#METABOLOMICS WORKBENCH bhoffmann18_20230626_900004 DATATRACK_ID:4119 STUDY_ID:ST002761 ANALYSIS_ID:AN004488 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 negative 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 HILIC-Z (2.1 x 50 mm; 2.7 micron; #689775-924)
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 2% A/98% B, 1-11 minutes from 2% A/98% B to 30% A/70% B, 11-12
CH:FLOW_GRADIENT minutes from 30% A/70% B to 40% A/60% B, 12-16 minutes from 40% A/60% B to 95%
CH:FLOW_GRADIENT A/5% B, was held at 95% A/5% B from 16-18 minutes, 18-20 minutes from 95% A/5% B
CH:FLOW_GRADIENT to 2% A/98% B, and was re-equilibrated from 20-25 minutes at 2% A/98% B
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 NEGATIVE
MS:MS_COMMENTS C18 negative 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 20211015_Cowley3_Urine_5_63-429-HS14-U_C18neg 20211015_Cowley3_Urine_5_63-429-HS14-U_C18neg_rep 20211015_Cowley3_Urine_12_51-421-HS14-U_C18neg 20211015_Cowley3_Urine_12_51-421-HS14-U_C18neg_rep 20211015_Cowley3_Urine_14_39-417-HS14-U_C18neg 20211015_Cowley3_Urine_14_39-417-HS14-U_C18neg_rep 20211015_Cowley3_Urine_15_87-463-HS14-U_C18neg 20211015_Cowley3_Urine_15_87-463-HS14-U_C18neg_rep 20211015_Cowley3_Urine_17_75-434-HS14-U_C18neg 20211015_Cowley3_Urine_17_75-434-HS14-U_C18neg_rep 20211015_Cowley3_Urine_4_90-463-HS21-U_C18neg 20211015_Cowley3_Urine_4_90-463-HS21-U_C18neg_rep 20211015_Cowley3_Urine_6_42-417-HS21-U_C18neg 20211015_Cowley3_Urine_6_42-417-HS21-U_C18neg_rep 20211015_Cowley3_Urine_7_78-434-HS21-U_C18neg 20211015_Cowley3_Urine_7_78-434-HS21-U_C18neg_rep 20211015_Cowley3_Urine_16_66-429-HS21-U_C18neg 20211015_Cowley3_Urine_16_66-429-HS21-U_C18neg_rep 20211015_Cowley3_Urine_18_54-421-HS21-U_C18neg 20211015_Cowley3_Urine_18_54-421-HS21-U_C18neg_rep 20211015_Cowley3_Urine_2_84-463-HS7-U_C18neg 20211015_Cowley3_Urine_2_84-463-HS7-U_C18neg_rep 20211015_Cowley3_Urine_3_72-434-HS7-U_C18neg 20211015_Cowley3_Urine_3_72-434-HS7-U_C18neg_rep 20211015_Cowley3_Urine_9_36-417-HS7-U_C18neg 20211015_Cowley3_Urine_9_36-417-HS7-U_C18neg_rep 20211015_Cowley3_Urine_10_60-429-HS7-U_C18neg 20211015_Cowley3_Urine_10_60-429-HS7-U_C18neg_rep 20211015_Cowley3_Urine_11_48-421-HS7-U_C18neg 20211015_Cowley3_Urine_11_48-421-HS7-U_C18neg_rep 20211015_Cowley3_Urine_1_81-463-LS-U_C18neg 20211015_Cowley3_Urine_1_81-463-LS-U_C18neg_rep 20211015_Cowley3_Urine_8_33-417-LS-U_C18neg 20211015_Cowley3_Urine_8_33-417-LS-U_C18neg_rep 20211015_Cowley3_Urine_13_57-429-LS-U_C18neg 20211015_Cowley3_Urine_13_57-429-LS-U_C18neg_rep 20211015_Cowley3_Urine_19_45-421-LS-U_C18neg 20211015_Cowley3_Urine_19_45-421-LS-U_C18neg_rep 20211015_Cowley3_Urine_20_69-434-LS-U_C18neg 20211015_Cowley3_Urine_20_69-434-LS-U_C18neg_rep 20211015_Blank_Cowley3_Urine_C18neg_1 20211015_Blank_Cowley3_Urine_C18neg_1_20211017173609 20211015_Blank_Cowley3_Urine_C18neg_2 20211015_Blank_Cowley3_Urine_C18neg_3 20211015_Blank_Cowley3_Urine_C18neg_4 20211015_Cowley3_QC-UrinePool_C18neg_10uL_1 20211015_Cowley3_QC-UrinePool_C18neg_10uL_1_20211017183821 20211015_Cowley3_QC-UrinePool_C18neg_10uL_2 20211015_Cowley3_QC-UrinePool_C18neg_10uL_3 20211015_Cowley3_QC-UrinePool_C18neg_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
p-Cresylsulfate 3121042635 2280291940 7424566860 6280627824 3466585739 2829678018 3139652814 2972568350 1716792137 1683005510 2411680913 2366596024 2035744079 1624986021 5098208410 4711506466 2307787122 2239238958 9318981934 8943161967 3691421810 2905820562 2081706063 2152820230 7195221876 6985637138 7070947802 6380038592 10737586099 8398473858 37454567673 32801110921 72858796157 69754543085 27625195681 22834072979 57214512415 51603024566 27971939187 26122711233 198178.3972 317232.2946 198863.971 462302.8722 350573.967 5774670790 5592758633 5797609419 5371887834 6161625401
3-Indoxyl sulphate 24983429837 23913576052 12918071252 12813996800 12882628690 11740538950 22926584498 14953795461 5767719196 5817214625 15636344595 14851741769 13316318870 10555709652 9943599783 8520413204 17470576383 12468386344 14951668775 13578030877 14265785443 11860328284 7601966050 7772028911 26214632025 27222044723 23039509270 22573806252 17338762722 20027249718 49937168651 40164199759 37744042304 40219719276 30660085991 31788002760 35091909535 3227050825 29473010197 19130288965 337150.1101 206712.8404 362918.6119 217308.2756 314387.402 12501572375 12799651146 13393638231 12665373243 12798008304
Phenylacetylglycine 8809015309 7225882705 7234912992 6301035512 5391051185 4481948586 7558883918 6970391868 3679476977 3655585694 8770539725 8209561713 3271101493 2700181948 8711765184 7759868078 4724095383 4429874808 6999101083 6832340726 6811097552 5895053082 4627084675 4697912092 6076687845 6050520856 8370061125 8051539926 8264202366 7166474535 26080252633 24521541611 30688219054 30346702454 21254482652 19910600379 29019668105 26475247779 26060717376 24665092734 192831.9276 1077423.581 651779.8094 1444370.101 1240816.259 6708868542 6738711167 6698878206 6794252628 6639712849
Citric acid 852799163.8 1097313883 743373965.2 1142966558 630644044.5 1077396137 1350248792 1227226830 1008590220 995069758.2 893486668.2 924716826 1014988735 1219768902 1272735224 1168990198 805360953.4 827621825.8 1172614075 1023071161 1243820892 1145544237 1166376064 1226911288 870413726.4 1385083613 561304762.3 692841339.3 608419198.4 886163684.2 2550630034 2170389926 9592682324 10255756264 15482939062 17838053039 16895812974 27556482581 4223444674 11555883413 186485.4452 785004.4482 632110.0726 798552.8144 394740.092 1715929282 1760234949 1868142234 2110792490 1783837887
4-Acetamidobenzoic acid 6713384049 6778950855 6062168203 5700107388 8221815158 7913166993 3902693848 3728103675 4722881600 4654325298 4876913859 4679195797 9255764484 7805185229 6810464556 6217106612 4171051580 4145388264 5997048145 5959311683 4711891236 4079229303 5924557395 5884251893 11061875617 10760896265 8564363435 8313967965 8533669993 7889381871 7893579316 7508322828 15248641733 14406125477 16881825170 15393828157 17396398229 15790002581 12929384942 12668750722 175562.3032 4009608.886 273836.3207 916550.1857 789173.9078 6313113067 6216983346 6194686989 6189965055 6386006438
MFCD08277028 501439624.8 421756412.2 4068994334 3593382023 310200522.7 268235914 2050570508 1926169375 1172707039 1151782896 2569045882 2314573247 199432708.2 164279673.2 3500433481 3016130020 288039351.7 264384502.3 4367397604 4273729658 2787158664 2278599571 631107197.6 656838194.7 1148269437 1108639548 2610426491 2531887582 4685953987 4105306487 13569459600 12885313815 16042028282 14835474638 6931553913 6490317366 14545560175 13554474154 9248035442 9036216787 232013.9645 458383.4662 240114.9091 656667.871 451161.309 2808308697 2782620733 2764135788 2800310983 2815470155
a,a-Trehalose 8367553446 7509479076 6691610993 6761528826 8270725989 7880695456 6923543240 6891028855 7152743233 7116911936 6312139894 6219598539 7753704068 7305105738 5211206411 5499609825 7796322838 7672725898 6841202913 7551251189 7143967460 6475136358 7088535730 6771094074 4260782452 4561326877 10627906662 11633195412 9693680285 9168812304 3336474517 3390139321 5384847890 5398114901 7360140810 7030727626 4591038827 4432622213 3819815079 4187306502 1710824.1 21344785.01 11944301.62 37573454.99 29862318.65 5302778961 5288815498 5232807217 5198681495 5254639745
4-Phenolsulfonic acid 9416982484 371259118.7 39498858.39 1280167352 6561182730 3249127496 241800533.5 58505853.1 960089953.9 1046498724 309824356 11343624099 284489058.1 4717701805 793142309.5 719472985.1 4012070056 5939654948 870384.1368 16290781.83 790663500.4 603652954.2 2749874938 4908732004 7554372180 7545313024 8528889150 7139605117 52450073.57 1014676031 37020209.07 14519955.97 41873663.02 114660301.8 58221474.83 32905233.24 162455357.9 114544055.1 4325487160 492595805.1 107457.4536 277451.4498 99809.35095 88089.41505 250119.2542 4220969072 4618016497 5763041619 5251842796 5308494218
D-Xylulosonic acid 3316640375 3242265809 2056292968 2406356941 2100676621 1905553730 1200254137 1214148814 1504642707 1489207135 1580254193 1536506431 1904868273 1654323099 2471268949 2891504050 2768586316 2362163212 1576749705 1729419410 1284043633 1236123359 1594858685 1524325653 2306379055 2051526580 2898081423 2827753095 2114090608 2640434745 3167547863 3077151204 4477978590 4041257345 2416454025 3121650710 5858256384 5831957890 7621805785 7666001279 162692.0665 279306.802 310678.3906 270177.4042 253371.7081 1838412156 1859620611 1863397234 1879050884 1820442167
Citraconic acid 2570771767 1919554444 2021526759 1773902914 2439676562 2208676834 1913185081 1729762068 1512237145 1439262164 1309890734 1273278293 1905681878 1423640637 1785750913 1569726467 2156351734 2195288641 1867612804 1939716721 1630030405 1361540455 1657211606 1638944752 2181644324 2172034953 2696069826 2653102915 2198741676 1904259253 4771875238 4572045570 6577771574 6517438339 6186675224 5825361286 7269110058 6548473821 6006594560 5939867975 614932.2416 2523297.623 1105665.309 1190902.528 2127799.021 1821114378 1854763003 1851879141 1843419791 1785725254
Ferulic acid 4-sulfate 1833764280 1337600691 1883693848 1769568607 933992292.6 798249418.7 1237431379 1126318061 949288735.2 983733412.6 1584547285 1475053606 1164402510 919988669.3 1547204747 1271007091 1749192980 1707729932 1075206428 1036290343 1110103388 890575936.1 1130321570 1196870953 1042296579 1059078279 1190427878 1161878810 1476032273 1297293284 3248078573 3684930445 1438038759 2333316408 2974653786 4643723306 1808664923 2821257881 5916829155 3722500089 93332.0727 91305.28412 94377.99827 90462.08137 89013.26764 907159483.1 915304609.5 901864162.6 903806310.5 884950429.6
CAPSO 1642549615 1277101990 1063727168 968936688.7 608892021.3 610501201.8 1173121838 1079021736 641503292.3 645225048.4 541926002 457068074.9 505299057.8 407503172 658218996.7 567332028.6 1448291110 1333001672 962422692.7 951122665.9 678157328.2 551062145.5 749469360.3 802736336.5 733035969.8 769064005.9 1103480980 1027890558 792179496.4 632183494.8 1675292966 1694610071 2546491535 2296210080 5658473079 4577833219 1648525192 1600832761 3592503561 3178746862 590974.6588 118752.197 664995.6122 663208.8144 608343.5914 551085424.4 555169762.4 584971594.9 559073855.9 577596220
Dodecyl sulfate 104458426.7 31115417.06 3270667309 2202140684 753303228.2 524450003.9 169580547.4 140089461.7 126454728.8 105655119.1 47134533.02 45798610.3 44191610.23 75425749.45 101819883.9 78144653.46 257124781.6 222460116.3 1171458605 920728999.8 100278111.5 82648152.88 137118882.1 132787754.8 57938963.61 109048608.9 1399228710 1189956493 192576451.9 144614568.9 22935466.48 24143621.96 28123242.51 49237048.84 2822183954 2064595913 82456118.39 76719530.71 76581732.16 63117357.09 195118924.2 132516748.3 146441091.8 61650963.58 160561147.9 308625548.6 348457336.7 418334183.3 376980284.5 355178470.4
[3-(Sulfooxy)phenyl]acetic acid 453458355.5 287205516.9 428115149.6 383464117.5 501975847.6 372265244.1 435432728.5 382770779.7 511893199.9 392277316.7 800589744.3 835891689 494941822.6 521342297.6 821251736.8 672177759.9 332631555.1 324884136.3 577004098.5 379595300.4 560229354 343911622.6 521889937 526697077.2 719279313.8 432506842.2 336904667.5 348047124.8 457611088.5 454574004.6 1511075840 2162327506 3099606058 2795775070 926446502.6 1952839512 883502461.9 854592054.3 568530780.3 518019449.1 69499.82642 61720.79328 71191.72257 65595.11761 66630.40295 347544866.8 294689711.4 577787648.7 283440302 696928894
Ethylmalonic acid 445593613.1 337388173.6 256185492 694029856.2 1162609446 362047237.4 199805361.9 180052711.4 64504428.94 471400676.4 817292583.7 839268359.2 223408348.3 553173408.4 158241137 80941292.31 209435551.2 164058513.4 226595343.1 181881020.9 186680753.8 665616865.5 186412258 194785257.4 270582485.6 901831176.4 387780250.1 379546106.9 435373537 370164116 1612168699 1655414991 2083921003 1272703530 2062571539 1478957756 2369552868 2902258046 2100601693 1394745355 3073282.406 12501325.16 4965192.368 142452.8062 143565.9977 198506212.5 207120421.9 194474145.9 189241038.9 177332638.5
D-PANTOTHENIC ACID 1007597170 809459649.4 996291882.4 880266997.5 1541030689 1226925154 586079687.2 526859807.5 578830613.5 610992777.6 803865883.2 773337987.1 1106756570 958883237.7 1079790568 944186150.3 748143688.9 726011507 828695700.8 751286167.1 701940860.7 530167952.8 435843370 442105526.7 1178582109 1155975175 706773736.7 643796747.9 1004758159 870257501.9 518701836.6 487502450 1596912089 1604929451 2123498687 1927260584 962185772.2 887816675.6 2496587828 2360494062 161823.4013 234026.6192 195740.614 194803.1848 195026.3397 560645957.8 563966987.9 595145004.9 566790291.6 591186236.4
4-(hydroxymethyl)benzoic acid 415248721.8 438896246.3 494534986.1 500424118.4 277846742.8 272914589.9 659417081 668787233.3 467508545.5 436201166.2 1496031867 1416229285 339088835.8 343608019.5 949786955.3 880728624.9 278023248.8 266439756.2 321114705.3 331227486 761889522.6 700968533.6 375767636.5 380502308.7 421850781.9 430126336.3 304436034.3 304424429.6 605597995.3 599422132 1441238724 1410146170 2116037642 1971897108 1788866480 1611589694 2717201664 2529298209 1297853449 1243663904 632223.5693 1431297.485 307495.3558 709990.0251 1121407.986 645291548.2 655660729.5 667415371.1 661691768.4 645350245.4
Azelaic acid 1119168926 910010611.2 1462822511 1348455572 803722164.8 684788180.8 1172782272 1041033991 708566560.3 699999914.6 1783264100 1724145055 420037657.6 350518202.4 1856976835 1651636913 1029643560 969754608.4 1208654772 1149675379 563607424.3 495920239.1 535144411.8 543051233.3 602040398.2 577065388 1810241283 1709817278 1050649816 885612141.7 1351723618 1340974324 2101250842 2043018507 2350402663 2131792585 1721735356 1537322904 1179418020 1104208327 16641321.92 14817262.34 16645557.44 15309232.19 14628744.04 565623078.3 567069135.2 554758015.5 574252763.3 551725004.2
5-Hydantoinpropionic acid 612428775.6 531334138.2 517827727.9 459517808.2 1610392238 1580309179 82236085.6 71318541.5 388745293.1 421705608.3 100620789.4 101786158.3 2138375927 2224859969 463261540.1 495088642.4 582629862.4 535985234.1 425464541 461303982.9 53126300.92 47126457.57 376564592 402610490.2 1596007137 1391342358 625629796.2 560638140.3 488643134.3 425492305.6 95951728.1 84533296.08 824727718.9 761879686.5 1188124588 985641810.9 902618260.7 852748658.4 625748901 707314103.3 1010233.689 1019534.339 1169799.855 1035493.534 1156306.461 328451496.7 340147395.6 326700909.1 311933362 302604829.9
N-Isovalerylglycine 619941519.2 522704413.5 554862482.2 494359513.4 511334501.6 427303216 324666472.1 300082258.3 263279980.3 247024061.7 212642314.1 208929943 389329223.8 321057024 325873488.2 292146777.6 465213832 456379546.6 460371426.9 439671848.2 354658725.4 291423790.2 413005568.2 415041870.6 607549287.4 589530838.8 653832989.5 589628852.1 616201907.2 557102090.5 1383965319 1303581499 1713620659 1636755584 1314690301 1111759795 2046853166 1843195037 1011918738 923158878.1 110486.8204 1198593.776 349367.8691 455867.4783 770185.6968 346172816.4 359249784.5 355860643.8 342077591 329172369.1
2-(Acetylamino)hexanoic acid 742189441.1 581028767.3 299982459.6 266661428.8 386980546.5 324974795.7 375359846.7 357949793.2 470834150.2 483804044.6 360731469.3 322750650.3 366412325.7 304093694.8 461685087.5 404143650.6 636096935.9 588764967.9 226021088.3 216092144.3 295631542.7 236341952.5 565615951.4 571560410.4 349872131.2 341732596.8 576640613.1 552629130.2 330495938 278080140.7 416632301.4 393552363.5 468462689.9 448405427.3 1798021432 1626435307 521257534.2 480389119.1 1376686765 1358516427 119446.9571 536986.6742 175902.6745 292118.0153 111718.3811 243338469 247430259.7 246689165.7 247845866.6 238480405.3
N-Acetylnorvaline 362860592.3 334187715 426795833.1 386706460.7 384705057.7 335241303.6 184341015.7 180350688.4 161281596.8 165747844.6 131184255.6 125496939.5 337233634.3 301365740.5 216457768 185817366.7 237115094 241172470.8 296095941.7 294351997.9 213326536.9 165053164.9 226931073 227019592.4 481632078.6 503921210.6 375135909.2 380762450.2 578855735.6 476376366.4 633292072.7 652454533.7 1402630521 1290025892 891163011.4 886481570.6 1694289497 1603016901 670645730.5 698742001.9 253963.7134 1150587.891 375945.1352 452792.8216 650346.1252 262217223.6 257541773.3 274396805.5 264531447.4 284800630.4
Nicotinuric acid 613848099.2 543623927.6 632289957.1 577618812.5 565477366.7 496556520.1 461423257.2 422722830.8 472129757.4 482013897.5 622678311.1 614671477.5 616644731.6 536012629 690012395 622709779.5 579156162.9 566175009.8 546918472.8 528055444.8 407434024 335818588.8 427593828 442233631.9 638655858.7 624757923.8 527991656.6 508690066.3 549833434.8 484842870.9 1082989715 1037191784 1293479730 1221635805 1723111696 1510495616 1306520667 1190478669 1373823778 1305938826 104415.8788 278482.2417 115525.1212 90946.74793 173069.8819 381065148.8 389157395.4 399359506 388189714.2 383561178.4
2-Oxoglutaric acid 815474458.9 609838262.2 535285666.8 263887457 495776690.3 509265303.6 345610794.7 320460240 16619586.32 489460049.1 462168522.4 3471051.968 462392681.5 373231180.9 776224140 379918886.2 697615117 577391481.4 412687302.8 245696473.3 279509905.7 243143373.7 439795776.2 469670779.5 331591276.8 457060380.6 738650358.7 798558147.7 670180585.5 5294245.2 657747645.2 474788326 44990513.52 568447675.7 624919385.6 528391374.4 385783035 1198105205 1961768640 1717227971 155290.6344 200640.4774 97988.29191 401495.245 332812.4766 725001554.3 760558415.8 657432689.2 639458456.7 619486014.2
Isovalerylglutamic acid 265921750.9 208604227.4 538358118 476227517.4 331536374.7 282663086.3 279616480.7 235941813 295779086.8 293143846.6 220043904.4 215408712.3 277617188.9 232190950.4 200002031.9 184867849.9 257498661.9 250172004.4 336457209.8 316126370.8 236581191.1 192058110.4 201188184 199272819.8 312762185.2 316912774.4 313965210 285501251.3 428162100.4 337115030.8 714628822 682030875.8 1069670164 779146393.4 1225038291 1442731556 1583754827 1696526016 801011435.2 763143591.6 103806.2626 144492.8991 107594.8292 106648.2234 119755.8947 200148796.9 214290674 200686710.9 195125791.1 172703504.4
THREONIC ACID, L- 377047974.5 269796658.3 398172313.1 420142980.7 406968736.5 441645397.7 562697656.2 481848813.5 387119498.4 309149060.5 660830321 715598221 328911627.1 498219078.2 608018261.4 513298802.5 250755336 252640793.3 237071826.2 371265144.5 518878319.4 624059454.1 279226254 370132037.3 398261869.7 465882818.7 330251102.9 307953911.5 324343526.5 197210139.9 1563975807 1585748410 1179127509 1128735750 877375862.9 915462949 1057788221 1075986877 1199426006 1391804375 677659.5089 1709691.99 1281498.263 2359969.046 1753445.976 727812301.6 760489161 666697592 465265494.1 596135421.6
Xylenesulfonate 319910677.1 194951515.5 85456009.21 74586220.42 42929112.09 30325200.74 30811245.88 24507636.05 112717657.3 117183218.2 22912531.59 21041908.49 30162985.95 24325405.41 107884327.8 87985257.8 175169893.8 159338340.3 28396946.94 28350893.1 30332408.91 24586872.51 46753371.81 45774729.68 60022568.42 59128260.62 245013390.7 221063706.3 68934797.84 57393648.8 63557207.76 58916811.14 363648337.4 403098192 1518273665 1414975258 605992298.7 581817460.9 176450353.2 156076424.5 98398.18472 94040.61474 116525.6839 99270.52887 90946.39626 83704935.48 86402721.26 88172128.76 86529446.77 82849496.85
Methylsuccinic acid 473484250 361919566.1 400565841.8 335662529.2 538072858.6 440814898.2 738160236.4 632613121.2 284258593.6 294031544.8 956544839.3 924075386.1 445715036 341169454.9 425040033.5 389267092.1 388866538.2 357658005.6 405027462.6 371346048.3 449078443.1 310833746.9 307251095.8 307775074.8 501811034 519980699.4 527196244.9 481229676.3 445505706.6 350641612.1 958045459.3 944163134 936418602.9 619391664.5 923074537.6 1285136960 1033862760 1414814521 1081101912 865694731.8 2615395.769 1771411.935 2740298.514 2689919.42 1982571.753 285896402.5 286697160.2 304969559.3 294897308.9 304512742.1
D-(-)-Erythrose 195601282 177132366.5 166523653.9 190862661.1 328510458 316378653.5 195990550.4 192080526.3 148490710.3 158795756.5 156101719.7 218821660.5 355517024.8 318051799.3 252357888 242594812.4 206545358.1 150139387.1 146021978.6 139808599.8 132735085.8 237698651.3 214239830.5 122055011.5 430808193.6 490709614.8 176535268 190795457.3 135091473 144736853.1 616815286 661856790 1481903547 990664680.3 805240687.9 567655393.4 645886473.2 492858882.9 518191901.3 528124210.7 195114441.8 2805171.439 162193419.3 140287321 2946194.247 281247383.9 266831347 269328008.9 303455923.5 303130343.5
N-[(2S)-2-Hydroxypropanoyl]methionine 813302115.6 665258054.6 634701505.4 569959339.5 527727687.2 449430180.8 674724584.7 616917910.7 327675094.9 321362831.5 338086517.4 320908392.3 422455376.6 333291921.2 376449911.2 320764398.7 869233094.3 860605356.4 665699296.4 683823094.3 456007263.6 359036498.1 467715772.8 484803426.3 413563521.1 415084025.6 711209627.1 658503889.3 606805340 519759311.7 1386390022 1150629039 389434515.8 278766877.1 376517248.9 363101927.8 441800780.4 440723570.1 76271063.39 14975001.19 195723.4137 2556368.959 271477.0672 1812823.086 241096.4944 343886957 346690180.9 347719300.1 247514764.4 343347175
N-Isobutyrylglycine 101649604.6 75332143.57 123844321.1 106555737.6 138748531.1 104691947.4 85174776.41 74230664.94 47225671.15 35756267.25 46255718.61 45350792.68 78171665.6 62330023.69 42678914.3 47545496.63 74674882.12 54647039.99 75286024.09 87050623.14 130110181 67420546.18 91208524.2 86237057.82 242900026.9 203345957.4 119612973.1 119743417.6 201864979.8 177207959.6 474088403.3 492683772.9 651842237.5 924577799.8 386951171.7 487009031.3 1085119586 1360594481 877871541.9 543725697.4 110114.8248 122052.8747 112562.3703 114987.7544 119950.589 166646245.3 150558938.7 96093682.36 102203767.6 130610382
L-Phenylalanine 504781766.3 359613995.6 648577737.5 596429234.5 409546390.4 314208041.4 455596622.4 421447185.3 510753593.2 485250735.6 383143248.7 368533247.5 632162774.7 533554615.5 347897899.2 299067945.3 507310062.5 465384857.8 460535797.8 484832666 496268273 377826529.4 455563390.4 489925504.2 304937255.1 279054648.3 411069368.6 377432783.1 461119407.5 392689982.7 535913403.2 510449278.4 723739299.9 714168053.7 1269804288 1068727521 965689245.5 702063098.5 521509778.3 504362910.7 130660.2738 126428.3715 206110.8634 281864.3294 320838.0766 376317008.5 368796485 391606270.5 381037334.7 406895413.5
2-(acetylamino)-4-(methylthio)butanoic acid 391082218.5 320192912.5 198309883 175776274.3 155409264.2 134549298.6 314015333.2 288581222.1 256111331.9 256995263.3 152036310.1 150457053.1 91554440.94 81298100.31 170951262 155171284.6 299475991.7 283285939.9 141339052.2 138153320.6 173869703.6 135715347.6 272282898.5 280525437.7 152472493.2 140050292.4 418522753 400001875.1 263658313.1 227302454.7 128985182.5 118346627.6 221904426.6 218661864.7 1255977124 1097153268 379425836.6 347553481.3 365147406.6 340640990.5 112593.4181 109225.6181 890585.6348 1276352.638 1363474.221 138641860.2 140392917.8 141984545.6 134270190.2 138454806.3
4-Methoxy-3-(sulfooxy)benzoic acid 215065371.9 162111825.2 279653343.1 277377985.8 378237804.3 314107458 375763690 328003661.4 236367688.5 227983055.7 346790434.1 163409562.7 386365438.3 173772069.8 289462503 265005929.5 223596526.3 180353360.5 246853462.2 182789716 176777653 311991076 232877497 303337297.5 465381698.4 439856483.1 370794118.5 177903127.7 234695705.2 244580408 1282483512 1203864916 49826563.95 46574542.45 37902257.94 39214634.38 36762719.89 46847357.68 15809108.38 30728194.48 93765.79416 211233.1246 94298.84464 213823.9679 93790.64165 242199800.4 216274228 191155932.3 123609914.6 239211671.6
3-Phenyllactic acid 124354180.9 105829077.8 143768800.6 125903168.7 700299814.4 502871599.7 76894840.87 66563909.22 41060598.67 44117742.1 68980139.88 60393297.65 506791546.1 414344376.4 99278302.75 86647089.96 92486580.64 95292329.22 481843451.8 477886516.6 61800741.14 50107823.2 46590085.84 49871289.62 646533264.4 624100680.4 523281345.3 471575415.1 597824439.7 500660118.4 195308048.1 210185441.5 1071439286 1027369288 309761268 287893726.3 1190979328 1078020383 224993688 219391310.1 225585.859 324355.7795 149505.3848 152291.3919 141658.4596 168265157.9 170578877.9 167582258.4 164295147.5 162757117.6
4-(2-Hydroxyethyl)phenyl hydrogen sulfate 276381324.4 212902492.1 241298421 212414448 275894747.3 228721383.5 182698534.7 169371550.6 148807477.6 145893363.1 166462966 154011004.9 221796434.7 183198607 193890117.9 160623596.7 271119890.2 251205761 222362513.1 215391808.6 152281525.2 121826440 152041524.1 160578240.6 288586860.4 254479158.2 272499050.9 257851136.3 279645131.2 223346154.8 689313569 694912360.4 1161967920 1046272834 1209637559 1040966228 974600608.5 812794009.8 811428048 749157735.6 151227.5232 247681.2669 351843.9648 237143.141 257805.6871 135711665.3 136851675.2 140946614.4 150719075.4 138536741.2
guaiacol sulfate 265890012.6 225558136.3 301065268.9 267300119.1 296776977.6 236141162.4 158080217.8 158224642.7 92212719.39 95612172.56 168688630.1 157399670.1 164251183.9 132691953.7 203469915.5 176090136.4 235091417.7 222109776.3 298192194.1 307558238.5 165642602.5 383548.6101 3544064.678 2029701.079 434667910.9 388849446.5 374919975 402743757.4 414854477.4 344077718.5 915452123.4 896122638.6 965174866 1328512323 1223406813 344215093.2 1042888656 749721974.1 445608694.2 509013464.8 128869.0933 102789.0265 111886.3067 173767.5922 91428.75653 439649.9114 164154246.6 5137390.822 163717070.5 171579078.2
Sulfuric acid 13995132.07 55415019.45 292195498.2 415082223.8 1695762.807 30389210.82 541116626.8 873650437.5 813056129.6 795492347.5 533510468 1195114917 56154707.08 200090003.2 499339556.8 444956937.9 298840194.6 32695701.82 550159486 687502153 843170999.9 305007626.4 643789769.6 538619316.7 74848436.67 127690174.4 52588235.71 15091518.91 2616995.683 238429632.9 543931550.1 336064780.2 150650993.3 179766107 54686546.08 74797027.74 80871969.66 141920956.2 356280198.1 179643532.1 160304.0736 123179.3414 157254.6579 142576.4074 130030.7509 348904137.4 340374853 262926186.9 331861897.5 265734288.3
3,4-Dihydroxybenzenesulfonic acid 317591880.2 164158857.1 432605045.3 389771444.8 251583662.1 332592602.2 121495262.1 175011312.8 86807034.41 69073684.16 197432686.7 204558188.9 239065922.2 402617815.8 115748227.7 91510357.6 257507750.1 144407763 234014240.8 316961886.9 448024.9208 152267835.7 460192.4043 465043.5912 404793105.7 595214942.2 385275211 364374217.5 388162240.1 227723924.1 646493073.7 664024642.8 1121474689 1076529353 936307978 819163044.6 1025223285 846357948.8 620955084.3 567073421 694902.9949 143082.3683 284247.7915 395675.7176 202383.4241 407254.7502 157735065 408583.2486 159349658.8 124120085.8
N-Acetyl-DL-norvaline 28095277.98 22946185.51 16101059.91 14259966.96 25410876 19525633.22 19505205 17390360.48 12058217.82 12244404.85 13007490.67 13344390.59 19144528.95 15109550.39 18280461.32 16045100.2 14188500.24 13642793.24 12969383.87 12621797.81 38566714.55 29861707.71 28924677.36 28726277.63 53144369.55 53659660.88 52849414.03 49477859.61 27915794.44 23199088.3 536542294.4 510132053.2 1069499966 1033614583 1051175380 941655508.4 351458452 325216650.7 495620674 477164774.9 452052.9784 1326292.632 599844.1481 718115.7294 950668.4151 127525520.4 127735763.7 131081243.3 129307137.1 130906074.5
Aceglutamide 305836862.8 305320159.4 313568588.8 337397930.4 443600456.5 581364496 369402068.3 350787991.3 200792715.9 246839231.8 195099612.3 193484379 509670918.8 469877602.6 327121060.8 280336303.7 324233008.7 325320269.9 304664340.4 311338418.2 221131709 303420512.5 213377245.2 218379347.3 604309536.6 551428786.3 263334081.3 272281487.4 352555094.9 375721976.5 365533532.4 361422155.3 721542721.8 1041126829 506175253.1 539950903.1 815415192.7 981850163 429168225.8 521920761.5 119053.3319 298928.741 230083.5565 392748.5494 257146.6257 228226936.5 266061763.6 341488122.2 254643042.2 262441032
