246.6585 437535.0713 513625.5632 1473722.746 1406555.721 1464085.592 1299872.89 2140014.239 1883285.277 2131175.82 1985047.175 2076813.343 2096600.483 15055.11598 22814.16959 16467.45579 18487.51997 16505.618 131713.5028 147742.6031 280265.5109 249683.2715 288619.2036
5-(2,5-dihydroxyhexyl)oxolan-2-one 1016244.429 1106830.491 592610.1067 431894.982 653503.1572 741188.0824 660116.0739 554242.1639 136185.3312 431757.1897 1198434.385 992028.0138 945030.4664 424891.1625 273561.9069 686237.2026 750465.1998 154107.0337 691595.1926 514393.7483 1378900.105 1074052.04 162511.4638 139517.8294 299852.3023 389596.2465 473805.4297 183227.3273 290394.33 633805.7795 978680.4298 2128878.492 321421.4283 408994.2939 1082815.613 741134.2882 260827.0385 274802.1696 1430383.3 288598.267 59050.01236 149236.9429 51346.03634 82401.75546 53293.77864 942267.3694 312013.2628 199951.5194 199951.5194 479903.4527
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name FISh.Coverage Calc..MW RT.[min] inChIKey mzCloudId ChemSpider HMDb KEGG PubChem
Creatinine 31.15 113.05907 1.551 DDRJAANPRJIHGJ-UHFFFAOYSA-N 13 568 HMDB00562 C00791 588
Phenylacetylglycine 33.33 193.07364 7.213 UTYVDVLMYQPLQB-UHFFFAOYSA-N 540 61452 HMDB00821 C05598 68144
L-(-)-Methionine 54.05 149.05104 1.823 FFEARJCKVFRZRR-BYPYZUCNSA-N 1544 5907 HMDB00696 C00073 6137
Dipropylene glycol dimethyl ether 50 162.12536 8.257
(2Z)-3-(1,3-Benzodioxol-5-yl)acrylaldehyde 24 176.04739 7.712
Hippuric acid 26.32 179.05803 6.749 QIAFMBKCNZACKA-UHFFFAOYSA-N 439 451 HMDB00714 C01586 464
D-Lactose monohydrate 45.45 342.1159 1.591
L-Phenylalanine 55.56 165.07888 4.624 COLNVLDHVKWLRT-QMMMGPOBSA-N 8 5910 C00079 6140
(2E)-3-(3-Hydroxyphenyl)acrylaldehyde 21.3 148.05242 4.62
1721512 45.45 115.0635 2.567
7-Methylguanine 23.33 165.06499 2.529 FZWGECJQACGGTI-UHFFFAOYSA-N 276 10883 HMDB00897 C02242 11361
Zalcitabine 28.97 211.09557 1.663 WREGKURFCTUGRC-POYBYMJQSA-N 1942 22498 HMDB15078 C07207 24066
Kynurenic acid 20 189.04246 6.012 HCZHHEIFKROPDY-UHFFFAOYSA-N 458 3712 HMDB00715 C01717 3845
6-Methylquinoline 18.29 143.07341 9.862 LUYISICIYVKBTA-UHFFFAOYSA-N 2933 6792 HMDB33115 7059
2'-Deoxycytidine 45.95 227.09048 2.007
N-(tert-Butoxycarbonyl)-L-leucine 61.54 231.14695 5.474
Pipecolic acid 46.15 129.07903 1.712 HXEACLLIILLPRG-UHFFFAOYSA-N 548 826 849
Cytosine 40 111.04354 2.009 OPTASPLRGRRNAP-UHFFFAOYSA-N 365 577 HMDB00630 C00380 597
DL-Tryptophan 51.43 204.08971 5.892 QIVBCDIJIAJPQS-UHFFFAOYSA-N 415 1116 C00806 1148
trans-3-Indoleacrylic acid 21.21 187.06329 5.916 SXOUIMVOMIGLHO-AATRIKPKSA-N 928 10607876 HMDB00734 5375048&
5-Methylcytosine 50 125.059 2.64 LRSASMSXMSNRBT-UHFFFAOYSA-N 263 58551 HMDB02894 C02376 65040
Nicotinuric acid 27.59 180.05334 6.158 ZBSGKPYXQINNGF-UHFFFAOYSA-N 520 61774 HMDB03269 C05380 68499
D-PANTOTHENIC ACID 69.81 219.11053 5.37 GHOKWGTUZJEAQD-ZETCQYMHSA-N 536 6361 HMDB00210 C00864 6613
Xanthurenic acid 10.71 205.03744 5.702 FBZONXHGGPHHIY-UHFFFAOYSA-N 789 5497 HMDB00881 C02470 5699
5-Aminovaleric acid 53.57 117.07919 1.659 JJMDCOVWQOJGCB-UHFFFAOYSA-N 251 135 HMDB03355 C00431 138
4193 39.62 100.05265 1.667
Isoprenaline 23.7 211.12072 2.894 JWZZKOKVBUJMES-UHFFFAOYSA-N 2918 3647 C07056 3779
Adenosine 51.85 267.0966 4.731 OIRDTQYFTABQOQ-KQYNXXCUSA-N 297 186 HMDB00050 C00212 60961
1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione 27.59 194.08018 6.544
5-methyldeoxycytidine 40.91 241.10611 2.648 LUCHPKXVUGJYGU-XLPZGREQSA-N 1412 389065 C03592 440055
Citric acid 19.29 192.02685 1.797 KRKNYBCHXYNGOX-UHFFFAOYSA-N 352 305 HMDB00094 C00158 311
ornithinoalanine 46.05 219.12185 2.286
5-(N,N-Dimethylcarbamimidamido)-2-oxopentanoic acid 55.47 201.11131 2.287
Acetylarginine 70.27 89.08325 1.542 SNEIUMQYRCDYCH-UHFFFAOYSA-N 4035 92866 102807
Valine 52.63 117.07914 1.49
N,N-Diethylethanolamine 38.89 117.1155 1.675 BFSVOASYOCHEOV-UHFFFAOYSA-N 2816 13842001 HMDB33971 7497
Pro-tyr 50 278.12647 5.466
L-Isoleucine 55.07 131.09466 2.062 AGPKZVBTJJNPAG-WHFBIAKZSA-N 2244 6067 HMDB00172 C00407 6306
3-Methylcyclopentene 16.39 82.07865 4.132
Cyclohexylamine 22.95 99.10522 4.18 PAFZNILMFXTMIY-UHFFFAOYSA-N 7281 7677 HMDB31404 C00571 7965
N6-Me-Adenosine 20.83 281.11221 2.116 VQAYFKKCNSOZKM-UHFFFAOYSA-N 10245 1798 1869
6-Methyl[1,2,4]triazolo[4,3-b]pyridazin-8-ol 10.94 150.05426 3.359 PQKCWHQSKRXSPN-UHFFFAOYSA-N 4332 10437318
Cyanohydroxy butene 40.23 97.05317 2.616
4-Pyridoxic acid 33.33 183.05312 3.796 HXACOUQIXZGNBF-UHFFFAOYSA-N 1 6467 HMDB00017 C00847 6723
1-(beta-D-ribofuranosyl)thymine 25 258.08496 1.673
1-(3-Hydroxypropyl)-2-azetidinecarboxylic acid 33.87 159.08949 5.19
4-Amino-3-hydroxybenzoic acid 29.21 153.04246 3.15 NFPYJDZQOKCYIE-UHFFFAOYSA-N 4992 121227 137566
2-Hydroxyethylclavam 38.78 157.07392 5.14
glu-leu 62.5 260.13706 5.444
N-Acetyl-L-leucine 48.15 173.10514 7.324 WXNXCEHXYPACJF-ZETCQYMHSA-N 512 1918 HMDB11756 C02710 70912
val-asn 58.06 231.12178 3.049
5-Nitrilonorvaline 26.32 128.0585 1.743
4-Guanidinobutyric acid 55.26 145.08513 1.755 TUHVEAJXIMEOSA-UHFFFAOYSA-N 233 486 HMDB03464 C01035 500
Aminohippuric acid 13.76 194.069 6.073 HSMNQINEKMPTIC-UHFFFAOYSA-N 223 2063 HMDB01867 2148
WKK 52.44 230.13775 2.048
N-Acetylnorvaline 47.14 159.08947 5.93 BSYFPUSAWVWWDG-UHFFFAOYSA-N 1373 270612 306106
2271703 59.72 231.11061 6.434
Leucylproline 61.29 228.14729 5.864 VTJUNIYRYIAIHF-IUCAKERBSA-N 468 3196828 3977067
a-Lactose 54.84 359.14244 1.593
1774244 36.65 173.1164 3.255
N-Acetylvaline 33.33 159.08946 6.112 IHYJTAOFMMMOPX-UHFFFAOYSA-N 1365 198159 227752
N-acetyl-N-hydroxy-L-ornithine 38.89 190.09531 3.36
L-Tyrosine 37.84 181.07387 2.307 OUYCCCASQSFEME-QMMMGPOBSA-N 2255 5833 HMDB00158 C00082 6057
(E)-p-coumaric acid 18.03 164.04733 2.325 NGSWKAQJJWESNS-ZZXKWVIFSA-N 539 553148 HMDB02035 C00811 637542
pro-phe 40.6 262.13137 6.678
Serotonin 12.73 176.09501 4.675 QZAYGJVTTNCVMB-UHFFFAOYSA-N 123 5013 HMDB00259 C00780 5202
5-Hydroxypyrazinecarboxamide 10.17 139.03786 5.555
9-Oxononanoic acid 68.97 172.10988 8.536
histidinol 33.33 141.09015 2.979
Diethylene glycol 50 106.06325 8.257
AL9450000 33.33 84.06923 17.172
Inosine 56.25 268.08053 3.838 UGQMRVRMYYASKQ-KQYNXXCUSA-N 1234 5799 HMDB00195 C00294 6021
QV1MVO1R 29.03 209.06881 5.562
epsilon-Caprolactone 35 114.06818 6.756 PAPBSGBWRJIAAV-UHFFFAOYSA-N 7295 9972 10401
N(tau)-Methyl-L-histidine 46.15 169.08506 2.938
3391 43.14 138.06803 6.664 KBSVBCHYXYXDAG-UHFFFAOYSA-N 3313 55447 HMDB29563 61527
Boc-Asn-ONp 30.43 353.12216 5.001
Hypoxanthine 40.74 136.0385 3.828 FDGQSTZJBFJUBT-UHFFFAOYSA-N 441 768 HMDB00157 C00262 790
N-Acetyltyramine 48.39 179.09435 6.659 ATDWJOOPFDQZNK-UHFFFAOYSA-N 7922 108052 121051
Urocanic acid 43.75 138.04292 1.774 LOIYMIARKYCTBW-OWOJBTEDSA-N 770 643824 HMDB00301 C00785 736715
Lys-Pro 43.72 243.15715 1.603
norketamine 28.21 223.07684 7.004 BEQZHFIKTBVCAU-UHFFFAOYSA-N 851 110322 123767
Kanosamine 53.85 161.0687 1.702 FOEXHEVNPRRHDY-SLPGGIOYSA-N 6234 144368 164683
Acetyl-L-methionine 48.39 191.06147 6.086 XUYPXLNMDZIRQH-LURJTMIESA-N 1377 395338 C02712 448580
4-[2-(2-methylphenyl)-2-oxoethyl]benzamide 27.59 253.10582 7.219
N-Acetylhistamine 34.62 153.09018 1.737 XJWPISBUKWZALE-UHFFFAOYSA-N 316 62805 HMDB13253 C05135 69602
Aceglutamide 46.15 188.07962 1.721 KSMRODHGGIIXDV-YFKPBYRVSA-N 496 158492 182230
Tetramethylurea 28.57 116.0952 6.279
9-Anthroic acid 15.79 222.06777 11.4
N4-Acetylcytidine 19.05 285.09597 5.281
Indole-3-acetic acid 18 175.06312 8.798 SEOVTRFCIGRIMH-UHFFFAOYSA-N 445 780 HMDB00197 C00954 802
3-Nonanon-1-ol 60 158.13063 8.6
DL-Carbidopa 23.81 226.09529 5.105
Adenosine 5'-monophosphate 47.37 347.06283 1.79 UDMBCSSLTHHNCD-KQYNXXCUSA-N 252 5858 HMDB00045 C00020 6083
Prolylleucine 53.85 228.14719 1.884 ZKQOUHVVXABNDG-IUCAKERBSA-N 559 392116 444109
1,4-Dihydro-4-imino-1-β-D-ribofuranosyl-3-pyridinecarboxylic acid 30.43 270.08501 4.503
4-Hydroxyprolylvaline 51.67 230.12669 4.962
Thiorphan 41.03 253.07697 8.789
5-Hydantoinpropionic acid 36.07 172.04834 2.544
4-(2-Aminoethyl)phenyl β-D-glucopyranosiduronic acid 62.5 313.11586 1.749
Nicotinamide 23.64 122.04815 2.593 DFPAKSUCGFBDDF-UHFFFAOYSA-N 517 911 HMDB01406 C00153 936
Pyridoxine 16.92 169.0738 2.343 LXNHXLLTXMVWPM-UHFFFAOYSA-N 570 1025 HMDB00239 C00314 1054
1-{[(3S,4S,5R)-2,3,4-Trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}-2-pyrrolidinecarboxylic acid (non-preferred name) 48.48 277.11562 1.665
Succinyladenosine 36.78 383.10738 5.512
1-Methylimidazoleacetic acid 63.16 140.05854 2.687 ZHCKPJGJQOPTLB-UHFFFAOYSA-N 491 68319 HMDB02820 C05828 75810
Creatine 38.71 131.06949 1.615 CVSVTCORWBXHQV-UHFFFAOYSA-N 357 566 HMDB00064 C00300 586
LNK 56.25 188.11594 1.599
Phenylisocyanate 33.33 119.03726 6.073
Methyl 2,3-dihydro-3-hydroxy-2-oxo-1H-indole-3-acetate 30 221.06914 6.483
albutoin 20 212.09927 1.648
Isovalerylglutamic acid 46.43 231.1106 6.539
5-Methylcytidine 31.11 257.10101 3.061
N6-threonylcarbamoyladenosine 41.03 412.13389 6.092
3955 75 140.12015 8.599
Prolylglycine 27.78 172.08472 1.698 RNKSNIBMTUYWSH-YFKPBYRVSA-N 558 4932143 6426709
3-Ureidopropionic acid 30.99 132.05346 1.743 JSJWCHRYRHKBBW-UHFFFAOYSA-N 221 109 HMDB00026 C02642 111
5-guanidino-3-methyl-2-oxopentanoic acid 70.45 187.09564 1.753
L-Glutaminyl-L-Leucine 54.93 259.15243 5.104
Meglutol 35.79 162.05263 1.587 NPOAOTPXWNWTSH-UHFFFAOYSA-N 229 1600 HMDB00355 C03761 1662
delta-guanidinovaleric acid 57.14 159.10074 2.543
3477 49.33 240.14711 3.26 VQDBNKDJNJQRDG-UHFFFAOYSA-N 2368 4679 C07807 4845
Vigabatrin 66.67 129.07903 5.296 PJDFLNIOAUIZSL-UHFFFAOYSA-N 3554 5463 HMDB15212 C07500 5665
4-Acetamidobutanoic acid 54.78 145.07392 3.033 UZTFMUBKZQVKLK-UHFFFAOYSA-N 222 17180 HMDB03681 C02946 18189
Triacetin 24 218.07882 7.151
gamma-Aminobutyric acid 29.41 103.06364 1.502 BTCSSZJGUNDROE-UHFFFAOYSA-N 796 116 HMDB00112 C00334 119
Bis(methylbenzylidene)sorbitol 50 386.17247 11.574 WOOQSKAMMPIQIW-HCXPZJNHSA-N 7439 90474944
(2E,4Z)-Heptadienal 21.54 110.07325 7.867
(+)-Australine 44.82 189.10004 3.56
(3R)-3-[(3R,5S)-7-Oxo-4-oxa-1-azabicyclo[3.2.0]hept-3-yl]seryl-(3S)-3-[(3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-3-yl]serine 22.92 414.13838 2.509
N-Acetyl-L-carnosine 64.79 268.11687 1.736
Biopterin 32.35 237.08613 2.681 LHQIJBMDNUYRAM-UHFFFAOYSA-N 268 2288 HMDB00468 C06313 2380
Thymine 26.74 126.04304 3.062 RWQNBRDOKXIBIV-UHFFFAOYSA-N 677 1103 HMDB00262 C00178 1135
LQ1825000 50 127.09981 7.867
Adenosine 3'5'-cyclic monophosphate 33.33 329.05226 4.642 IVOMOUWHDPKRLL-KQYNXXCUSA-N 1344 5851 HMDB00058 C00575 6076
Allantoin 18.18 158.04387 1.601
Picolinamide 15.63 122.04809 1.74
Valylproline 23.17 214.13164 4.763 GIAZPLMMQOERPN-YUMQZZPRSA-N 773 8012993 9837272
N,N-Dimethylglycine 31.82 103.06378 1.558 FFDGPVCHZBVARC-UHFFFAOYSA-N 498 653 HMDB00092 C01026 673
Xanthine 19.61 152.03339 2.36 LRFVTYWOQMYALW-UHFFFAOYSA-N 781 1151 HMDB00292 C00385 1188
DL-Citrulline 40 175.09562 2.535 RHGKLRLOHDJJDR-UHFFFAOYSA-N 1240 9367 HMDB00904 C00327 9750
Tetrahydro-5-oxo-2-furanacetic acid 28.98 144.04234 1.603
Uric acid 30.28 168.02822 2.124 LEHOTFFKMJEONL-UHFFFAOYSA-N 753 1142 HMDB00289 C00366 1175
NP-019374 65.96 184.10989 7.745
Hexanal 24.07 100.08788 8.258
Imidazol-4-one-5-propionic acid 32.56 156.05344 1.754
pro-trp 30.85 301.14245 6.943
7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid 26.72 298.19297 11.91
N-Acetyl-6-oxo-L-norleucine 61.54 187.08444 1.651
2-Methylthiazolidine 24 103.04588 1.822
(2S)-2-Amino-8-hydroxyoctanoic acid 59.68 175.12024 1.731
Pro-Hyp 41.18 228.11081 1.609
N-acetyl-LL-2,6-diaminopimelic acid 52.31 232.10574 1.95
Valylglutamine 62.86 245.13731 1.707
6-[(1R,2S)-1,2-Dihydroxypropyl]-3,4-dihydro-2,4-pteridinediol 31.75 240.08579 5.065
Valylvaline 68.92 216.14669 1.731
4230434 50.85 128.09512 1.712
5,5-Dimethyl-4-(3-oxobutyl)dihydro-2(3H)-furanone 54.55 184.10984 9.101
5-guanidino-2-oxopentanoic acid 59.09 173.08004 1.67
N-Phenylacetylglutamine 34.62 264.11077 6.738 JFLIEFSWGNOPJJ-JTQLQIEISA-N 541 83292 HMDB06344 C04148 92258
7098783 20.83 278.12667 6.982 UWVQIROCRJWDKL-UHFFFAOYSA-N 3381 48518 C18753 53735
Piracetam 44.68 142.07426 2.362 GMZVRMREEHBGGF-UHFFFAOYSA-N 2369 4677 4843
N2-Dimethylguanosine 47.62 311.12273 5.571
N,N'-Diethylthiourea 16.67 132.07212 7.219
L-Glutamic acid 34.72 147.05302 1.565 WHUUTDBJXJRKMK-VKHMYHEASA-N 470 30572 HMDB00148 C00025 33032
delta-Valerolactone 29.49 100.05281 5.31
2-Hydroxy-2-(2-oxopropyl)succinic acid 65.45 190.04759 2.125
(2E)-2-Octenal 29.31 126.10473 8.537
Melezitose 21.05 504.16869 1.634 QWIZNVHXZXRPDR-WSCXOGSTSA-N 788 190749 HMDB11730 C08243 92817
Isobutyric acid 20 88.05279 8.257 KQNPFQTWMSNSAP-UHFFFAOYSA-N 2753 6341 HMDB01873 C02632 6590
Phenethylamine 33.33 121.08937 5.586 BHHGXPLMPWCGHP-UHFFFAOYSA-N 1191 13856352 HMDB12275 C05332 1001
indospicine 45.91 173.11639 2.75
2,4-Quinolinediol 21.05 161.04764 7.157 HDHQZCHIXUUSMK-UHFFFAOYSA-N 157 6602 C16716 6864