1,3,4-Trihydroxy-5-oxocyclohexanecarboxylic acid 431856335.3 483865390.1 359251425.3 389214664.2 483435851.2 560422222.7 377909825.2 387782861.6 317582973.8 316470165.5 333499017.5 331327503.8 494066063.5 438202366.2 400520405.1 378906315.6 408688996.2 436287506 393944384.2 382238118.8 386479195.4 422324862.3 377941647.2 345936291.3 536802381.4 481427565.9 468892523.6 532765606.5 402518349.8 443975230.4 1095942467 1094847177 901925386.6 903540986.3 834853975.4 837916291.3 807167027.8 841263046.9 700124987.9 865224339.5 247286.7158 61798.76838 226220.6486 322684.4456 62184.58128 304285671.8 308598111.1 270637843.2 294554884.6 259836121.3
2-Hydroxy-6-methoxy-4-vinylphenyl hydrogen sulfate 766278848.8 635074151.4 110757060.9 105630217.8 273690445.2 240176838.3 121291722.4 111459855.9 218429600 221747884.9 107027773.5 102341708.6 78056976.16 59240010.66 389096525.5 346879868.1 1035943844 1046733890 142922351 138652966 156073363.9 130241399.2 196184301 203833453.9 369170243.2 373341095.3 96621112.78 90347506.49 143238318.5 82440625.12 141256674.8 130921851.8 211267847.9 710559897.5 22023573.89 135631398.2 153814182.5 4191162.882 66701419.09 171057615.2 82735.04945 91175.41163 84715.19691 85000.20638 87638.95901 110007272.2 110451155.2 112695992 107037903.1 111845574.7
MHPG 518580919.4 434428771.3 352356081.4 316324363.6 537923722.9 477905186.1 287519093.9 253080516.5 281795189.9 280227259.3 251910898.8 245586006.3 111326861.4 92892170.35 429803615.6 397795650.1 713457451.1 684073321.6 317350188.1 310104245.2 294983780.9 250011560.4 268025906.3 273692716 563091800.5 572024532.5 544472512.7 522375842.2 332135217.1 294118617.9 621685084.4 594847745.7 814448001.7 774289435 865590821.1 801192630.2 963223525.1 908766291.5 306826049.6 294466839.2 592672.8968 789594.0393 677594.6302 762756.3169 674691.3054 245346225.9 250364951.5 260965843.6 255946719.8 251298815.7
L-Threonic acid 127046431 53552434.65 101830491.6 77949023.99 187908119.1 13807964.91 78426026.39 60240275.95 73576534 69300420.25 84547882.08 6086511.708 155246097.5 10809045.94 96343576.3 27339757.69 106396972 116539243.3 123301275.3 141424629.1 128921694.9 59964092.27 125398960.9 141718012.2 172428456.1 140211816.5 213638562.3 139956216.8 164125781.2 141916245.9 148030568.2 171716477.8 601702430.9 579276853.7 991346701 608695839.8 748819011.2 413614001.6 537341596 455308445.1 3433559.238 11471287.5 4841264.11 4441659.108 9044758.518 188298879.2 193460389.2 191835363.6 248258879.2 173144461.6
3-(4-Hydroxyphenyl)propionic acid 489608611.6 413561380.2 332357134.4 301398966.1 538869984 477040590.7 276535470.9 246188713.9 271155074.5 272863824.2 242786202 236408048.6 93968766.33 79420328.94 420624654.1 387875306.9 716259362.7 684903220.9 307896982.1 300191864.1 280647544.5 238297730.8 250332589.5 256338050.9 559495865 567719827.9 522972168.2 498829419.1 315493143.9 281191621.7 587370530.4 563203150.3 788939357.2 752500113.1 851434774.4 784234566.1 906287105.1 852014625.4 270267534.6 261393222.7 668765.0117 730111.8171 694181.9466 376205.6671 373272.2933 235694130.4 241083772.2 252717871.7 246802506 242330310.7
α-N-Acetylcitrulline 59806552.03 45773226.46 48676791.7 47253764.89 54676225.69 48591700.49 34703448.41 32224938.95 29682066.65 29036160.63 31762135.55 28137499 48906747.03 42172224.24 25665634.3 22794356.64 40343052.93 35478350.88 47479092.82 44289583.37 39714083.92 32811484.79 36888077.9 37742847.42 50530227.3 46328893.82 66060919.81 59646113.69 75494931.31 60592764.69 59438227.68 59533796.91 87275898.18 90836783.22 150668697.9 143584738.5 911533605 118346225.6 88351602.9 88975280.11 52054.47265 56005.40578 54209.97581 53695.85475 56397.80496 40103242 40071370.58 40748392.13 40653043.66 40788343.51
asn-val 125501727.6 51320018.27 82867763.41 87049773.89 147456710.4 193066112.4 148936659.1 150122623.7 17989102.89 138868840.9 314766809.1 196444549.3 132297182.1 170987669.3 207538982.4 208584188.8 78242865.85 86879828.37 81111179.04 97340326.13 78897738.02 1001237.614 103564020.7 130806868.7 189411648 172162506.6 100113588 147884896.6 90971389.49 121324266.8 438225067.2 565180076.3 862359477.3 796821467.9 498594341.1 611874139.7 432340994.2 524615553.1 498513851.4 547639005.4 167645.271 149332.0074 171006.5321 147985.052 147709.7804 94141119.99 831339.8041 91655206.07 97439127.98 92294230.42
2-deoxy-D-ribonic acid 275071339.3 257140982.1 223948381.9 229199437.9 276270475.9 316141558.5 371370512 418759855.8 225668787.4 255523975.3 455901902.5 534069157.5 340157255.9 361759321.6 350279222.3 288283687 207513186.5 204259381.6 214129587.4 206751889.6 299801145.6 411025634.2 250846819.2 220617047.7 289703112.7 302597134.9 223531070.1 214175710.7 195588179.5 236041286.2 900166260.7 863937153.6 668953433.9 607074231.3 376237979.6 426084294.3 374428314.7 452588799.4 667788611.7 802400090.1 638598.6016 1198711.516 1217873.178 2002933.355 1625416.36 367349229.7 380093944.4 338031769.2 320948519.3 303812618.4
Pro-tyr 48116026.42 42139964.85 132209873.9 117063959.2 44767913.44 42084703.24 38956389.01 35670949.02 47582491.91 47259438.75 40735382.71 40413152.32 45010426.66 41484610.42 41913388.88 37025792.21 44712960.64 43874284.6 79613002.91 75188380.87 75938014.07 60103602.77 36550243.67 38237494.07 64534334.89 57133160.96 50771247.99 50284699.56 155268531.4 132186127.6 107807412.6 107274255.4 128651311.3 117543533.6 83393907.85 79218755.43 802541148.9 721635466.1 78628526.78 79176613.35 74447.82365 83835.97461 138207.0058 77261.50468 89134.40082 68860663.2 68812532.93 71544113.27 71150874.86 71907942.65
DL-ß-Leucine 311437719.1 294401432.2 263066838 295555282.1 172481811 160819161.1 182814867.1 147375643.1 240701383.8 223853231.5 241898313 279736188.4 226319414 192556626.6 157346769.9 197220133.6 202867813.2 228608046.5 196243903.2 163163286.9 187614250.2 204059113.6 392062122.4 335619148.7 138605296.4 97938891.38 256246627.6 225120176.4 209258226.5 255764853 398655779.8 353357177 631245415.1 307430675.2 813278724.7 620468429.9 505266350.5 422715020 387954905.9 470546366.3 671718.3464 2677364.021 260844.3661 1494476.659 1844010.795 9225652.667 221402273.7 190403435 288974812.6 214171330.5
Gluconic acid 231825122.4 209651412.3 178050333.1 147125051.4 223795068.4 245396296.5 316013202.5 322062342.1 176177626.5 201434146.4 423026674.3 496651536.6 270795558.1 291874488.1 294696468.9 232275838.4 149185160.5 141355586.4 149626041.7 149454727.3 269199357 374111096.3 218643002.8 181321422 195983684.2 221672892 173563133.6 160868491.4 150255714.5 139979591.1 784237636.1 776623670.7 558467494.6 485328210.6 284242804.9 325913205.6 299094825.9 356570931 562394679.5 694962834.4 742663.7999 4069958.856 1909571.721 1360522.426 846415.0942 321904153.6 309233174.6 238232789.5 226163680.3 240548083.5
Cyclopentylacetic acid 182002043.6 137358825.3 93114329.45 82790832.78 121002186.1 99392016.97 73334455.05 63469950.65 58296520.64 57015194.27 123761818.5 117162731 96142848.3 76828488.74 90573753.06 77882256.27 121118936.7 115040096.5 71109558.2 67266818.22 66028706.54 52944862.9 61961873.67 60358561.67 125492977.4 122693648.5 154338704 143772249.6 104813595.7 83382211.39 365355019.8 349689953.5 459327338.9 433096004.3 756817496.3 643607587.6 392540227.2 335933616.7 467757228.3 449088935.4 282795.8749 248121.4632 250339.62 246457.7699 262158.7421 74526441.02 74268459.82 75035576.66 72133771.58 75469855
2,3,4,5-Tetrahydroxypentanal 218152425.5 238695990.3 175522153.8 168013492.2 220220490.2 244001285.8 322417025.4 360284309.9 182446708.5 204075913.9 414988017.4 498872725.9 290136358.4 295760589.5 302340841.4 241705608.1 153745265.7 148798255.3 164903465.5 162532332.1 267829392.7 369424920.9 213090747.1 181382995.5 209942953 226982398.4 170097310.2 159746026.8 155730705.3 146159459.4 811713160.8 745935203.1 573976052.5 504893909.5 276469742.8 355664262.9 313114669.2 378709779.1 597079509.9 692895043.5 409046.7056 827601.7193 1072204.072 1620514.808 1346850.041 307206751.3 317520247.8 267214728.6 259172727 234977621.7
1-(3-Furyl)-1,4-pentanediol 228056838.5 180157358.7 138122886.7 118564005.7 188916351 156188143 23010794.31 20557191.56 207076022.5 205553741.1 259128071.8 245876771.7 88822473.81 68854947.42 51692074.64 46357458.88 287988306.8 276076132.1 177401440.6 171689895.3 21321030.19 17131777.64 40333428.32 40982238.54 25324240.99 25082611.75 657093639.8 618353548.7 390123243 321855413.1 6236133.62 6148949.863 16358197.44 15315136 373587212.5 327668030.4 96763004.78 80520281.5 47445839.03 44762335.4 473877.5113 746404.1888 632978.2538 488808.8542 715229.8162 49058451.41 49289476.46 48982340.66 47512331.65 48592082.02
Pyrogallol-2-O-sulphate 218746278.5 174523608.4 215780953.6 182949613.8 352045503.1 283383075.1 163574728.7 146452338.8 117624546.1 113178814.2 86889155.33 82900610.96 211027384 178949976.6 135502634 115981989.8 276561026 270514525.9 229189435.3 223427604 125839341.5 100015223.7 155472234.5 157589353.8 253141318.2 249646116.7 223530995 207418912.3 226272956 199856001.5 589457858.4 549529925 656553164.7 642736258.2 647906395.7 535404905.2 584190165.9 495679942.9 499627651.1 451304947.1 51918.31754 52000.61332 51437.73545 51870.97532 53146.43235 117541028.4 119653030.9 121179967.7 114596366.3 116884666.3
PDDF 24881697.18 14833978.43 111150845.6 79539262.11 10757007.4 6598292.228 63552265.1 57239964.21 19054765.93 22337389.23 95002374.3 84714497.71 3551013.66 2209822.648 109334164.6 86085891.97 6324319.033 7498920.291 106377417 100921674.6 92374511.68 51890041.82 16459218.76 16844417.73 30003807.37 34551227.1 86230783.6 82973077.79 117889515.1 91929576.98 637191076.8 521134120.2 654766896.3 673716876.1 254713306.5 254709261.9 515655878.8 478703033.8 393336297.6 384542202 38451.58849 24446.92598 33169.92723 30498.52841 24593.6434 67938527.13 70997195.12 82401900.51 69246018.09 78785246.43
9-Oxononanoic acid 168666648.6 135310687.1 392842498.9 334592328.4 496097363.3 483535140.9 16194122.12 12716487.14 13964421.7 134777216.2 39956471.23 39188972.15 391180438 296502447.8 23254606.23 23036049.01 14645847.04 13261788.45 304087727 17464346.83 407103961.8 401295030.1 211033425.2 207797605 269795521.6 249778093.4 25187531.23 24475009.49 466942530 460323478.8 260069833.9 22213240.01 139083922 146755998.9 284535806.3 259604052.2 528831389.2 602476917.9 93136037.99 74493934.15 41367.88762 1298479.323 1068797.402 42050.24907 1226790.941 316731416.8 321188786 343985269.7 332336109.2 336144744.4
Sulfosalicylic Acid 568896378.3 1658010.345 469920891.6 494148139 42752616.65 14433732.14 606378674.6 35117099.28 297545943.6 266008106.7 27140537.96 18630946.96 43855511.08 35615401.3 32815356.13 27909932.47 21035505.21 27185450.87 18806315.63 18216537.78 29543051.75 601888345.5 437776827.7 18892648.44 105963825.5 24188841.13 24331474.85 18798527.51 17367130.83 14605426.15 50578368.05 63170837.28 2155148.602 555643252.9 224634518.4 192262532.3 294936575.6 258664547 98209191.73 91138972.01 117059.6161 129557.3745 105984.0568 99768.64972 137240.7123 24029789.86 354156671.9 28988410.02 352726199.8 384013158.1
Benzoic acid 270047211.8 225972082.3 205354786.2 197661933.3 288409296.9 257840584.1 396889046.3 353473650.6 190237171.2 181102894.1 199829286.6 190167949.5 191855810.9 175204782.2 170457017.8 160035975.3 143320578.3 141919715 173364418.8 171535727 201737300.2 178723896 186296262.6 194597180.8 139635933.8 138642438.8 332234999.8 313712958.4 295856236.2 246569077.1 192929069 184323222.8 582123531.2 554380653.1 485321050.4 440260479.9 466740750 412076313.6 225459349.2 224121044 49123562.13 49239659.29 54797004.22 56396626.92 55818777.55 156610544 160577444.9 163173248.2 155266477.3 155153497.9
1,5-Anhydro-D-erythro-hexo-2,3-diulose 224458677.5 175645356.3 49296308.52 59105608.84 35664063.46 34931432.31 28942863.37 28673590.13 28900440.14 5409482.906 6404405.563 6049212.391 46933684.04 37992028.09 72364103.2 69606905.1 87960737.45 82797832.45 28438575.76 6372177.854 40865021.86 30219903.15 60628601.06 66503000.74 60785580.06 56901580.96 222050784 217230777.7 82590404.01 80349523.89 126009306.5 120971242 220976837.6 208677783.2 192424872.7 193533659.6 314172416 404410281.3 190253134.7 244034353.6 151382.1053 1059604.035 977974.2025 1145305.278 1264403.575 24002371.26 45366131.21 66167264.18 66849588.77 55585103.65
DL-Lactic Acid 132166105.5 102361793.7 120513220.4 114624891.3 157996225.5 142810752.8 183910845.1 176625949.7 80198279.11 75500751.19 133138268.5 125246802.9 91759395.37 73683317.83 129903339.3 121680324.1 82354223.82 78520314.01 140124817.6 140683328.8 98074423.44 91732445.34 85363446.06 85943546.84 153354857.8 137866205.7 179262829.1 166551926.7 172151957.5 162641037.1 99112493.76 109410810.7 369247308.8 353381851.3 331994142 321289471.2 391425006.4 359489436.6 165320102.9 168151214.2 2201830.792 2400612.028 4774741.172 3455951.885 3634334.7 549866663.2 553247816.4 502163640.8 538609102.8 494871358.6
porphobilinogen 305463985.7 196409416.4 179671569.2 170360892.8 150835919.1 165288553.8 170302972.8 188311896 92745328.89 144195797.1 197919540 104110973.4 182702280.1 181545086.9 190217117.2 105661681.2 161010137.2 113747277.2 107153002 74749334.58 183413450.4 131968796.9 168562969.8 109781323.9 204405424.2 222044629.5 159930904.8 199490756.6 184519401.9 161964185.7 308299335 300689406.3 526995161.4 564677260.6 456042098.7 531083648.7 484523509.6 460346387.8 404119798.1 499082979.8 123189.351 74335.46788 85480.31937 79296.93203 78605.88418 106128808.9 126636505.2 145020356 95561274.48 102759984
L-(-)-3-Phenyllactic acid 412240548.9 344962949.4 60914483.86 59086705.94 20453842.92 118521077.6 56448635.19 58273864.38 132407472 136132664.5 56188110.51 54488213.88 4693576.198 4256732.553 257686851.4 230096221.5 524532046.7 483570108.2 12337867.28 12546131.25 98369391.83 92555031.61 139282942.5 141361871.7 186908228.5 190974938.6 10517983.08 6572656.374 13018028.89 8899055.685 7957292.124 13543324.8 245405206.1 236494002.5 45337079.88 37911100.38 41632147.56 35805082.34 20212927.92 20859246.7 247615.6408 138217.0123 438840.8579 515646.161 292011.4318 63916265.58 64029060.97 70226529.39 67359200.97 70757976.13
3-Isopropenylpentanedioic acid 386696348.9 308433472.8 163231926.9 142501906.3 229323632.3 195374140.7 156491937.3 144706900.9 125640104.5 129778869.6 123610218.2 107067677.7 243640453.5 195292155.4 145680838.9 119713141.3 222534083.9 211551728.5 133700918.4 126494958.5 159554809.5 124646865.8 212384771.1 209368604.3 266618780.7 250903793.4 403379275.9 369681705.2 169135674.4 134743580.3 508185135.2 456694941.6 553982194.2 535569548.5 515877298.4 463835585.3 503316425.6 459134862.3 318256034.6 311341249.2 1380230.926 2085166.047 1335297.842 1487415.485 257919.3078 124879772.7 126921498.4 127647177.3 125116419.7 123478619.1
Succinic semialdehyde 207851456.8 189762601.5 138312193.8 118459776.6 140304439.2 122964429.2 82014326.27 81001486.4 99093810.16 97811354.25 77522621.36 72175305.62 99236363.66 136354331.4 159848406.8 180851865.4 178056852.1 152438528.2 108047169.6 133215311.7 69188927.54 67505946.44 95084477.72 95236141.41 128657039.5 138121683.9 164267477.4 218456009.8 141432938.7 167639179 198765189.5 205664311.5 253731171 262009017.7 193342899.9 212405602.6 429112486.4 413541616.3 501851536.9 527137390.9 1021337.149 3815057.998 2103129.319 3410997.66 3821439.708 115843717.8 119947842.8 120825268.7 124465279.3 112569489.5
3-Hydroxy-3-methylglutaric acid 183037697.7 147539637.5 122638687.5 102893013.7 138723216.7 114415251.8 92347590.71 74782375.27 65368259.84 65881508.96 85820528.88 63774537.35 131652782.6 86030928.67 127177495.9 103850089.1 163958923.3 130268421.6 81956493.65 99222103.49 53595914.32 42057110.75 86753473.39 95697196.24 163304307.6 142384269 216474189.4 185975115.6 179124716.6 135263940.8 22603153.62 246381213.8 14078693.31 14552458.82 24802090.59 425655090.8 11992029.88 496970455.1 9922061.256 386097793.2 326789.8595 2577799.966 1325238.952 1804780.809 2374871.131 91254815.74 92890403.99 83091621.58 87302703.08 78933132.5
Pyruvic acid 254241680.7 237427916.3 134596292.4 134329616.1 126520435.9 109776029.4 259846799.8 291297483.6 103573158 95240202.14 81379462.2 64367319.14 107550769.1 73489327.43 157932237.6 141553641.1 184388498.2 188139069.8 116473629.9 136161007.7 261081422.1 281957128.1 91886756.31 103835038.8 154958430.4 132264344.2 209651964.5 173141950.7 157059854.4 161049988 178388084.9 183596917.8 305406942.4 384042243 337178056.7 327086545.1 596028644.5 554295557.3 373122630.4 324792199.9 1979442.245 8365904.348 3672782.383 4364773.437 9542478.388 247265911.3 237241498.8 171799561.9 250546833.9 200565148.7
3-Methylglutaric acid 355583718 204992394.9 246463107.8 158352351.6 169494515 152258503.8 200264051 103832018.3 111463391 110621794.1 128194079.1 118161816.4 127428080.3 102840803 176657827.6 156823990.5 293904328.6 271580889.1 133459539.4 121801050.7 179609488.2 90033103.02 235871573.1 244140612.2 66034629.25 69357158.26 379520785.2 358369670.8 185098652.8 156082206 471030508.6 424878909.4 405185281.8 377703476.6 370954259.2 343068460.8 494192862.9 437435923.9 413098365.2 424076613.4 2861170.28 2621674.757 2885998.592 4142357.106 2449278.366 98312467.74 100267093 109315684.6 105613278.3 106166038.2
DL-Malic acid 196634909.7 236848113.5 195616145.8 179517435.3 163027594.1 130574301.4 437131885.7 516094036.5 145102721.9 155432217.1 201625389.6 191683468.4 116574816.8 114476528.9 233024546.6 239450368.5 151058153 215215162.6 177499266.4 164846405.4 145697551 130329187.2 124631578.2 128943917.4 170718843.5 181910457.2 146969568.9 224726445.9 94470987.18 122360708.7 324185249.4 301827896.3 390133959.3 272517120.8 237125131.2 193915319.1 496459209.7 407201851.4 350716913.8 419092620.1 6651373.123 2664648.379 1297464.065 2156147.738 751319.1495 432387610.9 491443288 453214999.9 470522717.7 337982862.7
3,5-Dihydroxybenzoic acid 98186971.23 81310018.9 113356697.8 95886929.83 116542745.7 96240627.94 96527327.37 87088262.98 70517171.54 70935689.69 89569569.25 80124032.08 107050570.4 84195862.01 86944462.77 74929062.28 118901169.9 116928885 88004187.42 84437625.8 78510833.91 64292462.74 72540912.47 71358870 124204646.1 127209764.9 101722077.5 91362702.53 105079419.7 82879653.78 263838556.9 255213565.7 4436029.766 334246627.6 3283464.835 502443081.1 3984509.427 6273185.021 3603247.349 5895981.825 213692.8998 110603.1786 356283.3012 333694.6617 461328.658 63507382.99 65200207.24 64062157.41 55664673.96 60513458.15
(2E)-3-[4-(Sulfooxy)phenyl]acrylic acid 460048755.7 353109610.9 84831576.26 65399463.26 180838147 130357132.2 91837349.38 85758995.14 148339353 141295863.4 79912551.52 76661066.78 35733874.47 30688143.84 294651083.9 244539034.5 489204807.4 489069176.4 95343244.94 91224991.47 127170334.8 103369173.1 120368172.4 120500548.6 238266204.6 236495287.8 56743691.6 52061194.93 82521029.94 66126754.51 100559956.2 91930533.06 335888711.5 390464555.6 93514980.5 102431633.7 138215096.7 308458475.6 27984867.86 35051418.86 99124.63426 77346.29823 81396.11876 104374.8829 88831.8043 71816004.85 69400963.82 66574531.39 70320758 71312243.57
2-Methylbenzoic acid 194196100 170477918.6 84668135.57 73709769.41 114186815.7 93279724.73 114922539.3 102225024.8 118671626.2 118058562.6 119123242.8 119297967.2 78849053.12 68239015.94 142537552.4 122303109.2 155837871 155199329.1 85973631.08 92412178.59 75240703.52 67070713.96 123174556.5 129998135.6 106608418.6 97306013.19 229645480.9 208875256.4 121086586.7 104210849.8 124759371.2 115679025.3 193101670.2 186767427 491248676.2 422050945.4 201945310.8 181775851.6 303139932 288120495.3 572116.5848 762205.7356 677330.3127 763905.2381 816950.8194 93177075.06 93404795.59 94685820.73 95628087.81 94157121.77
DL-4-Hydroxyphenyllactic acid 192257499.6 168799160.1 83863542.4 72947944.35 112398121.6 92174188.22 113317665.1 101116285.4 117356030.6 116494836 117808314.9 118047568.2 77968195.15 67381626.82 140932121.5 121070329.4 153759030.2 153295373.1 84967950.46 91235085.17 74401459.13 66301547.51 122051053.9 128422384.4 105047107.3 96148641.99 226516092.8 205858659.3 119784504.8 103038242.5 122974516.1 114178099.2 191744079.1 184806989.7 485272165.2 416674964.7 182212576.7 163976542.7 299267240.8 284161937.6 95200.13725 157273.0963 108800.5225 126093.5816 143914.5327 92026894.75 92313066.09 93666245.49 94709697.88 93020786.67
N-(1H-Pyrrol-2-ylcarbonyl)glycine 185459061.7 145961148 113210810.2 113854042.1 114612167.5 111537724 86745489.06 80811529.15 65528268.34 63386812.11 60981458.46 58399717.05 118163381.1 99551887.27 88816235.68 76539176.15 137102118.1 131011856.4 106745317.3 97729405.01 107546715.2 78140690.76 86051780.37 87001319.9 154021518.1 149153991.8 129536731.8 168267776.9 127227121.8 102628104.2 325209230.5 337860589.4 384643016.6 411045483.3 377812353.7 354976273.3 428601235.1 353985495.4 296426549.3 283176493.3 699843.6905 826903.6404 858927.5717 222371.2735 242541.0588 87267259.72 86275017.5 89352579.06 93184583.07 91760381.92
Terephthalic acid 26401372.94 14630228.48 37305117.99 30006668.96 29799823.57 34625699.9 42793777.1 37102270.58 21285612.53 23139925.51 58358044.37 57714766.12 28625173.44 2348344.204 38038633.53 46244233.85 20446813.32 19715637.45 36621798.86 36239509.13 39227760.6 34654980.8 33636360.55 39834367.23 22324222.61 43898932.93 31575328.76 33432156.63 28143678.64 26308659.43 39425187.54 35962034.76 34841077.61 17343837.09 17243652.75 20899456.91 18993178.81 25184062.9 22379527.92 25063837.44 2818252.765 8970876.492 2053827.967 2723208.906 8924467.413 405238352.3 423162117.2 447216894.1 407212053.3 411571191.6
4-Ethyl-2-methoxyphenyl hydrogen sulfate 72025907.66 56856402.25 61080326.48 54600828.73 65704895.15 52296756.87 52083629.12 45730613.68 40448161.32 40631398.92 47975209.01 40870363.54 62373370.92 47988646.79 59875534.72 49905455.69 70187758.79 64982935.2 45547039.98 46133880.62 39555797.22 30274635.66 38048412.1 40365815.86 75972063.98 72728547.19 65285822.01 62893723.26 61009891.64 48882276.27 191314758 176731939.4 333795330.2 300581148.1 442699772.7 330807475.9 238991000.6 199369399 275122681.9 252898287.5 1529963.174 1337162.997 1551711.027 1400911.505 1343432.909 36212025.33 37014426.13 36793463.48 37542763.79 35185103.27
3-Hydroxysebacic acid 98414349.77 78697097.8 89273977.15 75795347.54 106510805.9 89657039.22 98063831.09 84288594.15 43267396.23 44017415.45 46085678.7 43443088.59 101516260.6 83114228.54 37326950.12 33045019.35 70791789.49 65258828 74176210.45 70936981.51 116686727 94905534.99 75945506.09 72932613.67 81497739.25 81979011.81 144482837.9 133024972.2 106364423.2 86435746.95 205981115.8 213895433.4 177366572.5 168108175.5 194533660.6 180692005 411889429.3 363672946.6 132742823 134349123.6 209343.4475 375887.7467 277040.1445 336949.4502 242041.7801 52204847.07 53527388.9 55741193.63 55037855.87 53267550.3
3-Oxooctanoic acid 144745633.9 111564305.5 78934889.67 67729015.17 108102350.8 83581086.24 269868628.5 242940695.1 110424112.9 111308918.2 410917852.5 383223601.6 74704141.04 54251017.14 173245846.3 155044942.5 216462319.4 201472837.7 122135696.4 115430944.6 87571298.7 71648730.4 40764488.7 41663371.42 73377384.21 67222685.95 245185919.6 236270461.4 136642837.6 106587906.7 23063462.5 20824552.83 157107762.8 145187527.5 231808316.7 204426917.2 243841953.7 205981382.7 184440163.3 169611068.6 864225.2523 1149569.488 1132544.317 1246444.42 66070.1312 66256469.73 63540017.25 63910233.58 63464528.54 69347541.56
N-acetyl-LL-2,6-diaminopimelic acid 145908939.8 137490848 122166701.3 125676273.8 147494903.9 151653569.7 110315400.4 95457107.64 80649359.32 78308426.14 94591243.76 86658829.61 156540711.3 116030663 87249155.99 85612103.77 116155062.6 110928566.8 125221751.5 118888553.7 116728891.3 89808369.55 112087984 123778160 134315554.3 139843827.9 135991595.3 142314578.7 161501462.6 148416288.7 181752739.6 174962213 238624876.3 290721830.8 337317231.9 394327892.5 227065730 257958246.5 258931774.9 189872913.9 111494.3588 79159.71058 79070.2798 166744.4506 100088.3666 114001686.6 115082380.4 110826706.2 115870114.9 108622275
.alpha.-Aminoadipic acid 134298386.4 123359239.8 122653879 132718275.3 179470776.7 190091313.1 121952935.3 105052675.9 100321016 100237407.1 88902072.77 86129454.71 170399060.7 159368989.8 83889309.39 72301562.52 170479925.7 145662433 139259439.7 163210518.8 77379498.58 121949762.1 116055677.7 83806995.94 279820177.9 205960033.7 174695870.7 152115153.9 170976018.9 148997298.1 185018999.4 217349089.5 376142599.9 363173251.5 321020796.7 287138580.9 386107517.4 349924752.1 268206249.9 294645818.9 221535.4163 81479.45487 398834.6533 72604.54107 75566.66307 116195412.3 124740243.8 129636695.2 120707441 112435539.6
2-Aminooctanedioic acid 67152746.04 65094139.6 86594046.52 53608599.08 108485357.6 61520555.9 87707363.28 60405675.55 46483524.51 48689004.94 75295127.46 91064742.53 51011790.95 75126775.71 54290693.14 30514683.11 55853610.87 54699476.06 76442192.59 90906915.42 71235614.67 52831587.8 55379729.8 62412546.32 79681172.52 69095461.41 94165016.83 92800670.66 94001797.69 76669318.67 136115352 103783994.9 289083454.5 299782339.1 149566465.7 180796423 390425171.7 366654751.9 149077054.1 148553304.7 105332.5921 124107.7652 115552.1795 124148.3584 113927.3121 61125724.04 61706994.85 59013109.01 56249648.64 58178496.69
DL-Tryptophan 329125069.6 289481162.4 334574935.1 316122240.5 245420052 213632278.6 224011555.8 213840399.8 306761814.6 304115065.5 208249598.9 212881674.9 357595072.9 301564348.9 225457235.1 201701872.6 261653733 260335630 249941228.6 244859826.7 246365243.5 214770693.9 287651208.7 297189346.8 85849493.49 87051373.8 349832077.3 329991585.7 280351474 248229337.1 152322554.7 149813146.7 179475937.3 181718226.5 332573303.8 362293045.2 169037771 169960414.7 138864723.3 145895705.6 149558.324 128070.8809 88212.66024 230612.1032 183985.9418 217060541.4 219760113.8 227814636.5 219183740.3 222934559.5
(5-Benzyl-3,6-dioxo-2-piperazinyl)acetic acid 171568517.3 127875157.7 187419608.5 166930316.8 224628794.3 183543026.3 198845604.6 182826326.4 107206895.2 158976271.9 131434068 137408583.3 158674353.2 131377787.5 147755774.4 129458574.3 162703755.6 168363424.5 202569031.3 196125655.9 164730544.2 130389240.5 113662407.6 103561872.6 203941515 165820317.7 189990951.1 170152807.1 197260740.8 170907260.7 343067205.3 233968113.4 198858895.9 176559416.9 202593287.6 175628625.7 226482527.8 191621587.3 168540853.8 166923687.9 100853.0937 100480.1809 89267.40143 101063.5169 95942.92276 105826040 125908710.1 161446210.9 107472818.9 120504969
6-Deoxy-3-O-methyl-beta-D-galactopyranose 117973114 102028886.2 96124044.1 80042277.18 94578578.89 73784854.02 54597050.89 55556403.35 47366732.92 50585659.87 48171127.3 48287436.62 55853217.85 64487980.93 54258308.57 50905179.3 74844181.22 73083680.52 63757723.24 57857207.79 58935344.59 56197916.9 52839592.55 62171256.82 89777160.67 127130600.3 120697028.5 96270794.29 85753288.17 80489212.06 223836586.8 198115216.6 201013034.7 210454001.2 213182541 349824813 200469546.4 213386369.6 244260909.6 296677826.2 1384804.247 4191068.244 458728.5977 2780440.306 3251870.379 62292512.6 59212163.45 53971976.6 64976817.43 60149969.46
Taurine 130730075.9 143316242.7 121319963.2 110930818 113262005.8 104300610 120200785.7 105199973.5 94670965.51 86726533.39 61514314.57 68943455.91 102203321.9 92244255.62 79392567.63 88135969.96 152077405.8 143502978.5 140526258.5 139364962.1 106716749.8 75192503.15 106404609.6 89736389.32 112693587.7 91607743.11 114408784.3 126527597.6 117123048.2 116407724.3 290721161.2 237996688 209871305.8 268327747.4 288782049.2 348469396 345044545.5 353706306.7 329296933.2 323825947.3 32094.90525 59132.06653 34120.33232 61297.02892 47864.34806 112704591.7 124505529 132056232.7 97732617.17 108652834.8
cis-4-Decenedioic acid 73205589.69 66937122.85 52003182.17 28625043.24 37334240.08 40298618.19 43171792.94 37350181.69 12491670.04 10924994.59 37147292.06 52475028.64 39201167.92 28224750.6 94657132.55 89479716.44 54657558.29 43685169.36 29564256.84 18674058.54 49771934.09 42627331.48 79213869.77 90761333.65 26857450.49 26099365.24 97361887.98 63178592.02 51213467.32 48672466.56 147305084.7 364159044.4 94301249.91 81697116.27 74851163 56388928.32 89169472.74 75318269.54 89876076.36 87980408.56 811897.727 479402.6286 890298.9939 711656.2729 1105922.066 18033973.12 17532425.86 17365191.86 18369665.4 18406820.16