N3,N4-Dimethyl-L-arginine 44.9 202.1429 1.605
1-Methyluric acid 37.93 182.04394 4.539 QFDRTQONISXGJA-UHFFFAOYSA-N 126 62926 HMDB03099 C16359 69726
Panthenyl ethyl ether 18.18 233.16248 10.6
4-Hydroxyprolylleucine 59.87 244.1421 1.747
Diethanolamine 34.78 105.07929 1.506 ZBCBWPMODOFKDW-UHFFFAOYSA-N 1792 13835604 HMDB04437 8113&
Metalaxyl 34.88 279.14683 7.099 ZQEIXNIJLIKNTD-UHFFFAOYSA-N 72 38839 C10947 42586
Edoxudine 36.21 256.10569 3.74
4-Vinylcyclohexene 19.57 108.09418 8.536
acetylserine 39.13 147.05305 1.816
N8-Acetylspermidine 54.62 187.16834 1.501 FONIWJIDLJEJTL-UHFFFAOYSA-N 503 110264 HMDB02189 C01029 123689
2,6-Dimethylpyrazine 25 108.06885 1.477 HJFZAYHYIWGLNL-UHFFFAOYSA-N 6563 7650 HMDB35248 7938
2'-Deoxyuridine 33.08 228.07447 3.124 MXHRCPNRJAMMIM-SHYZEUOFSA-N 140 620 HMDB00012 C00526 13712
3-[(1S,4R)-4-Hydroxy-2-cyclohexen-1-yl]-L-alanine 65.96 185.10521 7.896
2949 56.34 258.15768 2.02
N-Acetyl-S-2-hydroxyethyl-L-cysteine 51.92 207.05644 1.789
5-Hydroxy-DL-tryptophan 38.46 220.08465 3.095 LDCYZAJDBXYCGN-UHFFFAOYSA-N 254 141 HMDB00472 C01017 144
4,4'-Thiobis(butan-2-one) 11.4 174.07133 6.715
Biotin l-Sulfoxide 20.51 260.083 5.69
2-Acetamidooctanoic acid 53.85 201.13643 9.129
N-Methylhistamine 43.75 125.09543 1.432 PHSPJQZRQAJPPF-UHFFFAOYSA-N 317 888 912
N-Acetylimidoquinone 13.64 149.04768 5.728
Ethyl 3-hydroxybutyrate 18.18 132.07885 5.81 OMSUIQOIVADKIM-UHFFFAOYSA-N 6580 56334 HMDB40409 62572
Otonecine 48 185.10541 1.753
MFCD00025555 57.69 202.13177 1.757
N-Acetyl-L-histidine 50 197.08008 1.602
2-Oxindole 29.41 133.05277 6.549 JYGFTBXVXVMTGB-UHFFFAOYSA-N 616 284794 C12312 321710
d-Valerolactam 32.61 99.06879 5.189
Mevalonolactone 32.65 130.06305 3.376 JYVXNLLUYHCIIH-UHFFFAOYSA-N 492 9999 10428
2H-Pyran 18.18 82.04229 6.119
PEG n7 20.31 326.19386 6.41 XPJRQAIZZQMSCM-UHFFFAOYSA-N 1821 72017 79718
anticapsin 32 199.08442 3.843
1,4,5-Trihydroxy-5-hydroxymethyl-2-methoxycyclohex-1-en-3-one 27.94 204.06353 6.388
(1R,4aS)-7-(2-Hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid 30.26 330.18275 10.66 MXPXAZNVQUWDFH-ODFWGIBRSA-N 7786 72550682
phenacemide 30.56 178.07417 5.352
NJ5000000 19.74 185.11639 5.06
Dihyroxy-1H-indole glucuronide I 10.97 325.0797 5.837
L-Kynurenine 48.78 208.0847 4.58 YGPSJZOEDVAXAB-QMMMGPOBSA-N 478 141580 HMDB00183 C00328 161166
Taurine 11.9 125.01471 2.906 XOAAWQZATWQOTB-UHFFFAOYSA-N 654 1091 HMDB00251 C00245 1123
2-formylphenylformamide 27.91 149.04774 6.378
1-Methylinosine 44.83 282.0963 5.09
cyproheptadine 11.76 287.16605 5.271 JJCFRYNCJDLXIK-UHFFFAOYSA-N 2010 2810 HMDB14578 C06935 2913
Droxidopa 17.65 213.0638 5.905
Amoxicillin 14.29 365.10428 6.076 LSQZJLSUYDQPKJ-NJBDSQKTSA-N 1882 31006 HMDB15193 C06827 33613
Oxepanone 45.45 114.06835 5.802 PAPBSGBWRJIAAV-UHFFFAOYSA-N 7295 9972 10401
2-Quinolinecarboxylic acid 11.11 173.04768 6.381 LOAUVZALPPNFOQ-UHFFFAOYSA-N 1390 6857 HMDB00842 C06325 7124
Deferiprone 25 139.06333 5.13
4-methyl-5-nitrocatechol 13.58 169.03748 5.043
ascopyrone M 29.73 144.04233 6.047
MFCD10024834 41.18 130.11064 1.653 KLZGKIDSEJWEDW-UHFFFAOYSA-N 514 109095 HMDB02064 C02714 122356
ile-phe 43.42 278.16272 7.241
pyroglutamylglycine 44.79 186.06389 1.577
3-Hydroxy-3-methyl-2,3-dihydro[1,3]thiazolo[3,2-a]indole-9-carbaldehyde 17.44 233.05071 6.75
1-arachidonoyl-sn-glycero-3-phosphoethanolamine 80.85 501.28511 12.934
D-(+)-Pipecolinic acid 40.91 129.07899 2.052 HXEACLLIILLPRG-RXMQYKEDSA-N 1782 643442 HMDB05960 736316
DL-Lysine 42.31 146.10558 1.351 KDXKERNSBIXSRK-UHFFFAOYSA-N 482 843 C16440 866
Sulcatol 29.82 128.12037 6.983 OHEFFKYYKJVVOX-UHFFFAOYSA-N 2606 19533 C07288 20745
3-Methylxanthine 9.52 166.04811 8.167 GMSNIKWWOQHZGF-UHFFFAOYSA-N 217 63805 HMDB01886 C16357 70639
Thymidine 47.73 242.09016 5.109 IQFYYKKMVGJFEH-XLPZGREQSA-N 1230 5585 HMDB00273 C00214 5789
pentoxyl 35.29 156.05355 1.604
(4E)-2-Amino-3-oxo-4-undecenoic acid 51.95 213.13624 8.992
PEG n8 26.42 370.21993 6.614 GLZWNFNQMJAZGY-UHFFFAOYSA-N 1822 71135 78798
n-Hexanamide 35.14 115.09986 1.634
ala-ile 51.14 202.13166 7.151
NP-016455 42.86 242.12646 6.637
4-O-Acetyl-2-deoxy-2-[(Z)-(1-hydroxyethylidene)amino]-alpha-D-mannopyranose 42.86 263.10022 2.292
Nicotinic acid 18.52 123.03224 1.875 PVNIIMVLHYAWGP-UHFFFAOYSA-N 519 913 HMDB01488 C00253 938
(E)-Aconitic Acid 20.99 174.0165 2.052 GTZCVFVGUGFEME-HNQUOIGGSA-N 350 392201 HMDB00958 C02341 444212
Clomazone 11.01 239.0711 9.622 KIEDNEWSYUYDSN-UHFFFAOYSA-N 50 49469 C11095 54778
4-Hydroxy-6-methyl-2-pyrone 32.73 126.03176 6.064 NSYSSMYQPLSPOD-UHFFFAOYSA-N 1754 10229807 C02752 54675757
L-Prolinamide 17.07 114.07938 1.508
Val-pro 41.51 214.13173 1.986
2377 24.32 174.08917 7.725 DKMROQRQHGEIOW-UHFFFAOYSA-N 6582 13865630 HMDB33838 31249
Adenine 12.99 135.05425 4.733 GFFGJBXGBJISGV-UHFFFAOYSA-N 296 185 HMDB00034 C00147 190
(4R,5R)-2,3,4,5-Tetrahydroxy-5-(hydroxymethyl)-2-cyclohexen-1-one 52.27 190.04766 2.421
AAMU 42.62 198.07521 1.579
3-(2,4-Dihydroxy-3,5-dimethoxyphenyl)propanoic acid 10.14 242.08013 8.304
1-nonanoic acid 45.71 158.13061 8.38 FBUKVWPVBMHYJY-UHFFFAOYSA-N 2893 7866 HMDB00847 C01601 8158
Tris(2-butoxyethyl) phosphate 32.26 398.24304 14.553 WTLBZVNBAKMVDP-UHFFFAOYSA-N 934 6292 C14446 6540
2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose 37.5 246.12151 5.828
PEG n6 23.14 282.16766 6.16 IIRDTKBZINWQAW-UHFFFAOYSA-N 1820 16521 17472
Pro-Pro 25.35 212.11606 1.961
Crotanecine 39.73 171.08947 5.945
indol-2-one 9.76 131.03719 5.731
Ethyl lactate 33.03 118.06329 4.431
α-N-Acetylcitrulline 63.03 217.10614 1.995
1-Piperideine 40 83.07391 1.712
Vanillyl alcohol 20.27 154.06305 3.533 ZENOXNGFMSCLLL-UHFFFAOYSA-N 6572 56139 HMDB32012 C06317 62348
Guaifenesin 25.29 198.08907 7.694 HSRJKNPTNIJEKV-UHFFFAOYSA-N 2176 3396 HMDB04998 3516
2-hydroxysebacic acid 50.79 218.11554 7.43
Cytidine 19.72 243.08524 1.753 UHDGCWIWMRVCDJ-XVFCMESISA-N 364 5940 HMDB00089 C00475 6175
(2R,3S)-3-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid 50 185.10517 6.46
glutaral 24.39 100.05262 7.144
Phosphoric acid 10 97.9772 1.262
2-Methyl-3-phenylpropyl hydrogen sulfate 9.62 230.06113 5.776
Proxyphylline 12.31 238.10641 5.355
N-{3-[(4-Acetamidobutyl)amino]propyl}acetamide 44.44 229.1789 2.377
US1840000 13.89 108.06882 1.444
(1E)-N-Hydroxy-4-(methylsulfanyl)-1-butanimine 16.67 133.05617 5.552
2-Acetyl-4-methylpyridine 18.18 135.06824 5.411
1733342 21.43 110.10987 6.982
1-(3a-Hydroxy-5-methoxy-3,3a,8,8a-tetrahydropyrrolo[2,3-b]indol-1(2H)-yl)ethanone 18.18 248.116 6.054
Methyl 2-[(2-methoxy-2-oxoethyl)amino]acetate 55.56 161.06874 2.209 VNYJDSJLCWDYJK-UHFFFAOYSA-N 4223 379348 428827
(1S,2R)-3-(4-Chlorophenyl)-3,5-cyclohexadiene-1,2-diol 39.71 222.04473 8.434
CYCLO(-SER-TYR) 54.76 250.09528 7.403
NP-001346 38 297.08949 6.242
1,2,3,4-Tetramethyl-1,3-cyclopentadiene 29.63 122.10966 8.602 VNPQQEYMXYCAEZ-UHFFFAOYSA-N 3247 121802 138163
(2Z)-2-Ethyl-2-heptenal 37.35 140.12011 9.766
2'-Deoxysepiapterin 45.95 221.09124 6.229
2,3-Diaminosalicylic acid 14.29 168.05341 5.188
Lotaustralin 31.58 261.12104 2.003
n-heptanoic acid 27.27 130.09959 6.633 MNWFXJYAOYHMED-UHFFFAOYSA-N 2836 7803 HMDB00666 C17714 8094
(5E)-2-[(Carboxymethyl)amino]-5-octenoic acid 32.65 215.11589 4.88
Ureidopropionic acid 28.24 132.05259 1.599 JSJWCHRYRHKBBW-UHFFFAOYSA-N 221 109 HMDB00026 C02642 111
3-Tropanol 41.09 141.11537 5.19
6-[(6-Aminohexanoyl)amino]hexanoic acid 43.43 244.17854 6.869
L-Glutathione oxidized 44.3 612.15147 2.017 YPZRWBKMTBYPTK-BJDJZHNGSA-N 471 58835 C00127 65359
Histamine 24.27 111.07989 15.626 NTYJJOPFIAHURM-UHFFFAOYSA-N 1350 753 HMDB00870 C00388 774
5-methylthioribose 37.68 180.04559 1.705
Triisopropanolamine 40.21 191.1521 1.82 SLINHMUFWFWBMU-UHFFFAOYSA-N 2688 23121 24730
2'-deoxymugineic acid 34.65 304.12701 5.847
Phthalic acid 21.15 166.02659 6.556 XNGIFLGASWRNHJ-UHFFFAOYSA-N 875 992 HMDB02107 C01606 1017
Pentifylline 12.12 264.15736 7.741
4-Imidazolemethanol 11.76 98.0481 1.539
Homo-L-arginine 56 188.12725 1.537
3-Amino-2-piperidinone 36.44 114.07948 2.673
1H-Benzimidazol-5-ol 12.9 134.048 6.159
Bethanidine 19.61 177.1266 6.081
Methylimidazoleacetic acid 36.96 140.05849 1.959 ZHCKPJGJQOPTLB-UHFFFAOYSA-N 491 68319 HMDB02820 C05828 75810
Isoputreanine 51.85 160.12112 1.491
IN00260 21.74 388.11541 9.2
6-Oxo-pipecolinic acid 56.52 143.05826 6.085
L-Theanine 47.18 174.10046 2.063
IN00105 31.65 164.05869 5.126 PETSAYFQSGAEQY-UHFFFAOYSA-N 2279 10216 HMDB42006 C01526 10666
3-Ethylphenol 13.33 122.07264 9.017
THTA 42.72 146.04017 4.113
Uracil 26.53 112.02736 1.818 ISAKRJDGNUQOIC-UHFFFAOYSA-N 2531 1141 HMDB00300 C00106 1174
Harmalol 10.87 200.09505 8.871
2,6-Diamino-4-methyleneheptanedioic acid 47.62 202.09525 2.048
N-Stearoyltyrosine 35.71 447.33439 12.978
2,2'-Iminodipropan-1-ol 36.62 133.11044 1.626
PEG-4 14.58 194.11547 5.331
NP-020082 38.46 154.063 7.384
His-pro 36.71 252.12085 5.837
2-Methyl-4-quinolinol 15.38 159.06837 4.649
1726196 42.37 174.06392 1.695 HXFOXFJUNFFYMO-BYPYZUCNSA-N 1384 90090 HMDB06028 99715
9-(alpha-D-glucosyl)dihydrozeatin 20.69 383.18018 3.153
L-Glutathione (reduced) 50 307.0835 1.809 RWSXRVCMGQZWBV-WDSKDSINSA-N 472 111188 HMDB00125 C00051 124886
DL-Mevalonic acid 30.3 148.07351 2.404 KJTLQQUUPVSXIM-UHFFFAOYSA-N 1338 436 HMDB00227 449
oxamniquine 13.11 279.15813 3.497
Tyramine 40 137.08409 5.134 DZGWFCGJZKJUFP-UHFFFAOYSA-N 1758 5408 HMDB00306 C00483 5610
6-Deoxy-3-O-methyl-beta-D-galactopyranose 40.11 178.08419 4.397
Caprolactam 46.55 113.08427 6.146 JBKVHLHDHHXQEQ-UHFFFAOYSA-N 2867 7480 C06593 7768
L-gamma-Glutamyl-L-leucine 61.59 260.13705 5.085
Anthranilic acid 23.08 137.04762 6.123 RWZYAGGXGHYGMB-UHFFFAOYSA-N 113 222 HMDB01123 C00108 227
Ne-Acetyllysine 73.08 188.11596 2.005 DTERQYGMUDWYAZ-ZETCQYMHSA-N 501 83801 HMDB00206 C02727 92832
b-Angelica lactone 20.97 98.03715 2.592
N-(1H-Pyrrol-2-ylcarbonyl)glycine 35.14 168.05336 1.564
(2S)-2-Amino-4-hexynoic acid 44.44 127.06336 1.738
8-(3-Heptyl-2-oxiranyl)-1-hydroxy-4,6-octadiyn-3-one 39.62 276.17228 10.633
Monoethyl malonic acid 19.01 132.04236 4.212 HGINADPHJQTSKN-UHFFFAOYSA-N 1247 63783 HMDB00576 70615
EJ4025000 22.58 158.1419 5.157 YGJHZCLPZAZIHH-UHFFFAOYSA-N 3403 12954 C19277 13542
D-Erythronolactone 15.34 118.02688 2.504
4-ACETAMIDOBUTYRIC ACID 58.45 145.07379 1.622 UZTFMUBKZQVKLK-UHFFFAOYSA-N 222 17180 HMDB03681 C02946 18189
(2S)-2-Piperidinecarboxamide 58.97 128.09523 15.745
S-Adenosylhomocysteine 24 384.12145 3.325 ZJUKTBDSGOFHSH-WFMPWKQPSA-N 592 388301 HMDB00939 C00021 439155
asp-leu 62.5 246.12131 5.498
N-(3-Carboxypropyl)glutamine 48.39 232.1081 1.876
Sebacic acid 54.41 202.12047 9.081 CXMXRPHRNRROMY-UHFFFAOYSA-N 916 5004 HMDB00792 C08277 5192
N-[(2S)-2-Hydroxypropanoyl]methionine 60 221.07231 4.934
(1S,4S,5R,9R,13S)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0Âa,Âaâ°.0â´,âa]hexadec-10-ene-5-carboxylic acid 38.46 300.20862 12.65
Ketamine 30.11 237.09178 7.136 YQEZLKZALYSWHR-UHFFFAOYSA-N 1062 3689 3821
spermidine 34.62 145.15792 1.237 ATHGHQPFGPMSJY-UHFFFAOYSA-N 9 1071 HMDB01257 C00315 1102
Volkenin 16.09 287.10066 5.82
Leucyltryptophan 43.94 317.17373 7.455
1,4a-dimethyl-9-oxo-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid 34.15 314.1879 13.713
Dehydronorketamine 40.38 221.06066 6.734 BXBPJMHHWPXBJL-UHFFFAOYSA-N 2999 142954 162835
Dihydrouridine 24.24 246.08501 1.828
NP-018661 60.98 142.0994 7.527
Alanylclavam 41.86 200.07968 1.966
1-(Methylnitrosoamino)-4-(3-pyridinyl)-1,4-butanediol 25.64 225.11123 4.617
Cyprodenate 45.45 227.1884 10.956
(+)-Riboflavin 34.69 376.13782 6.769
5-Amino-6-(4-hydroxybutanoyl)-2,2-dimethyl-2,3-dihydro-4H-chromen-4-one 17.82 277.13204 7.246
7-Octene-3,5-diyn-1-ol 36.84 120.05773 6.662
Nadolol 37.21 309.19379 8.624 VWPOSFSPZNDTMJ-UCWKZMIHSA-N 2403 35815 39147
2-[(Carboxymethyl)amino]-7-octenoic acid 56.07 215.11575 6.188
met-pro 36.21 246.10359 5.349
2,5-Furandicarboxylic acid 11.88 156.00582 2.12
Acetanilide 17.99 135.06834 2.305 FZERHIULMFGESH-UHFFFAOYSA-N 637 880 HMDB01250 C02558 904
Hopantenic acid 31.58 233.12633 6.195
phe-lys 47.51 293.17384 5.229
Desthiobiotin 67.27 214.13157 7.384 AUTOLBMXDDTRRT-UHFFFAOYSA-N 384 623 HMDB03581 C01909 643
Glycocyamine 20.31 117.05402 1.519 BPMFZUMJYQTVII-UHFFFAOYSA-N 434 743 HMDB00128 C00581 763
WMH 42.11 472.18918 6.189
2-Oxo-5-pentyltetrahydro-3-furancarboxylic acid 40.68 200.10485 7.424
Glycidyl methacrylate 9.92 142.06564 9.857 VOZRXNHHFUQHIL-UHFFFAOYSA-N 7279 7549 7837
HIAA 26 191.05821 7.346 DUUGKQCEGZLZNO-UHFFFAOYSA-N 256 1760 HMDB00763 C05635 1826
(1R,2S)-1-(7,8-Dihydro-6-pteridinyl)-1,2-propanediol 12.99 208.09473 5.28
Cyclo(leucylleucine) 51.72 226.16796 6.184
Dopamine 16.33 153.07637 2.163 VYFYYTLLBUKUHU-UHFFFAOYSA-N 4 661 HMDB00073 C03758 681
Pinocembrin 44.44 256.0733 11.712 URFCJEUYXNAHFI-UHFFFAOYSA-N 7748 208593 HMDB30808 238782