3-Hydroxybutyric acid 99788313.15 92203928.99 82858553.6 78080194.7 61492715.56 28171657.41 49518713.59 12886101.9 11435352.04 32661276.29 54012407.53 48131931.44 51883047.81 22920596.22 47632681.1 28823300.16 62129552.63 65668899.85 55359846.8 51537679.07 45831159.39 8173600.819 44970790.94 46011579.59 57450529.57 57879606.57 124012249 123304215.3 107224585.5 104526543.7 195946972.4 122329472 246857504.3 284579750.4 323630556.9 258261156.3 262314091.1 176293098.4 238301169.3 227960895.9 1110742.886 722383.0646 1005357.916 1241782.538 1007444.598 34783931.21 56339009.96 84140323.58 64433115.04 50292706.88
4-Hydroxybenzaldehyde 13325588.31 11379038.48 13066786.13 11736800.9 15435629.88 13342173.39 14581363.61 13564355.04 9403585.181 9214214.756 46320573.33 44984356.6 34627090.9 28827031.03 37405667.45 33475744.9 38107835.29 35892180.82 23797565.45 23395279.74 5713019.438 4456130.446 8374257.891 9356486.255 14675382.53 15573430.86 26200229.99 23825500.96 15046013.26 13082537.72 54353817.45 49652319.72 112298482.1 108792733.1 324336509.7 295730154 81302804.55 76623801.08 84681967.88 83032868.86 362801.1784 428310.3615 345044.4727 507899.8832 398601.368 25303685.14 25311310.25 25006677.48 24719411.4 24862338.58
n-Butyl lactate 154555198.7 120424262.4 149792401.5 137646859.8 94511126.59 80938704.92 129301715 110511641.9 117803754.9 114490422 258629853.6 247987264.1 42860949.96 36396177.35 183481516.7 158228061.2 178951952.8 169536516.8 149384950.4 149467360.1 33431236.5 28140510.04 26239833.79 27006954.94 23207702.8 22645665.76 332398238.3 309530512.5 192987536.7 155982991.6 11492794.63 10620844.86 26035851.87 24375530.05 175274771.6 157173085.5 94701669.48 83685469.84 52175616.51 50222208.88 592252.8022 579548.1446 448458.8333 832410.3257 590403.0218 48590349.38 48690665.77 47592297.29 46875738.7 47382698.43
(3E)-3-Octenedioic acid 83520124.11 62832682.54 43626777.46 38358552.09 47677043.68 38987671.9 40549670.07 36367872.18 33117935.02 26968616.77 63308815.49 60324248.07 41081623.29 29732624.24 52506148.26 42921354.19 50938142.53 47372670.38 35974733.15 33427730.09 31670754.03 26342994.39 27363814.83 30907679.45 55021056.5 46498109.17 75196416.32 61885056.33 49592859.86 32472606.8 175851387.6 161817823.1 222090094.1 218081560.3 326039388.7 268156067.6 183651013.7 159813095.9 196527141.1 191155193 619286.2646 1864564.833 1527348.307 1628978.033 1780852.566 34646586.09 33520216.61 32056032.56 30740584.96 34075810.04
DL-Mevalonic acid 128048216.3 154385375.1 101214614 116976181.8 40991434.96 62065159.74 46393454.43 48227981.09 95397199.62 55255984.04 45690016.53 43324121.65 35866113.62 4521248.293 92045356.14 100113324.1 146771381.5 129555019.6 2896945.448 87921236.76 53452701.69 902868.9521 113990162.1 111773695.8 19773139.49 150153081.4 118083889.1 120693603.6 82836621.57 104999534.3 61314164.47 116492699.4 175085631.4 234674301.8 290840855.1 313592532 242841512.9 174132458.4 233435424.7 229156839.9 176885.213 117407.6103 442649.3592 135994.9132 124480.6886 74539157.78 80027390.57 70385115.46 67473594.07 54968715.86
3-formylsalicylic acid 72402275.97 65890400.66 60613217.57 56415732.55 53933923.87 66838326.59 45286360.37 37424065.03 35691617.77 31216047.76 47051697.85 55303695.46 59130707.47 50476484.29 48715888.97 40785069.17 51943891.32 53729196.61 49127258.3 52845418.07 45302999.53 37492904.86 42503642.7 42628034.67 69159448.24 61079125.04 58471568.48 60541472.4 63834053.39 55868275.21 102917235.5 185501370.9 323639379.3 162681617.5 227851272 181936535 240862233.6 197316042.9 192473033.3 184256692.4 82967.40112 80509.33058 88478.57009 80276.66564 81230.98918 39612350.44 38982407.21 34117660.07 32470524.89 34815077.1
3-Indolyl-β-D-glucuronide 187121640.2 146175498.7 122987711.5 119852932.4 127501412.1 116937689.8 124279384.7 109206140.1 19332592.62 63477809.12 99921902.29 98539233.89 75022204.55 65023529.93 73154157.03 61908114.68 116635843.5 111562549.5 110102139.3 104654862.9 138663668.4 115164954.4 69228037.27 70444039.72 253211705.1 260809024 188097883.1 184963313.3 165840768.6 145152684.6 329356691.8 315980932.6 233047907.5 240325400.9 110578163.6 102069766.3 261098877.8 276494468.3 136070896.7 131780925.2 118687.0616 109050.8835 118756.6006 110993.222 108709.3819 97421221.86 97237174 96131460.49 99336748.94 96558313.29
2-methylcitric acid 63364952.56 7874954.221 56498206.06 3379475.276 61424280.39 16132557.56 38865468.85 3929302.997 36025771.31 38491664.01 36792815.29 30142254.79 58280481.8 13977965.97 42579390.47 4168633.353 56870549.8 48901906.42 44468049.09 40800673.07 31225331.17 6980547.505 39686776.75 36137551.32 67252175.27 66323646.48 60237940.96 63684301.22 54180597.64 45729732.75 121955224.3 141097647.8 16737265.22 233534501.7 20755988.07 309183442.4 20034388.82 224192533.4 274391905.6 296467842.9 39024.10217 154221.5645 43194.64822 42682.43692 113183.5443 39071390.28 41869677.15 38375852.77 37877183.8 32878501.42
Acamprosate 43666149.91 33300052.26 65589284.71 59897337.81 39829431.4 35074559.55 62229690.52 54432783.08 29903071.5 28523804.58 52804843.09 54218977.17 48433394.95 44909452.75 47227619.99 40929284.31 39726280.11 31464327.64 52159985.8 57872298.02 31530557.62 34503203.49 25692478.69 30593872.03 69256466.1 32177248.19 29000058.51 30158853.3 48143457.87 50903463.2 79407039.82 72058807.17 129166307.2 102811187.9 274167601.6 243933314 181065210.2 119637672.7 300449187.6 270213459.9 41541.48413 46314.9572 66284.98547 52790.67247 53076.29006 45656299.61 45883909.31 42458677.06 41790230.68 41766239.68
(2R)-2,3-Dihydroxypropanoic acid 49209135.82 31503552.29 47139283.41 75525708.3 82528147.9 85230707.01 101806641.4 95475455.28 56801108.12 60928370.65 25490577.4 63614782.37 81661787.87 43558885.3 88661242.99 13908456.46 78696051 57407665.62 33986765.34 56220876.76 58270244.32 97992798.65 17811817.14 63384923.01 84994738.41 77578707.04 67452811.48 52286849.06 59047544.67 60789050.76 262570597.7 192743063.1 256176852.5 290322980.4 246604042.4 214197031.6 324924929.2 299601282 255365708.7 221982718.1 1596144.237 469449.9533 1716826.133 2627784.979 1303211.366 154104866.8 153378831.1 158278120 168797893.5 158324751.8
1-Thio-beta-D-glucopyranose 54646940.44 42959984.67 98799255.21 85294967.37 43729919.46 35727635.5 87085961.87 78990611.68 37166541.35 37180397.49 39215064.06 37763986.7 39682199.27 32470303.88 33887672.26 31096363.56 69797609.15 66515709.02 118526528.8 116435658.9 45836673.07 37951503.73 43248403.13 45100846.2 35174787.93 33737002.32 49834542.24 49709107.27 89180871.48 74663656.04 113751660.7 106417178 179053474.5 173007474.6 304121915 267490867.2 224538399.5 185780203.6 167953963.6 146112190 44281.96459 44240.78018 43789.68122 44213.30594 44067.38522 35059417.45 35351196.79 35108635.56 34512436.18 34542255.92
f 133a 173574376 186749174.9 144414979.8 171357991.8 163292572.5 180178099.2 175686645.5 156626594.2 172901930.7 142370129.3 159168555 175077486.9 130960620 157187356.7 157533982.5 166868724.8 121857986.2 137816358 177775470.6 157328406.6 171138314.9 233899822.9 174418591.2 167578992.9 175782173.1 183031313.2 129702044.9 156285738.6 115124104.8 174640653.2 176299385.8 148900426.7 153525208.6 87161316.31 72527668.38 57999976.98 96099495.04 120012567.8 77116115.89 62963159.7 1833720.616 1625790.367 2712088.035 3430299.436 3878981.379 293695386.8 285407057.5 220927625.7 230729810 230894030.4
2,6-Dideoxy-3-O-methyl-L-arabino-hexopyranose 105665899 72356997.81 98629072.75 87950555.01 109663565.2 79825866.74 61902215.78 53668721.16 58190324.53 59438400.38 50665561.56 47742242.29 97062059.62 80247596.82 82242573.28 68834396.82 78890017.74 75838756.4 85795756.99 76562342.11 55939884 42237845.42 51020958.85 56265133.75 88409955.51 89364798.1 91055893.84 86357818.66 92587939.64 76761507.44 133165836.2 127065717.2 240330257.3 187014768.8 272748361.3 237898670.2 285479131.6 239428670.4 200816201.6 184789106.5 89657.24581 176592.727 86471.76932 114444.9721 142413.9997 60018770.89 59509940.33 62275150.32 60140495.9 63500002.82
Cholic acid 19071307.35 13807749.34 4769803.078 4120703.231 2279518.252 1841908.84 3596079.847 3291188.621 8973870.708 8906010.294 2584732.168 2510633.298 948792.721 719578.9998 3626255.144 2913308.308 8114636.176 6581111.266 1669393.4 1616472.511 4103260.66 3083387.573 15696020.86 13899431.68 1262307.502 1067146.994 15359923.56 13167473.77 5727272.567 4105591.724 3620407.874 2727893.583 49255199.4 43998648.87 130664917.8 120811872.3 91912889.39 75438145.79 293429505.4 259167927.7 295204.1084 752999.7006 740370.4647 719567.8311 682634.9274 22319358.18 22418479.14 21848795.48 21307521.34 21704758.12
triacetic acid 84723440.28 72329593.69 87409504.06 72074589.38 82427472.53 69387549.24 72949969.74 63680515.4 56841476.06 55886645.82 88185775.72 81128222.68 88624254.86 69558947.8 83986977.49 71814004.94 74626711.82 72436069.21 65521165.17 64391642.09 66350562.12 49118375.71 57838441.62 59227137.53 95075541.13 93247906.2 73872827.8 69656051.63 81295303.35 67321850.19 167303710.2 154506196.4 221805137.1 222830874.8 279852574 238839193.1 206127566.3 186621338.6 144621067.7 127292385.5 74143.51771 63281.91693 259961.9077 879817.6472 1123326.3 50814057.47 51470296.96 47808451.96 47067311.73 45936667.09
Aminohippuric acid 108558637.7 101849973.1 108431668.4 106890510.1 155581272.7 133176785.7 81689464.64 77671290.23 82038731.94 84828907.32 80833870.81 79863760.06 111630613.4 100633436.5 96990590.23 88952179 90761653.52 88491948.5 85321805.6 82551344.98 92984949.8 81951977.16 65398887.48 68132423.39 159098915.1 150861765 89686189.83 82968703.73 106497176.2 97829618.58 194956684.7 181364730.8 246360840.1 231891627.2 203803668.9 175608770.6 264921444.6 229223017.6 178336590.6 152780639.3 275934.2318 275609.1551 232801.4924 253828.0887 298469.1732 80655710.68 79859646.31 77681668.16 78261740 79077526.64
2-Furoylglycine 84442586.94 84297433.58 101142511.4 85963474.58 101091038.2 77610601.52 85308989.53 76826834.52 51393987.64 55720984.56 85247182.12 83792472.05 95273142.59 82044897.2 76318801.46 68469479.62 85948336.95 80597249.16 82381001.07 77528464.39 105032030.6 76248165.64 69204477.64 71925542.74 122175042.4 118244255.3 90904815.33 62993322.71 95957468.58 77345397.19 275165605.3 313488287.3 244290874.4 217938327.7 220191819.4 186364711.7 142597413.1 239536015.8 136822152.6 137487930.9 78906.93045 263004.282 70350.99321 62067.96906 231583.7195 54201555.43 56974752.54 69545609.5 61931521.23 67661640.78
Hydroxymethoxyphenylcarboxylic acid-O-sulphate 7164764.843 76286435.75 51957231.35 47208254.36 67374409.69 47647237.98 78668487.37 69875004.72 66362966.45 51887594.64 148872018.4 97119252.14 43722989.92 52833578.26 67093448.1 51716604.42 58599695.3 56089301.39 48676385.23 48062875.86 79065296.36 60242475.38 71055528.55 47127296.01 99021583.49 54127139.65 51898211.2 54818473.85 59289743.95 46137044.54 189933671.5 242583749.1 236737002.7 260536059.6 150128655.4 152272426.1 246384857.2 153412813.8 257065596.2 220611065.4 75754.7271 75242.62691 76231.59481 76424.6822 76754.07821 56862758.08 63349504.78 55868900.19 43900826.45 42006288.37
Salicyluric acid 15734304.34 14065482.37 8553349.864 8273789.539 19761706.12 17658357.13 9095093.273 7845616.394 7535589.16 7857889.003 11887778.26 11344534.12 8955508.167 7874233.501 14484975.63 12351164.16 15183559.55 14555548.86 15635951.77 15724120.31 10586626.35 8505896.715 8193296.962 8464929.005 25645391.22 25141124.91 20871499.11 20522880.02 19475219.8 16242663.18 31190984.84 30239238.02 270042003.6 266303552.8 125515319.9 100243981.3 214020397.1 185959072.4 94797053.51 93026539.38 67511.01398 66293.05189 63699.68912 59299.6449 75682.25569 10478165.81 10909254.2 10967984.51 10251230.16 10046407.85
(E)-Aconitic Acid 223131567.8 242905334.1 128443024.1 131415758.8 85416122.29 82417670.32 40676353.39 34618960.85 139139752.6 139643823.6 55011453.97 50051544.94 70216424.64 59327590.32 231064140.2 158293987.1 65099687.72 63512753.6 92692257.51 99472093.2 76664078.98 77551330.75 138882985.4 135015576 62458269.52 60004170.95 80270300.35 77846433.57 112243921.5 117186265.7 85561218.6 80443233.6 54049018.44 60921326.07 76152087.63 56967044.45 38043005.89 61929962.54 211543264.8 204261960.5 29352.19331 35984.57302 33155.97652 158699.8756 117435.6281 21201923.95 44341117.78 41906200.75 47628902.9 40195576.61
3-Methylcrotonylglycine 79100590.29 67098709 79858084.89 70506200.73 55640437.29 48925906.12 48436789.04 43818667.78 35702130.13 35619757.96 37124245.53 35610189.5 45129217.53 37985279.7 43077478.43 37294885.24 64810556.09 62598308.47 69503250.58 68701993.45 48101702.56 42070059.61 48266115.23 48462776.7 64032442.83 60106672.39 77912472.68 71031274.06 81629909.94 72489629.14 170409202.4 161094111.9 148901439.1 142053818.8 152023176.2 128667055.6 254912258.4 219380342.3 105966382.4 96154814.52 42114.723 41654.90355 168354.9012 254470.7291 43862.10695 44185716.72 45093169.47 45793197.31 44714309.33 43977219.16
(+/-)-2-Hydroxyglutaric acid 125899637.4 101236622.7 54693332.97 51815945.51 45153023.8 37424966.49 107062004.7 103593325.4 38906848.58 32060288.05 36741375.05 21899840.77 37579604.95 26696204.28 107621054.4 89757403.56 67827929.2 71357867.27 36362236.64 40090580.84 26023710.9 25280764.73 49115202.59 45490215.9 54845519.96 52322759.05 116102315.5 80467201.54 79381294.74 61560681.86 52262416.16 51409282.4 181234233.2 156986503.9 110221563.2 121396116 228247326.4 232439819 136749191.8 118781060.2 225207.6759 404228.7353 259086.1075 367911.6187 689875.7648 63879503.94 62684256.72 55905194.55 60877082.14 57326066.25
Vitamin C 1590650.614 109614574.7 8050000.951 5960287.889 42684808.15 36962713.45 114309203.3 9599602.839 6838144.492 7710327.999 40106561.25 1474731.234 5850016.13 23772866.06 14198220.63 13273565.15 33357266.86 6544098.633 34223123.96 7887693.773 265988193.8 244641075.5 12688409.75 13226279.63 6222640.391 21733164.92 3100504.296 2046139.445 1643174.103 16877413.46 137383459.8 131642329.8 22888202.29 75184840.75 15000788.81 12888675.85 5296885.306 7903697.106 5650083.386 5582014.924 186022.6387 392889.0014 78870.59382 125146.9714 588469.1971 17373015.39 17051549.71 15669383.43 2425017.83 16163246.21
D-Xylonic acid 142856161 243279338.8 62841689.42 140982285.4 60850856 124065192.6 76339809 135944819.1 62120923.23 163762843.2 96101529.39 281964371.1 101824883.4 171225986.5 89913247.57 225922613.2 51044914.11 178426205.6 65989798.1 139029023.9 99492894.58 276540463.7 103757122.4 404366847.9 60320523.12 190610681.4 62556452.41 160515547.9 71899256.34 122439502.9 73585906.51 216231940.5 67529010.47 134700375.3 49097105.76 104503703.5 30926733.33 107779116.4 29008497.09 86480787.66 164297778.1 146433718.3 146111338.8 150364237.1 128648255.1 132644260.2 160076340.5 183821336.9 168201716.1 155616262
DL-Glutamic acid 149311831.7 144458333.6 220597940.7 171265827.5 164383328.9 162404884.6 83980108.14 78688507.54 106231082.7 107771408 90773540.99 85811515.37 163115982.7 165545652.7 54866637.65 61357270.85 170718230.8 162924324.6 137919431.5 162161947.9 64751484.53 64989731.56 91894779.74 100609033.6 233949644.2 230324375.5 185276998.1 119919106.2 117863456.9 154056307.2 106404291.3 113799766.4 187145039.8 167749381.7 198060510.4 212549699.9 182923514.5 230898741.5 174316803.7 187082074.9 391227.1126 160240.7682 231312.877 421798.2989 548706.4266 130976373.6 150814633.6 164752349.3 96972274.19 127097421.8
Diacetyl 68831408.95 54308244.17 60888156.18 47817192.01 50380230.27 41357912.28 31857086.29 28664892.09 42614939.84 36459735.53 21956802.64 15412269.88 42554470.83 27227158.91 35350306.12 38718789.98 63159293.86 75776029.51 48574125.01 50886424.55 19454800.07 13891469.33 28853611.53 32005584.33 55557268.76 50224242.57 97965726.55 85287226.94 64899819.8 57835483.46 86419860.41 85140387.75 153269403.7 185291999.9 222449211.3 181304463.8 217528948.9 249475132.6 159069816.1 156181717.5 121364.4586 221771.5641 149861.1992 207762.26 44983.88386 55193268.22 53576561.83 41972648.65 57196253.6 45738268.51
(15Z)-9,12,13-Trihydroxy-15-octadecenoic acid 86313397 66549953.51 94361258.3 84465659.22 42484318.48 35878368.81 156567320.4 138242103.7 63089091.05 61379864.7 183661516.9 159825206.2 37422918.71 28285055.81 141996199.6 127674985.9 68079477.55 64463544.26 80875893.56 75240091.06 56911591.74 44727889.14 57179704.39 56521521.56 13663516.51 13254241.37 133223514.8 127616120.7 74623804.3 63347793.44 19450167.36 17830913.39 34805369.51 32066537.54 234439712.5 212587974.3 109588342.2 95908483.57 94858905.57 89581668.77 498145.4074 509844.0598 633760.0237 534286.6843 499131.0549 39636418.36 39511426.43 38303372.22 38606738.8 38527984.81
Monomethyl phthalate 68049079.6 54457939.12 33307748.5 25197589.37 40980767.16 32298748.55 56668210.25 49395992.92 52895084.59 55979700.12 28813851.74 28225265.8 27102391.6 20999184.77 51014151.29 44212115.9 80412566.2 79309696.78 25100932.97 22933716.06 31743725.99 18359090.7 39775219.64 38473166.44 27215706 32526098.03 60282581.36 60261803.8 28443580.37 21641319.38 75387407.26 79032881.81 103566937.4 107562459.9 234391233.5 236749601.4 110079946 85634512.84 167529842.6 169567905.2 68158.51115 199279.5251 66422.12277 70093.24038 74042.89698 31848950.9 30055722.59 36068730.66 28040627.2 39102479.72
Orotic acid 96596715.66 99754627.49 82211194.61 82878277.21 80355905.54 76507495.37 77154549.58 79585225.73 64026220.93 62905048.43 88236773 93952777.66 71914210.06 70605831.67 78670474.46 75913095.44 81747913.74 90236287.02 70664436.16 67029706.75 84364452.79 83698093.17 72616061.91 67073839.08 95624571.14 85670002.61 102106219.6 89822334.37 79128713.49 75271814.92 237643454.5 228595539.3 187854218.8 175942298.3 164461944.2 180438620 164687556.2 166254420.9 165932908.6 155121862 600348.7974 216902.1417 464962.2144 319840.4042 336102.5764 73960465.95 75830905.8 79914968.59 77864443.96 76461413.55
validone 21753724.79 20625967.88 22773592.55 19909154.98 19303175.67 22628581.28 62508378.42 57309712.41 48629064.27 49716685.85 73377363.61 68437860.08 43105286.58 41875160.62 87109193.21 74126464.18 17377885.96 16379513.13 20753269.35 19768969.71 30875273.52 22952268.17 35327629.37 34184793.52 33372208.22 33590820.9 21087661.76 20785281.8 22218094.62 17118132.36 91785400.73 82513366.25 112729784.5 110500821.6 96771343.3 94457563.98 218837538.1 181888130.4 103377424 95956902.64 507527.3635 187146.0504 534828.1179 43973.50358 118840.9582 19696750.56 19577582.35 19365717.49 19340594.17 19591875.75
6-Hydroxycaproic acid 30967652.41 45168946.97 31645847.21 29584225.29 35780804.34 30039153.76 61849260.5 55155289.58 39742384.21 37637973.04 33286845.46 35939933.51 20897799.54 19839242.14 103371198.8 74309134.91 27904165.43 25531873.27 38292182.56 37853850.36 64117603.81 53222550.55 42410945.87 46116214.02 23983359.77 31231381.04 56948154.36 42202795.63 34390228.82 42730446.65 185846891.4 172070478.2 87674116.32 106964711.9 72754558.09 71542667.93 127587944.5 102582721 249888569.9 237351827.4 702690.193 1077854.103 832072.4941 1009378.661 870112.2989 38453808.11 39559985.58 32953837.75 31879138.99 33388308.92
6-Deoxy-D-arabino-hexos-2-ulose 18365543.27 22089841.01 16011780.83 29994374.56 69404744.67 39642280.45 82100609.4 73303044.5 57185190.4 3314055.087 3557388.927 17967331.66 52886992.13 2472632.523 171403937.5 20777732.92 30262747.95 29266533.5 27956189.02 446042.3989 126056516.7 2396876.998 82000473.4 107114906.5 30053157.09 49748387.83 20497111.6 17783517.1 13169290.29 19529172.22 209900266.7 228422657.8 47068001.86 9806557.376 2317974.832 6791734.346 44427719.02 48972204.28 124484824.9 113681938.1 457504.8748 2313240.502 1305964.234 1951075.541 2149800.112 54456363.05 44805264.76 43783231.47 42162452.54 62868654.01
Capryloylglycine 58689970.12 46776173.7 29434683.91 26236685.52 38117936.17 31835509.83 26349067.45 23057295.07 25191434.97 25594614.15 19306460.72 17618439.25 39877464.79 32089968.68 26469315.68 23415525.1 42534579.14 45189627.77 23426173.5 22768348.61 26082971.01 21428990.11 31711071.21 31870652.25 45499349.04 45353628.9 55086957.47 52101995.54 33558865.74 27141679.79 60087847.6 51394671.57 117086434.8 113143049.1 214492099.8 185813180.4 102837647 88654392.61 112421725.9 108356279.4 103315.8103 167458.3209 103084.3078 146528.0876 109989.8282 22786724.23 23525798.66 22648305.78 22913682.76 21216731.96
1-nonanoic acid 50431865.34 36365028.25 184778358.5 160264927.6 160632975.1 134207158.9 202043991.6 181462003.4 53475351.51 52788134.17 95334491.84 89897362.34 162933697.3 127709261 37352398.91 34762237.45 41615398.59 37411164.27 156720256.6 158095140.1 144391861.3 116042808.4 48949802.21 48456476.72 68183462.47 66825762.26 112341548.4 104411311.5 176447395.5 147466815 56098827.13 52995769.41 30922707.62 30254405.35 95633883.61 87747073.03 165560825.2 143557610.4 25817821.44 25983399.26 63278.68302 1494480.531 62075.20785 1532982.408 1346642.584 89911817.5 91310933.36 92682590.03 90353719.69 89894502.67
dl-3-Indolelactic acid 53711676.03 46166548.02 49354678.34 44641461.94 63710668.72 54912568.8 43167604.89 40410186.16 31853139.55 31062841.04 38803235.01 35380890.17 83639897.93 71406700.4 42908083.14 39280968.68 57072307.31 53884998.21 47472594.56 46845342.26 56065116.6 48171234.43 36006486.99 35614852.48 75044351.19 72465475.64 53274993.14 52103792.52 52452212.93 44791195.74 167676677.1 150376103.8 196020128.8 190228769.6 207136982.8 188156784.7 187357070.3 166979654.9 162303391.9 154352949.5 149082.6421 219875.2994 194480.9377 180121.2836 208429.8653 42079511.54 41777295.6 40305051.61 39292251.95 41264332.75
N6-threonylcarbamoyladenosine 85007792.01 74149757.14 66928457 62427774.65 86400803.54 74768377.08 60747481.25 58854775.65 53324954.56 52281293.85 73126225.45 74623422.52 80690864.1 72576134.99 74014120.89 65899385.26 63309342.3 60270049.82 59368672.81 59480450.01 64263998.52 56339835.94 58961507.05 58935456.09 83868901.38 77574473.91 82371712.33 74468208.01 76475581.36 66286147.58 147222298.9 142143835.1 195395788.3 176087253.5 196290159.2 180474322 174381462.6 160365425.1 169822693.6 163940730.6 129927.305 131996.0824 133944.207 123913.8997 119639.5104 58584474.27 58246522.53 58133642.1 56175133.74 58724874.2
Methyl O-sulfo-L-tyrosinate 74805210.87 67352017.89 124693253.3 109464084.7 61667628.98 52227424.3 60039614.19 55815958.23 37885051.63 36995480.59 64770756.53 62323356.41 63876164.72 48198340.44 38756359.33 30170740.3 69466134.54 65909350.77 74482824.08 76564161.39 64556409.71 52615706.72 30256456.4 29944512.81 69377278.59 71730702.81 63873312.46 61832689.94 166618570 140405290.3 155160710.5 148655625.9 179122378.3 165744135.5 7375769.029 195329133.9 4589032.354 34923738.85 4233574.48 4108143.342 97282.69737 105843.1279 97822.3219 98562.34561 107296.3912 63912670.58 63754623.08 64321097.63 64548593.24 64621234.14
N-[(3E)-3-Heptenoyl]glycine 66229579.88 54494215.03 33471461.04 30232767.57 46260543.48 39675024.33 25692439.37 24145967.22 17060384.52 17145871.3 38384530.27 33635200.74 36298985.72 30276804.93 28725090.9 25386124.57 38842574.89 36480076.82 26293254.97 26415434.39 28163630.09 25360357.16 23679589.26 24701376.77 52865606.46 53261814.58 65568280.42 61300713.09 40738227.24 33594780.85 134296775.1 122055947.1 154974047.5 149868592.5 193373683.7 170122566.2 125773853.7 113112659.8 108573232.8 106683856.9 78390.33314 183218.9971 118038.7226 161490.5068 230709.0639 31699934.71 31947731.6 33446629.29 31082506.58 32953565
beta-Leucine 99085505.1 67902057.88 91730982.55 57182034.81 71030226.2 45192204.22 49096118.06 51040160.85 71610223.85 69064831.45 51317763.04 33881310.02 87579918.29 46310067.11 52558354.31 45785629.53 70410336.73 70792724.23 60644485.18 52774301.26 53706560.93 33025803.67 60792690.2 72420115.2 16901340.51 23385581.61 127239422 107835954.5 62608934.96 44546618.34 47383395.95 60082742.1 115036485.1 106693150 163950659.7 143679402.2 194227458.8 168400934.1 198389103.4 187799300.6 117766.4583 886228.9732 143103.6652 131105.2503 645995.9285 77631122.71 83557832.52 74964708.87 72992748.52 63718232.92
3-Hydroxymandelic acid 78879582.52 74099653.27 60944051.64 56767810.58 51421846.35 83418444.09 54511573.83 53661004.92 51978511.53 42732954.01 53614083.66 53205231.65 58259326.32 70860872.91 75468924.25 52697983.45 70471713.93 66974635.37 56135277.74 63677291.55 46822399.29 75369023.78 44661217.39 44785167.21 87021418.56 66157973.13 71912374.27 77187983.73 65440968.67 65052122.12 125172990.8 145326794 66867125.35 135665223.6 86666851.44 193623447.8 44793470.38 132794440.1 102003461.8 156434356.9 62534.77694 277743.715 60680.62785 178556.7989 236596.0931 53938529.66 51852591.21 40949603.16 55991433.47 45403749.37
NP-018661 105748239.6 83020771.65 117689633.5 94798527.85 80911012.96 66777762.35 140271142.3 133287210.2 72754470.92 77470970.48 189806159.9 185075711.5 59822167.74 50951890.97 150960437.1 133621811.5 93682320.22 92967129.06 81545701.8 79192354.35 50997926.56 42879173.84 41008388.57 42368915.38 53880676.37 47054848.64 175854951.7 164662390.1 103667980.8 83928188.68 54507930.89 53068613.71 61462803.43 53455750.95 129387358.7 106715330.2 71319252.73 54287714.37 57534970.79 77391310.3 1111488.576 1069111.881 1100516.345 1188440.439 1085675.66 54912387.65 55200935.19 59548381.94 50587160.52 58963216.29
Aminolevulinic acid 40425595.21 8369575.131 33289591.99 18505345.12 54156645.94 15051967.99 16696492.36 14105710.07 22065537.47 14913735.8 9892337.928 10291467.46 38811213.97 10284748.79 15191376.98 11835644.77 43279123.91 24288617.84 32797927.62 22305901.19 8555793.841 3204349.047 12316428.69 10983817.83 52676191.67 48748417.94 11856309.01 50855917.95 25236590.51 24929062.33 24322388.59 21221802.62 111009454.7 102548302.3 193593745.4 98161995.97 126012441.3 80906489.54 110703582.2 49190842.89 420354.8921 2008299.77 670437.1 1014822.604 348514.5217 29355710.72 29954412.08 14938484.79 32982711.69 16508328.44
N-Phenylacetylglutamic acid 40284622.27 32159600.93 35174937.59 29769326.91 23584181.13 19377210.38 39262170.23 35451229.36 16192990.4 16580459.04 52295728.53 46699463.4 16044197.39 11816154.91 41689032.94 34799592.55 22975462.84 20713911.36 31557026.71 30696490.36 31791852.29 24537501.52 19959722.75 18998422.68 28501206.67 28214090.51 36664254.68 34558849.88 42173963.87 34763235.17 150015738.7 141494139.1 179911563.9 172169630.2 116982091.9 108931763.9 162588649 149251669.2 151448275.6 146840876.9 42369.81948 42945.927 40065.42124 60718.78045 74455.30453 27025301.59 26512838.45 27330977 27582299.47 28446862.72
1-(3,5-Dihydroxyphenyl)-12-hydroxy-2-tridecanyl acetate 6919605.236 5628158.811 1992262.557 1857499.951 33053987.91 28726386.45 62726288.93 57847073.1 12119904.82 11966341.4 169989757.1 155347929.9 59970570.86 47578387.09 34968610.93 30302784.59 5526242.694 4965819.301 1673950.501 1554543.925 53226842.08 45402029.34 11467172.94 11739892.69 114451742.3 120183873.3 13934810.98 13015646.49 2366198.755 2073075.499 76195873.42 75708415.95 65548692.65 64299712.87 7726205.987 7704162.822 18139894.62 16468820.29 21632662.68 21367503.52 148278.653 139651.4582 156087.4907 145937.7342 140168.4722 18254413.98 18245605.88 18077258.92 17534733.68 18093722.23
Phenylpyruvic acid 34568819.8 30487255.72 31899959.97 31425147.3 26134062.18 25161222.83 34785727.24 23161289.91 27171581.82 17983441.44 28991759.17 27138200.25 24851943.55 1783480.777 36928647.38 7542033.503 25543049.59 26967982.94 22486874.03 21082642.12 19277462.52 1873134.353 16891724.45 23159939.31 29612287.18 35637582.89 39275545.38 30792009.9 35482479.52 26070050.92 63068621.04 55195123.28 81468234.39 53975959.02 164782148.7 140166629.9 67482603.8 76252713.21 102535335.5 98574096.97 360646.1976 384734.01 377445.7981 404523.9628 379089.2957 15699296.57 17763385.16 18280139.76 19217589.48 21335425.39
Homovanillic acid 63569754.02 52562037.52 68467648.51 59941730.02 59027705.47 53303240.77 45271311.37 44053127.23 46224700.96 44735603.28 46806507.46 50205510.22 52045861.87 47872312.4 53158581.86 50457694.47 87350654.41 84205944.41 58016245.5 56440328.1 45822869.16 42879079.04 45253809.96 45698742.34 67255625.77 69768252.1 63921977.55 61361341.99 66592693.27 57953174.79 98899487.76 95178826.79 144236226.6 141530110 159031864.4 151948465.9 169069301.4 138886085.4 130782350.9 123654078.9 320959.5299 425310.7286 325753.1288 367975.3434 283876.349 46162675.14 47206336.25 49184390.37 47561260.43 46948743.66