Aprobarbital 34.88 210.10014 7.443 UORJNBVJVRLXMQ-UHFFFAOYSA-N 2900 6221 HMDB15441 C07826 6464
3-Isopropenylpentanedioic acid 51.47 172.07361 7.383
val-phe 56.41 264.14711 4.641
2,4-Dimethyladipic acid 41.51 174.08918 7.612
N-(Carboxyacetyl)phenylalanine 37.5 251.07926 7.037
6,7-Dihydro-3H-purine-2,6-diamine 15.69 152.08241 16.836
Methyl 5-(hydroxymethyl)-3-pyrrolidinecarboxylate 47.62 159.08963 1.748
(6R)-5-Acetamido-4-O-acetyl-3,5-dideoxy-6-[(1R)-1,2,3-trihydroxypropyl]-alpha-L-threo-hex-2-ulopyranosonic acid 44.74 351.11626 1.854
Atagabalin 24.64 185.1415 6.187
1-Pentofuranosyl-2,4(1H,3H)-pyrimidinedione 31.94 244.06937 2.471
gln-phe 43.16 293.13734 5.802
L-(+)-norleucine 51.15 131.09462 1.646 LRQKBLKVPFOOQJ-YFKPBYRVSA-N 1824 9103 HMDB01645 C01933 21236
L-3-nitrotyrosine 18.18 226.05887 3.49
4-[(3-Aminopropyl)amino]butanal 47.62 144.12636 1.898
leucyl-4-hydroxyproline 53.27 244.14205 2.03
Gly-Lys 50.71 203.1269 2.419
(4R,5S,9S,10R,12S,13S)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadecan-10-ol 11.54 284.1621 5.376
L-Alanyl-3-{[(3-carbamoyl-2-oxiranyl)carbonyl]amino}-L-alanine 22.5 288.10669 3.12
3-Hydroxy-2,4,5-pyridinetrimethanol 37.1 185.06875 1.842
Bergenin 30.61 328.0793 5.192
ecgonone methyl ester 38.46 197.10517 8.205
Aminolevulinic acid 30.26 131.05838 2.158 ZGXJTSGNIOSYLO-UHFFFAOYSA-N 250 134 HMDB01149 C00430 137
LU3453000 28.57 84.02153 1.676
MFCD00066435 25.88 116.0476 3.572
2-Dimethylamino-5,6-dimethyl-4-hydroxypyrimidine 40.43 167.10585 1.75
(8E)-10-Hydroxy-8-decenoic acid 51.16 186.12544 8.333
N-glycoloyl-D-mannosaminolactone 25.88 235.07036 5.469
(-)-Corey lactone 25.35 172.07362 5.188 VYTZWRCSPHQSFX-GBNDHIKLSA-N 1202 2006592 2724453
3-Amino-4,7-dihydroxy-8-methylcoumarin 13.79 207.05318 6.634
Ergine 23.24 267.13679 8.334
Putrescine 25.64 88.10019 15.332 KIDHWZJUCRJVML-UHFFFAOYSA-N 3394 13837702 HMDB01414 C02896 1045
5-Ethyl-4-hydroxy-3(2H)-furanone 39.13 128.04743 7.15
(R)-(+)-Kavain 37.1 230.09409 9.195
ANISURIC ACID 25.79 209.06881 6.069
Diethyl malonate 29.27 160.07354 4.437 IYXGSMUGOJNHAZ-UHFFFAOYSA-N 6583 13863636 HMDB29573 7761
2,5-Dipropyl-4-methylthiazole 15.22 183.10792 9.028
4-aminocatechol 18.29 125.04784 3.148
(2Z,4Z,6Z)-2,4,6-Nonatrienal 57.14 136.08879 8.536
perlolyrine 10.87 264.08965 6.618
N-Amidino-L-glutamate 39.25 189.07492 1.854
(2E)-2-[2-(1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)ethyl]but-2-enedioic acid 27.27 316.20365 9.061
gamma-Glutamyl-S-allylcysteine 30.67 290.09366 4.883
4-Ethoxy-m-anisaldehyde 28.1 180.07863 8.121
Cromakalim 19.3 286.1329 11.332
(5S)-3,5-Dihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one 31.43 188.06835 5.187
5,8,12-Trihydroxy-2-oxododecanoic acid 52.54 262.14159 7.963
amtolmetin guacil 10.71 420.17249 3.386
Istamycin C1 12.5 431.27305 6.787
2,6-Dideoxy-3-C-methyl-beta-L-ribo-hexopyranose 41.33 162.08922 5.074
Hydroxytyrosol 17.7 154.06309 7.935
L-(-)-Threonine 19.48 119.05836 1.602 AYFVYJQAPQTCCC-GBXIJSLDSA-N 1826 6051 HMDB00167 C00188 6288
2-sec-Butyl-3-methoxypyrazine 20.37 166.11061 2.821 QMQDJVIJVPEQHE-UHFFFAOYSA-N 6567 453664 HMDB32933 520098
6-(1-Hydroxyethyl)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]hept-3-en-5-one 20.34 186.05287 6.399
(2S,8R)-2-Amino-8-hydroxydecanoic acid 50.6 203.15204 6.108
Succinic anhydride 13.95 100.01644 2.602
1-(3-Amino-3-carboxypropyl)-5-oxoproline 34.94 230.09015 1.759
4-Amino-4-deoxypentopyranose 33.33 149.06951 2.21
DLK 57.34 374.21659 4.975
N-Acetyl-ala-ala-ala-methylester 42.22 287.14809 4.5
Benzoxazolone 23.33 135.03192 6.348
Bucillamine 19.23 223.03386 6.851
2,5-Dimethyl-2,5-hexandiol 19.44 146.13076 6.983 ZWNMRZQYWRLGMM-UHFFFAOYSA-N 605 7740 8031
D-Raffinose 37.84 521.19534 1.627 MUPFEKGTMRGPLJ-ZQSKZDJDSA-N 1505 388379 C00492 439242
Hexylamine 21.43 101.1208 1.91
Tetramethylpyrazine 16.39 136.10005 2.668 FINHMKGKINIASC-UHFFFAOYSA-N 3261 13658 HMDB36584 14296
Salicylaldoxime 14.63 137.04764 1.991
1-(4,6-Dimethoxy-1,3,5-triazin-2-yl)-8-methyl-1,2,3,4-tetrahydroquinoline 11.67 286.13929 7.752 JDIURBAAPMQTDE-UHFFFAOYSA-N 6611 2075402 2796551
N-Methylglutamine 37.04 160.08459 1.655
Indole-3-acryloylglycine 35.37 244.08449 6.531
NS1800000 22.45 183.05308 3.013 HXACOUQIXZGNBF-UHFFFAOYSA-N 1 6467 HMDB00017 C00847 6723
2575137 27.17 151.06314 6.737
2-(1-Carboxyethyl)-5-methylcyclopentanecarboxylic acid 45.45 200.10477 8.377
3683 38.03 158.09425 6.052
Nitrosoguvacoline 30.77 170.06908 5.736
4-Methoxycinnamaldehyde 29.03 162.06801 6.79 AXCXHFKZHDEKTP-NSCUHMNNSA-N 6556 556586 HMDB32611 C10475 641294
4-Butyloxazole 25 125.08414 5.585
Portulacaxanthin III 17.11 268.06714 1.742
Indole-3-lactic acid 44.9 205.07398 8.058 XGILAAMKEQUXLS-UHFFFAOYSA-N 450 83867 HMDB00671 C02043 92904
4-Hydroxy-3-nitrosobenzamide 13.51 166.03785 5.318
(2Z)-2-Nonenoic acid 58.7 156.11503 9.066
MFCD00065806 46.15 316.20357 10.681
4-Oxononanal 36.08 156.11505 7.921
Glutaric acid 16.67 132.04248 5.194 JFCQEDHGNNZCLN-UHFFFAOYSA-N 1231 723 HMDB00661 C00489 743
(2S)-2-Acetamido-4-aminobutanoic acid 31.51 160.08477 5.481
Imidazoleacetic acid 17.5 126.04294 1.669 PRJKNHOMHKJCEJ-UHFFFAOYSA-N 442 86856 HMDB02024 C02835 96215
zingerone 31.93 194.09412 8.543
ISOXYL 20 211.13203 7.6 JLLJHQLUZAKJFH-UHFFFAOYSA-N 1643 38009 C18432 41648
3-Hydroxyanthranilic acid 25.58 153.04265 5.054 WJXSWCUQABXPFS-UHFFFAOYSA-N 198 84 HMDB01476 C00632 86
N-Acetyl-serotonin glucuronide 29.06 394.13741 5.768
(Hydroxyethyl)methacrylate 34.88 130.0632 2.546
Hydroconiferyl Alcohol 39.66 182.09437 8.011
Succinylacetone 38.3 158.05799 4.938
Crotonic acid 19.35 86.03707 4.709 LDHQCZJRKDOVOX-NSCUHMNNSA-N 2732 552744 HMDB10720 C01771 637090
8-Methyl-8-azabicyclo[3.2.1]oct-3-yl acetate 34.43 183.12592 9.433
(2S)-4-Acetamido-2-aminobutanoic acid 32.49 160.08471 3.896
xanthurenic acid 8-O-sulfate 29.03 284.99421 18.274
NI3400000 35 110.04808 1.756
Thiacremonone 28.32 160.0193 3.618
Isopropyl beta-D-galactopyranoside 40.91 222.11036 5.149
Dihydrouracil 26.67 114.04315 1.815
267Z8UAR9Q 40.82 142.09945 8.395
D-Sphingosine 70.59 299.28217 12.152 WWUZIQQURGPMPG-KRWOKUGFSA-N 418 4444047 5280335
4-{[5-(6-Hydroxy-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl)-3-methylpentyl]oxy}-4-oxobutanoic acid 46.15 390.27658 10.243 PEFFBGFCZXFQSX-UHFFFAOYSA-N 7392 29814813 60208906
3-Methylhistidine 33.33 169.08507 1.27 JDHILDINMRGULE-UHFFFAOYSA-N 213 491986 565965
Gabapentin 34 171.1257 7.203 UGJMXCAKCUNAIE-UHFFFAOYSA-N 725 3328 HMDB05015 3446
S-methyl D-thioglycerate 11.76 136.01949 1.779
tert-Butyl N-[1-(aminocarbonyl)-3-methylbutyl]carbamate 53.28 230.16308 7.022 LJPDJTPZNJKXPW-UHFFFAOYSA-N 6752 2096434 2818159
1-Methylhistidine 52.63 169.08502 1.499 BRMWTNUJHUMWMS-UHFFFAOYSA-N 125 312567 352019
Seryllysine 26.47 233.13739 7.123
N-Methylpyrrolidone 35.85 99.06876 1.666 SECXISVLQFMRJM-UHFFFAOYSA-N 2810 12814 C11118 13387
Homocitrulline 55.26 189.11123 1.815
N,N-Diisopropylethylamine (DIPEA) 36.84 129.15183 6.455 JGFZNNIVVJXRND-UHFFFAOYSA-N 1413 73565 81531
Hydroxylysine 45.07 162.10042 1.23
(6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol 39.2 204.13618 7.462
Veronal 28.21 184.08472 2.889 FTOAOBMCPZCFFF-UHFFFAOYSA-N 8408 2206 2294
4-(1,2-Dihydroxy-2-propanyl)-1-methyl-1,2-cyclohexanediol 51.82 204.13597 8.315
(5R,6R)-2,6-Dihydroxy-5-(hydroxymethyl)-2-cyclohexen-1-one 35.21 158.05792 6.48
3-Methylenenorleucine 61.36 143.09466 5.009
Val-Leu 50.39 230.16293 6.046
beta-Pyracin 14.18 165.04212 3.784
YK6000000 31.25 260.12597 8.599
Methylone 17.78 207.08951 7.702 VKEQBMCRQDSRET-UHFFFAOYSA-N 2312 21106350 C20126 45789647
3-(6,7-Dimethoxy-1,3-benzodioxol-5-yl)-2-propen-1-ol 22.5 238.084 9.179
2-Amino-6-[(E)-(5-amino-5-carboxy-2-hydroxypentylidene)amino]-5-hydroxyhexanoic acid (non-preferred name) 62.5 305.15836 1.668
3153 44.23 142.063 6.787
DL-Homocysteine 17.65 135.03539 1.688 FFFHZYDWPBMWHY-UHFFFAOYSA-N 410 757 HMDB00742 C05330 778
4-(β-D-Glucopyranosyloxy)-2,5-dimethyl-3(2H)-furanone 17.2 290.09991 8.192
2-Propyl-2,4-pentadienoic acid 44.72 140.08372 6.124
Urothion 23.87 325.03004 6.056
Digitoxose 24.04 148.07361 2.862
2'-Deoxyadenosine 29.17 251.10189 4.814 OLXZPDWKRNYJJZ-RRKCRQDMSA-N 159 13135 HMDB00101 C00559 13730
Seryl-4-hydroxyproline 42.62 218.09009 1.772
10-oxo-8-decenoic acid 55.77 184.10992 6.835
2802457 27.14 179.08025 4.153
mebutamate 28.26 232.1422 5.212 LEROTMJVBFSIMP-UHFFFAOYSA-N 2269 5919 6151
1757862 50.79 158.0943 7.445
Pyridoxal 18.75 167.05818 2.016 RADKZDMFGJYCBB-UHFFFAOYSA-N 567 1021 HMDB01545 C00250 1050
ANAGESTONE ACETATE 24.49 372.26612 10.242
2-Hydroxy-cis-hex-2,4-dienoate 40.91 128.04739 5.91
Ginkgotoxin 23.33 183.08953 5.367
(4S)-4-Hydroxy-4-methyltetrahydro-2H-pyran-2-one 34.41 130.06315 2.89
nicotianamine 37.72 303.14309 5.839
NP-019722 75.51 187.0844 2.544
NP-020155 48.28 231.14714 7.006
Phenytoin 18.33 252.08946 7.342
Proclavaminic acid 35.25 202.09523 1.72
2-Amino-9,10-epoxy-8-oxodecanoic acid 54.84 215.11577 5.918
4,5-dihydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl hexanoate 24.74 366.24049 7.896
trihomomethionine 39.02 191.09772 6.075
2-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-6-(2-phenylethyl)benzoic acid 17.44 362.15496 6.432
Nopaline 43.12 304.13824 1.853
NP-003672 28.13 226.09916 12.518
D-(+)-Pyroglutamic Acid 46.15 129.04271 6.164 ODHCTXKNWHHXJC-GSVOUGTGSA-N 417 388752 HMDB00805 C02237 439685
Methyl (2R,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate 56.52 199.12076 6.138
Adipic acid 25 146.05788 5.875 WNLRTRBMVRJNCN-UHFFFAOYSA-N 642 191 HMDB00448 C06104 196
Alizapride 25.35 315.16797 5.676
Biacetyl 18.18 86.03691 1.732 QSJXEFYPDANLFS-UHFFFAOYSA-N 130 630 HMDB03407 C00741 650
Paracetamol 13.56 151.06319 1.875 RZVAJINKPMORJF-UHFFFAOYSA-N 291 1906 1983
Bis(4-ethylbenzylidene)sorbitol 54.76 414.20385 12.441 RPMMDFYGVMKCJU-UHFFFAOYSA-N 7437 8042170 9866479
(12Z)-9,10,11-trihydroxyoctadec-12-enoic acid 57.58 312.22949 11.005
1,5-Anhydro-D-erythro-hexo-2,3-diulose 28.28 160.03724 2.497
Metaxalone 32.35 221.10505 8.374 IMWZZHHPURKASS-UHFFFAOYSA-N 3343 14709 HMDB14798 C07934 15459
Zolmitriptan 17.61 287.1607 6.621
2442 50 144.07903 6.692 GMEONFUTDYJSNV-UHFFFAOYSA-N 6578 13853514 HMDB40433 10883
NP-019811 19.51 107.03739 3.15
3,4-Methylenesebacic acid 68.63 226.1203 9.577
dihydropyranone 18.92 98.03725 3.129
[(4R,6R)-6-(6-amino-9H-purin-9-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanol 26.79 307.12778 5.833
6-Pentyl-2H-pyran-2-one 70.21 166.09923 7.76
pyroglutamine 34.88 128.05842 1.618
fagaramide 18.56 247.12051 9.3
N-Methylmescaline 19.09 225.13632 10.026
(4E)-1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one 27.63 318.12886 6.188 GIKJADRKBZHVCY-DUXPYHPUSA-N 7849 22912888 23786382
PEG n10 36.36 475.29923 6.948 DTPCFIHYWYONMD-UHFFFAOYSA-N 3164 71989 79689
Taurocholic acid 26.83 515.29133 9.646 WBWWGRHZICKQGZ-HZAMXZRMSA-N 923 6423 HMDB00036 6675
4,6-Dimethyl-2(1H)-pyrimidinone 18.75 124.0638 5.204 WHEQVHAIRSPYDK-UHFFFAOYSA-N 6587 9136 9508
Traumatin 58.33 212.14116 12.375
PENICILLIC ACID 37.25 170.05773 6.161
10-Undecenoic acid 60.61 184.14701 10.477
Nordefrin 41.07 183.08958 1.938
(2S)-3-Methyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)butanoic acid (non-preferred name) 21.62 279.12998 6.978
pentabamate 40.91 204.11085 1.972
Cyclohexanecarboxylic acid 35.48 128.08381 6.604 NZNMSOFKMUBTKW-UHFFFAOYSA-N 2728 7135 HMDB31342 C09822 7413
1-(Diisobutylamino)-3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-2-propanyl benzoate 12.24 469.26649 7.336
N-(4-Methoxybenzyl)-3-{[5-(2-methyl-2-propanyl)-1,2-oxazol-3-yl]methyl}-3-oxetanamine 20.18 330.19008 5.296 AOFJKUJDFUTOIH-UHFFFAOYSA-N 9720 29853427 56775453
1-Isopropyl-4,8-dimethyl-9-oxospiro[4.5]dec-7-en-2-yl acetate 45.6 278.18797 9.125
D-lysopine 31.07 218.12653 6.529
Streptamine 23.96 178.0954 4.455
2-Hydroxy-4,5',8a'-trimethyl-1'-oxo-4-vinyloctahydro-1'H-spiro[cyclopentane-1,2'-naphthalene]-5'-carboxylic acid 31.94 334.21409 11.793 JSXYBZIRJXMIMK-UHFFFAOYSA-N 7911 29814739 57509504
{3-[(3,3-Dimethyl-2-oxiranyl)methyl]-4,6-dihydroxy-2-methoxyphenyl}acetic acid 24.41 282.11002 9.765
Tazanolast 19.89 289.11604 5.187
(4E)-2-Amino-3-oxo-4-decenoic acid 50 199.12073 8.953
Capryloylglycine 54.17 201.13639 9.222 SAVLIIGUQOSOEP-UHFFFAOYSA-N 339 76040 HMDB00832 84290
DL-Phenylalanine 26.92 165.07891 1.937
2'-Deoxycytosine 26.92 97.06406 14.841
6-Acetamido-2-oxohexanoic acid 50.71 187.08452 5.018
1-(2-Furyl)ethanethiol 18.03 128.0297 4.126
ß,ß-Dimethyl-?-methylene-?-butyrolactone 50 126.06822 7.936
lentiginosine 42.11 157.11036 1.743
3-Methoxy-4-hydroxyhippuric acid 20 225.06372 5.755
RI2735000 20.45 154.09933 10.827
2,2,3-Trimethyl-5-oxo-3-cyclopentene-1-acetic acid 62.9 182.09423 8.842
Lunarine 36.67 437.23125 7.336
Guanine 17.71 151.04939 4.141 UYTPUPDQBNUYGX-UHFFFAOYSA-N 436 744 HMDB00132 C00242 764