Adipic acid 5101465.114 4732599.475 5762570.986 4597018.707 3555236.984 3731638.368 27572714.9 23087273.6 16225410.22 14772741.17 20312858.73 17887073.88 2385030.69 2078956.116 39168071.61 33692296.07 3161767.413 3448386.664 3470897.27 3330805.8 37174059.27 31709146.78 23213437.85 23908853.1 6846456.839 8210897.636 7672299.515 6510223.618 7188514.37 5302700.503 173156063.8 161973290.5 55216647.16 65814268.2 39551829.39 28983809.73 37235372.62 34228268.24 136761614.5 134101246.1 724050.199 1617178.937 802542.0507 43618.06655 34887.43833 14356872.23 12885128.15 13347614.56 16034885.59 16625127.3
3-Butene-1,2,3-tricarboxylic acid 8818910.767 21136218.23 8785074.116 18712747.67 10315671.47 25773723.56 47242853.85 40155048.43 35303314.13 27464431.12 61564450.16 64791518.16 33097801.11 55187307.17 64081599.07 45019041.67 30122353.59 23525955.71 10830174.83 21706759.8 38306116.47 27048856.34 31487425.88 31576706.6 34691249.02 3718757.815 11872104.22 4700574.21 12682593.18 10723125.72 72285952.66 120307553.6 82592965.84 105272273.4 160101936.1 109077499 79122434.13 78812852.08 145652188.7 84085828.8 539117.5663 681153.0152 521155.937 683024.0971 688588.8322 28136081.96 29176081.52 29709898.73 30209869.37 27560302.82
2-Furoic acid 90522422.7 68939310.86 52670527.13 60412066.24 44738370.57 42086327.2 22876434.06 20080875.05 40304272.9 43833875.19 33762755.33 29369040.9 40156740.14 34692532.19 27843379.17 24160958.24 83400472.57 70379764.91 41919148.41 43236228.64 27665462.18 36641337.26 35341025.67 34977654.76 22573148.6 23275800.86 156551675.7 154545445.2 81261470.81 92126007.39 39748015.65 35891450.53 29906229.76 26300431.17 67380539.7 69770129.37 49756486.72 40950782.37 132275064.8 6123369.504 29941.7334 33775.43167 31325.5404 32523.92062 216171.321 50235243.84 46149634.75 49565838.16 55130284.53 57257685.26
1705476 33350383.15 41294848.71 35247323.1 30405857.99 35559774.54 23030934.35 43271234.73 44125779.27 31070986.51 31476648.97 25167501.8 23344018.34 40600122.29 28439307.39 33224218.38 33563220.25 44834224.23 43203915.31 39802086.08 40696242.24 30625517.89 29725874.02 32327739.52 31735491.37 41302771.97 43830083.5 40982023.12 38828943.39 36725818.43 39287753.42 147775213.9 143205918.5 8705905.889 93719009.97 154366009 142538456.8 11771651.44 156254607 146622052.4 138172604 598249.8266 1694147.92 2293379.791 1163554.553 1009920.296 34092333.82 38803042.37 36201987.43 32783092.66 27355766.44
D-Glucono-delta-lactone 81965773.19 83334103.49 66838220.82 41861392.76 95152147.77 69413182.77 102282091.7 73474052.02 64365188.8 64957008.32 85216539.53 81154741.82 84469628.32 94491775.23 85792868.11 87171862.18 46419347.03 47358584.71 59621060.68 49766116.99 115655006.7 80290001.47 79373456.96 60696251.71 84913917.23 93512595.59 72661729.09 62575937.66 63439394.01 46093543.16 147678235.2 163130869.9 129294024.7 125289766.5 77541392.1 76072291.77 103592401.4 109572423.6 112893403.9 137605824.7 168797.5749 333858.237 1444233.694 515667.0353 259327.0977 97450415.12 80277701.94 59468688.28 58638570.97 91492204.99
4-Methylphenol 30677045.55 24584344.59 1760671.169 4455614.261 3107288.968 31500915.86 1908322.673 3464386.933 19126283.88 2397661.823 25387633.36 24536433.86 21323788.36 17670321.72 52205752.48 47299834.97 1127995.662 995074.1026 8197400.237 3674730.382 36477459.09 28660318.81 20851369.29 20699249.76 1205206.184 2288644.714 4236345.388 2101412.424 1407241.827 1730975.182 25072920.74 141915684.5 6373840.837 8032100.116 5893269.459 5374439.235 7028596.922 10230429 2881815.722 26439804.96 118818.7841 114966.1321 114912.6171 105493.6782 123537.7705 59724319.85 3109709.549 59993048.14 54906003.07 61586039.5
2-Deoxypentose 36094475.47 41725079.26 38318314.27 36093770.35 39540805.54 38133847.51 32832222.16 32329265.84 48102792.88 28783339.75 34766085.17 31335560.57 35940286.94 35845941.48 38979737.26 27483744.5 46215609.45 40429904.57 29724085.97 35778431.96 24524980.25 39574852.65 35505558.4 30061950.47 43075450.28 40369759.98 42254513.69 38844522.24 38006627.95 37269570.13 147488099.6 98913413.77 82988706.83 138580850.2 89582631.03 141235441.5 127020891.2 134313057.8 105025819.6 121555099.4 419552.8228 1137080.385 469036.6307 69675.65328 777595.8012 28177644.47 26083482.18 25823580.38 32439237.71 30768316.19
N-6,7-Octadienoylglycine 44681677.11 35479519.87 19409171.13 17545138.1 25427271.35 22167035.7 14033096.05 13437046 15726217.93 15575721.61 32989563.58 30553246.21 19391072.28 16611754.77 28410635.65 24963877.43 31192720.82 29459653.06 15608732.03 15752683.06 14716864.7 11830953.16 15519013.24 15920747.45 32162481.2 31282410.25 34981963.51 33568727.68 24746447.04 20328280.85 93706586.47 91121047.26 99167985.19 92218095.6 145898970.1 130764409.9 71130419.79 65828151.94 113787466.3 109235815.7 119472.1446 111249.3353 117523.3571 119321.3262 112925.8571 20105132.19 19945403.3 20255221.29 20089151.13 20573515.48
N-Acetyldemethylphosphinothricin tripeptide 45121974.72 61866038.43 35012767.59 29747088.17 38863892.87 34506295.45 36547473.85 36457410.57 30846993.03 30465499.14 44337903.26 36976933.76 42367524.46 35815241.6 47045611.54 47653574.28 31417169.09 30798331.11 32218405.65 29696869.05 35091945.84 37477463.09 37591240.23 31467745.52 33383057.78 37510781.48 34263743.65 41329095.36 31807674.21 51822311.62 73937982.73 79743833.01 147014346.4 108429121.2 104450214.4 92646875.12 86467778.86 73148004.79 110108179.2 117141041.3 147758.2864 178822.7581 169611.7507 182178.0625 138973.5181 40721842.52 40811992.5 37112752.05 44531315.7 36933639.13
7-ketodeoxycholic acid 18614818.63 14744424.6 3181289.744 3201812.869 1354665.532 1325919.956 2905521.167 2562906.12 9437515.383 9616703.942 1458846.472 1484086.318 521254.9211 380061.3242 6202840.262 5505231.817 12326024.39 11202199.33 1161805.51 1154025.448 5907263.972 4147045.018 16175222.81 16420927.24 3804028.43 3659920.555 9425195.733 8756380.623 6020265.646 4752663.804 4888712.208 4463496.83 40493022.32 36967856.1 60631734.64 55515518.8 81558428.99 70544156.61 138962132.1 120257909.3 302003.2327 241472.5936 322201.3355 271777.2703 253551.3184 10413244.2 10505300.4 10482799.17 10706133.01 10303129.91
4-Ethyl-2-hydroxy-6-methoxyphenyl hydrogen sulfate 43403253.64 35111572.49 35294001.37 30012179.99 44840895.8 37327025.32 28763775.46 24293336.8 19162179.31 18710402.19 31192523.04 29509749.47 36836173.06 27793754.82 32766634.65 28171755.71 37099761.95 37199458.98 29465591.91 28805321.56 25388407.62 19973061.34 21676917.65 23770630.76 72003269.3 68589191.78 46142006.67 42090654.81 38021877.56 33122379.38 39096678.75 38694398.74 141048176.9 134251899.6 62958666.96 52005592.04 66227803.41 40344773.03 36669767.47 36018630.89 46666.68853 46445.321 46741.31145 46935.79608 46522.75208 16355446.99 16917444.75 17880597.24 16586380.93 16753430.18
L-gamma-Glutamyl-L-leucine 18448779.79 15104424.88 22014037.49 20658108.6 7380125.157 5916963.451 3598225.501 3509446.143 17423964.34 18140316.14 14562171.81 14158360.42 20710348.58 17951026.91 6298090.083 7112510.737 19299000.1 18399106.89 15831085.6 15036184.49 9419626.783 7728241.274 21894897.46 22659278.23 5545112.608 5947881.058 27836169.71 26960304.97 15144061.39 13755155.6 55171477.03 53787756.2 28039900.19 31518217.86 59835967.69 136710223.5 40147259.3 40906077.08 20094067.78 21559855.37 81563.56822 51207.96516 42070.74316 41055.59597 46683.23363 16397819.14 16110938.55 16533787.22 16038855.72 17151306.87
Suberic acid 62052611.91 50348633.95 64312611.5 57350448.39 57249678.57 45748355.9 49911318.6 44745529.61 37555268.09 39494810.15 47524028.82 46938724.94 47430695.82 41979245.87 45966619.15 40532495.54 57132046.44 55781355.77 55066902.71 50591680.27 49564637.09 38235939.71 37543094.4 37468681.22 54424954.11 57627020.24 58057655.35 53491032.01 58934682.7 50170786.8 101621448.3 94841649.24 105916820 99540183.35 130695732.5 123738850.8 106645073.3 98861702.65 94699244.13 86753740.19 69867.23938 892259.6123 75178.91512 70304.08931 627055.8086 35728649.74 35458164.9 37442891.33 37173945.86 38170805.41
Methylmalonic acid 6306373.691 83559562.29 23037878.67 82509855.87 22447865.02 123773252.1 21213421.94 52080611.98 75615868.63 77929100.34 68406162.59 66123663.87 5373549.235 110000959.5 7983255.002 62227270.84 6318618.043 118242098.8 4265018.911 13206761.46 6753976.282 38573901.13 6639847.963 3546739.545 6464871.277 12276004.69 12270157.77 10501176.1 20145285.05 86488165.96 107756631.5 100437416.6 23831676.53 28016412.87 36580566.41 20584906.89 40291077.26 40859225.88 28092407.35 31697682.8 19406808.38 39981896.49 22689759.82 30205984.06 29510726.39 16883942.84 16950720.86 13645032.78 11966385.17 15364439.93
N-(Phenylacetyl)aspartic acid 24867413.75 19499649.47 16279129.72 14952058.1 25597351.5 21794894.34 10931569.85 11021348.21 12905642.47 11917557 10637500.44 10363557.26 25203234.32 21379287.96 28825349.29 25040251.84 18270998.12 16963805.62 17444334.74 16790151.29 9483819.767 7404219.613 18134834.16 17054988.31 30256008.23 34714238.18 27302689.33 23454283.18 20992928.87 18311536.34 34508018.58 32005782.38 76866283.19 73998198.98 126789275 108975484.1 97924001.86 76701859.74 93532654.63 90783319.12 38924.77679 36606.22945 54348.02915 38577.90639 57724.51068 16885432.94 17042404.9 18692393.11 17540069.1 18414451.69
Isovanillic acid 22408201.36 9009149.814 21005068.01 10869692.62 31802855.74 25360984.06 21573862.08 18927524.26 9090816.051 8900391.057 6216816.201 10348288.17 13455125.9 10084259.32 10241503.77 5582000.379 14829025.92 13878087.55 18154210.37 16016866.7 21955418.87 16395092.16 12731152.4 12835494.59 22986211.2 22431011.85 20657474.3 18986571.15 18163010.27 13261172.04 73528765.53 74858068.71 78412345.49 83805895.1 120412146.1 127147661.2 54089147.15 59871595.67 53065584.22 48080145.84 78600.09156 79123.89032 83451.62802 134055.4798 77678.69795 12558273.24 13124966.91 13109154.82 12646330.92 11976316.71
N-Acetyl-S-2-hydroxyethyl-L-cysteine 27362379.08 25547642.41 27691614.92 29138277.97 33501206.67 34424393.4 31412418.83 29898397.69 34293240.3 33404019.9 31514996.82 27641360.51 30492584.25 25482485.09 34582165.06 30585658.14 31673091.69 31580042.17 36808074.63 38496360.48 22016914.71 23257892.2 25991878.96 27169498.53 37161580.71 33237324.87 27160529.4 28033897.04 37674251.59 37544637.79 42258967.73 38970449.93 106660064.9 104984675.4 125827433.3 103051978.3 112739190.3 108968176.6 91528088.34 92808147.32 30143.60436 29274.83618 238562.4957 353069.9877 357467.9693 27758163.96 28190610.33 28649393.47 29811222.47 27813775.25
N-Acetyl-L-cysteine 38217368.17 31228164.88 40154988.91 36102805.98 53522004.81 49432950.47 15287088.92 12969833.36 11408176.57 10844444.28 12671934.44 11474450.45 30868888.98 24114311.12 13210457.95 11830147.77 26642446.27 24306140.2 29937266.45 30156163.37 24981680.84 19533738.42 17059016 15573748.23 60331269.23 57698005.72 35099162.89 34299988.3 56168109.27 45670707.44 83151603.45 77648306.01 103082844.7 105938560.1 86255188.7 76613933.78 125774803.9 114917073.6 63259989.06 61329515.09 40404.08886 44885.07415 41479.28232 40138.53707 40199.40817 23048895.93 23366817.7 24257315.08 23404877.15 23621921.94
10-HDA 82158436.72 72169513.42 38986696.26 34852861.37 64044462.25 57178877.52 30015992.63 25848254.94 35025914.04 38859779.16 32349614.55 32680491.36 88078772.32 75374396.69 56146087.05 56656524.02 42273550.23 37973406.26 26486471.83 31873879.72 38986954.36 36122993.39 40522004.25 39421675.83 67671111.33 67773859.97 60751048.05 63168732.87 48513863.81 42971728.38 47085625.56 39519222.04 126843541.4 88849444.54 119499984.3 114635453.6 96277944.96 80214352.02 35538065.51 29402469.24 424815.362 640420.5517 497077.7433 650031.7049 659455.1275 31655986.69 32498615.44 33770017.74 32896523.98 32148689.37
9-Hydroxy-10-undecenoic acid 21768655.28 17413985.41 68340909.8 61093036.59 63749359.51 56471179.61 91286027.93 81619003.75 20293171.26 20011247.2 26905973.48 25204027.85 76761665.92 64564330.91 22560946.46 21757821.23 20276636.62 17478696.23 64969256.85 64221368.92 67043978.38 57079410.51 21117538.46 22431122.31 35685034.31 36803751.83 57091924.27 42702348.75 72496032.05 58891375.51 83948727.9 80828846.03 33984629.29 28761083.73 66114786.55 60916699.4 120210593.6 97340897.83 45447142.3 30432498.92 162966.9015 407101.2987 66483.26159 284766.1829 316877.235 24655827.98 24993695.68 25901606.42 25193102.14 25232014.16
octenedioic acid 52638722.16 41999086.53 29534306.08 27294184.81 45673577.14 47397718.32 31559102.64 25286953.3 28867959.85 30643872.45 27467677.47 30856965.04 68292185.77 57569221.32 34764260.52 35227973.53 32605529.75 31947779.25 18248882.49 15545780.33 26909109.47 26250275.77 41438967.28 42605853.72 51509877.92 49691116.4 34338645.37 36117374.65 23065330.1 16752291.34 12433010.62 19858477.61 83197385.64 87713594.79 112847595.6 100807716.4 44106001.57 40293885.11 50975280.79 47287314.29 1411639.45 2160332.69 1630790.832 1820945.261 1915349.165 23477123.35 23396794.28 22397055.72 27537384.8 23066903.54
3-[3-Methoxy-4-(sulfooxy)phenyl]propanoic acid 41906224.33 33875897.43 34303424.74 34079466.37 76103994.49 62323715.7 80734326.24 74294891.09 11770514.96 10494314.83 82171857.35 77524751.62 63096707.81 54034941.77 12737613.81 11951325.67 26367650.63 39723724.6 29755013.58 28797012.26 45071758.7 34884214.33 13591608.68 14612967.32 115528766.7 111513406.3 51641890.25 48888535.74 31864291.37 28278198.11 4078382.92 3581985.119 13167346.03 7406703.124 3945110.834 6702171.722 3352809.524 3844854.673 3466081.016 3320419.016 65573.75548 58360.06822 95331.55511 79605.12926 57944.3441 40014705.34 40927020.28 40479309.72 41349164.05 38654313.65
5-(1,2-Dihydroxy-2-propanyl)-2-methyl-1,3-cyclohexanediol 28690820.93 24329315.81 39230972.13 33469678.37 50639482.94 44812846.2 40885803.78 29317455.4 16551672.4 16991865.67 6343534.276 14787692.42 47853969.76 42618150.55 12962110.3 3660612.931 23584325.74 21968515.84 33756312.95 32662594.86 39667044.93 3772472.567 24693208.35 24502251.71 33630491.34 32614460.06 47729281.42 44397793.26 44725989.53 37442449.28 37461398.34 36821318.98 44038387.4 44415594.38 68627964.93 62345232.05 111372166.2 101115341 32431679.17 30009502.69 73747.54596 60242.72191 80241.28678 47265.30663 70542.23201 20032480.67 20734601.62 21164005.12 20990674.42 19788725.4
N-Acetyl-ala-ala-ala-methylester 35361358.14 27653230.09 27000724.03 32205944.34 38958309.77 25772989.84 22387883.18 19152825.06 14297856.11 15045015.43 26693691.67 26535620.55 33361776.95 30637316.86 25835497.68 23217189.96 24370146.9 24641057.81 22999055.02 20613765.89 21770295.73 14549426.18 18006201.92 19573826.96 26613787.82 16921409.31 32250473.78 23750746.79 24865278.8 19384993.87 55955770.25 54368354.85 55513208.75 94687819.4 57057134.52 109992946.1 45828279.43 64884052.36 84089280.19 80453054.52 148305.0434 109217.0151 140453.9177 128915.4774 110929.1723 16175485.68 14514831.3 18320583.01 16448861.15 22668134.48
8-Hydroxyoctanoic acid 60955719.23 50140325.24 58005407.65 50325152.96 38563150.14 31916788.75 56908699.27 52704022.57 44391187.98 43705597.95 88747399.27 85386531.34 26874244.13 23151715.97 96199884.66 85024284.38 71575250.36 67505554.44 58902745.21 58042783.87 22457884.13 19624546.56 17410686.82 17811667.88 14785805.57 15062818.89 113381096.7 109162663.6 68137726.78 56476827.53 16001954.45 15768386.05 19458029.65 20683357.74 68380844.71 63701592.87 44574085.87 39225854.11 32167198.11 34098820.6 540242.1594 975828.9762 659275.5974 702350.908 707814.4597 24457894.61 24595370.79 24286569.67 23734223.01 23995033.87
Cyclohexanecarboxylic acid 75078356.01 60161596.29 35601057.75 25734562.97 45771713.49 41244839.61 33322431.71 29280976.29 20766720.56 25997205.33 22674688.72 23571836.04 43767948.61 33665800.02 25530291.72 25999358.38 37064104.25 34485279.19 25378924.11 20701095.69 33187370.97 23742964.95 45980167.75 44265409.05 53573373.05 53591670.06 65200643.29 61517372.86 28326440.2 23500376.39 89059844.12 76617479.66 106339480.7 99193114.29 108651799.6 99170515.47 85568853.85 82856069.05 62758450.88 56019647.2 254790.8994 279576.6064 264324.6897 257544.6247 302348.9546 23457451.66 23477522.52 22936867.05 24747851.81 22985855.82
Naringenin 12276500.7 9117808.41 9663141.852 8168574.262 10231507.19 8067175.202 47105363.89 41365449.23 10661637.31 10777123.42 108261322.3 100313441.6 2064499.474 1627470.968 35518554.81 31238562.05 19680595.77 18081901.32 111022571.2 99324611.6 13908674.93 11741704.18 4105459.041 4034206.646 7910465.62 7655112.143 16007668.15 13957478.21 8847065.78 7146539.124 18938947.72 17464262.27 38025410.32 36310927.42 17368740.93 15373754.42 28781512.53 24245563.04 5731059.789 5400944.282 96885.64988 82238.23426 65606.33396 61360.32581 60196.97967 10879167.35 11078988.84 11391374.27 10915851.47 10991080.54
Tauropine 22411399.55 22712174.36 19800797.82 19933449.91 22291355.11 23007378.07 25467722.67 28526813.38 16133302.99 18635775.59 27161395.96 30914807.28 21010099.56 21357897.59 23643828.16 21167794.11 21727129.14 23165293.35 20406768.38 18838406.12 25054004.18 24338687.61 16782909.04 18408083.27 22619604.67 22920275.38 22300498.93 20268505.27 18927871.09 17256397.53 106443560.6 111102256.6 83265230.61 73987283.88 71937807.87 76309624.05 64367772.32 67835647.24 87205239.97 88872699.52 33785.67615 51547.92653 37577.62543 36987.02598 42180.88178 23332871.23 23846641.34 24803235.23 24305823.3 23793090.26
Isethionic acid 64459640.18 4208163.446 65554564.8 3511913.46 38862716.37 34985289.69 21177847.31 69367994.11 44480746.69 32082064.3 64961461.07 79622942.39 50788049.18 2458060.919 61533444.51 3508908.431 63579031.31 60967746.14 43121297.57 69849306.47 70354501.94 34449033.39 57462434.21 60313652.07 45837192.3 54371009.9 65473514.66 75222657.22 50414294.94 63800493.06 18616569.95 32342433.06 54112927.08 56582926.32 101332831.8 7719574.639 64541999.93 74271758.59 14601915.95 89708154.49 79294.39497 122255.5564 101016.6987 174006.4892 206692.4531 95024326.58 98114539.68 81639039.77 107949106.1 74924300.22
10-oxocapric acid 29943822.42 20512044.73 58832887.34 45075791.04 70644691.84 54880101.07 98902179.16 91677805.15 31652675.16 38508631.37 41105377.59 43744212.3 105217097.5 84356155.6 54701679.02 45329952.25 16093900.25 12432942.95 57991611.53 67037478.19 48015240.29 41590500.22 27814294.84 20550061.91 36527004.69 31345525.05 49148574.66 45918145.64 67660751.2 53009135.31 64017714.7 81249972.3 47421973.56 49514819.85 35426060.84 29228823.67 62123177.85 47664101.68 14862686.32 11699688.5 602885.9239 853806.7303 750101.3027 815405.4412 1039726.389 27585570.58 28843083.89 25692412.19 28451409.9 23266410.45
N-Phenylacetylglutamine 34918896.73 34694839.4 31463865.71 32174165.47 13394464.22 16397119.48 41041318.68 39566913.97 15542806.08 13934447.64 61344332.2 57492946.66 13452343.64 10704604.72 55506391.53 51174361.06 10739131.65 11237614.33 26527571.47 26015319.05 34255495.94 28383879.95 22372215.4 22100783.9 20621246.75 18088805.51 32129585.63 31353548.27 44354779.23 39809539.34 87832383.24 84769759.8 106299712.1 94293150.05 77001847.69 63417865.91 100552586 92404966.3 90793906.66 87724562.71 39171.46593 36077.18718 51051.88514 35632.0712 35017.87981 36504139.46 36381323.39 36562449.91 37544009.67 36821133.62
N-Acetyl-DL-glutamic acid 41899491.79 40270849 31655430.7 28978103.97 30681314.16 32764660.55 19707843.47 17831606.36 19656363.81 17806321.43 14490632.51 12432673.93 22455883.23 20109582.84 17319910.03 17321669.36 42289135.83 45160977.69 28248037.8 21617212.27 15229743.09 15679778.61 22628609.29 22125659.18 32281421.86 36062603.69 49013337.92 50019374.82 37611315.77 37896522.44 46111330.29 39529458.07 51277336.06 62685858.18 52401559.3 70870426.34 100586493.5 95481701.57 46844250.59 50735675.34 103153.3653 205748.2562 163678.2931 240070.0273 66068.95513 21498970.39 21366918.56 21585408.04 23275507.72 21969286.64
7-Mercaptoheptanoylthreonine 9648281.472 7795061.787 7397985.247 6007352.782 6658137.233 5561405.726 6772952.193 6345901.946 3504543.191 3329922.004 5744259.141 7930091.11 5703877.806 4608587.547 34747575.59 23480550.08 5588572.477 5401124.187 6193530.332 5806901.154 9172031.202 9012518.899 9217623.479 4775040.162 9492081.49 11475803.88 8195626.155 8019025.677 9130063.499 6957382.817 43234360.65 40105482.33 83097597.28 71216448.45 77550158.43 66201089.25 60611967.17 51263941 88752264.65 92257837.94 122970.479 84996.60272 111362.7059 118264.7837 115065.0806 12753913.84 14147460.27 11117877.94 9059592.411 6962288.604
4-(2-Aminophenyl)-2,4-dioxobutanoic acid 59224668.4 47424991.75 58101991.67 53305205.27 54676083.59 46426769.6 45899164.72 41826435.58 37182366.37 39524716.47 41144750.71 39481763.07 53557615.5 42152660.54 50762676.96 44408800 61847720.96 60142901.37 46270908.03 45662090.32 15621876.33 34358084.48 42929227.75 40929443.92 51920614.5 52700266.34 57273949.26 55625814.12 57578638.92 49369407.2 110113165 108360793.8 35447594.03 33500719.21 43823377.4 35466280.81 30348128.78 25519057.3 29901613.7 29213894.81 115318.9916 62876.96077 241456.9501 365577.7677 478192.0452 33127842.93 33423773.19 34228605.3 34751647.13 33810157.47
Diethyl tartrate 50619910.71 38670747.83 42092558.01 37275280.6 52627178.26 39917432 28631146.87 25713466.92 27555985.46 27170845.02 13571757.67 13705083.56 29106007.4 24671385.34 28646712.28 26019172.73 43512950.42 42291805 35899566.98 33508036.96 30640126.88 23199425.84 35798056.46 37247927.81 46937314.02 47825002.99 58592383.46 56075726.03 33575116.78 28762091.15 98642071.45 93497877.04 104078714.3 101018192.4 73578779.7 64033122.21 71217999.35 67384846.38 52539412.45 51000728.41 328334.9543 351777.358 108256.0876 96256.19718 97568.87197 24457851.29 24274672.51 24630173.44 23815974.56 24989304.32
2-ethyladipic acid 36035455.71 30451167.01 32576777.09 31467130.23 26370199.03 22681126.33 25227830.15 27458303.98 55152923.54 22381156.88 26209053.03 26037557.12 28056492.55 9804455.678 27222413.13 32011140.37 33067384.07 29709627.47 23260469.66 56792427.89 28414848.64 2147803.122 28726551.49 21618779.15 23125288.52 26747245.88 29432107.24 36758890.34 30098457.95 35720675.62 50077545.47 70609980.27 71127627.39 67144566.39 99571932.39 78858283.53 78059560.79 61263261.35 57666933.87 63641815.92 83423.48074 766804.1509 269707.9119 76640.87833 579837.6879 23628388.39 26530205.18 24465823.59 22951208.22 18014855.56
N2-Succinyl-L-glutamic acid 5-semialdehyde 28247783.96 57007496.25 13525274.54 40832834.07 20308815.19 37557176.93 13206569.47 14270662.51 13910808.28 20214439.06 51510171.24 39902496.66 29707956.13 4629590.957 26236617.19 32831832.18 13713735.02 18160558.3 8474817.102 10720807.74 18347773.56 2618797.21 22750399.24 19994595.25 25645490.65 26280712.4 24440145.65 22769664.47 17475988.16 16897367.71 80169649.06 94949691.08 109252947.1 104575254.5 77904362.28 73629662.98 52210012.36 42697591.83 64893872.34 74407564.96 105976.0251 26465.46174 47668.12605 38836.45315 31094.83802 19727594.19 18411523.35 11766371.21 14344656.49 8134367.953
(5Z)-5-Decenedioic acid 950624.0947 11499062.21 15704002.3 16772170.32 24782398.88 19845358.06 11767540.86 10991516.76 13906033.21 14223039.95 6373564.352 6324937.238 18831418.64 16176338.29 22171205.17 24319336.31 17631735.69 18097457.45 13818010.26 12748397.61 12086080.19 11516708.85 9630948.999 10379409.64 41600919.6 41356929.9 10220254.21 11511764.42 19053691.18 17919201.51 42186409.6 40577950.03 74540594.61 89025485.71 25292712.57 38342056.55 84544537.91 95311819.32 80942172.42 86171703.23 766978.3834 2241830.358 894128.6404 1198688.695 1546529.933 20770599.57 21221082.54 15756943.17 15645554.5 17751120.46
Quinolinic acid 63869695.09 55319772.34 43148312.59 34477971.26 50973195.43 38058885.03 20165463.61 22084534.42 25888949.04 23615907.33 10122477.35 6531121.596 31063069.85 32342952.65 14935039.6 12865661.57 65381000.77 66961917.96 21910205.89 20514115.88 24767119.37 17422085.23 35454885.04 44602780.88 49290504.55 50539482.15 77254091.69 67865880.3 37538832.03 38493193.47 40706806.43 49512038.14 13623163.71 33372148.09 72998594.33 94680931.64 54191812.73 86923972.79 37181942.43 28991588.5 34870.81706 37827.86651 34234.22518 122118.2323 33834.95712 41043277.19 37314795.03 38236727.84 47035961.94 45144800.98
Linoelaidic acid 262138.1168 492770.1988 177556.3019 159111.4828 107162.7197 109401.253 186620.9755 96764.19266 98782.6049 94996.58416 228932.8253 320621.191 183016.1748 312302.4495 252550.2382 167197.8132 147858.9815 140207.5609 140374.2553 1488049.132 306732.4314 182289.2356 596332.9921 745786.0043 160088.1042 166241.5459 163105.6216 314918.8049 140125.0953 139393.8691 567994.104 633708.9376 911334.7123 671081.3312 876201.4036 712543.8364 142717.7349 87085.38272 3037458.963 1804711.254 292099.3684 92696.38861 153375.5982 158612.1684 167346.8789 62363531.22 68706780.47 68195182.26 76258672.12 58090696.93
(S)-2-acetamido-6-oxopimelic acid 16688207.69 12114741.52 11410147.31 9994612.942 15036107.01 13969744.7 12119386.89 8909651.217 9445896.594 7492509.132 8964172.801 7191727.994 15683510.29 3708845.915 14441947.4 9710246.137 13568852.61 11283495.99 9327872.014 10347225.54 7535008.206 1531368.531 7399022.088 11041793.65 17318212.59 12432283.76 17711609.79 15207071.47 12560605.37 10003439.17 46281638.91 40992703.59 87830045.74 71313282.57 73540651.37 55986634.84 73901302.46 48872020.39 79519869.83 67425520.54 32515.00636 38215.91769 37845.81116 37273.72655 37536.86712 11498017.26 12660811.27 12604581.51 12686826.44 10280196.51
Hydroxycaproic acid 42769144.69 47264657.32 48205469.4 45451262.71 41916100.07 44101422.35 37241340.11 33416887.78 43176125.02 41240180.54 36256009.43 37132845.84 54914831.59 41811177.4 36649901.72 35453698.67 28053009.59 29092899.23 37614752.03 39353839.82 37974563.85 32375255.34 42235526.13 44771841.94 44632618.79 43991508.29 57452165.5 59394548.34 54567962.43 52401811.79 15111255.76 14632922.86 56022030.07 49224162.15 89855219.63 79009776.72 82155914.25 69485717 43373068.57 43001582.69 521591.8914 1373637.79 821143.6877 1018192.292 211356.7021 33449245.98 33990120.64 34151553.25 32275252.8 33230764.89
2-hydroxysebacic acid 31868070.01 23836414.61 47933002.02 39852037.2 20666427.49 17469126.38 55433803.44 50408325.73 23337289.78 24272251.84 85519516.73 82025492.71 12121039.8 13178122.41 55827706.39 49170142.91 33498596.84 30424411.6 43564807.38 42456360.36 18868907.18 15020252.51 14755305.15 13058677.39 10090094.15 11720643.94 74673370.57 66269655.23 33528256.44 27549437.67 21687865.19 14012879.46 17105541.76 16572264.9 35572727.87 36036522.47 22186579.09 18324791.76 18131173.37 14660669.35 331684.4578 220051.5351 285275.7827 248731.3829 223081.2796 12745367.36 13000364.72 13237509.5 14618689.53 12756662.81
QV1MVO1R 23882723.45 21684354.43 33571562.48 30373176.75 23707031.56 21885642.14 21795290.99 20755304.05 14547458.24 15494097.03 22711392.62 21383900.8 22322166.16 19408464.91 28691081.06 27626593.45 18063169.15 17063049.69 28891158.96 28788945.08 23546934.19 22396643.76 19179350.58 18856477.32 32884484.99 29153810.26 23256899.91 22284921.53 32935019.64 29615685.16 84685727.49 79152301.83 73518224.59 73519282.34 63481803.38 31751636.96 81706380.98 74446443.55 55393886.93 52078102.71 1960719.905 1033480.466 1753349.174 1473617.966 1341564.824 21228430.27 21357394.16 21389274.39 20640251.91 21106050.98
Ferulic acid 43743091.55 32820015.42 43987187.39 38960958.54 22730914.04 17672714.33 37167948.36 27971644.49 21330246.81 21520792.38 43181424.8 30096302.23 24967885.38 18357562.8 32141519.45 27311283.42 34877576.86 35017443.04 22971121.07 19859860.44 24330416.64 20236338.6 24279273.02 24453427.25 24665320.54 19706493.59 27850908.21 17425773.58 26101355.94 27521421.11 36398116.24 84551022.81 3992893.65 6475435.708 6587348.981 79975742.52 6362305.538 5958035.478 6858351.515 3258389.935 502025.3862 582779.0605 578048.8045 619236.0956 543325.0103 26217137.09 25017522.89 19989815.28 19384750.49 22080626.47
6-Hydroxy-5-methyl-4,11-dioxoundecanoic acid 29801345.33 33777982.06 41497021.59 42768607.36 20663008.01 11782964.65 73367766.01 62586513.81 20433932.86 20618009.28 80981703.3 85594463.88 11592276.18 7145559.04 60945269.43 53591950.12 36434641.29 28525808.63 36929021.37 36067602.7 18253817.68 13330048.19 14219193.68 14516480.13 12947258.85 11729671.04 66975388.69 61550917.45 38483518.05 32089703.35 3417870.41 2241571.091 11814958.34 17189981.28 31000082.64 36743619.74 29452907 17854857.12 8151545.117 4763680.292 515623.951 46581.45593 530344.6283 50300.36561 373643.0954 13637986.96 12903500.11 12315927.52 13014074.23 13753039.6
5,8,12-Trihydroxy-2-oxododecanoic acid 32890312.14 26413347.13 36429802.87 32486303.57 22846257.82 19902576.01 18619465.23 17086180.05 27447647 27109182 25371415.06 23615153.23 17143985.82 14370287.63 83612843.92 75448242.67 27568245.4 26809301.59 29754575.32 28979354.95 12761959.17 11370133.77 21699240.99 21336825.39 10893537.28 8448421.737 49027054.27 45818740.56 33498859.11 27926384.25 6454562.632 6500154.794 8586968.101 9390671.438 32315775.44 29386617.73 23435514.06 20249544.65 17007466.64 16506202.35 486581.8918 450523.1258 420491.0242 435662.1759 391949.8667 11313812.7 11456310.39 11915107.34 10901547.82 11622920.14
hydroxycitric acid 18130947.21 25298481.56 27079637.01 25604837.84 24561997.29 28880412.4 27800690 30448422.19 18766144.98 42948634.68 17827936.36 12412420.41 21630914.9 25590693.34 27586467.21 25630555.55 27382129.73 26986663.64 26760257.56 34327300.57 23157284.78 38912808.18 25415240.38 24641795.01 21579496.15 21267480.53 31583609.27 24884515.77 18348027.93 37178004.94 35370446.65 35275319.26 67904029.52 41335999.4 73216030.96 78204215.49 110905680.1 96795206.34 45390291.86 40269286.67 59500.63123 129965.7354 72772.92708 86674.65272 96932.16594 38454092.86 39367239.49 44706560.82 49675948 37949370.88
3-Methylglutarate 35401058.79 3832348.609 28206563.08 21571098.11 32213427.83 18721570.06 20799334.91 14574514.09 21793632.11 21830651.53 11157252.22 2027677.292 22521024.92 3606774.317 29465122.97 3558204.864 22242870.87 23299878.37 26614894 19968033.18 26372295.77 3311819.382 25358618.99 25799078.79 20805610.11 24582376.13 34188140.26 39094359.25 38282572.25 32118883.94 50649216.34 42902016.65 78802411.49 80906605.8 65976497.76 53269101.36 81081291.28 71972359.94 59563232.05 71037008.19 189439.3592 1670337.416 100493.0659 221048.336 1255275.007 36432738.44 37416618.48 35219469.85 34923888.82 33265611.69
Acexamic acid 28629778.71 24027328.48 15698308.68 14439441.01 18524219.02 16210220.78 18845462.8 17647393.38 10232281.83 13220651.53 23471652.33 22818046.54 24175030.6 20526368.46 19939379.58 17922577.28 16865338.83 16077869.54 12705070.92 10674656.96 11315436.36 10181157.49 14509886.08 13650025.75 29968697.99 29472235.73 29174934.22 27067079.74 14860858 12843562.64 34370700.93 36431810.37 80603686.4 78308154.82 44455787.67 45323438.06 49113687.32 45875695.23 51365663.71 48449502.57 77399.60289 439762.8717 90922.8756 197269.1104 41428.97237 14626727.3 14590169.82 14518423.09 14054005.71 14580711.48
Arachidonic acid 649653.5806 598467.5639 494707.4438 484608.7319 499810.6387 443969.0491 564491.4267 554099.5376 458461.6572 508305.1765 565390.6625 510627.3231 412891.2671 496138.5041 661532.4948 537438.2945 350483.8215 383402.9935 583025.6945 719366.9454 495110.8741 452099.7055 559166.8298 527381.6696 423269.6979 480785.6001 487418.8775 530671.5839 500202.0781 514044.3935 686318.3409 760904.6461 570338.0149 623478.5047 761216.0982 614225.1957 592497.7059 564792.5023 751637.9438 600986.5953 448403.6034 588000.2857 473957.3726 476136.5274 563466.7319 71711942.33 70968895.56 60644746.6 70329015.55 63259270.88
2-Methoxy-4-(2-oxiranylmethyl)phenyl hydrogen sulfate 12347631.53 9834362.123 10125364.5 8140251.638 8007577.014 6568131.757 8981431.48 7663775.918 7782986.55 7852093.401 9747081.254 8516675.22 10285674.28 7978887.513 11698782.82 9996818.872 12417218.71 11128843.77 5648025.378 5469983.991 7389333.344 4957140.61 7077157.561 7867567.924 8027007.016 8760329.205 9085235.145 8752621.605 6751452.043 5638843.221 42634976.52 38395423.51 59151606.72 53471705.42 77821681 64811936.24 28515637.43 22240086 64009882.78 57393383.24 137655.0284 125296.1344 138508.5606 128897.047 123662.7451 6628782.665 6464109.052 6007794.661 6072697.501 6326837.813
N-Acetyl-L-phenylalanine 29802086.2 24127392.84 18957464.05 18050613.53 14885704.26 13257465.53 9105049.855 11618693.99 20055575.52 20690353.91 16530106.43 15695940.78 14318814.56 12445544.51 25101660.86 20883903.2 25214528.95 23726715.89 16208482.73 16122937.97 9306375.045 7396074.306 18007259.07 18277355.27 15643071.07 15960494.15 27753628.98 26082566.94 21617872.48 18086001.04 14427667.86 14681425.9 19037422.83 18234349.9 77997837.81 70087361.96 31687854.1 30666259.19 72630977.95 71459880.72 144164.9187 189685.1667 152078.7261 158064.3664 158127.4729 13121422.17 14176086.88 13540650.67 10842059.82 11558211.82
N-Acetyl-1-aspartylglutamic acid 12300082.71 8435588.513 10071160.17 10336870.06 15630881.76 8262991.065 10152901.05 9375146.969 7471327.493 6303265.178 11047736.99 10458136.85 12945736.19 1446858.176 10170772.39 10566765.18 10357791.57 11105866.58 8823656.736 10096865.01 7342536.13 2915297.864 8282125.959 7999368.443 18379595.09 15171444.47 15557120.38 10286933.96 11163086.75 8255245.088 24703767.66 23405210.5 75404727.17 75312747.6 47031699.13 51054619.02 37177767.1 44258700.61 49831350.1 50283137.41 52036.67054 58629.4622 55310.93392 60045.29243 55724.52387 12955020.72 12000900.59 11504676.78 11388775.65 13483977.36
(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 25778461.7 21181040.05 22118724.17 20085031.1 31366133.9 26569032.35 15785892.62 14429678.51 13997124.88 14184177.93 17987576.98 16709193.53 23841156.29 19985422.71 17638895.58 16010176.24 18596248.21 17318773.79 18749841.98 18374582.69 19328453.93 16653340.1 15857461.47 15888633.83 30677652.57 31006297.53 29562879.67 27647740.11 24772743.88 22142391.98 58293808.78 55270808.67 76110606.22 78268540.91 62259013.44 59833792.6 57060004.82 52445641.48 62624010.29 55971226.79 63960.29054 55409.54607 63773.45462 58083.68557 57035.50185 17869666.81 17727686.99 17786232.49 17025673.97 18009795.09
Cladinose 58843597.86 52528907.64 49936265.34 44712614.87 20882030.37 23289250.83 22489381.05 21170612.9 22359980.62 22281554.83 16875600.52 23020866.3 21211584.18 23987385.52 23836426.76 19782677.58 46451363.88 46635816.35 29774418.43 39137071.05 21406529.83 23958968.38 26861685.65 25587637.25 27711157.73 26252400.67 47722827.95 46327335.63 33918672.63 31029225.35 57602251.53 54505655.8 57305444.32 53946990.6 72680227.62 56982012.8 64982226.61 59690004.08 35322440.51 33789264.14 74699.22497 146662.4262 71382.99455 99764.99 147750.2924 20024477.78 20637671.27 22102849.26 21690325.75 21164401.11
3-(5'-methylthio)pentylmalic acid 13886665.09 9125883.412 8200510.152 6740618.798 19045982.74 14036342.26 10694693.83 8693726.989 5448958.575 4944355.154 9759560.305 9100937.265 10725387.29 8035407.574 7153859.069 5909939.203 7999721.408 8175079.344 7851759.477 7630624.511 8510387.287 9078934.834 4611715.939 5016643.488 15765787.07 15084858.52 12913944.77 12421558.01 10169831.16 9010406.944 49508260.29 47564824.91 71417320.86 62413496.59 52241850.05 43018061.69 48499941.93 37394432.94 48031937.74 46796393.56 83835.97478 101911.4037 89662.30863 91836.70722 95932.83985 7140820.55 6797013.13 5460043.524 6796456.031 6291086.325
DL-Mandelic acid 12926284.49 11090420.37 18591232.14 15746064.74 12889810.03 12892671.1 15772926.2 14548874.72 10526550.02 10689052.97 17344423.32 17872456.99 12282856.15 8760884.266 16508460.47 14331739.63 10742143.73 10470025.42 16625020.25 17071149.53 13355715.12 10475697.29 11378015.01 10987457.51 14260349.19 13168062.74 14724413.97 16514809.1 21387250.89 18099379.31 36210203.05 34424083.1 39785026.2 62534521.61 66703002.51 68117958.7 73206550.08 70271338.72 48657534.34 40087549.87 404041.0422 272764.4367 321358.623 348335.2693 427485.6495 11151698.38 11115071.95 11776700.85 10775941.71 11851248.72
2-Hydroxyhippuric acid 28436930.03 21805155.26 26256054.51 22565264.47 34612036.69 29208869.9 22442988.59 21343580.77 11081158.82 11138856.13 19830174.1 17594648.74 18781903.43 15568805.69 21672151.69 19072522.55 22126229.7 21321411.03 28865454.56 27894669.25 21525759 15479064.04 15133051.84 14887803.57 51419982.26 50737043.33 32636422.73 30708900.34 34402625.68 27228073.3 75902828.18 72669324.77 63353283 61038620.43 60104294.55 59480366.4 69557519.04 64319031.7 54311139.03 46599687.23 45348.92539 38203.99028 43798.21122 41620.33515 41251.55839 18112860.17 18891208.97 19520365.64 17173521.19 17908952.02
4-Hydroxy-3-(sulfooxy)benzoic acid 8477176.663 6045473.249 11321459.04 6260083.793 8816290.75 10616981.3 6677460.474 5519583.081 3492199.09 4169917.007 7939014.614 10744888.89 7270834.516 6480257.739 4552716.847 5444157.094 7472700.357 7187279.196 4779051.164 4289644.721 5862389.265 1597086.032 4485375.061 3905636.28 16482205.27 11240491.8 5221740.442 5622074.716 12249662.04 7301719.226 25661868.33 25537124.72 39736617.33 36590093.95 37038828.97 28885406.33 71136174.74 59894223.63 19389693.25 20397232.93 25756807.13 86300.04018 25667614.4 80807.23466 22840857.03 3106399.247 3441972.7 3967367.736 3306245.911 3294484.277
2-O-(6-phosphono-alpha-D-mannosyl)-D-glyceric acid 1286652.819 1111243.085 1293379.813 1049334.46 1116040.197 958779.2934 1056591.089 930889.3091 999520.6713 918552.2032 852314.3596 779508.5409 992047.1574 826357.2452 941711.8708 885279.0061 1258192.191 1284102.067 1057665.444 1001232.349 739562.2947 664855.0143 692391.4993 738240.255 1189352.737 1109644.221 1460824.14 1283491.091 1132874.936 999479.4152 1851339.771 1857241.67 2218166.298 2452201.84 2465350.296 2484117.951 2578919.506 2622026.688 2308628.165 2318006.276 58183.54176 115247.8814 78333.01729 68576.60818 64441.1886 64506078.16 65106489.81 63097652.7 68307413.8 61796606.17
1704069 20972947.98 17121374.07 14333108.69 12604865.21 12940312.15 10992640.07 12245486.52 11251957.5 8331454.67 8888177.977 16241897.24 14680939.82 12129506.27 8708484.762 20558868.1 17238833.34 19827276.29 18745175.26 12906422.59 13432820.24 13243251.45 10022650.27 10052677.4 9994881.947 15441537.17 15788853.29 18486484.67 16949512.69 15926667.43 13427480.61 56132343.35 53016283.07 58594990.82 58030714.61 70563480.93 64295608.4 59940616.25 45222516.59 55035125.26 51031530.07 92252.64101 47783.78719 98650.96704 59072.84298 92558.48517 11506466.26 11907427.71 12981914.67 11957926.73 12109999.51
O-(3-Carboxypropanoyl)homoserine 16817170.12 14099248.32 14331854.88 14163006.58 19695140.09 16065763.29 11476766 9403501.674 9137581.532 9161052.211 8419540.14 8989308.766 15242867.65 11214634.51 9787792.835 8308066.609 17638524.06 16119992.4 12918358.97 12893146.14 7683266.221 238054.584 9291440.409 7562365.613 18595475.25 17663423.49 19116508.36 17851703.83 19103432.22 15215880.49 28507733.22 29640418.34 67753381.51 58550565.3 68177782.09 58567913.98 68353949.43 53166091.44 46878194.1 46330657.73 34277.35526 38206.50817 36129.75146 37599.51284 37326.41798 11126277.22 11007068.04 9562562.983 9925420.158 9912572.225
N-Formylmethionine 25886221.89 20602822.28 17364167.85 14390186.6 20986423.88 16932328.18 20860993.22 18053648.21 11254787.45 11817020.92 12809757.83 11451598.19 11580093.49 9370889.881 11822802.81 10259104.34 16859170.93 14790591.86 16026780.97 15653214.56 15389163.31 11032066.8 14686414.34 13076867.13 21257772.72 21090241.26 29165895.83 30069873.97 23874832.67 20882488.77 22164409.35 20626778.51 62682894.19 52687079.79 65825240.51 58012943.14 65543614.97 58875706.4 33969827.48 32072287.61 380252.2909 51264.4903 50694.21458 46282.26383 2010951.59 11670150.02 11740534.27 11730334.8 13380381.06 11690596.05
3,3-Dimethylglutaric acid 25739958.72 21470463.37 3645378.963 4738303.816 57919395.92 47426565.94 3436170.567 3066901.222 17373036.3 17137236 2635835.985 2406418.14 70910935.03 54953559.76 13024045.52 11664445.96 33998168.32 31782828.3 2867317.48 3029960.12 2637234.33 2081817.944 13323950.79 13082075.96 51277163.5 49291150.84 7117787.695 6234590.627 4612245.358 3664910.494 5453446.846 5725581.058 56661657.82 55502414.22 6469868.962 4934267.016 5711428.252 4719039.704 16288817.16 10195903.54 706435.8315 37646.4718 936259.57 1106379.553 1147161.56 8876013.937 9120988.815 9567331.855 9705121.034 9198177.704
4-Ethyl-2,6-dihydroxyphenyl hydrogen sulfate 24863747.13 24407143.69 13000717.31 14521016.41 29671486.38 23316897.79 12187139.16 17170493.9 11191559.27 8756509.863 16855376.52 21573036.25 23584024.3 15115986.71 16377990.08 19168797.12 16884630.81 17236947.67 10102262.98 13200555.69 14049403.37 10892248.35 14904609.28 14488156.29 33662922.08 42194191.43 29175020.69 26519618.48 14648772.49 12417384.28 31142507.73 28566224.71 69878326.06 68961852.71 41458695.37 37697356.5 39093283.14 34988043.48 50970787.07 40592345.15 40013.44989 33292.25829 39024.8189 35146.1153 34154.7489 10047367.57 10796403.23 11246294.07 11224859.07 9851990.678
N-Acetyl-D-galactosamine 4-sulfate 18878107.87 20637234.26 9379405.965 10405239.66 17013094.57 11815190.41 10372174.52 11924920.27 7886265.973 8221674.856 14264115.4 9370278.615 14884506.9 14670514.66 17221388.67 20511058.63 10169015.9 13128389.09 9692835.995 9402550.446 9899421.674 12308336.98 10732057.67 8957325.881 20017882.19 13268208.94 13710438.65 13429848.01 8243553.384 9502032.275 34239018.16 54702659.45 55215704.23 39487186.84 41097169.62 46084440.33 42232235.76 27773524.98 64152254.21 62677486.69 49805.93356 50433.20026 48730.51394 84692.60634 47102.63014 18713812.74 13921189.15 13562877.14 12282030.08 23063578.42
H-GLU-VAL-OH 20956575.23 17188631.53 19786398.38 17979694.21 19195956.12 15957629.92 21398751.46 20210428.5 14566852.87 14475630.05 20643889.26 20186200.3 17996638.3 14670354.75 19362512.04 17878108.6 19590119.69 17885041.02 15901209.55 15129817.48 19354654.36 16337785.01 15141892.16 15756546.82 17244175.89 17095050.21 20633405.32 18374391.19 20279108.64 17804809.84 36454903.54 34179126.5 37637306.01 37795708.79 49447379 46467598.86 63436255.01 57708583.67 43811034.77 43358725.92 242264.1811 236245.4171 215721.3264 79688.79028 251365.9984 14095047.03 13974532.79 14392166.21 13713384.08 14641267.83
1780537 18769741 15368709.26 21043348.65 17481976.95 43789176.37 33774529.43 8102746.546 7411294.081 8761234.808 9308438.119 9147568.538 8834213.971 23957969.35 20490396.53 14990316.75 12844854.7 8822774.527 7683418.708 14617815.38 13161655.89 8457405.588 7694523.521 6938853.038 6938979.363 36724527.67 46901711.65 27762662.72 25371306.83 28139524.72 24528273.74 4492759.241 4969229.046 42157047.54 41316018.9 15624182.39 13484165.97 64989365.25 56897348.56 10190788.4 8987652.229 309023.9411 422832.3196 379618.1591 416839.7076 387103.03 12608162.98 12972618.76 13246123.19 13083603.86 12516846.47
Phenylacetic acid 8241536.347 6927570.018 15096263.81 13849503.18 3159016.928 2968471.9 63835778.8 57827919.16 12484509.72 11805829.49 37262655.21 36343469.15 3273104.927 2745367.028 16044691.65 13350578.09 10230143.22 9713447.304 12568386.53 11881060.54 10368062.33 8633809.415 18724243.05 18822622.23 5762659.174 5887543.37 9552150.999 9614834.864 18801613.48 16426760.88 13855244.54 13375504.42 22946931.95 21797837.02 23032322.75 19547559.81 23903813.51 20245262.14 17340033.26 15875887.72 549855.3614 664959.6283 756698.4915 630794.4301 640120.4939 10106542.88 10178674.55 9835549.083 9465607.694 9724583.707
1726196 36977779.05 35347481.88 37416225.38 36136979.27 41359915.74 33069993.69 44224756.04 39351591.7 22646685.81 28921669.01 34577722.05 29744353.71 31446816.96 41079223.93 28151632.53 22477774.27 38354535.77 41973481.94 37519554.74 37370291.56 36026569.23 37563764.66 32039857.45 31080297.84 47490212.79 51835454.2 25944481.17 29105662.33 33842755.78 38433769.9 54307784.12 58751815.97 43025633.06 56664643.71 33765738.49 27766399.91 42975936.35 63070120.27 52144360.38 32919770.13 248626.4897 366326.6235 358647.0218 360004.5954 52882.69037 31255254.42 33105211.89 32590945.26 30897484.9 29111970.79
4a,5-dihydroriboflavin 5200393.705 3998520.277 25700366.51 24299823.13 12992543.58 10764221.3 60339366.16 57391472.34 8485513.967 9559935.736 41228221.68 36863929.8 12540055.43 12925343.01 8980334.955 7267534.172 5250039.71 5303556.4 27262512.15 27521269.34 39614998.84 33653607.58 5035764.415 6267344.466 9919019.966 9384454.193 7338866.117 8455199.376 24129988.88 21702076.61 25919113 27049498.2 11962454.12 11375858.67 11146996.33 11471758.97 28895729.35 19351991.78 25183218.27 22624073.47 171877.7304 71406.32598 104219.824 170673.6732 54743.3807 7250774.895 6955956.532 7416897.008 7188375.551 8051663.33
Proacacipetalin 10339274 9399457.226 9442938.114 7995633.48 11267006.91 9494550.874 7590027.385 6049884.998 5847862.233 5728629.054 8811723.171 7611937.83 11710646.97 7965099.671 10867242.93 7780149.433 9432739.071 8830589.778 7669400.976 7087407.936 6208688.053 5288008.355 7013838.511 6339959.05 9940456.017 9794155.263 9949056.075 9672174.874 10248724.58 7517012.682 38665591.19 34506004.25 55522046.99 48545424.12 5157567.162 52585620.29 8335796.426 35806837.29 53942859.39 52127941.37 78883.66466 62712.39821 75999.05851 68793.08326 64306.63612 4538700.323 4201449.272 4390628.272 4434537.519 5122282.207
3-Methylazelaic acid 37602975.22 25859886.19 33126896.72 29459464.22 55123080.27 48565208.09 29032160.34 27152153.43 32534752.78 31637097.31 29852491.98 28206486.79 38429580.88 30847520.68 42403858.6 37678877.68 58752826.78 56380777.67 29750235.59 29600766.53 14731772.94 13562320.64 19621640.6 20566024.91 49930514.21 52960835.54 55920663.52 49831118.44 25263945.16 20948044.28 35502339.28 27896391.98 44590422.21 41997784.25 59623172.05 46603683.86 30805427.45 22010883.37 19659936 18388767.88 306856.9413 174636.5283 367389.546 461435.0557 450038.4177 17390540.65 16628523.12 12376905.73 13555044.96 14830023.26
Chenodeoxycholic acid 3-sulfate 515897.2896 180929.5739 1421542.952 1208647.922 174299.2531 174379.2946 58701530.92 51624683.59 196196.95 266002.8926 7631687.321 7336616.766 163362.7296 159248.9757 278670.6492 173472.2784 194281.0062 170741.5881 1327719.484 759380.1398 7023057.057 5752675.601 1560859.423 10957980.74 221375.7731 168100.0653 1040973.544 932826.3686 719995.3851 208229.5881 157717.8029 160555.9994 424954.2584 236950.8738 1853835.917 1322689.362 284838.8654 312775.8299 1385525.245 880047.9301 173767.5984 152995.1903 143900.3308 137145.6108 140100.8157 3934487.908 3724819.502 3827247.643 4365834.617 4188148.641
2-Ethylglutaric acid 55481948.39 2291508.401 51791853.55 44180765.25 40301043.72 858453.4733 25126197.88 19377837.95 18303521.37 22379042.46 7212105.035 16944865.55 14599287.45 1082337.667 12491490.02 8038854.56 31553999.16 28746829.84 23670579 23529300.93 15777437.08 13090652.81 22443608.47 19741819.18 30284912.17 32158089.29 48574061.4 6142205.766 48100740.08 8301854.834 4431768.15 816090.341 8444757.914 8295727.138 6685506.952 11662466.1 53374678.38 41160048.24 11102042.03 9351510.729 665045.5385 2792469.967 1018753.171 1615216.744 1919717.634 19551025.43 20753477.8 28888472.56 26970629.08 26245435.06
2,2-Dimethylsuccinic acid 19196768.41 12520154.57 35336207.9 29719370.35 39601419.71 25779247.57 35316315.01 32293982.4 19358168.31 19857203.55 22561069.31 22659311.06 35330367.07 25676515.39 28961149.66 25575001.58 25672299.1 23959156.86 35847657.46 29060947.04 30907020.21 24192770.73 14621376.39 15879779.71 25318818.31 29240289.93 21298234.9 16222104.79 15554750.17 25874016.22 60148098.83 37338162.31 41346867.85 53382564.09 15288586.06 22039643.38 20649908.53 31466921.6 38131537.94 40874367.22 45090.87907 1982497.034 44512.31719 1473561.805 1704589.842 13117954.39 13412521.32 12111351.88 14242768.37 11485358.04
3-Hydroxyoctanoic acid 13760750.55 9383721.099 33915009.85 31109098.13 39828710.21 55099119.79 29163371.09 24911694.7 17768655.87 17718895.73 10739512.35 8437760.269 18181862.11 13324453.9 6635003.714 12067712.32 5663954.5 16727149.76 28677725.73 26502853.76 28872410.54 24306453.99 5790503.525 6528001.092 20537798.38 17595293.95 15565563.66 14582723.41 33294531.78 10578763.29 22010190.95 20543487.97 29504999.61 29642134.72 40333872.5 45896691.12 18014306.16 36550443.43 19542497.26 14780371.69 432753.952 436734.6902 398907.9338 477421.8277 429631.1581 15384650.23 15344730.57 15642769.13 15195783.6 15724117.53
Paracetamol 65493960.75 55337643.19 6146134.975 5426234.135 6424912.328 6260657.378 4573895.052 4406256.647 4224964.525 4841176.743 5819684.356 5454518.781 6408229.947 3859585.689 8431988.277 6837756.165 9097316.092 7656250.426 6596731.265 5328677.446 5902771.426 1349716.01 6265428.255 6032469.958 7959507.94 7953232.078 9496524.432 9149596.934 5884648.074 5515023.91 25685624.28 21702922.83 21258583.49 14754778.81 19768952.28 18487201.53 21924006.11 18838251.91 23373765.53 21718216.6 301110.273 315450.9627 54100.72293 45193.03993 40551.71655 3421875.499 5292257.507 8040284.082 7588773.301 5748596.631
D-4-PHOSPHOERYTHRONIC ACID 9605828.332 7504407.053 4735788.126 4795602.435 4420181.937 3520321.765 24908122.06 23270743.98 3469064.81 3707318.337 5136878.412 3558798.591 4655093.435 3499780.177 11535659.02 7469483.565 5331663.612 5412651.395 3774506.288 3532036.063 3176601.627 932047.3157 4618232.029 6290205.406 11377971.76 9869292.225 8889228.315 8646487.675 5882443.091 5045503.678 19858369.76 20222913.71 47748508.87 36594125.92 34837665.84 24770008.53 47519525.51 38888210.82 56884867.2 57087064 1504558.255 1123760.627 1346430.586 1336022.92 1353064.889 11088361.41 12507969.04 11222845.08 10784409.14 8532742.312
Crotonic acid 28412253.16 30599846 20655251.25 23396670.11 22679376.54 26020479.32 13670719.06 10964564.67 11925052.18 12570511.18 11301918.51 14343222.64 20880117.55 16070943.15 7653783.254 25432807.78 34906407.49 41053241.59 19698456.34 14568018.89 12372591.01 3965672.133 7460501.296 23554381.05 23152819.13 20379429.28 53077812.86 52538632.98 40655388.42 37144478.16 30685039.73 10803112.57 12768280.77 12967032.58 53569702.21 20498638.87 49330819.62 7618148.024 8758945.331 6280881.709 183864.4349 69299.96033 71200.28107 279363.5111 336330.2116 21036650.12 22295063.48 24975874.48 12312110.55 22493530.56
2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid 13441540.3 10459155.23 7992850.607 8688841.175 11715199.76 9989459.009 12770840.94 10414071.43 11493301.41 9309910.627 13164937.58 9499868.315 9364745.864 309201.532 11083374.99 9802677.862 13225140.98 13540688.48 7371423.748 7232189.195 7000151.595 222562.5739 9751048.342 8660388.366 13429404.45 11890032.57 18609153.18 14363704.04 11134915.85 8459355.125 29366295.5 28262432.14 41711600.92 36844526.13 53870821.11 44950559.35 35354296.26 30928076.75 44719558.24 52104425.98 47639.08263 54511.74155 33326.09068 35385.7708 35290.65935 8545776.843 8360987.151 7097857.695 7645047.237 7571925.505
D-Glucopyranuronic acid 2084523.981 1302559.02 14164702.47 13730448.32 5691165.07 4089568.458 52395620.93 41740354.52 2425124.671 2725571.762 39717482.99 33416251.18 4837969.671 5110739.994 2873199.696 2299480.421 1930839.594 1899397.783 21962483 19942950.16 29176025.61 21345567.19 1106236.587 868342.5196 7610074.868 8107897.562 3077524.291 3337914.321 14405206.04 12148314.1 34973645.87 32132134.71 6619459.463 6639243.027 2215822.485 1671331.948 26233987.66 16876001.66 18673392.33 17533702.38 69121.99905 61751.18627 68029.67122 68462.17089 61703.64456 5252593.773 4946766.418 4610529.18 4449995.985 5184274.952
10-Hydroxydecanoic acid 22963292.83 18759810.93 30734435.76 28202278.33 40347435.04 36420925.73 44923313.12 42059806.26 17781350.39 17339648.04 17560008.78 16888326.51 52720648.89 44908099.44 20343173.02 18295827.02 14387375.14 13946341.52 27554808.91 27055120.14 30235085.63 26569824.11 22757723.34 22870545.68 24352508.18 25353721.88 30840345.48 29415995.14 37042886.38 30062819.08 28843935.46 28730281.76 28892307.34 26791165.1 42706725.32 39132891.61 38112740.6 36514550.85 11987815.75 11943856.6 62305.38594 239410.4968 192669.7859 209952.2625 206974.5939 14793986.5 14810092.11 15883926.69 15047547.04 15853100.88
Sebacic acid 11505976.02 8112477.166 15481796.01 14176113.78 27105259.49 19138356.38 11551395.06 11297897.09 11949846.42 12316353.41 7124975.308 7656402.948 13712626.2 16492941.72 7839120.469 7264758.64 18128582.8 18011400.29 13142108.83 13157404.86 11502038.77 14634093.55 11013901.43 11251922.05 11212940.16 11059678.16 12793358.55 11360226.08 24178593.58 13656356.85 10787342.57 11263937.49 23152983.37 22376617.06 48025771.99 44789405.52 53965035.64 46745898.37 28459521.97 22868578.86 227850.8441 371016.5821 249225.7043 278587.406 71844.51944 8057024.968 7641031.586 8993445.02 8121904.233 9749836.113
Vanillyl alcohol 13787730.14 12861341.61 11126908.07 10423253.37 17391982.11 12511641.54 9065468.948 10459472.21 8451179.483 7310769.865 11064156.94 9880348.369 16965303.32 12940365.63 16449997.36 14925057.75 15640418.71 12657275.92 10171072.41 10122715.01 11461560.53 9637749.132 15141467.91 15020600.3 13266958.09 16791358.04 19551981.48 9685728.369 14615833.1 9811491.563 39503600.23 29088181.32 34901798.25 33356230.78 52409031.16 47466579.71 40730301.5 31486308.33 50034897.49 21461941.77 437229.4212 472977.8569 1494771.56 793456.9862 1267838.039 12179097.59 13648859.97 12421040.46 11012857.6 9559119.65
(6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol 26916035.82 21816084.39 19086584.58 16985636.93 15569812.76 12794113.27 13695795.2 12389641.3 12523289.61 12137437.52 13111788.53 13064679.25 17860547.54 13270561.54 14790837.11 12261662.92 20825544.89 19597589.92 12674367.07 12303933.7 12241490.63 10353653.52 15476183.78 15213652.52 16838731.96 16646331.7 24344693.68 21848294.54 16207526.41 14559238.14 25038294.89 24298284.05 41942547.8 40830972.52 50261252.64 44964185.11 48590972.42 44215924.9 33167191.59 32001141.1 118286.1177 104732.6297 111850.8694 147652.1586 85093.44173 10790783.02 10793592.76 11011907.25 10762920.48 11009557.85
N-(3-Carboxypropanoyl)-5-hydroxynorvaline 19917385.17 16313158.78 14933954.65 13797481.99 11691469.04 5483115.618 5962003.267 4961552.636 8296541.837 8357898.853 5855217.003 5636067.093 7668452.49 6860820.081 8725710.984 8015450.658 14160896.99 13473888.22 13017375.95 12887431.16 7693170.722 5896575.9 10800615.9 11383254.88 6220226.812 5639241.59 18320157.15 16644022.31 17696265.42 14623004.32 16337630.81 13777861.53 13895768.28 12690768.49 49576072.82 46831203.03 40534248.67 33875199.92 37000253.94 33103301.16 251471.6657 201815.7148 279387.7435 92497.14709 99400.1617 7189396.3 7325503.884 7761798.695 6795211.313 7481833.079
trp-pro 17290216.61 13463871.45 13312174.46 11802400.46 16682267.16 13690728.67 10624959.73 10175394.86 9879475.14 9743412.597 15533532.87 10635578.85 16083419.41 12707085.37 13026235.46 11631905.35 14208434.86 12656574.22 10916624.78 10564310.06 10438953.24 8127543.2 10349854.89 11381893.18 14768589.46 14724236.04 14801820.79 14066967.71 14010416.33 12678542.52 31341192.95 30363997.85 38249484.58 34722857.17 48406407.26 42293532.92 31086868.84 27549232.51 39534910.95 37399313.74 46296.49626 31085.40544 41816.3694 36577.53644 35142.9991 8006133.76 8831364.801 10500983.31 7624901.117 8941202.953
Erythritol 4174304.963 3800552.18 3038215.089 2875872.991 2508767.795 2330325.678 2155970.803 2139082.504 1879926.854 2036864.409 2040248.165 2161177.722 3384068.091 2607789.62 3158569.808 2764506.974 3239714.16 3119039.714 2596299.215 3179131.061 1814568.619 1741182.315 2725335.195 2121058.669 2563554.731 2988933.805 3433972.571 3383752.557 3854283.749 3743564.567 24434091.04 22893627.75 38634185.17 47526161.91 19682434.15 21189592.31 43244911.26 38698468.26 38912832.94 36869338.9 3509822.541 3611354.497 3721101.422 3584517.338 4006938.394 5438497.033 5371081.637 5767671.997 6442668.642 5646005.52