DIACETIN MONOPROPANOATE 28.39 232.09486 7.496
(2R,3R,4S,5S,6R)-2-[(3Z)-hex-3-en-1-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol 43.24 244.13104 9.088
3beta,21-Dihydroxy-4,4,14-trimethyl-5alpha-pregn-8-en-20-one 36.36 374.28151 11.32
4-Indolecarbaldehyde 12.12 145.05268 5.896 JFDDFGLNZWNJTK-UHFFFAOYSA-N 1723 295698 333703
Triethyl citrate 25 276.12077 8.148 DOOTYTYQINUNNV-UHFFFAOYSA-N 2666 13850879 HMDB34263 6506
a-Aspartylphenylalanine 59.57 280.10578 6.208
Ethyl methylphenylglycidate 40.74 206.09447 9.122
3-(1-hydroxyethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione 36.51 198.10039 4.526 UBLWFFBGMBRBMC-UHFFFAOYSA-N 7669 73146465
2781 36.11 156.11502 8.648
S-3-oxodecanoyl cysteamine 58.21 245.1448 8.584
1-Methylguanine 28.21 165.06492 5.066 RFLVMTUMFYRZCB-UHFFFAOYSA-N 104 63498 HMDB03282 70315
5-Hydroxy-3a,4,5,7a-tetrahydro-1H-isoindole-1,3(2H)-dione 19.05 167.05825 2.586
Sedanolide 52.27 194.13061 10.016 UPJFTVFLSIQQAV-UHFFFAOYSA-N 6215 4197506 HMDB34450 5018391
AC4620000 25 119.04072 4.19
(R)-Salsolinol 42.86 179.09455 6.438 IBRKLUSXDYATLG-UHFFFAOYSA-N 594 49181 HMDB05199 54456
(5-Benzyl-3,6-dioxo-2-piperazinyl)acetic acid 40.91 262.0948 5.603
SECONAL 30 238.13147 7.871 KQPKPCNLIDLUMF-UHFFFAOYSA-N 2512 5005 5193
3-(propan-2-yl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione 27.42 196.12117 6.425
N-Glycolylneuraminic acid 30.43 325.10205 5.368 FDJKUWYYUZCUJX-AJKRCSPLSA-N 1380 3794850 HMDB00833 123802
Enicoflavine 45.61 211.08439 6.163
2-Acetamido-4-O-[2-(carboxyamino)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-beta-D-glucopyranose 27.03 426.14972 6.47
N-[(5-Hydroxy-1H-indol-3-yl)acetyl]glycine 32.5 248.07953 6.581
Alvameline 9.84 193.13278 5.461
D-gamma-Glutamyl-S-[(4S,5R,6E,8E,10Z,13Z,16Z)-1-carboxy-4-hydroxy-6,8,10,13,16-nonadecapentaen-5-yl]-L-cysteinylglycine 33.87 623.29069 5.466
butoctamide 54.67 315.20428 6.234
4-Coumaric acid 33.33 164.04731 7.667 NGSWKAQJJWESNS-ZZXKWVIFSA-N 539 553148 HMDB02035 C00811 637542
3,4-dihydro-7-methoxy-2-methylene-3-oxo-2H-1,4-benzoxazine-5-carboxylic acid 21.74 235.04786 5.865
8-Amino-7-oxononanoic acid 57.14 187.12068 8.082
Cortisone 41.1 360.19328 9.633 MFYSYFVPBJMHGN-ZPOLXVRWSA-N 963 193441 HMDB02802 C00762 222786
DL-TYROSINE 26.53 181.07395 7.016
(3S,6S)-3-(Hydroxymethyl)-6-{4-[(3-methyl-2-buten-1-yl)oxy]benzyl}-2,5-piperazinedione 25 318.15771 7.318
5-(6-hydroxy-6-methyloctyl)-2,5-dihydrofuran-2-one 59.18 243.18313 9.925
Ethosuximide 41.38 141.07945 1.769
Supinine 30.53 283.17804 7.894
(3Z,5Z)-6-(3,4-Dihydroxyphenyl)-4-hydroxy-3,5-hexadien-2-one 58.33 220.07349 9.054
(2E,4Z)-2,4-Decadienal 43.18 152.12009 9.375
Monomethyl adipate 33.05 160.07354 3.689
(2E)-decenoic acid 69.39 170.13065 9.38
(+/-)-Metanephrine 18.33 197.10488 5.36 JWJCTZKFYGDABJ-UHFFFAOYSA-N 413 19844 HMDB04063 C05588 21100
Tyrosinamide 30.3 180.08945 6.813
Isoproturon 14.47 206.14176 6.611 PUIYMUZLKQOUOZ-UHFFFAOYSA-N 66 33695 C11005 36679
thr-pro 53.33 216.11106 1.938
Oxalosuccinic acid 22.82 190.01015 2.005
2-Acetylcyclohexanone 54.24 140.08378 7.447
5-Pentyl-2(5H)-furanone 53.85 154.09928 8.716
cis-acetylacrylic acid 21.68 114.032 4.395
NP-013663 52.17 312.22946 10.003
Broussonin C 29.27 312.17246 10.659
Gly-Leu 77.14 188.11596 5.2 DKEXFJVMVGETOO-LURJTMIESA-N 430 83812 HMDB00759 C02155 92843
Vinylbital 20.75 224.11577 6.773 KGKJZEKQJQQOTD-UHFFFAOYSA-N 7608 65109 72135
N-Hydroxy-8-(methylsulfanyl)octanethioamide 23.33 221.09096 6.401
Osthol 31.71 244.10983 10.488 MBRLOUHOWLUMFF-UHFFFAOYSA-N 7618 9811 C09280 10228
5-Hydroxytryptophol 15.67 177.0791 5.709
N~2~-(Carboxymethyl)arginine 43.18 232.11679 1.585
(2E)-2-(2-Furylmethylene)butanal 16 150.06792 4.651
N-(indol-3-ylacetyl)glutamine 23.66 303.12184 7.1
Methyl bisnorbiotinyl ketone 31.4 214.07732 7.512
7-hydroxy-1,4a-dimethyl-9-oxo-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid 37.5 316.20367 11.793
Indoxyl-ß-D-glucuronide 27.42 309.08464 6.56
N-(2-Methoxybenzoyl)glycine 30.86 209.0688 6.506
Methoxamine 23.46 211.12075 9.33
2,3,4,9-Tetrahydro-1H-ß-carboline-3-carboxylic acid 26.39 216.08991 6.641
NP-019360 46.77 172.0736 7.045
SOLERONE 24 128.04746 6.389
3-hydroxy-L-glutamic acid 20.39 163.04937 2.776
3-Oxooctanoic acid 42.25 158.09432 6.943
Mansonone C 16.67 228.1151 8.563
[3-(Hydroxymethyl)-3-methyl-2-oxobicyclo[2.2.1]hept-1-yl]methyl hexopyranoside 26.27 346.16212 7.871
L-allysine 36.36 145.07383 1.225
1,4-dihydroxy-1,4-dimethyl-7-(propan-2-ylidene)-decahydroazulen-6-one 50 252.1724 9.209
4-Sulfanyldihydro-3(2H)-furanone 14.04 118.00902 2.84
Daidzein 19.51 254.05767 8.982 ZQSIJRDFPHDXIC-UHFFFAOYSA-N 680 4445025 HMDB03312 C10208 5281708
Valaciclovir 42.55 324.15282 1.248
RLK 55.41 415.29103 1.728
dopamine 12.42 153.07916 2.182 VYFYYTLLBUKUHU-UHFFFAOYSA-N 4 661 HMDB00073 C03758 681
DL-Ala-DL-Phe 34.62 236.11582 5.903
1-(malonylamino)cyclopropane-1-carboxylic acid 29.41 187.04699 2.542
phe-asp 28.81 280.10674 5.486
2616 10.23 225.13635 9.522 XWTYSIMOBUGWOL-UHFFFAOYSA-N 924 5210 C07129 5403
mephenesin 25 182.09418 8.156
Cinnamoylglycine 26.36 205.07393 8.314 YAADMLWHGMUGQL-VOTSOKGWSA-N 345 618829 HMDB11621 709625
Benzocaine 20.69 165.07872 7.302 BLFLLBZGZJTVJG-UHFFFAOYSA-N 1803 13854242 HMDB04992 2337
(±)13-HpODE 67.44 294.21926 10.008
9,16-dihydroxy-6-(hydroxymethyl)-2,6,11-trimethyl-15-oxatetracyclo[8.7.0.0Â?,â·.0ÂaÂ?,Âaâ¶]heptadec-12-en-14-one 18.64 350.20886 11.206
Macelignan 27.33 328.16753 8.405 QDDILOVMGWUNGD-UHFFFAOYSA-N 7803 22370206 HMDB36459 13844304
ALA-PRO 52.63 186.10026 1.973
(Ac)2-L-Lys-D-Ala 58.62 301.16387 5.133
(Z)-N-[(2S)-2-Amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]-3-{(Z)-[(2E)-1-hydroxy-4-methoxy-4-oxo-2-buten-1-ylidene]amino}-L-alanine 29.11 379.13768 5.592
1780537 43.8 216.13635 7.784
7a-Hydroxy-3,6-dimethyl-5,6,7,7a-tetrahydro-1-benzofuran-2(4H)-one 41.77 182.09424 6.607
(+/-)-Asarinol B 36.71 182.09426 5.856
N,N-dimethylarginine 36.36 202.14305 7.484
5-Hydroxy-2-furoic acid 11.32 128.01111 1.811
N-Methylhexanamide 46.94 129.11539 7.301
metharbital 29.91 198.10032 5.068 FWJKNZONDWOGMI-UHFFFAOYSA-N 4499 3957 HMDB14606 4099
(8aR,12S,12aR)-12-Hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-2H-3-benzoxecine-2,9(1H)-dione 46.28 252.13585 8.091 WTQWDNIIFGEBSZ-ROAVRGLVSA-N 7607 29814035 23760128
6-Ethyl-5-{3-[2-(trifluoromethyl)phenoxy]propoxy}-2,4(1H,3H)-pyrimidinediimine 33.33 356.143 1.764
alpha-Ketoglutaric acid 28.57 146.02169 1.803 KPGXRSRHYNQIFN-UHFFFAOYSA-N 305 50 HMDB00208 C00026 51
2,4'-dihydroxyacetophenone 23.33 152.04739 7.397
ceronapril 36.79 440.21093 5.093
NP-003399 20.83 212.08358 10.92
2-[(8E,11E,14Z)-8,11,14-Heptadecatrien-1-yl]-6-hydroxybenzoic acid 62.16 370.25068 10.431
n-Ribosylhistidine 43.86 287.11116 2.132
Formiminoglutamic Acid 38.24 174.06387 1.574
2-Oxo-6-pentyltetrahydro-2H-pyran-3-carboxylic acid 45.03 214.12042 8.77
2-Anisic acid 27.03 134.0368 7.344 ILUJQPXNXACGAN-UHFFFAOYSA-N 1252 10892 HMDB32604 11370
Gingerdione 66.67 292.16713 9.218
3-Imino-1,2,4-oxadiazepane-5-carboxylic acid 14.29 159.06556 5.777
3-[(2Z)-1-Hydroxy-2-buten-2-yl]pentanedioic acid 42.05 202.08412 5.738
Tetraacetylethylenediamine 37.5 228.11099 4.788
gamma-Glutamyl-3-[(1E)-1-propen-1-ylsulfinyl]alanine 30.07 306.08814 5.727
N-[(2S)-2-Hydroxypropanoyl]-L-leucine 43.02 203.11582 7.484
(2E)-5-Hydroxyferulic acid 22.54 210.05293 7.983
2-Hydroxyhippuric acid 21.8 195.05317 5.938 ONJSZLXSECQROL-UHFFFAOYSA-N 529 9835 HMDB00840 C07588 10253
(2E)-3-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid 47.06 308.08911 8.11
N-(Carboxymethyl)norleucine 68.42 189.10009 4.751
6-imino-5-oxocyclohexa-1,3-dienecarboxylic acid 17.78 151.02692 6.274
Verimol J 21.88 182.09425 8.373
DL-Glutamine 49.02 146.06914 2.088 ZDXPYRJPNDTMRX-UHFFFAOYSA-N 2967 718 C00303 738
NP-006862 36.36 318.21924 10.475
MFCD00053704 23.73 150.06782 4.578
6-[2-Formyl-5-(hydroxymethyl)-1H-pyrrol-1-yl]norleucine 42.62 254.12649 5.646
2-(6-Amino-1H-purin-1-yl)ethanol 19.7 179.08048 4.055
Quinolinic acid 15.22 167.02175 1.751 GJAWHXHKYYXBSV-UHFFFAOYSA-N 1262 1037 HMDB00232 C03722 1066
Pyroglutamic acid 24 129.04271 6.749
Acadesine 34.78 258.0964 2.512 RTRQQBHATOEIAF-UUOKFMHZSA-N 304 234623 17513
Leucylasparagine 34.78 245.13743 5.027
(±)8(9)-EET 45.15 303.24083 7.53
(2Z,12Z)-2,12-Tetradecadiene-4,6,8,10-tetrayne 14.29 178.07807 11.401
3-Methylcrotonylglycine 41.82 157.0739 5.408 PFWQSHXPNKRLIV-UHFFFAOYSA-N 210 148224 HMDB00459 169485
Valclavam 52.92 329.15844 5.612
(2E,6Z)-Nona-2,6-dienal 46 138.10445 7.897
Picolinic acid 12.77 123.03214 6.155 SIOXPEMLGUPBBT-UHFFFAOYSA-N 547 993 HMDB02243 C10164 1018
dacisteine 25.24 205.04103 5.024
Tributylamine 16.36 185.21429 8.667 IMFACGCPASFAPR-UHFFFAOYSA-N 3528 7340 7622
NP-016101 50 192.04234 7.966
Val-Ser 32.91 204.11103 5.064
tranexamic acid 57.38 157.11023 6.873
5-Hexyl-2-oxotetrahydro-3-furancarboxylic acid 31.48 214.1204 9.438
4-(5-{5-[(2S)-1-(4-Pyridinylmethyl)-2-pyrrolidinyl]-1,2,4-oxadiazol-3-yl}-2-pyridinyl)morpholine 13.33 392.20213 6.607 DARCGBYMQPGWPG-SFHVURJKSA-N 9623 29857941 45783519
4-Hydroxybenzaldehyde 17.53 122.03681 8.228 RGHHSNMVTDWUBI-UHFFFAOYSA-N 234 123 HMDB11718 C00633 126
1,2,3,4-Tetrahydro-β-carboline-3-carboxylic acid 15.15 216.08996 7.875 FSNCEEGOMTYXKY-UHFFFAOYSA-N 8718 88749 98285
N-(4-Methyl-5-oxo-4,5-dihydro[1,2]dithiolo[4,3-b]pyrrol-6-yl)butanamide 11.29 256.03436 7.162
Benzaldehyde 40.74 106.04214 7.619
miglustat 41.33 219.14706 5.733
PIVOPRIL 15.84 329.16602 8.421
(2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion 24.39 155.05818 2.811
NP-000124 35.85 250.12018 9.61
Cysteinylcysteine 33.96 224.02857 3.078
methoxyresorcinol 18.1 140.04733 6.467 QFYYAIBEHOEZKC-UHFFFAOYSA-N 615 108676 121805
Theobromine 15.74 180.06461 3.938 YAPQBXQYLJRXSA-UHFFFAOYSA-N 676 5236 HMDB02825 C07480 5429
Lisofylline 20.39 280.15226 6.622
(2E,4E,7E)-2,4,7-Decatrienoic acid 65.91 166.09934 7.265
1-(7-Amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-anhydro-5-S-methyl-5-thiopentitol 11.54 297.08809 3.429
(1S,4aS,5R)-5-[2-(3-Furyl)ethyl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid 47.73 316.20355 11.927 ZQHJXKYYELWEOK-RNHVSHAASA-N 7848 21615429 24094148
Cefazolin 16.67 454.0294 7.153 MLYYVTUWGNIJIB-BXKDBHETSA-N 1584 30723 33255
2,6-Diamino-7-hydroxynonanedioic acid 32.04 234.12149 5.011
Boschnialactone 35.9 154.09953 7.427
2-oxo-10-methylthiodecanoic acid 44.59 232.11292 9.058
met-arg 42.53 305.15084 6.85
5,5'-Dihydroxy-4,4',8',8'-tetramethyl-4,5-dihydro-2'H,3H-spiro[furan-2,6'-[7]oxabicyclo[3.2.1]oct[3]en]-2'-one 25.71 268.13088 7.938
2360791 46.03 187.12057 6.713
1-(3-Furyl)-1,4-pentanediol 46.67 170.09422 7.966
MFCD08277025 45.56 241.13129 7.486
Ala-Thr 47.06 190.09532 2.423
Sepiapterin 22.95 237.0861 5.453 VPVOXUSPXFPWBN-VKHMYHEASA-N 596 5011 HMDB00238 C00835 65253
Dibenzylamine 15.38 197.12051 7.739 BWLUMTFWVZZZND-UHFFFAOYSA-N 2722 7373 7656
glutethimide 21.62 217.10921 6.066 JMBQKKAJIKAWKF-UHFFFAOYSA-N 727 3367 C07489 3487
VLH 54.32 367.22212 6.161
Gly-thr 42.65 176.07958 1.747
3-Methyl-2,5-piperazinedione 35.56 128.05855 17.341
4-Hydroxy-5-methylfuran-3(2H)-one 23.61 114.03202 4.817
Captopril 25.26 217.07716 6.784
Myrmicacin 47.62 188.14133 7.87 FYSSBMZUBSBFJL-UHFFFAOYSA-N 200 24790 HMDB02203 26612
1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine 20.14 214.0952 1.629
N~6~-Acetyl-5-hydroxylysine 15.38 204.111 5.594
NP-005982 26.04 362.24557 9.229
2-(Hydroxymethyl)-3,5-dimethoxyphenol 19.54 184.07344 6.543
N-Acetyl-L-glutamic acid 61.54 189.06368 2.346 RFMMMVDNIPUKGG-YFKPBYRVSA-N 1832 64077 C00624 70914
EPH 36.11 363.15392 3.498
7-ketodeoxycholic acid 28.21 406.27145 11.042
N-[(1S)-1-Carboxy-2-methylpropyl]-D-glutamic acid 46.9 247.10542 4.477
N-(3-Methoxybenzoyl)glycine 21.92 209.06889 3.865
Hexylresorcinol 14.08 194.13072 12.318 WFJIVOKAWHGMBH-UHFFFAOYSA-N 2857 21106121 HMDB32567 3610
DL-2,6-Diaminopimelic acid 61.54 190.09529 2.55 GMKMEZVLHJARHF-UHFFFAOYSA-N 1184 842 HMDB01370 865
nequinate 16.57 365.16205 4.77
N2-Succinyl-L-glutamic acid 5-semialdehyde 33.82 231.07407 2.439
2459 43.56 140.08373 6.35 OZZYKXXGCOLLLO-TWTPFVCWSA-N 6577 1267058 HMDB40463 1550470
N-Acetyl-L-aspartic acid 34.53 175.04799 1.842 OTCCIMWXFLJLIA-BYPYZUCNSA-N 1376 88007 HMDB00812 C01042 65065
IBMX 13.86 222.11023 5.862 APIXJSLKIYYUKG-UHFFFAOYSA-N 1737 3627 C13708 3758
MFCD00272697 19.69 300.07784 6.464
gln-lys 28.57 274.16404 7.086
Tegaserod 28.57 301.18881 5.691
L-coprine 42.68 202.09538 2.404
NP-003459 53.19 168.07859 7.777
3-[(2-Isopropyl-5-methylcyclohexyl)oxy]propane-1,2-diol 52.94 230.18808 11.037
2,2,6,6-Tetramethyl-1-piperidinol (TEMPO) 22.54 157.14661 11.137 VUZNLSBZRVZGIK-UHFFFAOYSA-N 1418 478474 549976
N,N'-Di(2,3-butadien-1-yl)-1,4-butanediamine 11.49 192.16278 7.007
3-Indoleacetamide 19.15 174.07919 6.69
2420 27.27 180.07857 8.879