Traumatic Acid 13289274.55 11232577.87 9652261.551 8371364.811 14530728.9 11697870.21 19642382.36 19775225.91 6682396.393 6026035.881 19242216.76 7381335.534 13392916.39 8917907.975 13919712.74 10959311.88 9495525.827 8969894.356 8218574.894 8107449.917 7967650.583 6143120.745 6487283.735 7364233.7 13910650.16 8320558.605 16644378.44 16625981.62 9315790.129 7444416.052 22094800.11 21664672.41 49534381.38 48844846.54 37079051.27 34357745.03 40067004.84 35120796.53 35885256.44 31139780.16 83130.45415 342477.9474 347289.5228 317207.7137 399759.3846 6717646.674 6816330.799 6492217.903 6548313.322 6309040.509
2,6-Dideoxy-3-C-methyl-beta-L-ribo-hexopyranose 17169997.24 13965906.89 45045303.39 40267817.24 37491072.87 30992951.76 37517034.68 33889216.29 17292447.44 16477792.19 21622599.67 18327368.51 34932612.83 28722610.19 24361986.49 21040166.04 12574300.45 12440655.06 44695604.31 40988895.81 43051980.95 35627718.17 17581033.91 17815061.74 25580664.33 19804584.8 30537106.62 38393475.66 47824780.25 41607259.6 30360768.99 30764596.52 36592179.07 25446011.27 12624326.09 23521327.33 28711293.9 37041305.28 20198903.84 20280911.25 1287435.095 76544.36906 1266581.31 1379652.406 1368360.568 15199878.92 15532987.59 15984422.69 14887411.37 15301306.06
Hexose 4953646.944 2868698.572 4029910.08 3239006.984 4273062.455 2847336.873 3390320.87 2118949.164 2846808.317 2326160.449 3148462.128 4616480.853 2981767.932 1735765.078 2295866.701 3412223.74 2925516.968 4106070.024 3366078.361 2602661.9 2662310.188 2487953.55 2211507.741 2869567.179 4037105.767 6929463.284 5567273.728 4822359.807 3439372.424 3081880.945 15487549.11 15888489.71 46771504.16 39570753.77 37281733.64 29711659.22 25159083.15 18802817.41 23004628.14 15516611.8 283207.438 751715.5176 633070.0929 1059736.684 850727.2277 5637719.674 7105809.581 12447498.2 11701008.83 8637896.329
3-(Sulfooxy)butanoic acid 11078951.56 7849497.063 7497237.392 7790786.854 10363735.29 8132805.207 8932974.063 6634871.763 6097875.84 5908521.157 3406659.68 4242012.416 7361001.513 5740039.162 5900399.208 4728002.486 9919787.473 8770022.32 7636314.443 7672544.959 6569052.458 6037050.334 7699791.416 7964979.123 8998550.581 10125665.77 10565074.4 11305288.37 6997709.097 6395286.916 35297507.5 33908466.37 41236127.11 37116520.86 48013991.98 41281354.44 41750303.44 37506569.26 31011332.41 30831041.29 24964.35323 26485.81328 24877.42381 26808.13051 23786.43067 8884334.11 9074779.763 7607418.064 8365590.805 7287542.8
4-Oxo-2-propylpentanoic acid 4520471.675 3037387.154 3550036.049 3012823.532 5404809.602 5469848.042 3273750.816 2056315.305 2852300.239 2806474.743 5264650.873 5312857.837 13356979.81 7129999.679 3529980.811 10161397.02 2342017.29 1821810.084 1489681.926 1920301.442 3164212.295 3215443.171 2053814.363 2285633.541 7546148.16 6405501.676 5406502.465 4507287.219 4782027.411 3558892.267 6625181.672 7119995.539 37939656.16 28370193.95 48994036.58 41448004.82 34437342.42 26269884 44731837.31 46387283.16 31009.97157 1564637.816 35074.57228 1299687.24 44861.07414 5130516.724 5358898.314 5223142.544 4433774.284 5014473.707
Hexitol 4367841.463 3254646.979 2965048.253 2707576.948 1645834.761 1567792.679 1446325.904 1378503.075 1442199.383 1538678.033 1897047.157 2167485.736 2919251.577 1919787.021 2897452.075 2367415.659 2305730.173 2326229.943 1849431.24 2441448.676 1315236.372 1566683.961 2326180.441 1538218.663 2010506.671 2399908.725 2744054.236 2842778.043 4231908.566 2747575.614 25010099.9 20909173.14 34406272.23 44128004.96 20836913.33 19131821.23 39219528.55 34683907.38 32233330.76 33874215.96 3579990.272 3627889.065 3749794.145 3566783.175 4246324.122 4584500.821 4408045.141 5273996.556 7128500.48 5088799.539
5-Acetamidopentanoic acid 2847003.621 1698789.804 4199395.56 4059734.605 2335212.632 6013627.066 2760924.566 2894482.358 2131354.475 3148436.449 3770352.471 3835116.901 2696744.762 2014227.115 3303634.74 3389749.524 2615009.203 3122586.79 3992706.293 4927942.964 2772423.828 2855346.344 1848681.899 1637351.006 2326924.95 2742945.819 2915765.29 2861742.073 4188989.642 3638980.14 5227243.395 4066043.13 11917452.26 10265527.9 12667432.09 10004836.82 37272838.44 54395363.27 12843893.72 13090577.49 95126.61771 1460412.919 220053.0613 429328.4678 694401.625 3106701.006 3070665.463 2883563.148 3274608.946 2952552.847
L-Glutathione oxidized 1208983.204 1041699.133 1134935.904 1772761.677 1936529.633 1789441.397 913043.3937 899318.9186 1081182.313 769216.115 804641.3611 734180.5426 1067815.238 868245.3979 861910.8974 849008.859 1062055.932 1081063.5 883353.2819 967685.2914 712780.9356 992397.1755 944829.0113 758681.7204 1091684.268 1345712.489 1317569.525 1391923.363 1454295.546 879263.0864 1772394.065 1773932.318 5764300.077 6803019.853 4546879.595 3030394.298 4734443.884 2990288.687 1907528.954 1910094.996 56323.7934 56007.12042 55445.72329 59025.67598 56044.06019 40743002.87 39088274.46 42284851.59 41004514.95 45582467.3
3-Methyladipic acid 13077277.13 16138583.15 19766577.45 21337876.62 24128374.26 19424286.14 26601024.17 27492716.88 15531286.63 16981623.08 25447717.43 24438390.65 20609830.1 18750315.46 25752062.97 23722459.7 15784756.13 17368859.74 21357134.23 19476778.78 16119879.63 10169185.94 9499433.003 12492864.25 20811097.33 19209206.88 20969179.39 19642560.72 20239422.26 22153777.24 30299875.71 29601325.39 7040617.07 7784224.553 36423224.03 8606742.863 44885808.89 8390485.324 8624665.752 5886550.495 640727.0685 428587.7076 599546.7387 617418.9015 631354.0535 13399796.49 12142892.07 11313007.77 11956377.92 13837326.97
2-Anisic acid 9023339.658 8086013.615 8457526.965 8963256.546 11694753.93 6846857.468 11323605.1 9911316.359 8022403.068 10739230.62 46653078.14 48163208.23 3868320.893 3393326.763 41234742 40121032.29 9100753.865 9827065.788 8311786.715 12180790.08 6993350.908 6592253.702 5978692.14 7378589.21 3946123.144 5439463.057 17273021.21 22493770.17 11382142.85 10398035.08 8920709.226 9964267.061 5663666.022 7154581.303 16147475.95 11850282.55 8170462.281 6020846.582 9227358.966 4133128.851 604652.9879 1788782.638 867035.4844 983708.8648 758244.3315 7103444.899 6927916.026 6477609.308 7023654.533 6776107.154
Vanillin 6867731.856 5839507.46 7108598.686 7650716.57 11938600.17 1986866.631 2690625.067 6197667.236 3484114.79 11298225.87 43793773.86 45334454.97 1356291.88 424540.7282 40048542.56 39064929.52 5464639.324 5556912.035 15752758.51 16908828.79 954590.378 1079086.621 736147.9588 1371755.638 1745187.426 3816687.867 10773291.64 13596971.98 5462500.048 5125707.508 4447006.964 5157978.992 2002307.508 2720093.574 5987109.482 5696972.176 4633740.257 4086063.405 3524488.194 476543.6318 350698.9084 136613.5331 187002.0435 407037.4255 584519.285 2302155.827 2203329.408 2277263.944 3865915.525 2576661.282
Vanillyllactic acid 26736873.51 23601243.48 3840930.084 3896140.03 10118101.06 7849881.707 4912115.274 5335469.566 12609269.43 12250184.98 4773224.279 4337630.82 971456.3425 1406707.959 19103956.42 17205131.51 47220839.47 38748973.09 5098292.268 4782201.053 7547652.114 6817275.193 10418307.74 10542694.93 14907601.24 14280369.41 1624000.014 2606108.507 3956735.717 3577169.84 2555401.477 2464194.291 16566679.22 15573606.41 2950187.97 2760578.102 15757750.61 13792657.32 1319245.277 1708553.643 230030.8769 283544.7493 416737.48 460193.4704 433262.2667 4611729.859 4910907.804 5016718.831 4565906.403 4452845.218
2-Keto-glutaramic acid 25400250.07 22673817.1 16358797.04 20437771.3 19892363.93 16981404.05 20710156.25 18705497.58 18438799.28 16857367.2 13848060.6 15382887.14 16128442.69 22814895.17 18049606.07 14345123.16 18861417.64 17626865.9 21091897.27 20381270.29 16790174.82 15135691.93 18698122.25 14536969.69 22270885.68 19370289.89 9532039.787 22374557.45 18600472.65 15263922.28 12895874.06 23352487.71 38648959.29 41143131.36 35506464.15 33864509.72 33616484.92 31052668.87 12736391.66 28401248.44 509019.5007 1179740.051 744051.2368 1055134.589 1458768.33 19513066.48 20013985.66 24469051.99 23280549.67 22770139.65
N-Propionylmethionine 14855135.92 10947827.7 18526707.1 15428497.66 34187805.51 25949497.6 19515390.96 17426002.44 11347174.64 10866919.05 11098697.98 10326203.31 25476809.23 20051516.76 9033467.859 7315882.47 15849895.9 15599262.95 13489086.71 14048390.32 19591704.41 15690462.91 17104243.73 18062973.48 23187034.96 23991982.41 14785870.21 14540803.99 18806905.68 16922301.95 28175446.14 25903177.18 39036560.13 42899417.03 37748064.4 34522936.75 36470288.75 37517276.72 25173608.86 24310315.34 65918.19787 214508.8206 181176.274 216161.3067 58602.93726 9721601.588 9401647.462 9140573.774 9379939.932 9757924.463
5-Hydroxyvalproic acid 20783457.02 15381823.98 18440101.02 11427645.73 23648034.72 21215897.89 9623834.211 8649260.017 13957768.05 14451498.94 14907459.29 8775516.82 23056706.54 19556879.69 14388944.26 9242024.55 14804481.08 15355628.38 12951485.89 11702930.48 13209685.66 12368201.94 12207557.8 13905220.19 20102754.28 19406952.87 15766450.46 16045626 24661203.23 21134919.56 8996909.764 8560827.451 20702957.67 21829930.78 24967344.5 21743754.22 38169347.64 30296159.5 8446562.431 12876616.93 258221.7168 263589.9826 136476.8601 163012.3579 137554.4362 7940190.176 7031036.212 7864999.701 7532305.166 9773048.459
(2S)-2-Acetamido-4-aminobutanoic acid 8624320.559 6969513.981 7923235.991 6742507.717 12697368.04 9762094.938 9698274.812 8575114.728 6205434.39 6383100.225 9151050.848 8792210.493 8508733.565 6998414.745 7091267.166 6246022.551 5890951.804 5912890.646 6787792.74 6636316.854 9722164.284 7756720.378 7425853.497 7857210.547 13901840.03 13376272.37 9617662.438 9377669.548 9781208.776 8020173.016 20693166.57 18694960.35 37647692.19 33865010.65 26639103.01 23700734.65 19886510.51 17841510.41 39257330.32 33800146.35 43928.04524 82272.54025 43052.14623 45026.40424 60085.78864 6757187.866 6900418.105 7359030.972 6712026.981 7076789.452
Diethyl (2R,3R)-2-hydroxy-3-methylsuccinate 11041384.72 7863142.319 13173441.2 11666617.04 8443381.213 9744392.904 15783599.54 15108497.04 10457106.89 17326068.96 21583315.28 20343758.56 5873893.589 5133648.184 15535811.06 14038913.5 8600451.538 8571051.575 11825626.79 11702005.94 14092385.59 11883032.16 10023298.21 8328939.223 12156045.73 8942840.587 14295061.99 10853503.12 11538275.48 10547943.94 21245775.02 20450389.72 39662689.11 39971456.69 31463318.96 28969440.84 26170011.02 24122265.81 18271374.82 19635541.53 56386.30699 354722.2523 81955.66298 395029.8529 332121.0416 8972340.339 9101758.675 9404837.142 8227744.454 9108572.548
3,4-Methylenesebacic acid 14582592.64 16239270.87 10333023.22 6736083.636 10704177.22 9125397.37 13659295.92 6187281.735 5659356.546 4865624.985 9753091.68 8046654.802 16066584.21 10259820.9 11844022.6 10821039.05 8689566.076 7775808.699 5914891.358 5600781.505 10834813.54 6854095.48 8338389.403 10998596.42 11142904.45 11322122.64 14999624.78 15122642.27 7930592.393 7156000.514 26427153.77 22557151.3 39481908.54 37411292.09 32306754.77 27543641.63 32066304.79 29001111.7 35897415.44 32841307.09 244744.944 193381.0667 249707.0209 246375.7105 187585.4822 5519188.585 5985548.364 7434363.749 6227270.484 6586951.194
NP-012551 9687709.578 8074973.723 11086663.79 9811987.526 7896800.605 6510041.473 11922019.52 10352129.97 9429373.583 8936771.068 20130902.21 18626182.14 4968765.029 4268370.991 37809074.55 35075555.62 10131056.3 9677738.426 8172851.738 7702659.812 5629684.087 6585186.461 9006582.501 9524602.8 7064400.994 6766754.729 16723773.73 15045932.88 10042238.41 9141374.817 11756631.23 11414049.56 15556950.6 15526416.24 18425730.11 17194948.94 11540704.96 10017709.15 7460664.157 6858460.492 271450.8283 296011.8781 260179.5368 263170.2403 39041.56018 5959234.018 5753455.35 4972528.19 5289669.448 5399242.645
3,5-Dimethoxybenzoic acid 18630842.74 16033339.99 12876019.89 12604247.55 14092686.38 12502803.66 5957033.941 5023485.148 9599490.633 9329872.323 6898328.008 6451422.469 7504163.104 6003995.691 13942149.37 12576274.65 9425969.996 9332846.734 7878947.397 7373143.143 3398600.401 2978355.957 10482655.61 10515766.41 16571781.65 16595807.59 18998688.03 17750219 9824682.231 8075854.01 8202940.949 7989282.344 37886600.33 37173591.75 13655341.69 12683689.57 15688691.6 14191484.07 9597359.529 9513598.251 170989.6797 220205.6616 59968.27405 225654.7548 53598.85835 6286114.376 6202652.599 6274323.498 5992551.919 6440536.709
Prostaglandin B1 3827668.458 3212263.696 7816135.439 6697268.296 2060049.88 1577011.047 20657232.42 18794356.78 4702068.845 4635555.564 12624232.55 10523316.94 152555.724 120874.5637 37476954.17 32933307.62 1798981.532 1597649.825 9946850.419 9405480.053 3530784.1 2927712.397 1913683.133 1930578.506 289288.3617 222987.0332 13538987.76 12304297.83 5711796.466 4822308.722 302431.4131 226261.7151 2760354.347 2401960.971 2908359.665 2570072.486 4603574.003 3623509.754 144521.192 162086.824 94460.34995 91459.80266 98399.91806 88728.24069 93255.14149 4135350.908 4133308.894 4286392.739 3993467.442 4290223.834
N-Acetyl-L-glutamic acid 9105890.39 10124410.06 9765535.016 8495259.907 12353772.7 10684522.09 11663609.43 9054120.978 6735329.038 6077837.065 13002267.61 11841901.32 12359628.2 8115268.856 11046706.88 10153880.02 8910645.78 8422289.681 8422944.758 9348941.166 8585320.604 9436765.781 6698645.665 6040274.743 8668769.411 11673228.45 7726089.91 7127610.701 8004932.839 8292026.434 31146110.25 34585566.13 37641220.25 33154948.73 32083310.05 22565220.33 28336880.05 29035893.57 30607830.26 35800950.46 32963.1007 74374.67727 74873.4704 77924.38046 34251.58563 9377305.988 9487574.096 9890168.264 10981546.18 9772429.497
1778635 13794666.38 13144244.57 10260366.82 8572553.252 16962224.37 14238138.72 10397289.69 10236320.87 7936764.871 8479915.419 9786125.685 9689039.624 21905213.08 18186037.09 10766213.47 9932572.638 10438335.43 10209292.77 9746469.678 9837511.268 10781879.02 9001579.307 9118425.133 9369864.602 15557731 15158351.83 14515197.22 14169671.05 10696906.69 9259163.777 20779288.16 20639021.07 37346426.76 32161564.51 23803621.31 20671223.03 28550032.35 29653087.29 22118857.86 19412211.49 530516.3141 699462.0841 629591.3057 588072.1501 612462.6045 7876254.871 7975802.079 7911839.123 7664074.058 7702153.074
2-Hydroxy-4-(methylthio)butanoic acid 8752702.037 6040560.816 5112842.259 4201402.601 5146232.404 3705197.466 32309736.1 28717976.99 3598500.126 3936305.978 5008196.993 6004903.519 2805993.786 2554141.821 21326453.68 18299538.74 2218759.947 2983631.146 4518480.563 3808769.522 10156345.06 8123885.677 6954409.811 7808852.603 2123705.182 2549882.623 9712802.402 10629131.45 6771333.279 4862273.816 1441473.292 472063.2348 669673.7236 1691517.174 9088122.413 8983713.347 2706836.529 3160390.052 897111.0216 1633491.128 215226.8348 77283.71208 140926.2061 128021.1629 105397.1834 1977875.521 1909982.678 1875707.467 1942379.205 2010484.421
13,14-Dihydro-15-keto Prostaglandin J2 5079394.815 3473714.085 10398290.87 8390205.844 2836133.392 2443335.319 17256892.67 15710216.15 6648971.481 6310116.327 8871747.451 7720360.893 309958.8058 238808.4883 35258666.19 29024855.95 2180218.548 1941311.102 12683169.95 12339730.53 1972370.051 1611627.397 2648866.91 2697081.376 311979.2318 404347.9891 16147958.84 15255450.34 8131483.563 6276230.989 78757.33067 78133.62541 1335962.694 1407065.022 2444819.73 2097879.56 1871539.74 1449523.649 82499.89143 99262.47884 96599.85541 70484.20141 76771.25015 70192.5262 69741.76321 3128020.128 3360957.944 3640385.155 3671291.136 3168472.74
L-(+)-Leucine 9263202.605 7500716.081 6557779.257 5568009.829 9401172.769 7541657.388 8357027.665 7797455.446 10401981.79 9980126.462 6008628.352 6532071.075 7736104.861 7384045.801 8223060.684 7039447.405 10001992.98 10433695.09 5462668.802 5469465.699 5900420.917 5185491.14 8666698.909 9087349.443 6380831.185 6652265.707 11175416.44 8796078.189 6823825.373 7335171.104 8218989.199 7085334.213 13170136.41 11006560.81 31501847.31 35805382.49 16293954.56 13677776.36 25198809.78 23339230.9 36278.16062 842122.9639 182274.8565 317683.0325 503924.4314 4655244.47 5118391.219 5638566.667 4693210.665 4706712.522
Linamarin 10198714.18 8217871.159 10069283.6 8931439.513 10898442.85 9209010.259 7728479.444 6644071.049 7334534.507 7588030.581 8293673.011 8068237.619 9753348.077 7851222.413 8648075.72 7478657.15 10881620.27 10087897.6 8318387.649 8696493.7 6872702.16 6265683.149 7621713.862 7809243.658 7854416.861 8942601.713 9536740.017 10050091.76 10424335.03 9046624.522 20904854.51 18978819.25 26794214.42 26200467.85 34561557.5 31860050.26 31588357.88 25434127.22 30010256.4 29103057.88 62222.13915 59764.06088 63574.62062 62528.61657 61321.91428 6121997.753 6405068.337 6645220.885 6212656.726 6079488.564
1-O-[4-(1H-Indol-3-yl)butanoyl]-beta-D-glucopyranose 3745124.865 2539962.486 5570013.535 3288840.887 9358450.369 7147794.625 2072678.302 2584696.303 2070302.503 1845920.286 3880374.259 3228626.934 10422978.64 9055340.906 3350701.353 2293751.854 3767943.717 6608950.899 2029875.525 2632535.516 2739958.83 2149351.021 5215871.261 6222020.927 7534882.192 7670425.825 5018166.448 2621297.489 2346651.555 2323344.505 12481999.74 10580206.85 17415887.5 5999885.104 8324348.317 15302356.77 25565062.09 20523506.92 2385110.186 3589974.007 83548.82314 46944.76867 70052.68746 61022.97979 52041.46261 1529321.417 1458510.824 1310947.409 1348185.064 1466071.644
3-Hydroxyheptanoic acid 29895075.02 27535345.97 18658012.81 16416943.69 33528291.08 29851043.34 12703076.14 10197051.31 18923041.07 15484893.92 17121279.19 15037141.19 27573219.69 22810734.62 21793963.5 20793370.77 26869879.55 25746534.22 14541643.02 13047251.64 15389254.07 13175275.8 17694197.36 16974093.52 32471166.31 30645085.43 30308620.06 30528961.58 19219954.12 17413789.13 28379288.33 27279106.97 28383789.89 30550925.39 32745878.45 26034185.55 11708836.06 15054380.67 25886721.58 30127863.46 43502.47541 351491.7512 372724.0868 369471.3694 374962.5044 19330920.18 19455340.73 19508583.58 19161888.85 19247504.97
pentahomomethionine 23305595.71 20167570.43 14701786.34 14454448.77 22365016.74 21230206.44 10663471.62 10044477.54 11338929.82 11366045.95 11364261.03 11518886.38 33147002.61 31113955.78 13135211.48 12329274.03 11807239.35 11756042.37 12739588.37 12226280.68 13690106.07 12037730.28 13589793.38 13442392.31 24442092.36 23997969.06 17856842.26 18310814.53 17060658.94 15767507.07 26199958.38 24846126.95 27746977.99 28090540.25 21605506.7 21090296.13 32793085.44 33783891.8 22932108.57 24281703.22 85507.48526 99702.16958 89552.55977 107154.5487 93988.54036 15366463.75 15488885.43 15559258.19 15187098.2 15313192.32
5-Hydroxydecanedioic acid 6377211.018 8112393.189 6294494.803 6493627.57 4214084.898 7177299.757 5119539.433 4964905.486 5437741.663 3427280.642 6699292.288 5583941.681 4378090.699 7941055.647 5585152.046 7290065.14 6617804.726 6817511.439 3371996.506 5611177.708 5653502.188 3971020.888 4780614.883 4177381.921 4064413.257 4052745.245 7506293.641 7019973.674 7584508.898 3387035.284 18398896.64 17275562.42 22994884.92 21467435.04 16785044.56 14004638.57 28022127.24 14658074.07 14256080.16 13340410.97 300117.3352 186719.1962 310326.8787 259512.6743 176213.8348 3950566.837 4280828.404 4845283.383 4790538.481 4443046.381
(2R)-7-Methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl ß-D-glucopyranoside 4150387.849 3787479.795 3265768.875 2987637.951 1975918.038 1542980.251 2522741.867 2333569.352 1068139.218 1149797.215 1333375.152 1235799.891 1645576.323 1393630.894 2354338.58 2039243.96 3396634.566 3464389.136 3254013.323 3151030.711 1654690.181 1068515.552 1951649.636 2236874.933 1970206.928 1782694.839 3074193.372 2684672.367 3511795.901 3507082.673 17603416.81 16052822.1 21651094.88 26254234.17 16691109.36 22573562.11 23223684.35 27008785.12 22513966.55 18677314.71 77456.39395 48258.1807 64210.12309 56432.81261 51923.01861 1570227.745 1705940.116 1783494.743 1850826.684 1567618.357
2-(6-Hydroxyhexyl)-3-methylenesuccinic acid 13064963.66 11988124.8 9616466.996 9090060.495 9302036.424 10921044.02 11323715.69 10399500.25 7193030.109 7764067.261 9146078.881 8399253.24 12417554.98 8690844.302 11153148.73 10908426.9 13293773.81 12375038.43 11266762.87 9469113.667 7661524.644 6755237.413 7055396.845 6630367.414 11792942.86 8628728.309 11613141.57 12248542.56 11742411.25 9942830.372 22333325.88 15538642.28 19216933.61 27975790.41 29822523.62 27316702.42 32716003.6 22751771.36 26342960.18 25175896.3 465335.228 423828.9929 401309.4329 52845.54911 69954.62198 8029465.692 8034662.114 7878680.818 7141877.892 7936446.312
L-(+)-Aspartic acid 2238070.516 1059488.922 2400110.466 5276766.88 5299599.251 2580679.078 1034359.945 1199460.459 3757487.156 1178863.456 2710738.431 2279328.559 1971840.956 1128036.624 905687.3747 988921.2433 1040762.905 1175342.081 2687290.907 2664586.03 2659082.386 1026074.201 3338282.72 1008076.766 2385939.024 954158.1869 2247497.653 1369128.599 2420769.577 2284106.874 2485081.288 3314000.551 1589276.61 1750589.734 1822017.011 2015174.787 2131377.762 3095931.049 2950435.988 3225184.642 5639666.626 666679.8464 1202024.423 7053691.347 559314.3458 25933609.1 23293632.36 19242147.31 23014894.33 25289020.71
Mesalamine 33383879.66 30433005.47 14587879.59 12569726.81 7638164.612 6198334.354 13308093.76 12410280.87 20190086.5 20710817.66 1342216.577 1288594.971 2591995.301 2413244.287 15460388.97 13706215.51 2107657.814 2163105.195 1457286.352 1425226.056 11270320.34 9144692.038 26250773.63 27435098.68 6054423.396 5894971.787 6010746.644 5582359.937 13493247.39 11963800.19 5291318.991 5101337.064 8975592.826 8474620.798 6036266.678 5976540.416 7057679.19 6205561.458 3804449.109 3337207.591 44603.76585 92176.08178 42519.57764 85088.00769 114344.9262 5340165.706 5457963.299 5380858.814 5374856.106 5123100.896
Xylitol 2137128.626 2020117.76 1916894.804 1849377.775 2028081.791 2008108.25 1830975.967 1997478.18 1936198.471 1886047.78 1497919.065 1502628.943 1700870.494 1768210.759 1571356.73 1613508.271 2010970.285 2026590.166 1974231.545 2080119.789 1510883.554 1559670.224 1558587.158 1559339.04 2277670.464 2012266.772 1960465.578 2417572.844 2043456.494 2048535.363 11260696.52 14475004.93 28027047.88 28571286.88 12061430.88 13297517.33 22419504.37 20101553.97 21551992.75 19466866.52 291387.0229 598068.1832 342187.1771 368518.5884 548280.8479 2894630.379 2713281.033 2413190.201 2026568.857 2881954.74
Bialaphos 8723681.723 7900675.628 7454041.4 6857197.318 10038529.89 7201305.227 7947995.352 6084284.561 6762020.83 6379246.372 7614554.116 7439741.152 8633317.03 6681535.106 10433435.66 9933285.625 8417062.922 7379652.434 8621060.288 7116890.27 7936429.688 7183993.938 7531812.49 7362076.182 10109927.98 7730026.831 8950008.869 8514384.509 7391450.772 6558599.772 18989435.28 18318234.09 27368591.91 25749323.33 22273209.16 17594252.68 16681112.44 18344746.41 29605041.8 27118026.72 74565.69038 80499.7593 79814.14928 80329.03945 78623.05187 9439092.483 9411641.152 8312259.372 6877502.741 8412686.525
6-Aminonicotinic acid 10152420.58 10964907.42 11753106.8 9817433.301 10687650.28 13189767.71 6712709.706 8166785 7710844.66 8699585.948 6162232.897 9519648.629 10628884.65 9373660.958 7962695.834 7176837.757 12274437.97 8623351.866 10818876.61 9649019.278 8126482.852 6458035.971 6629648.419 6709812.381 12703659.54 12007566.6 12519813.62 10118407.95 11694261.65 10430887.66 22743474.82 16154532.46 27879792.99 23452303.13 22076941.58 29065443 26622827 26112644.39 23739518.71 26106779.58 57957.86705 1580951.064 1093138.368 69841.64044 69117.90561 7068458.549 6677961.554 8604774.754 8498414.139 8925088.55
3-tert-Butyladipic acid 6688180.481 5708904.867 8850877.866 7604107.99 2774876.925 2355253.856 11148050.78 11133087.01 5584891.86 5654344.365 28810597.74 27219177.39 5244168.059 4592134.437 14909573.93 12882622.88 7842596.328 7388828.388 8585987.837 8311835.817 1538318.96 1930900.572 2243210.649 1885693.408 4038640.267 4070964.274 15102016.52 14851004.14 6776830.843 6169873.753 7006035.016 5997876.568 7316756.093 7473819.845 6189832.601 6094462.131 2602336.344 9847882.188 6193739.803 6582474.446 281760.7077 382406.3427 41271.25829 40662.75144 332342.0172 2571613.953 2613403.547 2438413.711 2628819.734 2355414.714
(10S)-Juvenile hormone III acid diol 4916694.599 4211337.245 3157263.133 3631343.753 4716692.845 4990253.943 4015899.195 3674732.501 3214928.311 3345143.865 6726134.985 6812281.541 5667626.883 5016821.735 11042972.4 8829403.692 3649306.881 4711905.059 2826618.866 2746405.721 4756061.261 4525755.458 3556903.907 3322465.743 6929942.85 6381263.142 5713091.16 5192734.133 3230399.033 3070626.918 28544854.79 26513673.33 21371102.36 21170115.62 10823046.19 10020132.07 14319836.56 11824128.58 23902580.53 23029874.83 54985.82408 53879.36784 56433.57352 54602.56704 52273.09373 5086358.202 5112881.803 5060761.114 5328197.943 5005641.968
2-Hydroxy-1,2-diphenylethyl hydrogen sulfate 5951270.67 4558566.926 3451765.672 2727627.376 8975556.945 7318234.941 1501885.507 1473007.495 2396559.827 2190911.657 1460024.362 1680749.167 5010388.698 5142606.337 2573204.854 2150987.903 2939245.996 2556118.265 4549569.893 4447100.769 1269233.231 1361010.557 2845454.703 2863054.097 3425091.118 3056745.06 11776628.39 11202569.6 6639872.958 5730087.948 3616562.524 3105997.031 27525355.35 24164316.54 25895249.21 21759786.01 27877963.45 23253677.42 5028527.785 5161973.737 226566.6468 102427.3249 351283.1457 282497.1167 183991.9926 3132185.062 2801546.633 2381740.972 2932884.324 3032070.482
ALA-GLU 9295426.275 6405794.607 6888566.637 7115834.193 10623331.83 5766667.045 7678806.553 7714941.562 6176382.599 5203361.602 7819255.453 6881452.183 6524301.557 5448857.03 7008352.965 6565165.156 7468156.456 5729002.743 5669236.1 5138285.52 5129007.07 5752246.688 6806541.76 6176548.549 8847082.027 8635872.558 7549120.732 6493769.707 6157082.307 7942223.23 14283824.28 14112526.59 22185924.67 20006680.81 28399522.55 28434688.97 24038130.91 22032750.62 17652552.13 19240841.96 41574.36352 33877.87602 32116.11534 32384.82667 29226.86247 6269282.62 6046864.093 6282824.677 5964352.509 6730679.392
8-Iso-15-keto-prostaglandin-F2ß 2938521.517 2375699.776 7699340.457 7049041.59 1530689.694 1320448.849 11132545.96 11313855.66 5166090.318 5162449.681 16517954.58 15855688.17 441897.5072 308769.7188 28446870.6 25129441.89 2480419.189 2638204.363 9125415.08 8824460.893 2670381.065 2406836.868 1663296.198 1785079.658 1058498.814 973118.0413 9514164.102 9253566.13 4418316.145 4005845.115 708872.5818 796679.3079 5383315.36 3911354.128 1463476.96 1417862.435 1554253.498 1877127.621 630536.7051 597186.395 78186.94343 75014.33758 83185.57057 79562.63162 75814.98468 2235464.834 2212449.659 2165281.79 2174747.779 2210710.812
PHENYLBUTYRIC ACID 22082064.84 18049360.82 21067044.64 18311390.52 16094103.06 13533900.35 13113647.99 12150893.37 16775190.21 17151863.63 4814423.141 4201112.189 5234921.111 4318373.991 5869746.394 5170864.483 5919904.287 6001845.436 6054154.081 5973994.657 20490515.88 16598796.32 12635138.95 13099667.24 27131549.18 26360953.79 14660685.69 14095026.78 19904647.75 17619624.79 5292669.966 5056966.739 7177858.452 6122730.38 8456567.948 8053009.508 10281544.47 8460008.815 7869093.203 7443658.324 1281663.792 1747392.162 1471840.27 1466020.218 1661275.676 2765783.493 2535400.869 3115411.787 3021243.032 3423264.153
4-Hydroxy-L-threonine 2213088.79 1523262.693 1565988.698 1394663.811 1526941.397 1111980.004 787893.6791 171499.5698 672973.8035 889887.8732 822761.0055 1225963.292 1332569.031 1259139.937 1257374.186 1366451.77 1195392.781 1115189.208 2195518.604 2094514.678 1410996.511 871262.8096 786773.0077 754865.2811 1530429.139 1507979.191 1343840.911 1188788.371 2198460.03 1777677.339 16018581.09 14925225.04 12418572.35 13534429.78 8214712.531 8707687.34 7172211.871 7101805.531 27094357.11 26282311.14 32834.87594 147030.7907 146991.6353 150031.8829 165861.5753 13310723.54 13418740.16 14712103.16 13757170.14 14542830.5
2,4-Dimethylpimelic acid 5341159.857 6525857.47 5220816.486 4325476.78 5012012.302 5272833.201 6842341.18 5847550.314 5454359.674 3538657.204 7741532.547 7530209.757 3243829.487 5555088.715 5501428.758 5313818.283 5410943.087 3497473.026 5840995.066 5601485.151 6089989.351 4395623.076 4609161.738 3812038.33 6826840.735 7130383.284 6897481.504 7619981.445 5632840.054 3435261.558 9309367.801 9431444.72 27834875.23 23613774.45 12998208.83 12498942.05 17675895.46 9691523.368 11226116.12 10903459.72 40158.49989 558098.0038 300485.0452 382206.7507 479521.0862 3376655.682 2875526.107 3630028.598 4686470.26 4712049.396