7α-Hydroxy-3-oxo-4-cholen-24-oic acid 36.36 388.26077 11.043
3-Hydroxyphenylacetic acid 20.41 152.04738 6.815 FVMDYYGIDFPZAX-UHFFFAOYSA-N 202 11624 HMDB00440 C05593 12122
DL-Cerulenin 59.65 223.11971 7.274
Lipoamide 33.33 205.05854 2.382
Oxaceprol 40.95 173.06877 1.768
Leucyltyrosine 51.61 294.15802 6.462
2-Amino-3-(1H-imidazol-4-yl)propanal 30.43 139.07448 1.998
cis-2-Carboxycyclohexyl-acetic acid 43.75 186.08922 6.604
tetrahydro-2,5-dimethyl-2H-pyranmethanol 40 144.11512 7.55
5-Pentyl-1,4-dioxan-2-one 29.41 172.10999 6.342
10-HDA 60.87 168.11482 7.557 QHBZHVUGQROELI-SOFGYWHQSA-N 6701 4472163 5312738
5-Isopropyl-2-methyl-2-cyclohexen-1-one 54.72 152.12017 7.984
meprobamate 40.12 218.1266 6.957 NPPQSCRMBWNHMW-UHFFFAOYSA-N 2296 3924 HMDB14515 4064
1-O-[2-(Methylamino)benzoyl]-beta-D-glucopyranose 28.13 313.1158 2.071
moroxydine 16.67 171.11194 2.449
Pivagabine 53.85 187.12068 7.242
hexahydro-2-oxo-1h-thieno(3,4-d)imidazole-4-pentanoic acid 43.48 244.08788 6.984
DL-Glutamic acid 40 147.05295 5.398
quinbolone 26.19 352.24017 10.429
vanillylamin 27.63 153.07902 6.301
N-(3-Hydroxy-4-methoxybenzoyl)glycine 19.28 225.06372 4.563
(-)-isopiperitenone 58.33 150.10442 8.307
2-Ethyl-4,5-dimethylthiazole 39.55 125.08422 4.963
NP-011223 58.67 168.1149 8.438
Benzenepentol 15.15 158.02147 5.774
3H-Cyclodeca[b]furan-2-one, 4,9-dihydroxy-6-methyl-3,10-dimethylene-3a,4,7,8,9,10,11,11a-octahydro- 48.08 264.13587 8.5
trans-Zeatin 24.73 219.11066 2.683 UZKQTCBAMSWPJD-FARCUNLSSA-N 1272 395716 HMDB12204 C00371 449093
eucommiol 54.29 188.10486 6.328
COSMENE 40 134.10959 8.978
NP-013538 32.08 288.08442 1.595
ibufenac 30.19 192.11519 8.222
N-[(5E)-2-Hydroxy-5-octenoyl]glycine 52.63 215.11576 6.562
N-(2,6-Diaminohexanoyl)glutamine 26.32 274.16354 6.537
isonixin 15.56 242.10516 7.66
adrenaline 37.74 183.08959 7.232
Methyl 3-hydroxyhexanoate 30.43 146.09435 7.486
N-Acetyl-D-quinovosamine 45.1 205.09501 2.902
Isopropyl catechol 36.73 152.08359 7.848
(1S,3R,4S)-3,4-Dihydroxycyclohexanecarboxylic acid 34.18 160.07361 5.072
(1S,6R,11aR,13R,14aS)-1,13-dihydroxy-6-methyl-1H,4H,6H,7H,8H,9H,11aH,12H,13H,14H,14aH-cyclopenta[f]oxacyclotridecan-4-one 53.38 280.16723 9.005
his-val 51.4 254.1377 4.996
[(1S)-2,2,3-Trimethyl-4-oxocyclopentyl]acetic acid 58.33 184.10981 10.371
Tetranor-PGDM 33.33 310.14074 7.904 VNJBSPJILLFAIC-BZPMIXESSA-N 9769 28467789 44600448
11343172 17.86 215.15216 9.374
2-Hydroxy-6-[(E)-2-(4-hydroxyphenyl)vinyl]-4H-pyran-4-one 21.81 230.05783 7.313
Levetiracetam 50 170.10545 2.002 HPHUVLMMVZITSG-LURJTMIESA-N 780 4447633 5284583
Tetralin 15.22 132.09394 8.447
Gly-His 28.95 212.09092 3.413
Linamarin 21.19 247.10548 7.071
6-APA 35.19 216.05681 5.577
(+/-)-Tropinone 44.83 139.09973 6.255 QQXLDOJGLXJCSE-UHFFFAOYSA-N 1761 71370 C00783 79038
heptaminol 35.62 145.1468 4.853 LREQLEBVOXIEOM-UHFFFAOYSA-N 2185 3464 3590
1-(3-Hydroxypropanoyl)-1,3,6,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydro-2-naphthalenecarboxylic acid 48.57 308.19852 8.647
Vitamin C 27.87 176.03194 7.315 CIWBSHSKHKDKBQ-JLAZNSOCSA-N 325 10189562 HMDB00044
2-Aminonicotinic acid 18.33 138.04262 4.543 KPIVDNYJNOPGBE-UHFFFAOYSA-N 115 65762 72930
4-oxododecanedioic acid 69.81 204.13823 8.314
aromadendrin 28.95 288.06313 8.661
(2R,5R)-2-Benzyl-5-(hydroxymethyl)-2,5-dihydro-2,3,5,6-pyrazinetetrol 35.9 266.09017 6.415
N-[(3S,3aS,8S,9S,9aS,9bS)-3,5a,9-Trimethyl-2-oxododecahydronaphtho[1,2-b]furan-8-yl]acetamide 18.87 315.18669 8.81 OADLJMMPELVTCR-LKQJQCGMSA-N 9639 22805825 28962512
TLK 33.33 180.11867 4.74
PEG n11 35.29 519.3253 7.082 PSVXZQVXSXSQRO-UHFFFAOYSA-N 3165 73316 81260
Valyl-4-hydroxyproline 32.31 230.12653 6.859
pro-gln 44.79 243.12145 1.757
4-Methyl-12-oxa-4-azapentacyclo[9.6.1.0~1,13~.0~5,17~.0~7,18~]octadeca-7(18),8,10,15-tetraene-10,14-diol 4-oxide 11.76 301.13449 7.64
L-(+)-Arginine 54.76 174.11152 1.485 ODKSFYDXXFIFQN-BYPYZUCNSA-N 2977 6082 HMDB00517 C00062 6322
N-[(5E)-5-Nonenoyl]glycine 46.25 213.1362 8.247
1-Vinylimidazole 26.32 94.05314 1.703 OSSNTDFYBPYIEC-UHFFFAOYSA-N 7372 59558 66171
Metronidazole 38.46 171.06461 1.75 VAOCPAMSLUNLGC-UHFFFAOYSA-N 1085 4029 HMDB15052 4173
3219 26.67 87.1053 3.991 BMFVGAAISNGQNM-UHFFFAOYSA-N 6576 7606 HMDB31659 C02640 7894
N(1)-acetylspermidine 26.47 187.16906 1.217
Tauropine 14.49 197.03715 6.414
3-Methoxytyramine 22.76 167.09443 4.949 DIVQKHQLANKJQO-UHFFFAOYSA-N 1846 1606 HMDB00022 C05587 1669
(2E)-5-(Methylsulfanyl)-2-[(methylsulfanyl)methyl]-2-pentenal 19.72 190.04811 8.166
MFCD01318772 27.42 183.10074 1.963
2-Isobutyl-3-methylpyrazine 12.24 150.11578 3.767
N-Acetyl-L-tyrosine 36.11 223.0843 6.085 CAHKINHBCWCHCF-JTQLQIEISA-N 315 61606 HMDB00866 68310
Methyl O-sulfo-L-tyrosinate 29.85 275.04614 5.779
N-Propanoylimidazole 30.61 124.06385 1.785
2,5-Dimethyl-4-ethoxy-3(2H)-furanone 36.67 156.07863 6.354
3721 46.51 124.08894 7.755
NP-021018 76.09 208.10958 9.803
4-Ethyl-6-methoxy-1,2,3-benzenetriol 25 184.07354 7.488
Leu-Leu 64.49 244.17806 4.167
4-methyl-5-oxo-2-pentyl-2,5-dihydrofuran-3-carboxylic acid 54.55 212.10458 8.534
Ethanal tetramer 23.73 176.10476 6.134
2805789 14.94 181.07383 4.611 WRFPVMFCRNYQNR-UHFFFAOYSA-N 11 82607 91482
D-(+)-Proline 43.59 115.0632 6.891 ONIBWKKTOPOVIA-SCSAIBSYSA-N 1783 8640 HMDB03411 C00763 8988
Prunin 24.32 434.12102 8.114 DLIKSSGEMUFQOK-SFTVRKLSSA-N 3465 83766 C09099 92794
ARECOLINE 38.29 155.09463 6.497 HJJPJSXJAXAIPN-UHFFFAOYSA-N 5850 13872064 HMDB30353 C10129 2230
Resacetophenone 15.87 152.04744 8.061
Anofinic acid 28.23 204.07864 9.047
Gabexate 36.73 321.16751 5.043
Ichthyotherol 58.21 190.09933 9.062
Glycyl-L-asparaginyl-D-leucine 63.93 302.15865 2.798
(Dimethylamino)acetaldehyde 20.41 87.06893 3.554
FG7175000 11.11 145.05263 6.673 LISFMEBWQUVKPJ-UHFFFAOYSA-N 7177 5816 C06338 6038
Pyrrole-2-carboxylic acid 12.7 111.0324 4.871 WRHZVMBBRYBTKZ-UHFFFAOYSA-N 572 11963 HMDB04230 C05942 12473
2,4,6-Octatriyn-1-ol 9.68 118.04209 7.882
cis,trans-4-hydroxymuconic semialdehyde 28.28 142.02672 2.126
2560 22.58 98.07352 5.77
NP-014287 57.14 278.22442 14.065
Salicylic acid 22.81 138.03168 6.622 YGSDEFSMJLZEOE-UHFFFAOYSA-N 643 331 HMDB01895 C00805 338
PHENYLBUTYRIC ACID 31.75 164.08361 7.441 OBKXEAXTFZPCHS-UHFFFAOYSA-N 3074 4611 HMDB00543 4775
Asarone 27.61 208.10975 8.773
Glycylglutamine 33.33 203.09185 2.55
NP-022531 20 344.23518 9.228
(4S)-4-{[2-O-(beta-L-Arabinofuranosyl)-beta-L-arabinofuranosyl]oxy}proline 40.48 395.14247 5.386
Valpromide 47.06 143.13104 9.434 OMOMUFTZPTXCHP-UHFFFAOYSA-N 2035 64264 71113
2-Deoxystreptidine 23.26 246.14706 7.156
1721109 40 142.09941 5.933
PEG n12 25 546.32519 7.212 WRZXKWFJEFFURH-UHFFFAOYSA-N 3166 73305 81248
tyramine sulfate 12.9 217.04087 4.447
2-Phenylethyl D-glucopyranoside 42.25 284.12554 8.474
Glycerol 5-hydroxydecanoate 42.86 262.17851 9.379
S-Benzyl-D-cysteine 13.04 211.06656 8.792
2-Pyrrolidone 35.56 85.05321 2.628
2-Keto-glutaramic acid 42.72 145.03747 2.363
NP-002855 40.74 212.13889 10.193
H-DL-MET-DL-MET-OH 37.31 280.09137 6.611
(3E,5E)-3,5-Octadien-1-ol 34.09 126.10472 9.542
N-(3-Hydroxyhexanoyl)glycine 39.13 189.10013 6.486
MFCD02728197 49.37 280.1422 5.009
Guaiacol 18.42 124.05253 6.791 LHGVFZTZFXWLCP-UHFFFAOYSA-N 433 447 HMDB01398 C01502 460
4-{[3-(Hydroxymethyl)phenyl]amino}-N-(isopropylcarbamoyl)-3-pyridinesulfonamide 12.5 364.12035 5.08
Pheneturide 30.51 206.10544 2.676
JUVENILE HORMONE II 48.87 280.20347 9.096
(2S)-3-Phenyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)propanoic acid (non-preferred name) 29.82 327.12902 4.736
N-[(3E)-3-Nonenoyl]glycine 57.78 213.13621 7.424
Na-{[(2R)-1-(4-morpholinylcarbonyl)-2-piperazinyl]carbonyl}-D-tryptophanamide 16.67 450.20763 6.816
Catechin 22.37 290.07851 6.534
4-Hydroxyprolyllysine 52.05 259.15279 2.226
N-Acetyl-5-aminosalicylic acid 20.34 195.05316 6.292 GEFDRROBUCULOD-UHFFFAOYSA-N 504 58958 HMDB60602 65512
pretyrosine 18.75 227.07912 2.54
[4-Hydroxy-3-(sulfooxy)phenyl]acetic acid 21.43 247.99895 4.75
N-Phenylacetylglutamic acid 37.5 265.09485 7.668
Piperonylonitrile 13.16 147.03202 9.691 PKRWWZCDLJSJIF-UHFFFAOYSA-N 2545 70512 78136
2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl]prop-2-enoic acid 49.48 248.14126 7.932
N-(4-Aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)-2-oxiranecarboxamide 19.19 280.14234 8.409
Cys-pro 51.22 218.07252 5.49
4-Butylresorcinol 24.19 166.09941 8.815
MA4000000 35 113.04842 2.296
1′-Acetoxyeugenol acetate 32.95 264.09964 8.824
N-Acetyl-Trp-OH 25 246.10035 7.983
L-Cladinpyranose 33.33 176.10487 8.55
(2S)-4-Methyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)pentanoic acid (non-preferred name) 64.29 293.14672 2.625
QLH 60 396.21221 1.994
p-Hydroxybenzalacetone 37.04 162.06799 8.878
2-[5-(2-hydroxypropyl)oxolan-2-yl]propanoic acid 46.59 202.11998 5.859
(E)-2-Decene-4,6,8-triyn-1-ol 14.42 144.05778 9.852
N5-(4-chlorobenzoyl)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-5-carboxamide 12.28 356.04154 11.278
Clavamycin E 31.25 287.11133 2.527
1-(4-Amino-4-carboxybutanoyl)-2-piperidinecarboxylic acid 33.33 258.1215 8.127
L-Histidine 13.19 155.06941 1.261 HNDVDQJCIGZPNO-YFKPBYRVSA-N 473 6038 HMDB00177 C00135 6274
(2E)-2-Heptenoic acid 34.78 128.08378 6.818
NP-020014 34.09 236.17746 9.34
Bicyclomycin 20.31 302.11114 2.528
Arg-pro 39.02 271.16399 1.685
4beta-Phorbol 23.17 364.18869 5.821
2-oxo-8-methylthiooctanoic acid 52.73 204.08225 8.391
N-Acetylleucylleucine 42.31 286.18916 8.11
6-(3Z)-3-Hexen-1-yltetrahydro-2H-Pyran-2-one 57.89 182.13062 11.203
Fructoselysine 57.89 308.15829 1.236
Dihydrothymine 37.04 128.05841 3.006 NBAKTGXDIBVZOO-UHFFFAOYSA-N 398 84456 HMDB00079 C00906 93556
(+)-syringaresinol 15.63 418.16233 10.097 KOWMJRJXZMEZLD-HCIHMXRSSA-N 7455 391324 C10889 443023
(6E)-4,5,8-Trihydroxy-10-(2-hydroxypentyl)-3,3-dimethyl-3,4,5,8,9,10-hexahydro-2H-oxecin-2-one 53.85 316.18837 8.435 SGGHIPLOACRCAZ-VOTSOKGWSA-N 7962 29814617 56773907
g-Aminobutyryl-lysine 57.47 231.15814 3.903
Formyl-5-hydroxykynurenamine 18.1 208.0847 7.826
4739227 53.64 145.11029 3.711
Xanthosine 24.07 284.07522 4.136 UBORTCNDUKBEOP-UUOKFMHZSA-N 1429 58484 HMDB00299 C01762 64959
Glucose 1-phosphate 40 260.02955 1.513 HXXFSFRBOHSIMQ-VFUOTHLCSA-N 1532 58977 C11450 65533
13(S)-HOTrE 84.26 294.21934 12.624 KLLGGGQNRTVBSU-FQSPHKRJSA-N 9864 17220755 16061072
5-Pentylresorcinol 21.67 180.1149 9.12
Iprofenin 14.29 308.13706 6.539
(2Z,4E)-2,4-Octadien-1-ol 37.5 126.10458 7.552
3655 20.34 194.09432 9.161
N-4-hydroxyphenylacetylglutamic acid 34.52 281.08982 7.424
Ethyl 2-methyl-3,4-pentadienoate 32.35 140.08287 8.125
Harmalane 16.28 184.09973 9.857
9208635 39.33 294.14623 9.265
2-[2,4-Dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]propanoic acid 23.4 250.12015 11.263
Sorbic acid 25 112.05264 2.698 WSWCOQWTEOXDQX-MQQKCMAXSA-N 2754 558605 HMDB29581 643460
Histidylglycine 15.15 212.09084 4.53
Spermic acid 17.68 232.14193 6.778
Methyl (3,5-dihydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetate 21.35 237.06412 5.202
Suberic acid 31.08 174.08913 6.833 TYFQFVWCELRYAO-UHFFFAOYSA-N 1393 10025 HMDB00893 C08278 10457
1,7-Dihydroxy-12-methyl-13-vinyl-2,10-dioxatetracyclo[5.4.1.1~8,11~.0~4,12~]tridecan-9-one 43.75 266.11506 11.572
4-Ethyl-2-hydroxy-3-methyl-2-cyclopenten-1-one 56.52 140.08369 8.483
1-Isopropenyl-3-isopropylbenzene 21.74 160.12519 12.246
pro-asn 26.47 229.10569 1.732
Shogaol 42 276.17231 9.016 OQWKEEOHDMUXEO-BQYQJAHWSA-N 7655 4445106 HMDB31463 C10494 5281794
Apocynin 33.33 166.06302 8.009 DFYRUELUNQRZTB-UHFFFAOYSA-N 5847 21106900 C11380 2214
Maculosin 19.33 260.11566 6.338
2'-Deoxyinosine 23.4 252.08565 4.53 VGONTNSXDCQUGY-RRKCRQDMSA-N 1187 58569 HMDB00071 C05512 65058
2,3-Dinor-11ß-prostaglandin F2a 42.67 348.1934 9.174
3-oxo-C12-HSL 43.86 297.19367 8.551
4-(3-Hydroxy-5-methoxyphenyl)-2-butanone 28.57 194.09366 8.121
Diaveridine 12.68 260.12582 8.813 LDBTVAXGKYIFHO-UHFFFAOYSA-N 3157 20162 21453
(3S,9aS)-3-(1H-Imidazol-5-ylmethyl)tetrahydro-2H-pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione 40.91 248.12752 4.966
3-Hydroxynonanoic acid 45.05 174.12554 8.484
Meseclazone 9.94 239.03472 9.766
N-Acetylvanilalanine 46.3 253.09478 6.999
Anibine 20 203.05821 8.174
Bufexamac 27.27 223.12066 10.097 MXJWRABVEGLYDG-UHFFFAOYSA-N 1933 2372 2466
8-Hydroxy-5,6-octadienoic acid 40 156.07868 6.009
(10S)-Juvenile hormone III acid diol 62.2 270.18284 8.392
2-(2,4-Dihydroxyphenyl)-3-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-7-hydroxy-8-(3-methyl-2-buten-1-yl)-4H-chromen-4-one 13.21 474.24472 5.191
(2R)-2-[(2R,5S)-5-[(2S)-2-hydroxybutyl]oxolan-2-yl]propanoic acid 46.38 216.13615 8.755
3-Hydroxytridecanoic acid 50 230.19042 11.039
NP-008095 43.59 252.17038 11.039
NP-011878 37.27 268.16725 9.735
(4S,5R,8S,9R,12R,13R)-1,5,9-Trimethyl-11,14,15-trioxatetracyclo[10.2.1.0~4,13~.0~8,13~]pentadecan-10-ol 21.88 268.16719 13.058
Bacitracin A 34.18 1421.74841 8.097 CLKOFPXJLQSYAH-ABRJDSQDSA-N 7230 9084687 HMDB14764 C15482 10909430
gamma-Heptalactone 34.38 128.0838 7.483
Dimetridazole 16.39 141.05379 2.059 IBXPYPUJPLLOIN-UHFFFAOYSA-N 2702 2980 3090
Vanillin 25.42 152.04741 7.741 MWOOGOJBHIARFG-UHFFFAOYSA-N 2529 13860434 HMDB12308 1183?from=summary
Pramiracetam 15.91 269.21007 8.603
4-Amino-DL-phenylalanine 17.54 180.08968 5.066
N-Phenyl-beta-D-glucopyranosylamine 16.67 255.11016 5.407
N-Propionylmethionine 38.98 205.07708 6.574
2908 39.13 85.08964 7.126
2-(2-Ethoxyethoxy)ethanol 15.38 134.0944 5.826
Senkyunolide A 57.58 192.11508 10.016
(10E,15Z)-9,12,13-Trihydroxy-10,15-octadecadienoic acid 69.23 328.22464 10.686 MKYUCBXUUSZMQB-MKZMYESJSA-N 7750 22912859 HMDB35919 44559173
Dibutyl malate 35.9 246.14668 6.644
4-Methylene-2-oxoglutarate 15.79 158.02034 2.104
Anhalamine 21.02 209.10515 5.816
Methyl tyrosinate 27.03 195.08949 5.65 MWZPENIJLUWBSY-VIFPVBQESA-N 3276 63818 HMDB29217 C03404 70652
Diethyleneglycol diacetate 28.21 190.08425 6.714
3-Methylbutanoic acid 23.08 102.06843 7.75
N-[(5S)-5-Amino-5-carboxypentanoyl]cysteinyl-D-valine 29.9 363.14279 5.395
Maraniol 39.02 204.07848 11.051
Phytosphingosine 66.67 317.29277 11.752 AERBNCYCJBRYDG-KSZLIROESA-N 545 108921 HMDB04610 C12144 122121
5-Phenylvaleric acid 51.35 178.09918 9.444
NP-020515 59.32 256.13038 8.384
(8S,9Z)-9-Heptadecene-4,6-diyne-1,8-diol 65.52 262.19295 9.101
(2S)-2-Amino-8-oxodecanoic acid 64.18 201.13653 8.173
2085522 14.55 138.07929 5.579 BAHPQISAXRFLCL-UHFFFAOYSA-N 7467 11481 C19218 11976
2-(8-Hydroxy-4a,8-dimethyldecahydro-2-naphthalenyl)acrylic acid 47.62 274.1566 9.959 FXKCXGBBUBCRPU-UHFFFAOYSA-N 7532 434297 496073
(+/-)-C75 57.69 236.14083 9.189 VCWLZDVWHQVAJU-UHFFFAOYSA-N 6613 3456585 4248455
3-(1,2-Dihydroxyethyl)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl 3-amino-2,3,6-trideoxyhexopyranoside 43.75 545.18917 9.76
Propylparaben 28.21 180.07845 10.202 QELSKZZBTMNZEB-UHFFFAOYSA-N 2880 6907 HMDB32574 7175
2-Acetyl-3,5-dimethylfuran 44 138.06811 7.709
N-(1H-Indol-3-ylcarbonyl)glycine 13.64 218.06915 7.322
HC blue 2 24 285.1322 5.765
Atropaldehyde 23.81 132.05751 7.318
phenylpropiolic acid 11.11 146.0365 8.113
N~1~-(5-Aminopentyl)-N~2~-(1H-indol-3-ylacetyl)-L-aspartamide 26.32 373.20961 6.61
Sulfacytine 13.04 294.07858 5.204
Isotretinoin 77.42 300.20858 13.265 SHGAZHPCJJPHSC-XFYACQKRSA-N 1177 4445539 HMDB06219 5282379
2-Acetamido-4-methylphenyl acetate 24.56 207.08956 7.81
NP-006656 41.18 252.13599 7.804
(6Z)-6-Tetradecene-1,3-diyne-5,8-diol 56.1 220.1463 8.629
Imagabalin 45.16 173.14154 5.499
(3S,9S,14aR)-3,6-Dimethyl-9-{6-[(2S)-2-oxiranyl]-6-oxohexyl}decahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetrone 43.33 436.23096 7.023
noradrenaline 25.71 169.07391 6.44
(Z)-N-[(2S)-2-{(Z)-[(2S)-2-Amino-1-hydroxy-3-methylbutylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]-4-hydroxy-5-phosphononorvaline 32.8 468.20987 5.948
NP-002854 39.13 238.11852 10.517
Sakuranetin 33.33 286.08378 11.6 DJOJDHGQRNZXQQ-UHFFFAOYSA-N 3487 308963 348130
tetrahomomethionine 43.52 205.11371 7.491
Oxohongdenafil 13.16 480.25469 6.952 ADYHMKHETXNXBT-UHFFFAOYSA-N 862 52084709 92135826
2-Hydroxyquinoline 15.69 145.05269 7.103 LISFMEBWQUVKPJ-UHFFFAOYSA-N 7177 5816 C06338 6038
Genistein 23.38 270.05242 9.939 TZBJGXHYKVUXJN-UHFFFAOYSA-N 24 4444448 HMDB03217 C06563 5280961
L-3-hydroxykynurenine 29.76 224.07965 6.328
methyl 3,5-ditert-butyl-4-hydroxybenzoate 11.59 264.17172 9.577 UPVYFJALDJUSOV-UHFFFAOYSA-N 804 68160 75639
3-[2-(3-Hydroxyphenyl)ethyl]-5-methoxyphenol 16.67 244.1097 8.694 VYQXIUVIYICVCM-UHFFFAOYSA-N 7815 8642400 HMDB30636 10466989
(3E)-3-propylidenephthalide 14.29 174.06798 7.315
9-Oxo-10(E),12(E)-octadecadienoic acid 81.82 294.21931 14.406 LUZSWWYKKLTDHU-SIGMCMEVSA-N 5838 4446138 5283011
Rilmenidine 20.37 180.12619 3.496 CQXADFVORZEARL-UHFFFAOYSA-N 4975 61963 C11120 68712
N-Methylcaprolactam 41.67 127.09978 3.765 ZWXPDGCFMMFNRW-UHFFFAOYSA-N 1415 16434 17369
nitrilotriacetic acid 22.39 191.04296 2.092 MGFYIUFZLHCRTH-UHFFFAOYSA-N 2819 8428 C14695 8758
(2R)-4-[(E)-2-{[(1S)-1-Carboxy-4-hydroxybutyl]amino}vinyl]-2,3-dihydro-2,6-pyridinedicarboxylic acid 37.84 326.11135 5.105
2638 17.95 258.16336 1.764
Fasoracetam 19.23 196.12135 5.03
235BBF3K97 71.43 268.21882 17.383
11-Nor-9-carboxy-thc 28.43 344.19869 7.841 YOVRGSHRZRJTLZ-UHFFFAOYSA-N 2472 97019 107885
Cyclopentanone 16.22 84.05759 6.107
Dipropylene glycol 25 134.09428 5.258 SZXQTJUDPRGNJN-UHFFFAOYSA-N 1367 30445 32857
Methantheline 18.18 340.19289 6.869
2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one 22.22 181.0376 6.356
Benzyl benzoate 14.08 212.08358 9.044
TCMDC-131928 16 500.16719 1.834
napropamide-M 29.51 271.15366 5.021 WXZVAROIGSFCFJ-UHFFFAOYSA-N 78 25304 C18868 27189
Monobutyl phthalate 33.33 222.08911 10.861 YZBOVSFWWNVKRJ-UHFFFAOYSA-N 2821 8257 HMDB13247 8575
2,4-Dimethylbenzaldehyde 45 134.0732 8.12 GISVICWQYMUPJF-UHFFFAOYSA-N 6558 21105885 HMDB32142 61814
4-Ethylbenzaldehyde 42.31 134.07238 8.117 QNGNSVIICDLXHT-UHFFFAOYSA-N 6570 21105903 HMDB32024 20861
1-(4-Butylphenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine 18.18 273.19397 8.033
S-methylglutathione 66.67 321.0992 3.508
afegostat 49.23 147.08949 2.799
3-Methyl-2-butenyl caffeate 34.38 248.10428 9.641
3-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethenyl]-2,5-dihydrofuran-2-one 37.33 332.19851 9.276
3422 65.52 166.13572 10.012
4-hydroxy-4-(indol-3-ylmethyl)glutamic acid 35.21 292.10607 4.854
4-Vinylcatechol 46.34 136.05246 7.067
5-(2,4,5-Trihydroxybenzyl)dihydro-2(3H)-furanone 25.71 224.0683 8.726
3-(3-Oxopropyl)phenyl hydrogen sulfate 15.18 230.02443 9.037
2,3,4,9-Tetrahydro-1H-beta-carboline-1,3-dicarboxylic acid 30.19 260.07946 4.783
NP-005519 46.67 266.11487 8.099
1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1,3-dicarboxylic acid 24.05 274.09489 8.775
Panthenol 64.29 205.13141 2.752 SNPLKNRPJHDVJA-UHFFFAOYSA-N 535 4516 HMDB04231 4678
3-(3-Oxo[1,2,4]triazolo[4,3-a]pyridin-2(3H)-yl)propanoic acid 16.42 207.0647 2.105
L-Pyroglutamic acid 31.71 129.04262 8.757 ODHCTXKNWHHXJC-VKHMYHEASA-N 1831 7127 HMDB00267 C01879 7405
Buflomedil 22.99 307.1788 8.696 OWYLAEYXIQKAOL-UHFFFAOYSA-N 1935 2373 2467
3305 43.1 126.06826 7.042
Amipylo 12.5 302.17225 10.34
Hydroxycitronellal diethyl acetal 50 246.2193 14.457
(2,2,7,7-Tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl)methyl sulfamate 11.43 339.09867 2.014
Furaneol 22.73 128.04744 7.495
nylon cyclic dimer 28.26 226.16802 7.333
MFCD00046108 29.17 154.06298 6.484
Lophocerine 22.37 249.17041 10.983
N-acetyl-9-O-acetylneuraminic acid 30 351.11772 5.281
(2R,6S)-2,6-Diamino-3-hydroxyheptanedioic acid 41.94 206.09038 1.64
methyprylon 49.02 183.12602 6.335 SIDLZWOQUZRBRU-UHFFFAOYSA-N 7329 4018 HMDB15239 4162
RG7900000 36.36 218.188 9.564
N-[3-Carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]glutamic acid 25.49 321.0694 1.971
BIS-FERULAMIDOBUTANE 44.44 440.19421 8.778
Allyl (2Z)-3-phenylacrylate 29.03 188.08359 9.128
8-Azabicyclo[3.2.1]octane-1,2,3,4-tetrol 30.36 175.08446 6.445
cis-4-Hydroxycyclohexylacetic acid 39.29 158.09423 5.615
milipertine 17.14 409.23804 6.789
(5S)-5-Benzyl-2,4-imidazolidinedione 20 190.07412 6.465
1,3,4-Trihydroxy-5-oxocyclohexanecarboxylic acid 18.92 190.04768 5.226
NP-005397 55.81 342.2037 9.464
(1S,4aR,5S)-5-[(3E)-5-Methoxy-3-methyl-5-oxo-3-penten-1-yl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid 32 348.22999 7.366 AKIRMBMADXTLAC-BMXXHOQXSA-N 7868 22912885 23928101
2,3-Dimethoxy-5-methyl-6-(3-methyl-2-buten-1-yl)-1,4-benzenediol 33.72 252.1357 7.981
LN 55.56 383.14157 1.577 KFEUJDWYNGMDBV-RPHKZZMBSA-N 506 7975931 9800166
4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone 20.37 223.09653 5.052
Indole-3-glyoxal 10.71 173.04773 7.327
Ro 20-1724 19.77 278.16265 7.078
arg-ser 43.18 261.14327 1.744
Purinol 11.11 136.03851 5.112
Perazine 11.59 678.34568 5.612 WEYVCQFUGFRXOM-UHFFFAOYSA-N 2447 4582 4744
3-(3-methylthio)propylmalic acid 42.71 222.05646 4.818
lys-thr 21.77 247.15242 8.325
allixin 51.02 226.12024 7.966
(2E)-N-(4-Aminobutyl)-3-(2,4-dihydroxy-3-methoxyphenyl)acrylamide 29.41 280.14205 6.183
Traumatic Acid 46.25 228.13406 8.785
3-(Benzylsulfinyl)alanine 10.53 227.06149 6.358
2-[3-(Hydroxymethyl)-2-oxiranyl]phenol 22.22 166.06306 4.684
NP-007065 41.67 154.06298 8.371
1722018 56.52 145.11036 6.072
2-Acetyl-1-methylpyrrole 14.71 123.06808 1.695
1-guanidino-1-deoxy-scyllo-inositol 23.68 221.10104 1.96
Cepharadione A 25 305.06854 12.386
Ethyl furfurylacetate 41.03 168.07862 6.371
Methyl (3aR,5Z,9E,11aS)-10-methyl-3-methylene-2-oxo-2,3,3a,4,7,8,11,11a-octahydrocyclodeca[b]furan-6-carboxylate 50.68 276.13502 9.566
aceprometazine 10.19 326.14767 5.105 XLOQNFNTQIRSOX-UHFFFAOYSA-N 1865 24249 26035
DL-a-Aminocaprylic acid 53.85 159.12584 9.422
Cyclohexanone 35.42 98.07344 6.513
Benzoyl-y-tropeine 20 245.14143 12.83
(Z)-1,3-Octadiene 15.91 108.09419 9.022
Lathodoratin 26.32 206.05787 8.726
Palmitoleic acid 53.06 254.22426 13.661 SECPZKHBENQXJG-FPLPWBNLSA-N 1256 393216 HMDB03229 C08362 445638
3-Methylthiofentanyl 25.64 356.19469 6.643
Tetrahydrocortisone 26.92 346.21502 8.843 SYGWGHVTLUBCEM-ZIZPXRJBSA-N 6173 5657 C05470 5866
cis-5,6-dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylic acid 57.69 198.08914 7.045
DL-Histidine 35.71 155.06949 1.497
2444643WXK 16.67 238.12042 10.032
PLH 55.56 182.60318 5.884
N-(2-Acetylphenyl)formamide 35.19 163.06329 6.406
4-Methylumbelliferyl-a-D-glucopyranoside 26.79 338.09991 8.31
1,5-Dimethyl-8-[(1E)-3-oxo-1-buten-1-yl]-6-oxabicyclo[3.2.1]octan-3-one 49.21 222.12529 8.669
2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid 65.83 191.07935 2.663
Styrene 19.19 104.06331 11.572
Benzylpenicillin 35.9 334.10207 6.194 JGSARLDLIJGVTE-MBNYWOFBSA-N 2743 5693 HMDB15186 C05551 5904
(2E)-3-(3,4-Dimethoxyphenyl)acrylic acid 41.82 208.07349 8.582 HJBWJAPEBGSQPR-GQCTYLIASA-N 1294 626174 HMDB34315 717531
N-(3-Carboxypropanoyl)-5-hydroxynorvaline 33.01 233.08986 6.058
2,2'-[1,2-Propanediylbis(oxy)]diethanol 12.9 164.10495 5.646
NP-011220 36.05 210.13686 7.469
lidamidine 15.05 220.13101 5.701
NP-021844 76.19 270.14637 10.359
NP-008952 58.06 228.13405 10.026
4-(2-Hydroxy-2-propanyl)-1-cyclohexene-1-carboxylic acid 40.35 184.10977 9.801
N-(3-acetamidopropyl)pyrrolidin-2-one 35.94 184.12102 4.737
(+/-)8-HEPE 59.09 300.2087 11.491 WLOUCHKFBGGNEB-GXIKJMEPSA-N 9752 17220811 16061128
AE1300200 21.98 281.08149 7.296
DG8734020 21.43 150.0681 9.006 OPVAJFQBSDUNQA-UHFFFAOYSA-N 2597 11576 HMDB02237 12073
(+)-Saxitoxin 21.31 299.13487 5.018 RPQXVSUAYFXFJA-HGRQIUPRSA-N 8273 34106 37165
(-)-(alpha)-Kainic Acid 46.43 213.10008 5.875
Syringaldehyde 24.47 182.05791 9.534
coniferyl aldehyde 28.57 178.06347 8.463
PYRIDOXAMINE 35.09 168.08991 5.569 NHZMQXZHNVQTQA-UHFFFAOYSA-N 568 1023 HMDB01431 C00534 1052
EUROPINE 32.18 329.18367 6.886
asn-arg 38.3 288.15675 6.275
ophthalmic acid 68.42 289.12789 3.705
(9E)-9-Undecenal 50 168.15134 10.748
ostruthin 37.72 298.15665 10.688 INBMTJJPUABOQJ-VGOFMYFVSA-N 7507 4444768 C09281 5281420
Abacavir 14.58 286.15268 7.012 MCGSCOLBFJQGHM-SCZZXKLOSA-N 7548 390063 HMDB15182 441300
(E)-2-Butenyl-4-methyl-threonine 67.16 187.121 2.998
N-Acetyl-L-cysteine 41.18 163.03017 10.108 PWKSKIMOESPYIA-BYPYZUCNSA-N 511 11540 HMDB01890 12035
Ga 10.62 297.14765 8.366
D-Erythro-sphingosine 1-phosphate 75 379.24855 12.279 DUYSYHSSBDVJSM-KRWOKUGFSA-N 1213 4446673 C06124 5283560
5-{[1-(3-Hydroxypropoxy)-2-methyl-2-propanyl]amino}-3,4-dihydro-1(2H)-naphthalenone 35.38 291.18101 6.294
(2Z)-3-Phenyl-2-propen-1-yl propionate 36 190.09925 10.926
2-Amino-2-deoxy-4-O-β-D-galactopyranosyl-D-glucose 55 341.13199 1.573
2-(2-Hydroxy-2-propanyl)-4-methoxy-7-methyl-2,3,6,7-tetrahydro-9H-furo[3,2-h]isochromen-9-one 19.35 292.13078 8.916
Guaifenesin Metabolite 40.68 212.06836 5.928
Acetylhistamine 31.18 153.09024 17.757 XJWPISBUKWZALE-UHFFFAOYSA-N 316 62805 HMDB13253 C05135 69602
(1S,6S)-6-Aminooctahydro-1-indolizinyl acetate 20.69 198.13663 7.646
1,2-Benzoquinone 11.76 108.02128 5.477
(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one 36.11 302.07877 10.346
indoline-2-carboxylic acid 32 163.06329 7.593
octadiene 14.29 110.10983 8.439
3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid 38.61 184.07351 6.663
Bumadizone 21.05 326.16498 4.702
Indole-3-acetic-acid-O-glucuronide 20.75 351.09558 7.445
3-O-methylgallic acid 9.76 184.03712 6.657
dihomomethionine 51.23 177.08238 5.7
2-(Acetylamino)-4-phenylbutanoic acid 37.25 221.10507 8.563 CNQZAOFOKXXEOB-UHFFFAOYSA-N 4326 198342 227943
Cuprizon 14.63 278.17239 8.254
11-Aminoundecanoic acid 54.88 201.17282 8.127
HC Blue 1 19.78 255.12143 5.666
Exemestane 41.38 296.17747 9.709 BFYIZQONLCFLEV-DAELLWKTSA-N 1034 54278 HMDB15125 C08162 60198
1783697 20 202.08401 6.675