2-Hydroxy-6-keto-2,4-heptadienoate 2909861.86 3797661.625 4505062.09 3843444.249 5548439.707 4610355.594 4261705.206 7047381.572 3669479.87 2303721.835 2672448.146 1730726.04 3381156.624 2028586.974 2043446.757 2537102.156 3192054 2928720.995 3547770.2 4884583.627 3142507.46 3502471.171 2140006.506 2867265.812 4829131.074 4794004.789 2951171.424 3575988.415 4542061.972 5377444.958 10680723.61 10603241.58 16096020.01 20025237.14 19117561.8 14891523.83 31764326.2 27718653.16 14331779.54 12163809.3 75494.01462 126359.3343 88278.27561 577369.4781 104084.3409 2536293.338 2225818.556 2307367.518 2139058.383 2929379.301
γ-Glutamyl phosphate 6142256.909 4019051.148 5691882.378 4740548.156 4638637.893 4073745.951 3241773.391 2777134.324 2949982.039 2509060.89 3514741.347 3072829.607 5113529.829 3531916.888 3311834.318 2340882.707 3111548.726 2970518.477 6657222.26 7287607.274 6929555.943 5948873.335 5416374.808 4848658.571 7823447.641 8058540.919 4679479.304 3276738.093 6283565.943 4677205.012 18983764.36 16475302.01 9293680.39 11889583 17688292.7 27360860.78 24527420.49 28745023.09 21558773.27 20938650.4 21325.44181 32868.56966 25582.59667 28302.10763 28254.06671 10537865.19 10679965.8 10678794.93 10330234.04 10452017.82
Phenol 6546484.802 6625457.41 6720901.031 6032376.706 5925965.134 5414660.563 5071808.778 4173290.018 3716350.977 3887381.511 4430158.995 3605119.085 5599085.309 3397300.141 5580194.46 3857523.998 5870278.833 6559414.359 5256185.822 5733413.942 3258083.545 3592741.4 3378279.935 3592702.492 8184296.232 7884070.485 5873121.957 6927058.098 6816831.636 6802608.982 19103260.79 16827077.23 25155538.76 18121558.12 21594663.61 19053913.1 25845623.11 22834698.71 20448303.33 24396009.65 74142.24771 111879.4204 84173.90167 80574.64381 86045.23573 3265924.936 3263866.194 3170016.282 3638998.219 3157901.613
Heptanoic acid 7585642.856 6442497.612 20896775.53 18518650.21 12138768.49 10134636.44 25463082.44 23879294.41 6633229.668 6831436.829 16094933.78 16119946.83 14015224.66 11674415.13 7739459.604 7300144.246 5333071.482 5233174.059 19184819.38 18383609.85 12239375.87 10266785.44 5333625.872 5254877.299 6965107.769 7307014.553 9619051.987 8932304.173 16446106.2 13654674.51 10718718.72 9876349.092 4979382.195 4078131.697 11543305.96 10662079.43 13798062.43 12371515 9059577.442 8701030.805 87727.39826 224145.9423 271783.2424 278463.07 222576.3647 6179569.506 5999191.945 5702484.731 5710399.169 6060527.058
N-4-hydroxyphenylacetylglutamic acid 7657422.118 6619569.663 7297211.737 5875000.004 6791850.78 6014969.605 5121404.791 4843343.907 4340966.701 4206718.179 5638678.441 5285604.817 6379876.478 5099298.393 5277422.705 4799636.661 7691109.087 6237173.356 5691212.966 5600501.017 4800995.295 3794990.835 5131721.735 4659146.162 6508509.266 6402243.261 7056296.989 6731990.286 6784651.331 6044116.232 15148660.94 14234490.76 20566772.05 20031480.28 25125255.22 21388247.31 21454273.83 21245084.38 19213592.27 17365547.73 42738.98878 37976.8992 40299.61442 39104.97149 37804.78247 4172409.604 4278156.139 4311694.963 4301786.159 4103217.896
Hydroxy acrylic acid 1207279.857 1086453.94 7018434.243 7390128.761 1385701.747 1206711.835 4579115.356 4008254.19 2334346.189 2538260.76 5074472.53 4437587.15 1052989.896 797975.6075 6424376.591 5908991.63 1006059.638 916340.4799 8081843.032 8323292.75 5205823.548 4331656.501 1196381.681 1367403.931 3537770.008 3710868.07 5256939.395 4730199.091 9116862.401 7449965.585 20702911.78 21907422.07 25447966.44 23361591.61 13682861.98 12138719.73 23695570.67 23174262.92 17040711.61 16423687.57 52109.6298 48666.95248 49582.08016 92940.16871 89843.78123 5431505.523 5444226.933 5528607.106 5024380.06 5488833.482
NP-021698 9857456.303 9231238.37 6531624.09 5256684.27 5361568.017 3844625.268 2861734.763 2847040.688 7061408.27 7140081.421 5186794.73 4686916.331 4890532.562 3424731.752 7421711.228 6708224.269 9622926.68 9821942.696 5578307.656 4648134.46 2602663.618 2479788.014 7569181.296 8100983.113 4582804.423 4460177.803 10999973.89 9417876.44 7782795.424 6501547.347 4668508.481 5653141.065 10260088.11 11026070.81 25094987.82 22869975.52 15155753.97 11049860.77 14672948.14 13054423.14 35775.69818 34918.97512 208244.3807 35304.56738 34846.11447 4567084.528 4282742.655 4034049.833 4390241.078 4602302.708
2H-1,4-Benzoxazin-3(4H)-one 2539801.997 2108459.403 3891318.452 2961299.112 4307808.705 3530980.691 2648012.805 2085647.83 2352643.012 3339250.964 6285760.17 6902168.062 5371481.026 4761131.698 3648276.946 2389809.395 8136622.136 4021438.387 7518522.242 4621913.467 2212815.916 1815351.385 2167783.733 2309656.926 4638648.669 4989388.49 6579280.31 4075906.708 3518888.773 5665570.844 8679918.696 13672454.44 23442334.16 24496621 7769787.265 17673243.24 19982248.19 19173143.34 12957887.69 11538379.24 65779.05318 762204.6047 67396.30763 562204.664 567140.0155 8179617.718 7884632.662 6224830.204 7366073.393 6939908.335
D-Ribulose 5-phosphate 11495425.22 12946748.63 12966949.3 12593374.89 10713940.07 10378805.76 11634580.98 10936329.99 10815500.57 12869016.56 9399367.274 9607878.116 9894485.6 12939403.34 12069103.83 15608084.73 10329945.16 9522835.51 12145774.86 11767709.79 13967079.8 14539922.47 14194434.71 14495908.83 13737768.46 12069840.06 9878617.201 10248164.56 10769132.41 13458383.09 17022002.85 18039535.66 13924285.87 15712640.5 5572554.485 8084190.581 11330232.94 13755519.88 1752815.32 8349471.342 78270.55532 71230.2599 82844.54734 78387.52824 69146.53436 17163272.81 18185031.54 17184842.88 24737277.13 15537583.92
ACETYL ARGININE 13350084.17 11153721.46 10933471.06 13760147.53 12243402.31 13170879.02 11022042.53 11161923.76 12998011.66 11288663.78 14519629.01 12890122.23 12831214.57 12444399.85 12552426.02 12401888.26 10662087.99 8907540.445 12827254.4 12879569.82 10285734.43 11170750.79 9334295.392 9366680.017 14774178.46 14811825.45 7319543.699 9340838.285 11832352.82 13182806.27 8050894.037 8158917.657 14145424.06 12813023.23 24337516.89 20323946.44 15167537.33 13603223.8 12797873.04 12034610.03 41814.40732 46866.252 46234.4401 53689.5712 44053.80635 7086854.769 6821816.649 7343186.981 7361578.691 7856270.482
JWH 018 N-(5-hydroxypentyl) ß-D-Glucuronide 265498.6987 209268.7097 4300556.089 3221458.631 765153.0631 616747.1287 428034.7329 430528.6327 541797.093 636107.4137 562646.8401 667636.5479 471349.4052 355501.1597 425615.8834 405783.7974 255205.0085 162129.9983 1914976.871 1512523.388 1401891.99 903406.5179 91566.66124 124119.784 576433.5389 610390.6686 334733.6235 264909.275 5168847.987 4271478.746 623592.6664 723834.1558 1725927.201 1938228.547 615849.9522 853464.0008 24050519.7 23382585.61 1391986.439 1559961.454 23314.14885 22994.66591 23932.64997 22710.00565 22754.36729 1317910.337 1369751.954 1635726.924 1429257.307 1534101.606
ß-D-Glucopyranuronic acid 9273178.603 7973592.5 5217052.81 4933044.471 5717866.384 4685687.12 4361905.499 3365073.111 7062874.669 8054339.598 5162303.85 5709033.792 6499645.089 4765150.002 11185228.41 9074670.592 5231527.202 4355194.242 4655401.167 4462598.516 7281986.651 5874080.801 10030720.94 12076660.02 8759889.02 5379096.151 9557951.472 7569793.645 5710871.688 4473756.995 13878257.88 17662994.42 23037831.07 15308195.65 19122409.34 11789280.42 15556310.38 10840439.82 15152549.06 11144026.41 28349.11516 17575.3333 26432.98197 24335.94179 19426.94221 17720485.19 19500931.55 19863929.72 16895494.39 15681966.18
gamma-Glutamyl-N~5~-acetylornithine 5296980.888 5304923.569 4290879.142 3715478.349 5010104.118 2712494.245 3053101.185 3043113.528 2730895.331 2401502.016 3267697.673 3541784.261 5528917.272 4252995.602 4467372.828 4015066.378 3231809.554 3546133.003 2745189.178 3141302.388 3235618.695 2740450.038 3510523.621 3779474.638 6793888.331 5300254.123 5102670.822 1623935.046 4864846.813 4273875.245 10274620.09 9209278.902 16754842.98 24924640.82 12382536.71 19435243.63 8648369.056 4657174.238 13851950.69 12689723.87 45980.74867 35536.99024 41265.39649 40510.47153 38715.10231 3881237.317 3818794.79 3745704.67 3406838.189 3782618.325
7-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-5-yl ß-D-glucopyranoside 735000.4637 539987.6361 471667.1861 555181.2034 820993.8906 545483.5082 11737072.96 11291714.86 169169.0516 168240.0406 24190060.34 23573039.72 205141.0962 183424.1866 331992.1304 324527.293 3524797.239 3555858.972 1386614.581 1072842.354 6181419.206 5239527.266 328988.3676 360467.4595 285491.9646 243450.4448 427131.6738 513339.6288 278090.8773 609804.0604 676720.2767 654518.7969 714786.9004 538157.7346 513883.5754 496123.2621 560641.0154 364913.572 397010.8764 331760.7401 95501.89101 87057.71385 96232.9377 91409.18474 89211.76758 1035932.673 961344.8517 917063.2472 990016.7566 1065614.338
3-[(2Z)-1-Hydroxy-2-buten-2-yl]pentanedioic acid 14414721.87 13088629.16 21842805.2 18660219.4 17881213.13 14665856.99 18278450.41 18880780.02 12689852.67 12481495.52 23072257.63 23848262.17 12209753.23 10293824.05 22647416.5 20165002.45 13395094.44 13058902.76 16844179.81 17214218.25 18237962.97 15103593.12 12034620.1 11550554.35 17599631.11 18841059.41 21657342.26 20303647.48 16395851.62 14727884.37 15565408.02 19262462.2 13686399.57 12102209.9 9237662.419 7801088.925 10357016.94 8066849.996 6544308.108 7206749.069 1346260.657 108662.2256 1297160.132 1465812.3 212750.9538 11245654.67 11183484.95 11077700.13 10799670.01 11186237.69
Caprylic acid 4832676.805 4578497.666 3167798.281 4138433.59 3834880.296 4235255.459 4068243.907 4986551.121 3946297.599 4703691.222 4605734.156 5973631.868 6629157.562 6040791.282 5919219.365 6392140.689 5480156.837 6607592.048 5358135.39 7213269.292 3763822.109 4111853.166 3278900.108 4095491.671 3796786.21 4287192.322 4050532.354 4697360.278 4086352.096 4687602.568 4877908.411 5980083.186 6592880.24 7204833.201 22310003.15 20148479.46 9684146.248 9202807.652 9230404.355 9188188.719 4791736.416 4171125.9 4043469.811 4951493.497 3893785.15 9942507.605 9229552.083 9645600.014 10794657.27 11364522.64
alpha-ketoadipic acid 2494031.461 4435754.723 3230417.9 1638520.305 2254991.619 1586750.241 1368756.142 2203179.494 1523774.101 4952109.392 3137419.356 3003821.838 3066777.956 3530804.409 1864479.17 2920134.75 2135738.04 3539707.287 970380.8602 1009725.299 2690118.268 2661130.406 1038244.409 1121014.301 2377146.55 3550282.258 3750316.537 5940629.908 2155115.662 2685909.657 3559339.231 5434290.88 6908423.421 7719121.768 5251232.344 9449811.434 20611971.95 11883318.79 7334265.566 4673469.365 488447.9281 3394424.022 1751078.825 2714832.998 93663.09724 10729584.58 10590506.45 12508393.26 10728435.78 12987453.8
APM 8962083.33 7437028.707 4244748.213 4175855.546 3688215.504 3525114.918 3533739.688 2856319.435 2850395.762 2930095.716 2474803.793 2097926.018 3664932.589 2797955.347 3642307.643 3395964.715 6284939.217 6078534.706 3541075.002 3340525.783 3559184.686 2625039.97 3916696.88 3677498.388 4289323.757 4464219.827 7709272.169 7324089.918 5154844.12 4502794.902 12675531.75 11548497.13 13027601.78 12046501.15 21488103.75 18997705.29 18111527.67 17712116.21 13528226.54 12451644.65 74208.37349 221481.9613 54539.5445 49890.50622 109552.2332 3282038.663 3565079.395 3941436.121 3466243.099 3384919.947
N-Methylglutamine 2485580.283 3129448.953 2259256.945 1939626.997 2993639.54 3156470.352 3921384.076 4753296.449 3826708.166 3923218.357 19429152.79 18697481.74 4409507.04 3183305.626 16260161.28 10518439.99 2464758.063 2422005.966 2450572.579 3410040.816 4361429.593 2823582.199 3281878.112 4252437.083 4987136.25 5564217.627 2996244.24 3366667.351 2224269.264 3114722.73 18018719.15 17450447.38 22387152.74 17361312.65 20629712.68 20278952.82 7649623.258 13643686.73 17684217.49 17377315.43 145996.3956 75491.5102 87587.45043 84095.78163 81267.75715 4367050.785 3242573.783 4113592.09 4840546.971 6717937.986
3-Phosphoglyceric acid 1412303.561 1224194.159 3747247.969 5915611.221 2307597.572 3293069.345 967409.7419 2005281.706 7020532.085 7041963.48 1337599.083 2143032.556 1800859.505 1231912.37 10996211.39 9979046 1567866.984 5808325.047 6053688.11 8412717.82 837882.3719 2318513.03 2403825.493 3231739.48 1798338.752 3672646.065 2377265.269 2969896.479 4682497.075 6515273.961 1540001.924 3143394.219 3721269.912 2324012.298 2067361.007 3125291.607 7061655.104 4526262.015 10965869.55 39166634.73 25217.29014 85793.8339 29644.47741 54788.87415 52282.62149 3280318.001 4698263.984 4250319.27 3085083.365 2385358.034
a-Lactose 9049235.137 6048081.555 2822858.969 1999213.157 3341286.865 3359905.027 1405498.825 2364652.347 1525641.556 3249530.428 2998096.836 2954482.402 4153785.335 4213183.378 1511921.112 1074413.579 2879903.331 4203255.942 1784249.72 1199883.276 1044719.428 1138106.754 1505714.193 2679663.296 3024133.753 3012431.701 10126044.99 6245583.677 3475751.033 2103863.02 11248447.24 8443921.414 23707443.31 24091709.73 19079051.05 16273592.2 15072828.95 8850909.877 14383451.69 10307332.18 62261.13073 41149.58487 47548.61812 68480.12932 27293.98703 3386314.532 3099584.616 2885143.386 3622562.078 3645958.025
Dodecanedioic acid 21803001.78 20661595.98 9737010.433 7975612.355 6369600.254 5990455.68 8360176.518 7957940.897 13446380.65 11248239.17 11972336.81 8171493.499 18357331.38 14948316.63 9276998.285 8819950.303 17545624.22 16250280.76 5152842.014 5095499.249 7900275.441 7320172.827 14121977.41 10419142.14 11617510.98 10477157.72 10460524.01 14036415.98 5454108.276 4763377.727 7033903.154 7669972.129 20451753.91 19137759.31 18143479.41 14766244.59 18175620.23 16017579.98 14360436.15 18700971.06 128588.9127 137234.8641 96289.42919 164609.7276 135239.5621 7072360.568 5472601.533 4869305.565 5254765.259 8031491.932
6-Oxohexanoic acid 3316647.719 4953907.141 4703822.439 5350034.261 6356730.19 6528262.286 5563702.291 6513119.629 5686943.043 5444322.5 4290267.787 4381248.454 7672527.308 7967803.486 1915819.539 3264076.697 5783157.329 6279341.007 5153768.163 5941055.951 2121819.92 5038424.647 4339828.174 4452408.644 8810442.151 10126888.27 9513482.787 8609664.744 7387457.606 7639977.125 3668308.754 4167696.549 8642095.097 12906561.07 11697059.91 9691592.52 11221250.91 9310843.202 2697738.204 2808922.766 41960.56815 3149903.405 45884.94897 46975.21438 3013462.391 18650233.95 17998435.49 17611376.52 17520453.56 19006105.07
10-oxo-8-decenoic acid 5567759.679 4957763.166 4577125.227 4298267.195 6659594.579 7777024.185 2490680.163 3203656.681 2871115.773 3738526.171 4180329.117 2974273.462 4174412.198 3386802.376 6633108.419 6216286.983 3366380.583 2966667.292 3484383.608 3282858.669 2894529.836 2735561.063 4860424.896 4268889.842 11982793.31 10479697.85 12871773.36 7163431.126 4757117.797 2998210.246 7358980.421 8808033.077 17795689.01 20748487.83 12476429.1 5931059.067 8053369.72 8770204.834 3843650.641 3780369.459 356126.1747 296721.8847 458483.1336 266822.682 270422.2788 2863498.573 2809084.671 2694488.812 2682320.986 2791209.479
Resolvin E1 6972280.007 5784295.809 6280632.792 5988285.135 1963026.477 1685108.46 13184526.48 12718555.51 6559054.977 7023363.075 13757286.64 13614823.72 5871898.176 5479724.349 19819691.49 17159931.31 6543803.037 5822763.682 6583702.707 6188223.529 4670820.22 3716835.933 2246922.498 2404163.472 1733859.59 1884115.648 9436316.347 8847487.125 3004251.275 2911714.375 1532951.337 1530688.016 2613685.146 5568000.573 10173966.07 9710723.62 3115608.129 2168570.931 1037382.405 1259748.205 55611.5011 63342.44394 62769.61084 57142.71644 59766.96033 2698769.287 2695833.651 2777059.272 2472260.603 2792670.726
6-Hydroxy-2-oxohexanoic acid 921437.0445 539380.9419 949454.9426 913578.5376 2678242.58 480541.0088 3361492.471 2688655.958 1718531.969 1382528.278 2082137.719 1978279.235 1054047.983 971833.2547 3453943.653 3477860.065 299768.0065 656103.7383 1737519.199 1751045.522 4149811.886 3248440.737 2645615.471 2747406.74 2299642.838 2063398.553 1041763.263 2581124.79 2029857.204 694696.0179 19958662.32 20868509.43 4816783.867 5287916.722 3298850.958 2976111.405 2944978.185 2964320.079 11583142.79 11659088.91 512356.5743 1608473.393 776415.8782 39698.70562 1297404.139 1753405.261 1816565.06 1690790.855 1443458.097 1546546.526
Heterodendrin 4262046.958 3213291.911 2998880.06 2837269.088 6249965.878 5577340.502 3421858.216 2610113.556 3030405.089 3183842.348 2862003.457 2707315.017 6112049.745 4777565.66 3660284.825 2837983.552 4039604.656 3179754.6 2857945.324 2846013.25 2816676.879 2742043.424 2744428.175 2543200.468 4791397.648 4268527.326 4028310.887 3911387.484 3381709.949 2755102.275 7765495.896 5954357.985 11377753.27 9852112.065 19855887.41 16777601.05 12416028.56 11517081.62 12071170.92 11534578.93 47069.91853 44086.38308 47587.15403 46549.95158 46783.27676 2500991.159 2356085.652 2099091.424 2109331.966 2379469.84
. 2921347.608 2659173.996 8866849.599 7680443.19 11058326.19 9075967.19 11377857.34 10559627.77 3175528.035 3166009.988 4085429.203 3831596.881 10961612.99 8351814.645 2342071.758 1963437.685 2577128.809 2872956.192 7802814.007 8150092.127 8327839.588 6936778.737 2856527.886 3110406.788 6163248.984 6324127.111 5982063.835 5853019.814 9554323.15 8116989.456 6061614.142 5947484.189 6327847.126 6834103.801 11814419.96 10231047.8 20221016.69 18459860.81 5457841.557 4944455.786 198143.598 181524.3605 221213.2299 107331.7553 108621.5861 3867398.294 4036989.938 4151215.724 3838052.711 3813603.89
4-(5,6-Dihydroxy-6-methyl-1-hepten-2-yl)-1-methyl-1,2-cyclohexanediol 3562009.734 3012688.611 1704404.749 1466445.968 3824933.76 3260947.203 3129079.678 2749625.079 2106962.838 2343181.857 6787640.456 6742314.806 3971372.526 3570955.388 5758694.116 5653226.092 3663747.034 3360287.214 1538534.477 1515897.323 2324242.928 2080202.011 2342687.802 2287769.388 5396733.263 5420161.002 3747132.443 3714510.784 2102312.325 1655921.447 7902312.981 7954974.786 19801668.88 18694229.66 4941503.27 4913270.815 6940462.937 6603754.111 10086489 9399245.75 43567.99476 45072.50247 45648.85808 56477.68321 44388.96498 3023516.721 2981900.831 2831336.099 3039323.209 2914424.372
4-Methylcatechol 4138479.68 3601736.222 3169286.159 773005.5206 862736.2166 1648760.675 10820890.78 11125370.92 931240.1219 2051563.388 515344.0977 320733.5859 334573.9825 1187844.032 10227554.32 9516001.797 1005235.462 1054918.548 2173689.558 2301476.999 2015748.34 1173040.061 1945524.159 3172123.167 732601.4673 944729.2453 1585709.72 774831.6304 3692207.546 790857.7495 12862589.58 11939045 25295953.14 1787280.018 1819152.289 1940410.161 5298356.936 76194219.05 4783039.86 4959860.236 142010.8313 2007230.835 167774.0232 339970.4617 296508.103 2507837.611 4404794.355 2507837.611 465253.8279 903096.0737
(3-Hydroxybenzyl)malonic acid 16853061.07 13685117.25 9888643.151 8643613.673 7481604.693 6793738.261 7644080.827 6861050.448 9273996.107 9230983.838 7468788.319 7286481.225 15683653.67 13213557.03 9732041.767 8173629.547 8452698.984 8907614.87 3780532.864 3966598.685 8740282.642 7846715.876 11193859.74 11541996.83 8973322.167 8480570.845 9371398.977 9383290.525 5041675.606 4559231.724 11323813 11960792.53 14339760.29 11947751.66 13503178.06 13524227.03 13416180.66 12671354.97 18200000.18 17708494.69 85396.44321 48205.68684 63706.39689 79614.68608 80274.06943 5419358.948 5298467.82 5216558.954 5314046.564 5454547.527
Decanoic acid 2745881.706 2763961.325 3085517.918 3205744.534 2990962.116 2723786.487 2904628.032 3421975.994 3493171.668 2582104.349 3091978.574 3170279.915 4348330.362 4144713.731 4548245.604 3361593.07 3969741.535 4208816.913 3822866.018 3975521.459 2886000.298 3097700.338 3485712.813 2963391.017 2499681.704 2966431.05 3498522.795 3366863.531 3246865.355 3994571.926 2939682.356 3715860.308 4087869.499 4571682.074 18874631.86 14767205.59 5624721.215 4555558.116 8223016.647 6867260.931 2618576.123 2872180.215 2606159.975 3060849.329 3077901.784 9119409.429 8932413.136 9217754.578 9954195.628 9632853.662
MFCD00041500 531402.7363 524673.8784 749208.356 575263.8695 455726.0293 477134.671 640129.31 462191.8098 404907.5181 389659.142 470501.2658 539308.82 553630.9151 419138.7018 22236830.31 20295890.03 391787.7794 312189.405 346810.4962 470343.1397 730411.0231 638889.2186 723863.2671 749560.9151 391006.2596 488890.3654 752801.954 712240.5667 487603.7042 435081.7751 564281.9615 799170.1987 498504.32 400470.2034 655397.4663 502366.2698 510770.1091 414736.2967 540182.3104 575220.3643 591853.48 822827.0368 348304.1441 225193.6472 332340.0667 756719.5112 692380.8034 620752.2517 453030.9967 544110.0165
guaietolin 12367821.44 10991387.31 10862787.59 10964151.47 5634590.371 5079822.081 9595570.04 4995189.771 6563584.376 6640316.036 10074560.26 10425338.96 7505901.513 5681605.183 11782408.24 11107984.45 9983733.365 11550309.88 7133921.632 6252643.097 5015572.358 4059790.152 5037950.89 4421619.935 5222816.017 5760770.6 16828774.75 16725782.82 8105841.697 6229094.739 11684539.62 12440143.54 12199813 11909814.62 12970377.44 16104398.43 17703592.76 14592493.53 12304306.63 10106852.35 321081.2726 224880.0824 252679.1397 265354.569 54103.35947 4731188.254 4677456.323 5086540.084 4512506.937 5213168.438
3-Hydroxysuberic acid 6048153.963 4958900.178 6518359.34 5395178.783 5738020.385 4376742.921 4941331.329 4020442.835 3645880.579 3631662.111 4746516.244 4471524.929 4522600.42 3479650.864 4784387.358 3948199.553 5818363.131 4892431.519 5411771.2 5029850.349 5412645.785 4080002.439 4593249.396 4730993.969 6531848.334 6850328.994 7975640.786 7137241.567 7081791.898 6934691.665 19273787.48 17477527.63 8010295.452 12352596.3 4910857.429 4862775.161 4730456.598 7968687.36 10152514.38 11195918.21 282189.8679 311489.4693 40498.75385 284998.2054 292263.2294 4308804.427 4393154.759 4381565.137 4215969.313 4204115.233
Succinylacetone 4878403.853 4981960.415 8924013.246 5099045.617 4380710.554 4635469.478 12495543.83 14011841.94 2927696.521 3602153.508 10139522.11 18320674.29 2308393.042 2780784.918 11651658.8 13605268.81 3601744.108 3659793.972 5549209.696 4037600.405 7031663.848 3825299.988 5048127.245 3533991.391 5553344.693 5199830.295 6162594.66 5230672.729 3710721.111 3287975.718 9075255.03 10375394.93 7080745.515 4671742.185 4711214.643 5664585.45 9310578.028 9337395.062 7757136.393 7351146.795 580372.2601 1143667.727 723245.6369 803730.1338 945224.7282 3170350.537 3436434.665 3852127.169 6454724.872 3281894.371
L-(+)-Tartaric acid 11149948.41 3219948.467 6181212.944 1154875.447 2022712.051 1428387.235 5044658.757 1428597.664 455070.6452 1814852.96 8192585.785 2829258.551 6861448.023 1501822.28 6882987.687 2786252.261 877782.0624 2120615.558 670854.102 1300511.37 5275774.758 3044809.085 1651669.224 4975980.88 3156871.536 1917145.687 7347644.753 1651567.765 6546172.069 1476419.31 20447595.2 22456403.82 20513564.2 20815759.61 1165425.794 16248183.01 11313940.73 11419946.63 10535474.19 10745719.71 1837567.529 2035288.191 1741529.678 1848791.39 1724791.812 1446059.177 1802686.066 2156796.115 2021466.412 2008269.418
(2,4-Dihydroxyphenyl)(oxo)acetic acid 7358384.578 6212136.942 10635545.17 9255149.19 7826279.629 6913564.86 6103900.539 6484098.999 5608500.548 5624927.715 5871238.218 5912271.374 8562696.372 7752605.092 7657463.205 7282929.825 7000753.662 6301066.222 7643241.187 7186487.024 6580975.789 5690495.822 6533690.558 6595019.776 6755243.12 6639445.898 6356831.177 5671154.083 9036235.082 7666376.783 15132368.18 14004939.09 16456722.29 17565905.33 18296012.34 16508472.76 14261621.2 15023864.38 15011704.52 14138646.46 51220.31515 37249.29673 38117.86228 36800.22039 38089.70079 4711684.078 4675950.041 4379328.133 4377254.108 4445471.964
6-Methoxysalicylic acid 13642881.7 10236439.4 16264038.14 14801081.11 7876847.38 6179687.777 3940340.163 4018555.585 10304094.57 10427620.79 10265591.96 9097890.434 3575051.742 2443927.628 13166575.27 11335502.56 9164144.778 9146780.572 10218353.93 9011195.143 343541.3003 213202.0912 192167.5178 454995.8621 4568052.389 3815499.105 22765247.88 22006205.91 9009358.277 7486770.677 731675.4047 678672.2016 5795048.463 6272010.667 4610510.912 4746846.678 1304598.292 1401766.142 1150265.9 1607362.13 371694.9011 222904.5835 283929.0668 247598.9343 248730.4492 257844.7135 2808082.417 219002.1694 2793058.536 2947238.297
Glu-Met 5750895.566 5730402.985 4908788.12 5330921.775 4883146.345 5949296.686 3150332.593 2576420.433 3826685.055 3584354.445 3080975.322 3039444.567 5949564.236 5220487.328 4603506.474 4661775.179 3135913.404 3454419.098 4614201.951 4928236.518 3476237.282 4132035.999 4774906.249 4695702.51 5706292.238 4635507.733 4812660.044 5155937.291 5240366.007 5569846.015 7557479.509 8326349.512 16519126.67 15639996.78 16846003.87 14746608.39 16259467.52 15495640.26 12520956.63 13572651.96 34996.50487 28060.17806 35070.85154 33251.19055 28366.90656 5788404.025 5408619.399 4954062.66 5182487.543 5613307.008
2-isopropylmaleic acid 9035729.912 6955242.937 6359757.992 6047046.392 7879999.829 6904842.999 8370301.292 7747321.486 6040942.039 6107589.524 8573350.665 12036981.79 7136440.013 6148546.965 8570825.694 7687190.35 7460255.454 6705548.906 7382880.688 7108097.643 7414874.818 5508584.597 5894431.408 6498723.942 8770165.966 9352094.539 7271938.986 7038920.312 6185095.141 5405704.094 18143820.95 16907334.18 17547326.36 17584061.18 15315310.29 12512500.45 10543535.69 8349440.862 15921527.41 13767013.73 689605.4859 1227882.883 868889.5679 1165207.396 1047601.198 5214579.851 5313200.103 6152127.31 5935485.124 5975047.831
1-S-[N-(Sulfooxy)propanimidoyl]-1-thio-beta-D-glucopyranose 7080061.978 7725187.372 8685168.589 9189723.605 7845656.043 8279331.159 7648177.135 7961377.775 9694983.128 8863242.218 9438027.22 10111810.62 11969592.95 11093447.4 10297452.54 9557477.367 7961839.851 7755082.257 7979233.286 9103919.098 8154916.408 7783141.599 8274295.716 8577158.916 10418965.86 8992034.066 6875345.836 6583519.768 8591085.874 7932303.958 12456307.51 12804166.56 6524690.242 4700732.362 947518.4952 886983.9558 1476437.775 1055253.216 6507558.445 4035274.985 30824.54037 113893.1178 33927.91554 49315.31178 64147.81834 7043437.87 7478953.086 6949784.24 6604064.096 6643869.941
8-Amino-7-oxononanoic acid 917397.7251 588879.0067 406233.5622 595358.7794 2752723.456 2081988.781 473370.6852 529002.7059 198665.9506 235034.5649 450470.3372 343213.6694 356193.7502 209539.6169 568609.5407 465348.5069 291686.6977 305061.5975 3585645.61 3795462.376 572477.9181 138856.3801 309367.0279 308968.5104 4562781.219 4023965.821 3524978.38 4270072.535 4097311.588 3889508.54 11566981.26 9789570.228 17329811.87 17771873.41 745165.6751 1170903.285 15649750.55 13553916.48 644426.3222 1457632.888 99285.34598 134080.2194 104971.6689 121467.4263 101700.2675 1688527.536 1663769.976 1619363.218 1434417.677 1675060.609
Salicylic acid 4157439.975 3123086.211 2995137.939 2766627.062 9860135.552 7983599.486 3822279.039 3608594.442 2740274.856 3584400.383 3046175.129 2178951.111 2799696.653 2621008.703 4340213.118 4208615.471 3124682.317 4136642.48 4516212.047 3448648.227 1851654.176 1509970.444 1993478.786 2690865.01 4335691.077 4512215.725 7942896.711 5565282.927 4340680.771 4109826.238 4476992.001 3766579.023 16798763.31 16287192.55 9242654.639 7864521.159 11587951.18 15093178.55 3376419.396 3109880.506 166672.4773 799408.3879 302497.0223 41032.61291 44248.25166 2880731.475 2902840.136 3242086.897 2569346.245 3196818.621
Methyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate 4911200.718 5022667.705 7974637.219 8225673.652 5544410.38 3423427.389 3853539.64 5583381.988 5563599.609 5698145.974 5848067.037 5977940.337 1176552.809 1165941.637 15936170.24 14857138.77 7065496.584 7044068.046 7815206.151 8725968.704 4348854.303 4164059.807 1980751.707 2004589.036 1274024.922 1759525.875 9933836.593 10433253.52 6226300.155 6910075.389 1222904.652 7139650.607 5974257.189 10044937.51 8118012.276 1364852.98 2915071.19 1498365.799 5808441.623 5881061.574 26863.97719 218552.0637 168584.9997 231434.449 229236.6004 3308698.633 3432783.468 3202905.007 3528934.634 2979199.228