sphinganine 46.88 301.29789 12.422 OTKJDMGTUTTYMP-ZWKOTPCHSA-N 391 82609 HMDB00269 C00836 91486
5-Hydroxyindole-3-acetic acid 19.57 191.05818 7.037 DUUGKQCEGZLZNO-UHFFFAOYSA-N 256 1760 HMDB00763 C05635 1826
2-Methyl-5-propionylfuran 41.3 138.0681 7.492 BXLPZYAVKVFXEO-UHFFFAOYSA-N 3286 74682 82757
INDOLEACETYL GLUTAMIC ACID 18.75 304.10579 7.942
Leu-Gly-Pro 61.22 285.16871 5.909
Paprazine 16.67 283.12264 4.858 RXGUTQNKCXHALN-BJMVGYQFSA-N 7721 4523095 HMDB39521 5372945
N-[2-(4,6-Dihydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide 11.35 264.11087 7.129
2,6-dimethyldeca-2,4,6,8-tetraenedial 64.86 190.09925 8.777
N~6~,N~6~-Dimethyllysine 37.41 174.13678 3.779
Gly-Phe 26.53 222.10064 5.802
tyr-thr 20.55 282.12346 7.624
1-heptadecen-4,6-diyn-3,9,10-triol 43.82 278.18787 9.544
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-phenylethoxy)oxane-3,4,5-triol 28 284.12419 7.949
asn-val 52.78 231.12187 5.955
(11E,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid 80 310.21428 13.417
methaphenilene 11.76 260.13701 5.899
1-Cyclohexenecarboxylic Acid 28.93 126.06818 5.607
Piperidione 45.68 169.11021 5.327
N-[(1R,5S)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl]-2-oxo-2,3-dihydro-1H-benzimidazole-1-carboxamide 14.55 300.15716 7.82
β-Methyl-γ-decalactone 41.94 184.14618 9.849
Kynurenine 30.51 208.08499 3.872
Carbendazim 13.04 191.06959 4.874 TWFZGCMQGLPBSX-UHFFFAOYSA-N 2868 23741 HMDB31769 C10897 25429
L-topaquinone 21.88 211.04802 6.489
Matairesinol 31.88 358.1411 9.953 MATGKVZWFZHCLI-LSDHHAIUSA-N 7908 106491 HMDB35698 C10682 119205
6-Hydroxy-5-methyl-4,11-dioxoundecanoic acid 47.73 244.13089 8.308
cotinine N-oxide 18.64 192.0901 6.233
2-MeO-E1 19.23 300.17223 12.345 WHEUWNKSCXYKBU-QPWUGHHJSA-N 161 389515 HMDB00010 C05299 440624
5-Benzyldihydro-2(3H)-furanone 41.38 176.08365 9.133
pilocarpidine 26.7 194.10698 9.54
N-Acetylserotonin 24.56 218.10592 7.153 MVAWJSIDNICKHF-UHFFFAOYSA-N 313 879 HMDB01238 C00978 903
3,4'-Dihydroxy-5,5'-dimethoxybibenzyl 34.29 274.12012 10.611 BMSPEISBKGSBTR-UHFFFAOYSA-N 7972 8396671 10221179
2-(2E)-2-Octen-1-ylcyclopentanone 42.5 194.16703 8.68
Corticosterone 35.56 346.21438 7.92 OMFXVFTZEKFJBZ-HJTSIMOOSA-N 354 5550 HMDB01547 C02140 5753
Cinchonan-9-ol 27.42 294.17405 5.382
. 61.76 186.16189 10.74 WWZKQHOCKIZLMA-UHFFFAOYSA-N 2704 370 HMDB00482 C06423 379
Isobornyl methacrylate 19.18 222.16191 9.042 IAXXETNIOYFMLW-UHFFFAOYSA-N 768 22575 24153
Cladinose 31.29 176.10471 5.612
NP-004036 57.29 230.15179 7.848
(-)-salinosporamide A 42.31 313.10796 7.678
Brassylic acid 56 244.16707 11.15
n-Amylbenzene 15.94 148.12518 10.014
Ethylparaben 25 166.06287 8.671 NUVBSKCKDOMJSU-UHFFFAOYSA-N 2088 13846749 HMDB32573 8434
Trideca-1,3,5-triene-7,9,11-triyne 15.52 166.07845 9.07
Bufotalin 16.67 444.24676 12.073
(-)-Shikimic acid 17.37 174.05264 3.313
N-[(2S)-2-Hydroxypropanoyl]-L-tryptophan 23.68 276.11059 5.961
(-)-carnegine 22.45 221.14095 5.828
2-Aminooctadec-4-yne-1,3-diol 58.06 297.26656 11.448 YJXGFSAKPYAXAY-UHFFFAOYSA-N 6640 2081631 2802958
3-oxolauric acid 25 214.15678 10.75
Docosahexaenoic acid ethyl ester 88.89 356.27123 10.787 ITNKVODZACVXDS-YNUSHXQLSA-N 6592 8007148 C16185 9831416
TO0127900 25.71 155.13111 2.924
2'-O-Methyladenosine 29.33 281.11214 5.301 FPUGCISOLXNPPC-IOSLPCCCSA-N 860 280913 102213
Plantamajoside 11.48 640.20564 5.979
2-methyl-4-ethyl-5-propyloxazole 41.13 153.11534 8.429
2-(2-methylthioethyl)malic acid 38.39 208.04039 2.488
5-Butyloxazole 36.54 125.08406 6.737
NP-004038 67.57 246.15914 9.58
N6-Dimethyladenosine 17.59 295.12779 5.974
N-adenylyl-L-phenylalanine 41.94 494.13051 4.625
Eluxadoline 14.81 569.26879 6.633
ser-trp 34.92 291.1221 6.345
2-Butyl-6-methoxyphenol 35.82 180.11495 8.366
9-fluoro-17?-oxa-dextro-homoandrosta-1,4-diene-3,11,17-trione 27.48 332.14418 6.522
tetrahydrocortisol 9.52 366.24 8.775
3,4-Methyleneadipic acid 28.3 170.05786 5.972
(6R,7S)-6,7-Dihydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2E)-2-methyl-2-butenoate 26.74 255.14643 9.175
NP-016714 47.37 290.11348 9.656
NL8513000 23.08 191.09461 8.067
2-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-2,3-dihydropyran-6-one 34.62 292.13072 9.432
8-Azabicyclo[3.2.1]octane-1,2,4,7-tetrol 25.86 175.08441 5.441
N-(2,4-Dihydroxy-5-methoxybenzoyl)glycine 28.89 241.0584 5.791
6-[(1E)-3-Hydroxy-1-buten-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-one 49.41 224.14104 7.784
N-Pentacosanoylglycine 40.74 439.40225 13.992
MFCD07778083 28.36 558.31591 5.752
Diethyl (2R,3R)-2-hydroxy-3-methylsuccinate 25 204.09977 6.705
CY9070000 17.39 134.10959 7.348
Cilostazol 23.44 369.21543 7.767
6-(5-Methyl-4-hexen-2-yl)-9H-purine 13.01 216.13619 7.417
Methyl alpha-aspartylphenylalaninate 46.34 294.12156 6.36
3,4,5-Trimethoxyphenyl ß-D-glucopyranoside 21.19 346.1257 6.544
spinacine 19.18 167.06938 4.496
Benzylformamide 23.4 135.06844 7.792 IIBOGKHTXBPGEI-UHFFFAOYSA-N 817 72839 C15561 80654
phe-asn 32.71 279.12169 5.748
(S)-Equol 28.57 242.09403 10.011 ADFCQWZHKCXPAJ-GFCCVEGCSA-N 5832 82594 HMDB02209 C14131 91469
.ALPHA.-TOCOPHERONIC ACID 54.67 294.14617 8.685
Thiethylperazine 14.29 399.17489 1.94 XCTYLCDETUVOIP-UHFFFAOYSA-N 7237 5245 HMDB14516 C07132 5440
cuscohygrine 20 224.18852 11.221
(2Z,4E)-2,4-Hexadienedial 20.93 110.03698 4.713
Taxifolin 24.44 304.05809 8.014 CXQWRCVTCMQVQX-LSDHHAIUSA-N 3490 388626 C01617 439533
PPG n4 21.71 250.17787 7.72 QVHMSMOUDQXMRS-UHFFFAOYSA-N 5462 82386 91234
1937030 25 150.06808 5.704
CU8460000 20.63 196.07365 5.657 IAJBQAYHSQIQRE-UHFFFAOYSA-N 1283 19331 HMDB29648 20525
Acetanisole 25 150.06815 6.91 NTPLXRHDUXRPNE-UHFFFAOYSA-N 6574 13835344 HMDB32570 7476
U-69593 16.67 356.25325 14.424 PGZRDDYTKFZSFR-ONTIZHBOSA-N 8376 94828 105104
GNH 31.03 326.1371 6.718
1-(2-{[benzyl(methylsulfonyl)amino]methyl}phenyl)-4-piperidinecarboxylic acid 10 424.14906 11.389
1-[5-(4-Hydroxy-2-butanyl)-2-methyltetrahydro-2-furanyl]-4-methyl-2-pentanone 36 256.20344 12.641
Dipivefrin 27.56 351.20467 7.698
deoxyhypusine 41.38 217.179 4.764
3,4-Methylenedioxyamphetamine 20.83 179.09463 7.04 NGBBVGZWCFBOGO-UHFFFAOYSA-N 3061 1555 HMDB41931 1614
Naltrexone 13.49 341.16592 9.73 DQCKKXVULJGBQN-XFWGSAIBSA-N 816 4514524 HMDB14842 C07253 5360515
R-Soterenol 10.39 288.11419 8.705
5-hydroxyindole acetaldehyde 29.03 175.06328 7.037
Folic acid 23.33 441.13887 6.174 OVBPIULPVIDEAO-LBPRGKRZSA-N 1204 5815 HMDB00121 C00504 6037
cartazolate 10.71 290.17265 6.468
lys-leu 56 259.18936 4.061
Dolichotheline 18.68 195.13721 5.649
N-pentylpantothenamide 52.17 288.20476 4.05
MI5550000 48.91 232.18252 9.125
6,7,9-Trihydroxy-3,6,9-trimethyl-3a,4,5,6,7,8,9,9b-octahydroazuleno[4,5-b]furan-2(3H)-one 43.28 282.14622 8.962
Talarozole 15.52 377.1686 7.534
3165 37.31 112.08772 8.327
(2E,4E,7Z)-2,4,7-Decatrienal 47.5 150.10442 9.793
UNII:6S7S02945H 42.42 211.19351 8.544
Nandrolone 30.77 274.19478 8.838 NPAGDVCDWIYMMC-IZPLOLCNSA-N 288 9520 9904
L-Cysteinylglycine disulfide 52.08 297.04519 5.95
cis-3-(carboxyethyl)-3,5-cyclohexadiene-1,2-diol 39.06 184.07351 5.817
2-Hydroxy-3-isobutyl-9,10-dimethoxy-1,2,3,4,6,7-hexahydro-11bH-benzo(a)quinolizine 28.57 319.21454 9.149
(±)-Equol 29.82 242.09415 10.458 ADFCQWZHKCXPAJ-UHFFFAOYSA-N 1363 339332 382975
N-Nonanoylglycine 46.75 215.15209 8.655
riboprine 14.81 335.15898 8.46
(3aR,4aS,5R,6S,8S,9aR)-5,6-dihydroxy-4a,8-dimethyl-3-methylidene-dodecahydroazuleno[6,5-b]furan-2-one 29.11 266.15158 8.927
1794967 37.44 285.23022 9.166
3-(5-tert-Butyl-3-hydroxy-1,2-oxazol-4-yl)-L-alanine 12.5 228.11083 7.774
N-(4-Oxobutyl)-L-glutamine 37.04 216.11141 6.256
Inspra 14.04 414.2039 5.464 JUKPWJGBANNWMW-VWBFHTRKSA-N 2079 10203511 HMDB14838 443872
testolic acid 50 320.19829 11.766
N-Acetyl-L-phenylalanine 26.92 207.08975 5.617 CBQJSKKFNMDLON-JTQLQIEISA-N 314 67404 HMDB00512 C03519 74839
Tocainide 28.26 192.1261 5.833
Resorcinol diglycidyl ether 20 222.08891 9.21 WPYCRFCQABTEKC-UHFFFAOYSA-N 7270 7305 C19228 7586
YLK 47.83 422.25304 5.127
LT9970000 25 251.15187 10.97 QTDRLOKFLJJHTG-UHFFFAOYSA-N 1630 39512 C18912 43359
Leonurine 34.57 311.14775 5.848
Formylkynurenine 42.86 236.07958 5.078
Hexyl 2-furoate 33.87 196.11025 7.473
Ethyl-3-thiopropionate 10.53 134.03956 1.867
6,9a-Dihydroxy-4-methoxy-3,4a,5-trimethyl-4a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(4H)-one 33.77 296.16194 8.686
ML-236C 64.29 290.1878 11.595
Flossonol 50.75 220.10978 10.032
Dinobuton 17.65 326.11098 5.416
4-Hydroxyphenyl hydantoin 13.46 192.0545 5.428
3,4,5-Trimethoxyphenyl acetate 22.03 226.08398 8.68
Z-Maleylacetic acid 14.29 158.02159 6.029
Pregabalin 67.65 159.12593 6.745 AYXYPKUFHZROOJ-ZETCQYMHSA-N 2362 4589156 HMDB14375 5486971
Ethyl N-[(2-isopropyl-5-methylcyclohexyl)carbonyl]glycinate 54.12 269.19882 10.212
4-Piol 21.21 168.08982 5.267
Heptadec-1,7,9-trien-11,13,15-triyne 13.79 222.14017 5.191
3-[(1S)-2-Cyclohexen-1-yl]-L-alanine 65.08 169.11004 7.033
4-(5-Hydroxy-2-methyl-2-azabicyclo[2.2.2]oct-5-yl)-3-methylbutanoic acid 48.48 241.16757 7.36
Cyclopamine 24.24 411.31343 12.608
4-methylocta-2,4,6-trienedial 46.34 150.06801 6.331
METIPRANOLOL 32.26 309.19382 9.056
1-Phenyl-2-hexanone 38.71 176.12005 10.024
Dihydrokavain 71.05 232.10957 9.875
4-phenylbutanic acid-O-sulphate 30.43 244.04009 9.337
NP-013210 37.5 188.08385 8.634
6-[(2E,6E)-7-(5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-yl)-6-methylhepta-2,6-dien-2-yl]-3-methyl-5,6-dihydro-2H-pyran-2-one 50.94 312.1732 8.029
(+/-)-Tetrabenazine 34.4 317.19903 7.999
3-Carbamoyl-2-phenylpropionic acid 28.85 209.06872 7.588
PEG n13 28 607.37696 7.32 AKWFJQNBHYVIPY-UHFFFAOYSA-N 3167 78633 87168
ilomastat 31.94 388.20902 9.631
Sulfurol propionate 19.08 199.06663 10.08
NP-001501 30.88 283.13161 8.044
Cervonoyl ethanolamide 88.57 372.26606 13.159
2-[(5-Hydroxy-1H-indol-3-yl)methyl]-1,3-thiazolidine-4-carboxylic acid 15.38 278.07233 8.7
EL9600000 34.15 148.08885 7.533
L-Alanyl-L-glutamine 27.69 217.10553 6.07
capuride 55.74 186.13671 5.927
PPK 48 680.4219 5.933
Oxindole 15.22 133.05278 7.318 JYGFTBXVXVMTGB-UHFFFAOYSA-N 616 284794 C12312 321710
4a-Hydroxy-2-methoxy-7,7,8b-trimethyldecahydrocyclopropa[4,5]indeno[5,6-c]furan-5-yl acetate 16.09 324.1933 9.467
(1Z)-N-[2-(3-Hydroxy-5-methoxy-2,3-dihydro-1H-indol-3-yl)ethyl]ethanimidic acid 32.56 250.13168 6.946
flamenol 13.95 140.04733 7.111
MFCD00055957 14.55 156.066 6.698
8-Hydroxy-5,8a-dimethyl-3-methylene-3a,4,4a,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one 55.74 248.14101 8.519
3-(4-Hydroxy-3-methoxyphenyl)-2-oxiranecarboxylic acid 21.84 210.05291 6.985
3-methoxy-4-hydroxyphenylhydracrylic acid 25.5 212.06842 8.596
Quinolacetic acid 27.27 168.04212 7.017
17-(Hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.0~1,13~.0~4,12~.0~5,9~]nonadeca-5(9),6,10-trien-17-ol 20 314.18797 11.673
Idanpramine 21.05 423.21248 5.573
(1S)-6-Acetamidooctahydro-1-indolizinyl acetate 24.05 240.14716 8.197
Methylphenobarbital 18.34 246.10041 8.146 ALARQZQTBTVLJV-UHFFFAOYSA-N 7313 7972 HMDB14987 C07829 8271
3,14-dihydro-15-keto-tetranor Prostaglandin E2 45.12 320.16532 9.066 FGACPXKRXBKDQL-MGPQQGTHSA-N 9791 29341954 71684706
Timonacic 27.59 133.01969 4.267
L-Ethionine 33.33 163.06677 4.796
casimiroedine 22.62 417.19263 5.599
(6R,8Z)-6-Hydroxy-3-oxo-8-tetradecenoic acid 71.74 256.16725 10.063
7,8-dihydroxykynurenic acid 9.52 221.03229 5.737
Tulipalin A 12.5 98.03721 7.014
CYCLOTRIDECANOLIDE 23 212.17754 7.392
libenzapril 35.38 363.17929 9.027
Hydroferulic acid 27.85 196.0735 7.072
NP-001445 67.24 326.20891 8.787
DPK 50.82 680.34946 4.991
ethylbenzoate 26.19 150.06806 7.076 MTZQAGJQAFMTAQ-UHFFFAOYSA-N 715 6897 HMDB33967 7165
Cyclo(leucylprolyl) 38.71 210.13701 7.057 SZJNCZMRZAUNQT-UHFFFAOYSA-N 7656 92947 HMDB34276 102892
1-Tetradecylamine 22.58 213.24549 11.317 PLZVEHJLHYMBBY-UHFFFAOYSA-N 1724 15389 16217
Cinnamaldehyde 17.02 132.05751 8.638 KJPRLNWUNMBNBZ-QPJJXVBHSA-N 1762 553117 HMDB03441 C00903 637511
NP-014175 47.83 316.20325 14.076
4-Ethylguaiacol 12.5 152.0837 5.87
Cefuroxime axetil 11.54 510.1087 5.712
8-Hydroxy-5,5,9,14-tetramethyl-7,15-dioxapentacyclo[11.3.1.0~1,10~.0~4,9~.0~14,16~]heptadecan-6-one 10.71 320.19825 10.936
.alpha.-Apocholic acid 32.14 390.27665 11.98
Piceid 22.73 390.13049 9.078
(4R,6R)-4-Hydroxy-6-{2-[(1R,2R,3S,6R,8aR)-3-hydroxy-2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydro-1-naphthalenyl]ethyl}tetrahydro-2H-pyran-2-one 53.33 322.21424 11.707
4-HOBA 15.22 123.0686 7.089
(3E)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione 15.79 180.08989 7.803
NP-008993 55.17 296.23488 13.977
cystophorene 25.61 150.14085 10.748
MFCD00056023 29.41 234.10034 9.442
thr-ile 39.86 232.14231 7.517
pentobarbital 28.77 226.13165 6.55 WEXRUCMBJFQVBZ-UHFFFAOYSA-N 7361 4575 4737
N(2)-succinyl-L-glutamic acid 41.38 247.0691 2.412
5-Formyl-2-furoic acid 21.57 140.01092 8.761
N,N-Bis(2-hydroxyethyl)dodecanamide 37.35 287.24583 9.197
Stearidonic acid 55.56 276.20858 13.309
Glycitein 20.83 284.068 9.084 DXYUAIFZCFRPTH-UHFFFAOYSA-N 428 4476508 HMDB05781 C14536 5317750
4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoic acid 24.07 206.09359 10.392
N,N-Diethyl-4-methyl-1-piperazinecarboxamide 4-oxide 13.92 215.1633 5.958
epi-Tulipinolide 58.33 290.15175 9.992
MFCD00130070 48.74 171.16239 7.386
9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.0Âa,âµ]undec-6-ene-6-carboxylic acid 51.35 250.15671 10.566
(+/-)-Coniine 29.79 127.13624 5.252 NDNUANOUGZGEPO-UHFFFAOYSA-N 1997 9591 9985
Pleuromutilin 17.02 400.22449 12.146
Mesalazine 15.52 153.04256 6.847 KBOPZPXVLCULAV-UHFFFAOYSA-N 1199 3933 HMDB14389 4075
Methyl 9-oxononanoate 50 186.12569 11.292
(1S,2S,4aR,7R,8aR)-1-[(3Z)-5-hydroxy-3-methylpent-3-en-1-yl]-2,5,5,8a-tetramethyl-decahydronaphthalene-2,7-diol 29.41 346.25039 10.33
NP-020214 62.96 270.21904 14.394
(1R,5R)-3,3,5-Trimethylcyclohexyl 5-oxo-L-prolinate 40.86 253.16755 8.007
Methyl 11-(6-oxabicyclo[3.1.0]hex-2-yl)undecanoate 12.5 282.21724 15.402
5-(4-carboxy-3-methylbutyl)-5,6,8a-trimethyl-3-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid 15.38 372.19077 11.366
2-({6-O-[(2R,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-D-glucopyranosyl}oxy)-2-methylbutanenitrile 17.24 393.1632 7.541
porfiromycin 17.61 348.14333 6.325
Dimethyl octanediimidate 41.18 200.15242 9.317
phe-cys 22.58 268.08782 6.93
(2S)-6-Amino-2-[(E)-(hydroxymethylene)amino]hexanimidic acid 25.86 173.11631 6.145
(+)-2,7-Dideoxypancratistatin 21.05 293.08982 8.587
acetophenazine 16.13 411.19832 5.57 WNTYBHLDCKXEOT-UHFFFAOYSA-N 7223 16708 HMDB15196 C06807 17676
4'-Methoxy-3-morpholino-propiophenone 23.53 249.13628 10.45
Lindenenone 15.52 228.11507 9.304
Decanamide 55.17 171.16223 11.089 TUTWLYPCGCUWQI-UHFFFAOYSA-N 683 67884 75347
9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid 33.7 349.22523 10.209
Aceclidine 18.42 169.11023 12.807
6-hydroxypseudooxynicotine 31.85 194.10569 6.319
2-(1,2-Dihydroxy-2-propanyl)-6,10-dimethylspiro[4.5]dec-6-en-8-one 40.7 252.17229 7.731
3,4-Didehydroretinoic acid 54.55 298.19279 13.435
Eucalyptol 33.8 136.12519 7.714 WEEGYLXZBRQIMU-UHFFFAOYSA-N 8415 2656 2758
(8E,10E,12S)-8,10-Heptadecadiene-4,6-diyne-1,12-diol 56.6 260.17725 10.146
Sodium [dodecanoyl(methyl)amino]acetate 61.76 271.21376 13.924
1,7-Dihydroxy-6,6-dimethyl-3,5,5a,6,7,8,9a,9b-octahydronaphtho[1,2-c]furan-9(1H)-one 37.21 252.1359 10.925
2706 42.22 144.11504 11.039
DEET 38.1 191.13094 10.826 MMOXZBCLCQITDF-UHFFFAOYSA-N 46 4133 C10935 4284
N1-(2-amino-2-oxoethyl)-2-phenoxyacetamide 25.26 208.0844 5.807
Antiarol 30.3 184.07353 7.847
Glycerophospho-N-palmitoyl ethanolamine 50 453.28531 13.477 FIXMIXZULLAMCB-UHFFFAOYSA-N 2955 26457961 53393933
NP-017061 22.67 316.20358 8.372
Ethinylestradiol 22.22 296.17742 11.952 BFPYWIDHMRZLRN-SLHNCBLASA-N 285 3170 HMDB01926 C07534 5991
2'-Amino-2,3-biphenyldiol 10.53 201.07878 8.551
Tetrahydrogestrinone 38.96 312.20876 7.962 OXHNQTSIKGHVBH-ANULTFPQSA-N 7226 5257020 HMDB04626 6857686
Hydroxyamphetamine 12.73 151.0996 5.853 GIKNHHRFLCDOEU-UHFFFAOYSA-N 6313 3525 HMDB60765 3651
liquiritigenin 23.14 256.07318 9.132 FURUXTVZLHCCNA-UHFFFAOYSA-N 7951 1818 HMDB29519 1889
Hydroxy-1,4-benzoquinone 14.29 124.01617 2.527
1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone 50 220.10977 10.487
3-[(3-Methylbutyl)nitrosoamino]-2-butanone 25.71 186.13688 8.501
2,4-Dimethyl-5,6,7,8-tetrahydroquinoline 10.17 161.12034 5.641
RG5927903 51.61 210.16198 7.578
butalbital 20.69 224.11597 9.021 UZVHFVZFNXBMQJ-UHFFFAOYSA-N 2963 2387 2481
Furfuranol 10.29 98.03722 6.385
1,3,5-Heptatriene 25.81 94.07866 9.015
2-oxo-9-methylthiononanoic acid 60.22 218.09753 8.888
4121 24.49 225.13619 9.763
N-Hexanoyl-1-(2,3,4,5,6-pentahydroxycyclohexyl)tryptophan 31.75 464.21915 7.443
NP-018348 25.86 342.21664 8.905
9-Hydroxy-10-undecenoic acid 52.83 200.14119 9.569
MFCD01182773 17.39 163.09969 9.093
N-(3-Aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide 29.03 238.13158 4.759
atractylenolide I 29.79 230.13058 8.922
2-Hydroxy-1-(6-hydroxy-2-isopropenyl-2,3-dihydro-1-benzofuran-5-yl)ethanone 20.51 234.08903 10.009
3093 47.62 170.16697 10.004
12-oxo Phytodienoic Acid 56.52 292.20359 11.707 PMTMAFAPLCGXGK-JMTMCXQRSA-N 9879 4444088 5280411
Erbstatin Analog 16.28 194.05832 6.666
Hydroxyprogesterone 32.89 330.21941 8.906 DBPWSSGDRRHUNT-CEGNMAFCSA-N 287 6002 HMDB00374 C01176 6238
Homoisovanillic acid 17.78 182.05802 5.495 BWXLCOBSWMQCGP-UHFFFAOYSA-N 453 141092 HMDB00333 160562
12,13-Epoxytrichothec-9-ene-4,7-diol 35.29 266.1516 10.012
Artemether 12.82 298.17784 11.799
4-Hydroxynonenal 25 156.11503 12.028
2-Deoxyhexopyranose 30 164.06869 11.573
Phthaldialdehyde 20 134.03685 8.176 ZWLUXSQADUDCSB-UHFFFAOYSA-N 874 4642 4807
3,3'-(2,2'-Dihydroxy-4,4'-biphenyldiyl)bis(2-aminopropanoic acid) (non-preferred name) 10.89 360.13035 7.343
Naringenin 27.08 272.06781 8.116 FTVWIRXFELQLPI-UHFFFAOYSA-N 18 907 932
Quinaprilat 34.04 410.18433 8.706
3-[(3aS,8R,8aR)-8-hydroxy-6,8-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,8aH-cyclohepta[b]furan-7-yl]propanoic acid 31.82 262.11967 9.149
lycopsamine 48.57 299.17284 7.274
Ritodrine 40.98 287.15165 7.223 IOVGROKTTNBUGK-SJCJKPOMSA-N 7200 30971 HMDB15005 C07239 33572
1-acetyl-3-(2-furylmethylene)tetrahydropyrazine-2,5-dione 12.96 234.06393 9.701
(7E,13Z)-3-Benzyl-6,12,15-trihydroxy-4,5,10,12-tetramethyl-2,3,3a,6,6a,9,10,11,12,15-decahydro-1H-cycloundeca[d]isoindol-1-one 36 451.26942 12.665
C8-HSL 49.32 227.15209 8.608
Nitrendipine 22.33 360.13139 8.131 PVHUJELLJLJGLN-UHFFFAOYSA-N 2459 4351 C07713 4507
5-methylthio-2-oxopentanoic acid 27.12 162.03508 5.641
Carbofuran 35.48 221.10503 7.362 DUEPRVBVGDRKAG-UHFFFAOYSA-N 108 2468 C14291 2566
2-Amino-4-{6-[(3-methyl-2-buten-1-yl)amino]-3H-purin-3-yl}butanoic acid 19.35 304.16318 8.312
N-Sulfanilyl-3,4-xylamide 12.12 304.08805 10.688
Troxipide 28.7 294.15776 5.772
Catramilast 40.43 302.16194 8.309
Cunaniol 27.49 214.0994 8.76
fMet 38.26 177.04593 5.66 PYUSHNKNPOHWEZ-YFKPBYRVSA-N 1379 887 C03145 439750
Leu-pro 36.23 228.14731 6.503
N-[(3-Hydroxy-4,7,7-trimethylbicyclo[2.2.1]hept-2-yl)carbamoyl]-4-methylbenzenesulfonamide 17.74 366.16397 6.194 RMTYNAPTNBJHQI-UHFFFAOYSA-N 2161 31034 33649
5-Geranyloxy-8-methoxy-psoralen 59.09 368.16158 11.573
Lagochilin 18.75 356.25576 10.465 XYPPDQHBNJURHU-IPOQXWOTSA-N 5087 5417062 7061097
Obliquine 14.29 448.19821 6.095
4-Oxocyclohexanecarboxylic acid 41.51 142.06295 7.462
(1S,2R,5S)-2-Isopropyl-5-methylcyclohexyl 3-oxobutanoate 44.95 240.17212 8.179
MFCD27967839 21.74 264.1517 5.317 UDNMYDZHPMNIEQ-RIYZIHGNSA-N 7792 4475890 HMDB31873 5316932
1-(1H-Indol-3-yl)-1,2-ethanediol 40 177.07909 6.423
TCMDC-132036 20.59 289.13115 8.944
N-(2,3,4-Trimethoxybenzoyl)glycine 19.19 269.08985 7.347
delta-Nonalactone 30 156.1151 9.804
MFCD00048696 37.14 230.15179 10.375
4-Methylcarbostyril 11.11 159.06828 5.749
3618 42.31 164.12005 9.624 DPZMVZIQRMVBBW-UHFFFAOYSA-N 632 55443 HMDB31624 61523
4-oxo-5-phenylpentanoic acid 23.68 192.07858 8.992
Teneligliptin 14.77 426.22249 5.316
senkyunolide B 18.07 204.07864 9.414
4-Methyl-2-[(1Z)-3-methyl-1,3-butadien-1-yl]tetrahydrofuran 36.17 152.12016 9.675
folinic acid 20.93 473.16565 6.098 VVIAGPKUTFNRDU-UHFFFAOYSA-N 425 140 HMDB01562 C03479 143
(1E)-1-(3-Oxo-6,7-dihydro-2-benzofuran-1(3H)-ylidene)-2-butanyl (2E)-2-methyl-2-butenoate 48.94 288.136 7.673
Prenisteine 18.75 189.08242 5.772
Formylanthranilic acid 21.52 165.04223 6.482
Pelubiprofen 52 258.12546 9.296
10-formyldihydrofolic acid 19.23 471.14996 5.819
2-Propylfuran 17.14 110.07349 8.316
Epitestosterone 45.83 288.2085 9.5 MUMGGOZAMZWBJJ-KZYORJDKSA-N 1833 9789 HMDB00628 10204
2-Monocaprin 60 246.18308 13.674
2,4-DIFURFURYLFURAN 18.68 228.07959 8.503
Lactaroviolin 27.55 210.10443 10.441
Sorbaldehyde 21.74 96.0579 10.371
12-oxo-ETE 50 318.21932 12.193
1-(2-Carboxyethyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid 26.92 288.11105 6.579
(6Z,10Z)-4,8-Dihydroxy-6,10-dimethyl-3-methylene-3a,8,9,11a-tetrahydrocyclodeca[b]furan-2,5(3H,4H)-dione 40 278.11508 9.32
carisoprodol 45.45 260.17325 10.567 OFZCIYFFPZCNJE-UHFFFAOYSA-N 665 2478 C07927 2576
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 28 302.0786 10.048
ELK 55 388.23152 2.854
1872050 63.64 229.1677 9.302
(2-Methyl-3-methylenebicyclo[2.2.1]hept-2-yl)acetaldehyde 26.83 164.12003 10.576
NP-020632 43.14 298.12056 10.175
(E)-6-(methylsulfanyl)hexanal oxime 16.35 161.08731 7.584
DSF 52.94 212.17771 12.244
(2,7-Dimethyloctahydro-1H-cyclopenta[c]pyridin-4-yl)methanol 43.28 183.16233 10.993
(1S,5R)-5-Isopropenyl-2-methyl-2-cyclohexen-1-yl beta-D-glucopyranoside 46.15 314.17276 10.575
Mucronine B 29.41 492.27218 7.142
p-Benzoquinone, methoxy 23.91 138.03167 7.374
4-Hydroxy-N~5~-[hydroxy(imino)methyl]ornithine 44.74 191.09062 2.207
ILK 60.38 186.13674 5.029
Clebopride 14.94 373.15526 8.181
Cortisol 44.12 362.20888 8.52 JYGXADMDTFJGBT-VWUMJDOOSA-N 679 3514 HMDB00063 C00735 5754
3-Phenoxypyrocatechol 10 202.06303 8.625
mefexamide 22.09 280.17833 5.897
4-Methyl-2-propyltetrahydro-2H-pyran-4-yl acetate 41.38 200.14095 8.743
Valerophenone 29.79 162.1044 9.588 XKGLSKVNOSHTAD-UHFFFAOYSA-N 935 59482 HMDB31208 66093
Indirubin 66.67 262.07381 11.966 CRDNMYFJWFXOCH-YPKPFQOOSA-N 5885 4477010 5318433
Flavin mononucleotide 39.39 456.10426 6.472 FVTCRASFADXXNN-SCRDCRAPSA-N 589 690 HMDB01520 C00061 643976
Methyl 3-[(2,2-dimethylbutanoyl)thio]propanoate 23.29 218.09868 6.214
10-Nitrolinoleate 54.44 307.21466 9.044 LELVHAQTWXTCLY-XYWKCAQWSA-N 6679 4445433 HMDB05049 C13800 5282259
DELTA-9-CIS-TETRAHYDROCANNABINOL, (-)- 23.46 314.22475 9.781
Etretinate 56 354.21916 12.149
1,7-Diphenyl-3-heptanone 51.19 266.16746 8.023
(3E)-4,8-Dimethyl-1,3,7-nonatriene 17.95 150.14089 12.378
(-)-Lupinine 23.96 169.14662 9.7
1-[2-(Hydroxyamino)phenyl]-1,3-decanedione 42.54 277.16924 7.657
Phenothrin 32.47 350.18723 6.832 SBNFWQZLDJGRLK-UHFFFAOYSA-N 1160 4603 C14387 4767
2-Propionyl-1,4,5,6-tetrahydropyridine 45.65 139.09971 8.026
(2Z)-3,7-Dimethyl-2,6-octadien-1-yl 3-oxobutanoate 46.67 238.15637 12.655
3-(4-Hydroxyphenyl)-2-oxiranecarboxylic acid 31.43 180.04234 6.924
Testosterone 81.25 288.20854 12.111 MUMGGOZAMZWBJJ-DYKIIFRCSA-N 674 5791 HMDB00234 C00535 6013
4-Hydroxyphenylpyruvate 27.66 180.04229 7.477 KKADPXVIOXHVKN-UHFFFAOYSA-N 1301 954 HMDB00707 C01179 979
6,7-Epoxy-4,5-dihydroxy-2-octenoic Acid d-Lactone Acetate 29.63 212.0685 8.145
4-[(Z)-2-Aminovinyl]phenol 33.33 135.06843 7.069
ser-gln 37.18 233.10132 1.746
(2Z)-2-(3-Hydroxybenzylidene)heptanal 34.29 218.13048 11.523
Salbutamol 17.5 239.15177 7.742 NDAUXUAQIAJITI-UHFFFAOYSA-N 906 1999 HMDB01937 2083
Anisindione 18.18 252.07807 8.536
1-(2,3-Dihydro-1H-pyrrolizin-5-yl)-1,4-pentanedione 25 205.11033 6.149
Cyclohexene oxide 20.45 98.07353 8.996
N6-(2-(1H-imidazol-4-yl)ethyl)lysine 41.6 240.15892 8.023
4-decyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid 23.29 352.14903 9.091
Methionyl-4-hydroxyproline 28 262.09849 8.681
hymecromone 28.21 176.04732 8.984 HSHNITRMYYLLCV-UHFFFAOYSA-N 240 4444190 HMDB59622 C03081 5280567
3-[(2Z)-1-Oxo-2-buten-2-yl]pentanedioic acid 45.45 200.06857 8.178
(4aS,5R,6S,8aS)-5-[(3E)-5-methoxy-3-methyl-5-oxopent-3-en-1-yl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid 34.21 348.22991 8.882
trimetozine 15.28 281.12596 9.343
3-Phenylacrylic acid 22.22 148.05239 9.753
1-(2,4-Dihydroxyphenyl)-2-phenyl-1-propanone 24.3 242.09375 8.531
D-Amphetamine 15.87 135.10488 5.263 KWTSXDURSIMDCE-QMMMGPOBSA-N 681 5621 HMDB15516 C07884 5826
1-(2,2-Dimethyl-2H-chromen-6-yl)ethanol 18.87 204.11495 10.357
2',4-Dihydroxychalcone 12.5 240.07825 12.888
cyclohexyl[4-(2-methoxyphenyl)piperidino]methanone 39.53 301.20427 8.573
aspergillic acid 14.89 224.15249 5.23
Lapachol 36 242.09412 10.9 CIEYTVIYYGTCCI-UHFFFAOYSA-N 3422 10770962 C10366
Azelaic acid 54.17 188.10492 6.681 BDJRBEYXGGNYIS-UHFFFAOYSA-N 331 2179 HMDB00784 C08261 2266
(2S,3Z,5S)-3-(2-Aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 14.79 198.06441 6.303
Indomethacin Related Compound A 12.31 219.08907 9.255
3-(2-Deoxy-beta-D-erythro-pentofuranosyl)-4,6,7,8-tetrahydropyrimido[1,2-a]purin-10(3H)-one 11.54 307.13005 6.078
Pseudoconhydrine 45.65 143.13111 5.744
HMBA 12.66 200.15235 9.633
isometheptene 27.5 141.15182 10.277
cyclobarbital 17.33 236.11603 9.731
DH2090000 16.3 198.05278 5.686 JMSVCTWVEWCHDZ-UHFFFAOYSA-N 1269 10289 HMDB02085 C10833 10742
Isopropyl methoxy pyrazine 14.29 152.09488 7.436
L-decyline 55.77 187.15719 8.432
NP-017379 35.71 407.15732 8.752
Hexyl Isothiocyanate 17.07 143.07629 5.912
Threonylleucine 49.12 232.14217 5.691
dioncophylline C 15.25 363.18004 5.128
5460894 17.72 351.15419 6.916
5-(2,5-dihydroxyhexyl)oxolan-2-one 43.59 202.12067 6.013
METABOLITES_END
#END