dihydrozeatin-9-N-glucoside-O-glucoside 2339905.662 1731377.628 478997.9832 431614.394 891727.8604 334709.0124 317173.2113 239539.4043 139617.3334 118328.9372 705398.1413 839969.5469 887419.81 552591.9624 454550.6101 492689.0041 400329.5222 309401.1607 264748.159 371359.7545 362645.5594 356940.1126 386038.7944 516317.7273 2608590.815 2267836.608 3765449.902 2482148.979 1435306.871 825705.9385 34401635.27 35242004.09 63180069.55 44694560.33 7800681.861 6032382.877 12918843.79 7904692.825 2068795.81 1503764.782 99435.91081 33717.57435 1933321.643 103006.1644 50552.14569 188903.8798 200107.0852 967001.1911 195283.9059 211205.9889
2-(acetylamino)-3-(1H-indol-3-yl)propanoic acid 8217463.491 6538464.062 5116028.399 4559335.857 4112439.658 3815597.31 2215020.189 2021939.349 5674061.557 5688665.211 2888825.832 2781971.168 3905541.016 3482902.946 5581449.419 4853344.733 6637336.802 6250905.572 4154541.773 4140538.62 1686778.041 1878744.17 5129224.972 5564545.562 4120285.556 3911166.897 6062279.24 5793645.177 5242178.217 4428343.238 2180284.724 2430268.636 5722027.49 5732180.405 16853916.21 15066447.19 7731952.834 7012106.731 14023317.24 13787092.43 42014.57738 38524.11207 41838.40538 40607.63572 38510.60781 3100205.031 2950679.725 2865957.264 3087042.86 3166605.948
4-Hydroxynonenal 1400938.434 1096407.02 1402157.283 1203268.515 1541545.718 1125674.385 1481636.832 1569511.42 1955887.105 1849788.081 2646201.864 2680068.066 5048450.007 3920010.197 2666428.971 2072502.226 5155926.041 3955074.901 3940409.463 4182671.62 1339195.643 1305780.361 1580022.654 2002525.29 1091688.089 887472.3106 2448010.31 2046255.599 2031697.34 1404128.396 2077504.718 1861192.731 2786454.834 2796774.892 10882909.5 8945767.245 17998549.01 14516814.38 4940351.917 4234606.652 739458.3581 1050375.582 966746.6338 963501.9402 758913.6077 5642332.839 5383749.217 4474409.144 4596515.975 5136469.324
(1aS,1bS,2S,5aR,6S,6aS)-2-(beta-D-Glucopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl benzoate 3248711.364 2959923.35 5780680.469 5243703.046 796420.1482 595997.2622 1336244.763 1214726.693 631379.646 736867.5833 13353000.24 13907856.77 105887.9651 69938.39352 756853.0567 604571.3743 1950188.946 2167876.707 1873154.98 1989387.089 915772.0855 813479.5535 142083.407 95012.07707 253996.1034 139855.2762 16653574.57 16234544.99 13250677.4 12961333.66 1339635.55 1840240.85 817245.9745 765659.5311 5176136.054 5675544.387 1266053.718 162914.9674 946635.3168 903049.504 44947.6883 52564.69981 45865.92003 48009.4809 49164.83748 1669000.108 1686724.695 1731035.5 1722931.603 1695196.121
N(2)-succinyl-L-citrulline 384849.1918 350873.6249 281964.5048 262823.8428 284228.6707 459023.1404 276136.8928 293127.5148 251792.8063 302253.4505 335263.5132 440716.2743 829284.3928 702815.5422 1547067.701 996896.5022 411179.4242 424403.5283 689870.2861 844688.1577 337716.8367 477183.0804 360254.785 336039.7886 333985.5075 278752.6038 577462.6741 323873.2899 1044535.637 1348625.838 972681.1849 1633527.773 1969624.751 3403714.476 1311845.1 4454273.232 15021664.49 14766984.31 1805158.347 669029.7822 64746.94967 49981.53906 59015.71962 56147.35682 53324.6228 1180607.522 1284293.76 1312946.553 966358.0938 1068105.261
Phenylethyl alcohol 11994638.8 10176570.86 1409741.056 1539538.305 3530236.896 3013614.272 1672604.573 1592073.747 4199000.529 4063317.393 1897095.851 1475666.673 596437.5177 467892.0699 7156962.049 6768056.592 16145100.38 14994846.53 1618732.712 1490703.727 3349486.974 2782769.989 4531483.183 4342333.091 5056594.96 5023809.959 758685.7178 545142.7768 1354751.747 1057222.136 1083608.503 1141133.096 5388293.818 5180451.658 952078.3952 687768.5654 3713112.138 3796016.79 552719.9416 522036.541 43814.11887 106580.8703 114630.3748 110770.8479 128224.1456 1736466.979 1631934.091 1640772.033 1669055.725 1851063.764
NP-021797 9767898.178 8040233.232 9254007.595 8300473.439 8525880.485 7441325.033 8249311.119 7625631.839 9012169.723 8778266.503 1940048.351 1843285.9 4562796.674 3884729.92 2275421.26 2224713.648 3432770.195 2963437.293 3495105.131 3569609.669 8981336.612 7864333.565 8601166.967 8455463.158 7633293.934 7444473.662 16127153.05 14914230.71 12944649.08 10763199.42 2755016.053 2721288.325 3639217.602 3521122.735 3688899.152 3575812.124 3132588.012 2726240.198 2586313.531 2440644.805 1968025.786 2158925.682 2104330.655 1878184.795 2036411.858 4282840.513 4492935.929 4733210.441 4325334.718 4308352.437
2374 6347988.173 5099169.978 5063846.655 4467423.097 7399869.34 6082131.764 5219372.02 4322471.409 3743129.099 3570716.406 6437682.471 5843308.704 8894588.091 7421544.444 6582510.758 6310986.398 4872876.838 4842611.842 4550355.087 4140733.189 4719184.5 3484576.634 3793660.795 3835199.972 6847061.123 6986845.914 5539572.842 5026973.803 4211681.496 3763629.462 9449102.573 8472141.762 16504307.65 15650085.64 11348432.24 11776168.67 7964703.947 7678982.38 11320118.97 11371024.67 73169.55698 267296.4634 310209.8882 356437.5661 241285.887 3660306.932 3698683.112 3869637.903 3378654.921 3780753.365
5-[({(2R,4S,5R)-5-[1-Methyl-3-(2-thienyl)-1H-pyrazol-5-yl]-1-azabicyclo[2.2.2]oct-2-yl}methyl)amino]-5-oxopentanoic acid 313568.6126 285219.6068 696347.2439 624756.7055 202472.8172 261463.0291 1310361.559 1131916.274 2780288.846 2974310.877 227610.3441 342616.3078 202127.5511 192092.766 557208.3527 400161.614 198073.6376 198624.3481 481355.2332 444327.326 1462948.521 1275288.936 15573693.88 14039416.74 2661611.391 2252357.138 214949.6389 216818.9331 1228942.927 983116.353 201294.1833 203906.4572 8837877.167 7430615.099 922263.7744 462393.1968 2616929.345 1741177.897 468455.9086 446875.8146 168336.1025 165912.8153 179945.4627 171538.8393 165549.6332 714803.3483 776393.5722 803514.5784 720798.1182 680960.7722
2,2-Bis(hydroxymethyl)propionic acid 4449821.408 5597551.218 4212520.88 5564770.63 5021423.667 6329759.178 8642721.271 8296134.923 2092077.847 3839020.505 10741656.7 12906758.86 1841894.31 4371712.623 4823351.795 6398565.677 5461002.607 4138763.874 3241141.249 4677454.482 6613216.681 6287195.923 4818164.566 5670610.774 6925724.111 6871155.08 2623845.39 990514.0347 4193055.86 4013925.043 7220574.886 6698309.47 16815906.3 14198826.1 1850482.988 1697667.318 904868.1297 13491082.94 1964727.784 804761.1483 229179.3006 453523.6836 213710.0548 333941.3631 305716.3077 4660573.732 4644750.214 3889730.742 3798351.852 3540437.564
3-Hydroxy-2-methylpyridine 4653215.103 4124722.168 3571354.952 3383858.246 3959919.964 3801863.213 836265.6303 755610.0295 3374076.036 2482048.712 510860.8398 389346.6296 4058826.389 3283291.448 3383081.766 2990973.474 3443651.885 3371975.323 3392602.158 3248840.77 484380.2858 277880.6781 3257330.971 3161849.298 3994572.203 4045522.086 5130810.382 4888685.849 4407415.356 4560523.046 2289771.123 2105335.02 12898578.8 11795879.1 15226075.65 14536041.74 11922897.57 12264150.37 9047656.344 9541130.947 103108.403 73432.8937 90138.57319 86070.35142 80416.77394 1988292.314 1855443.114 1783143.609 2078236.225 2078189.375
1773648 8894934.243 6680754.948 10931966.73 9607408.053 11055780.83 8218206.773 9499461.841 7849165.307 5826544.564 5318477.076 6040838.151 6580872.625 7522748.653 5561914.478 6613205.411 5921502.928 8398326.862 7687926.461 10619704.05 7645203.069 7416127.683 6062382.518 4168847.661 4664131.12 11158962.83 9593197.856 7764260.078 7193140.529 7361018.062 6913944.13 14449318.2 11722173.06 12289137.59 13406332.27 14607412.84 13986613.03 16085781.48 15148605.55 12348969.24 11081794.24 116635.721 251979.5923 1140845.825 315369.6563 126759.2733 4491112.691 4364880.751 3818324.573 4579077.855 4079283.926
Matairesinol 1718974.969 1434897.74 2988689.672 2611212.756 714800.8393 596111.9712 15986329.36 14308976.75 1936328.646 1741044.949 7577026.278 6738090.573 303579.4659 239218.3541 5466142.381 4830765.957 1529277.003 1405597.473 1614887.094 1538059.904 1377563.928 993779.0699 499993.1868 426340.2142 177375.0735 141497.9168 6391047.708 5689290.41 1900308.64 1630709.269 304429.3463 266206.3366 686136.6571 927502.961 2081357.45 2148289.935 674895.9696 481781.7427 216813.055 560169.3422 59964.16807 64962.66863 63245.16716 61550.20792 60687.24804 1148760.721 1090851.508 999510.2848 1105718.483 1118964.361
Protocatechuic acid 4851461.042 4257511.609 4919006.637 4466275.26 6199728.18 4452317.719 6252746.548 5663961.812 3347558.88 2887763.457 5524869.026 5785600.355 3446745.635 2739063.76 5448723.243 4652861.708 4194539.873 4355298.895 4132047.787 4252859.961 6052834.622 5098997.527 2818714.977 2876456.961 7307704.271 7170083.634 5196435.847 4705428.485 4631652.728 4342451.385 10498637.74 8576483.166 12527446.47 15749808.77 11198607.28 10052630.99 11082467.82 10367531.07 6617192.378 4345672.09 201077.1543 248509.9759 62602.4074 236836.8171 45427.48852 2590834.068 2662848.274 2888161.454 2775753.79 2782890.231
Glycocholic acid 371026.9929 226224.8681 189683.2927 248875.3524 157922.2513 80914.39121 111449.0042 142732.574 783126.6373 608941.28 95771.59643 94920.25672 140108.1088 110243.4902 224578.0753 203252.0962 224675.0395 155664.5174 161904.8049 151924.8869 79726.34826 121821.5873 1320342.458 1252817.752 196404.3389 96735.35371 666014.4996 584507.7155 529385.4365 443907.6131 127328.3665 147206.8834 3646132.797 3835034.236 2469503.311 2393499.458 5055149.861 4334691.457 16097096.78 14240417.12 58108.76768 62304.78132 60107.87993 59416.35029 90121.80593 991402.8749 1067920.076 1215774.925 1135544.553 1049546.701
Norepinephrine sulfate 12738722.38 6810931.712 4362241.169 4431303.963 11521176.66 6634793.631 880174.9768 778951.8671 2025318.528 2223910.284 430510.9553 324315.5427 5005752.956 4896052.581 1842315.263 1874102.644 8351047.642 5423064.325 3472293.062 2388217.164 5500565.744 2092565.11 2897308.776 3842533.728 5606618.783 7421546.114 10303601.4 7752150.664 4823313.142 3161780.061 4561397.12 5235222.032 4196667.762 14739468.82 1126605.097 11870505.48 7712407.837 9944501.348 9394141.504 8382556.287 63915.59768 78489.44636 67851.24325 68444.67477 74839.38187 3154250.677 2926152.24 3599143.376 2948470.597 4012005.662
D-Erythritol 4-phosphate 1267896.477 612649.7576 1414465.805 706211.335 665196.2667 229498.3327 598106.3823 217747.6253 224305.9316 261507.8672 781578.9002 390282.5217 359912.0946 204681.0985 561161.2856 204263.0936 553918.1517 737538.0254 837561.0426 960804.2721 497552.7629 159808.5853 570472.5096 474885.4498 783251.7494 937153.1648 957304.6531 749643.3726 1854881.386 1597447.973 4753883.746 5122274.727 10700894.61 9121322.958 14687374.68 8514667.322 11174573.9 7607654.526 11093816.8 9760476.286 45996.6317 79150.43711 30116.84333 60089.26354 47006.90743 234933.322 260564.2044 883821.321 1189867.646 858277.6749
N-Acetyl-L-leucine 645683.3546 540424.8455 632186.5555 503180.1035 279100.8805 788698.7738 315432.372 361731.9178 230033.0072 307579.8692 315962.5099 527352.904 287870.4917 402910.3181 390214.6116 330395.1729 208323.9943 272608.1699 3061542.094 2930946.19 813474.78 679193.7339 339931.1013 376441.5867 874394.4274 970571.4416 799024.5394 679293.0606 295421.7298 489290.161 13261768.69 13038513.6 10589510.85 10511294.52 5488871.731 9891778.41 2625638.023 2385899.822 2048038.02 2686238.07 42484.48945 538089.2297 137510.3256 170883.7513 339515.0069 1821785.008 1797934.877 1834807.983 1678518.031 1886823.997
Prostaglandin E2 3263294.866 2467379.925 5537304.521 4901975.036 1394645.366 1260427.195 10022566.77 9072010.501 5469629.731 5480348.638 9693793.249 9030455.73 646506.4847 580362.4762 12478157 13487538.75 2206212.861 1974836.348 5088376.339 4956941.078 1879287.476 1360798.662 1197364.385 1259044.821 847565.4395 751271.8749 8219723.467 7865160.233 4452167.512 4046870.219 528492.2125 515222.4695 4278816.325 3808717.905 3132195.377 2569956.101 2085590.542 1586973.561 1531241.979 1563712.855 60383.23911 69143.69544 67219.61328 63571.52907 66464.99509 1799743.18 2028317.887 2442708.982 2163901.16 1943589.094
4-[(E)-2-{3,5-Dihydroxy-4-[(1E)-3-hydroxy-3-methyl-1-buten-1-yl]phenyl}vinyl]phenyl hydrogen sulfate 632174.6747 467605.8519 1844439.438 1626168.746 316914.777 144010.9901 3087387.504 2970563.537 999155.4419 1041413.094 4192018.002 3783399.039 2223641.137 123405.9429 4772926.601 4222538.01 576800.4634 433084.4427 2088372.796 1941381.633 454890.6089 282291.8129 100034.1647 123390.4866 147156.0452 2810615.176 2265815.885 2287161.62 883535.5564 732565.7666 269687.1387 165169.7488 1006130.902 786220.0667 14081483.09 14119356.09 14010993.52 159382.5683 12330977.22 11499876.7 55381.01931 68333.04107 60965.53623 61546.21003 65730.1077 308103.0958 319495.9465 346395.1669 381272.0258 315669.8003
2-Benzyl-2-hydroxysuccinic acid 12202705.37 10509596.24 10202782.76 9169743.109 11248692.79 9720710.681 5399203.384 4988889.265 7413655.482 7498138.063 4724508.363 4751395.143 9917525.842 8000983.739 7194063.819 6129867.681 6097926.462 5851204.128 5205305.344 4952960.492 5812485.259 4983312.829 7592777.455 7869242.506 11644450.41 11763338.57 10876299.92 10871529.26 9223712.557 8143255.037 12748089.5 11816334.35 12665984.52 12389134.9 10395389.41 8932957.333 12280466.67 13182492.44 13813398.84 14094669.05 47098.84664 187890.2522 46314.24294 46342.0326 45027.92781 4813283.361 4719153.52 4727307.851 4933395.418 4905563.402
ZINGEROL 7629116.427 6254351.568 3519469.875 3017782.313 4794672.074 3947011.449 4064702.955 3869122.861 3434296.449 3615516.564 3964164.549 3375606.755 4040191.778 3924328.514 5832844.26 4844472.641 5717469.672 5135610.684 2715660.871 2741928.658 4332673.569 3644489.536 4105694.64 3810199.383 5427834.497 5403115.305 6429424.947 5171585.978 3320608.437 2760540.402 6057120.467 5831713.57 13677441.72 13110169.99 12138362.94 10760096.37 11031445.57 9468479 9201848.369 8942670.989 190544.4895 39568.04437 159604.5382 195348.2984 168999.2172 2902616.539 3140124.304 3364172.995 3114225.22 2901403.385
Methyl 3-hydroxyhexanoate 8868218.662 7228018.613 6394613.131 5785685.137 4840473.301 3572846.062 4219361.413 3860120.797 5733737.68 5542941.361 6304589.616 6156781.735 3087673.565 2479794.627 8455155.494 7437782.091 5677388.396 5292562.628 5271715.863 5976459.477 3839131.681 3882198.362 3645073.033 4146290.638 4126563.261 3620348.803 13430145.03 13248292.22 9543575.895 8303970.69 957470.3398 1492765.994 3699982.863 4099313.823 4228959.226 3040717.751 7487770.072 6721069.614 1276229.168 1504937.493 154607.3749 322216.3081 171730.5362 169028.0814 187713.2225 2659878.491 2562334.478 2230987.24 2519737.976 2403938.881
12-Epileukotriene B4 191813.6633 151789.6448 1187993.733 533134.7634 128339.3024 99299.25055 9823152.903 10156876.6 563090.2764 632365.4032 946913.9471 706407.153 85747.92516 88624.69841 13287424.67 11642490.6 115136.7774 87412.24618 1202207.749 1082235.86 406599.2793 358737.5877 96225.18226 150928.2388 92181.82604 89598.27617 1450175.31 815875.9926 644342.3017 610653.8018 88459.27792 89287.45609 462565.8995 474591.3008 124547.5419 124291.7405 144679.7515 134458.1129 98596.65602 96830.43185 81329.63821 74108.71738 86477.15504 76007.35508 75252.72397 1115245.557 1123078.452 1490828.592 1121966.414 1475261.349
N-Acetyl-L-histidine 4725027.112 3692853.395 6380037.091 7533831.761 7915574.742 6783129.458 4098076.282 3487946.215 4946188.274 3409359.282 5206735.808 4454386.368 7411145.458 6199493.727 7041790.518 5949890.844 5442380.603 4882153.898 5248840.477 5671793.288 3138915.583 2530368.421 3731208.607 3252564.465 12789884.1 10355301.78 3440623.359 2629234.727 5353167.581 4568322.065 7024110.035 7872369.798 8990170.96 10105003.91 4200901.736 4422256.566 9003766.659 6901943.895 10451168.69 11217379.33 42407.25647 56434.89627 72378.92623 51456.68072 52200.61902 3826655.73 4076275.317 4350050.044 4441666.706 3795681.666
3-[(2Z)-1-Oxo-2-buten-2-yl]pentanedioic acid 3950174.954 4802003.662 1789133.498 1550606.987 3310222.123 3766414.032 4465961.586 2892977.441 1491207.591 1402940.565 1476132.951 1652470.967 3876031.747 2029757.898 3311075.195 1971043.072 1397515.265 1166530.384 2231538.811 1778866.555 5185786.52 3815851.879 2404280.472 2591990.613 4971374.307 4365167.704 2284727.34 2230961.111 3306797.764 2347998.908 13551312.58 11748441.17 14130032.25 12965324.59 11713424.3 9378612.355 10697483.94 8508966.254 10338662.9 9149086.623 853878.5402 562025.0305 691797.2732 727783.2953 525384.5661 2822907.596 2892352.898 2705423.598 2250184.142 2310583.965
2-Hydroxybenzyl alcohol 1839966.612 1685764.685 2281459.06 2095206.114 1735441.29 1368472.02 5597224.188 5101547.95 952354.7132 1241750.36 11808459.56 11149256.98 317724.8761 328554.5088 13979196.77 12147338.21 1925437.12 1838042.629 2061988.043 2416068.652 2494850.115 2486993.108 988939.0276 841790.072 863976.7284 892732.0881 3578521.836 3185365.582 3017563.821 3134253.932 1604985.923 1561635.224 2763994.455 2799911.19 2824074.508 2897921.288 2503723.641 2234478.178 1660605.841 1383952.164 187981.3522 32757.83784 211757.9014 210519.0697 188037.5661 1497501.704 1403746.967 1302648.746 1359901.604 1459335.529
(Ac)2-L-Lys-D-Ala 4551558.595 3157241.113 2936562.421 2766411.615 3182309.841 1245168.819 2064374.023 1825163.616 1759576.976 1748920.701 1965133.845 1855625.429 1460857.518 1173279.272 1670172.971 1681092.886 2903211.739 2427188.432 3404974.998 2208664.446 1969680.994 1258868.841 2046725.664 2228621.7 1613198.322 1943657.036 4951159.118 4319007.993 4380740.499 3533385.008 5300662.849 4553637.478 8560674.223 5371153.563 11424437.65 10280111.72 12035266.98 10283898.38 9173361.407 8530388.659 41509.17361 34103.4478 39108.7812 36845.57976 36281.77913 1684370.462 1733338.903 1922582.504 1666430.376 1838543.188
2347 2411153.402 1821361.659 3676264.032 3981878.126 4325882.835 4484255.283 4425236.507 4665242.63 2032805.412 1896478.792 2899179.529 2901128.944 5209454.673 4520885.637 1244909.088 1091811.19 2412591.022 2350465.752 5649341.736 5632379.627 2558372.314 2218519.806 1281352.752 1294235.975 4287640.054 4305400.75 2602328.89 3965390.225 3764127.215 2799322.909 6577275.984 5971446.93 5222924.614 4949088.903 4766434.17 13799243.87 8019007.439 6337853.569 5003684.495 3579180.668 55563.74018 74187.96462 47285.36334 80752.37557 60856.90037 2365960.39 2444649.598 1796525.801 1860744.644 1980844.209
Glycerol 5-hydroxydecanoate 3522067.128 2962878.766 2036662.408 1817455.557 3593262.714 3371960.96 2380504.269 2141053.94 1680470.995 1539738.88 3061809.348 2844661.07 1989471.963 1833033.513 3920731.374 3789788.84 3325864.605 3041522.692 2848747.931 2737986.711 2371428.734 2035929.836 1802155.68 2003302.799 5438432.837 5249933.185 4542522.925 4560971.374 3288392.08 3056234.661 12682704.75 11962104.67 11200207.17 11402986.01 4794926.479 4435461.225 9547127.732 8627814.902 6457848.613 6570014.641 59632.6215 48995.75254 52206.32597 48988.52017 49270.15983 2871144.886 2807763.631 2737963.975 2764839.775 2865452.317
HIL 4704917.888 3532318.588 4920063.569 4414286.829 7280708.892 5662323.804 2841182.442 2401425.056 2937684.465 2870710.885 3612401.018 3479923.551 5183250.922 4548127.125 5103097.771 4647052.955 3913398.222 3468492.448 4235984.345 3893927.627 3154433.501 2336036.759 1985609.11 1870706.481 5428623.268 5152890.6 3220166.655 2899158.54 4511116.807 3899135.054 2285748.606 2172080.405 7305423.663 7588691.187 9944258.965 9733884.349 4723486.381 4187449.402 12343183.86 11078667.34 31356.12062 43654.06479 34754.83807 43843.38918 47451.72498 2773076.632 2730090.982 2731192.76 2618230.559 2814669.007
Glycerol 3-phosphate 673498.531 492816.701 1360228.145 1232680.066 1263969.805 1219852.517 1502675.51 997496.0682 1073709.904 971562.7528 1757194.818 1429183.631 1767932.637 1451321.134 1764865.294 1722586.866 705091.0781 604852.8977 1450826.097 1302553.832 1111209.1 749516.7948 1198069.523 1154532.883 1600808.337 1224817.051 981721.2575 800009.0606 1183955.288 1117378.934 2454571.521 2530780.608 2871607.508 2166145.765 4544062.906 3253463.984 3391686.854 2752608.595 2856614.78 2925611.593 52053.2986 25171.95718 27529.22772 58577.93511 82173.13666 11039967.91 11770879.73 12367167.47 9654758.466 10880745.16
(8E)-10-Hydroxy-8-decenoic acid 5563830.328 3739789.347 3441856.252 3172594.299 5994789.65 5012486.552 7527554.046 6453442.346 4105925.756 2455384.713 1673696.086 1479801.122 6143101 5092165.6 3333053.213 3053752.269 2417328.009 2383398.406 3686487.211 2358750.4 8501172.888 4833681.317 6481171.643 6639865.875 4986111.716 4629918.502 4074781.657 8804218.325 4723804.914 3073242.812 6920202.354 7003014.619 7346309.476 6108985.886 11825932.39 10445015.89 8234561.559 9954308.892 4583073.202 2886761.053 443712.028 167499.669 494896.967 259613.7706 359608.7899 2421067.359 2186703.589 1827905.562 2610370.056 2308579.824
2-(Acetylamino)-4-phenylbutanoic acid 1189162.468 1073353.637 852638.9206 661074.0316 1082553.891 858017.1361 761761.1984 489047.1621 476159.1842 468156.8044 548613.111 789665.9375 549556.671 445769.8428 567102.437 482557.9067 440148.7185 312717.1947 1336808.416 1042010.602 469008.7443 593779.6134 857508.3437 998310.3824 1964051.04 2057422.952 3503124.057 3257888.445 1562110.788 1375927.245 3375477.505 2168488.368 6720334.73 7478424.333 3697787.21 3158358.331 12178241.62 10634152.22 11546162.2 10822859.82 46874.95884 49752.68863 47924.88349 50577.09616 47770.52898 1025611.908 1119066.337 1345663.588 1376674.256 1143628.254
(1S,5R)-5-Isopropenyl-2-methyl-2-cyclohexen-1-yl beta-D-glucopyranoside 2964232.019 2787737.777 4516652.857 3560333.095 4837289.467 4711668.447 1334712.326 1087132.53 450212.6345 443936.846 1893638.194 1800452.274 3300110.515 2712179.066 1463674.088 1363449.97 1549462.934 1389745.973 433769.8355 490911.1745 1346645.063 1070079.788 961284.5031 1036610.445 5844082.808 5744679.241 1929155.787 2005260.267 3177730.41 1984189.92 5949525.341 922839.7786 10506687.91 12208246.15 1163244.198 257455.7983 8165964.131 6564434.819 327742.0471 121121.3426 106365.3972 74580.3995 97710.90806 85373.10248 76108.8922 925155.971 977524.5249 843601.8454 1223792.745 756979.7261
4-hydroxy-4-(indol-3-ylmethyl)glutamic acid 5260526.555 5332267.105 3959175.162 3723546.049 3884171.97 3622416.545 3510773.582 2741228.945 3522244.744 3575380.479 4212766.292 4323384.555 4751391.848 4257821.297 4373077.784 4011642.433 4589380.298 4259471.931 3596516.802 3680022.672 2989995.296 2552321.349 1441030.824 4674603.207 6070610.63 6324762.46 6757033.04 6520595.617 3845819.29 3490201.735 5187072.026 5605144.522 9310982.813 9081738.729 11203987.57 11553387.25 8306789.273 6771103.758 8029275.428 7611347.196 27811.01235 28574.26682 28482.87505 28082.12267 28207.5506 3726292.762 3623452.614 3433212.414 3554911.951 3644364.824
n-heptanoic acid 2980829.775 2590787.238 1885500.941 2683056.77 2432731.483 2809624.174 2495421.698 2578304.906 2693775.455 2981898.915 2891163.748 4196452.084 3737881.295 3521857.509 3257963.496 3615491.443 3470424.435 3636652.09 3339826.488 3950971.539 2912307.041 2712820.474 2950595.632 3103953.729 2251978.677 2911998.561 2649580.074 3349548.155 2618044.899 2603066.014 2731248.532 2928732.963 3370027.052 4106187.236 10525036.43 9596069.4 6709755.283 6493255.703 3752891.083 4306342.403 2526419.282 2484739.913 2522842.342 2345683.355 2292044.836 5588326.95 5903847.202 6310304.846 6000287.405 5733072.116
MW5143500 5714554.655 5323343.436 4748325.475 4637104.858 3396556.647 4066817.036 3441762.037 2974644.997 4282508.031 4334461.021 3746334.811 4331988.736 4067451.059 2805177.919 8265465.034 6215522.817 4941610.624 4699188.636 4121127.172 5201142.393 2928604.412 2887286.756 5791550.918 8712445.386 3419799.756 3466016.884 10823349.66 6730397.517 6546903.522 4234543.319 10801311.44 10962552.65 5008851.587 9573509.078 2952372.163 5883379.793 6053678.497 4620841.736 5803799.331 5596782.776 148443.6382 35603.2461 136938.1901 39401.26185 155201.0212 2699782.069 2487026.286 2424892.655 2856517.619 2893660.412
Succinic acid 1957931.741 1177222.176 620569.3307 472295.2724 652799.4473 519008.3887 5451898.953 6075125.215 498964.3892 409806.0861 497615.3142 438663.0489 989795.3331 265699.7303 2643216.195 217001.4674 2669633.532 663897.0806 373182.1715 450348.7339 364148.8723 256619.1575 1817899.049 1214332.865 4120849.754 1273229.514 1329296.448 1254699.316 760209.1736 3173150.824 15356400.53 15519432.33 4994545.157 4559187.54 1131477.185 868833.2485 2642324.1 2512152.957 3543626.701 4423728.647 42245.90831 32766.52748 32209.02003 75678.51604 69251.37436 1358516.883 1338196.324 1322511.589 1662523.502 1513574.748
(.+/-.)-Tartaric acid 1268858.52 1687202.563 1376989.275 2248186.463 1481945.584 1849549.283 1987979.973 2010901.286 2698621.999 2474379.437 1002266.645 1151807.219 1248843.725 1995928.757 1195260.337 1955924.129 1143572.52 1143394.679 2542685.294 2867337.307 2160630.107 3343612.608 2764461.699 3316807.874 1476418.492 1367287.795 1013756.996 1332378.084 1724705.697 3219764.518 8268010.249 8225166.508 8243144.654 6364745.159 4619664.684 5242974.703 5385307.797 7277384.006 5402662.865 3768372.538 21291.06111 40375.66746 27434.30187 37703.28044 35832.97891 6653224.567 5510349.812 6214687.743 8152420.217 7707916.737
α-Isopropylmalate 2342876.639 1536436.892 4219475.426 3677812.491 5120778.151 4125685.855 7048138.696 6567948.109 1903259.033 1770406.499 5394190.518 5412262.696 6443954.215 3997234.535 4029011.664 4025515.226 1683336.763 1462183.518 5283160.686 5067155.686 5312583.332 3452149.299 1860240.51 2152070.26 3986434.288 3775696.735 3108580.527 3057403.371 4320964.566 3767473.024 11335041.55 9313756.1 6436001.942 6266349.346 5538968.812 4963109.154 6671233.486 7035755.579 7412909.644 7446934.451 455954.3352 29855.13305 36439.01839 437808.4732 31440.47716 1998841.225 2096148.773 2025340.957 1933591.52 1800035.187
(2R,3R,4S,5S,6R)-2-{[(2E)-4-ethenyl-2,5-dimethylhexa-2,5-dien-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 9445444.874 8076159.294 4401476.371 2857863.158 1211848.714 1033153.402 5896312.276 4919309.676 5484565.834 5554410.799 4504937.098 4301536.607 4064265.899 3405352.463 7001208.288 6553769.863 10334243.41 8879669.644 1211560.902 1191808.375 4311506.193 3685091.114 6419901.563 6327627.802 1437469.903 1409454.874 3391621.822 3356454.371 982247.2786 758062.6537 4556555.016 3702360.123 8414496.135 7453777.941 9370966.909 9028203.478 6386286.496 5647027.427 7723249.226 7423820.173 578163.5929 600834.6429 644843.2019 630951.1964 666303.8093 1778602.625 1840970.428 1771466.262 1753928.03 1654868.924
Leucyltryptophan 747363.0599 851853.2913 5868323.152 5381507.075 719726.5963 693255.4116 2167920.217 1997298.446 2305321.257 2208411.861 2156444.485 2107794.918 551892.5968 433986.1184 1644626.787 1469586.576 939104.1106 734732.6575 4115683.816 3977540.81 3055063.299 2558169.008 3736305.142 3582153.919 120272.8484 198797.9868 1700991.375 1560113.418 9876548.246 9188731.869 855404.3954 805906.9732 549823.9021 445643.1434 1096051.94 1238252.633 2507533.093 2108561.84 485872.6297 411803.0201 39737.97632 37739.81904 38216.34515 37687.64698 37007.21812 1138400.42 1145904.094 1243342.916 1131381.778 1229997.04
10-Undecenoic acid 1710856.257 1302811.695 7790493.737 7333629.88 6557336.401 5612412.756 9372350 8353217.623 2561917.11 2398550.142 3013222.654 3013713.739 8397702.885 6684608.901 1917694.726 1711799.037 1806934.093 1630331.238 8088344.425 7719808.754 5605113.173 4630015.159 1749662.938 1822991.969 3115813.601 3058302.048 3545481.816 3544053.963 7851308.51 6181340.558 3446713.287 3097946.288 2063070.568 1964376.568 5294767.413 4885794.032 10079929.74 7816955.119 2234465.216 2161173.29 73257.18968 72812.67044 89732.33672 71511.92511 68493.57882 2193367.651 2207628.272 2260568.44 2203135.941 2230540.338
3-Hydroxyundecanoic acid 2671802.752 2241307.027 4443083.041 4028464.886 1038563.86 1053008.89 5325971.527 4700759.578 1767265.48 1700004.192 3808251.588 3870080.112 189203.881 323514.6969 4671754.817 4284064.014 2331260.357 1796571.68 10397683.57 10839360.04 1817487.045 1471300.543 787499.2118 678565.2336 290972.4253 356391.9424 5580296.475 5099079.768 3026980.807 2699035.845 387251.1218 442562.4334 747489.9266 596882.6255 1422207.633 1052600.111 1298544.322 1321078.506 563505.765 150415.4871 153121.3536 215802.3524 161419.0032 58598.84185 196313.5315 1188409.684 1224187.13 1062619.635 1061569.598 1035831.801
sinapaldehyde glucoside 1086457.976 1091806.327 1315580.632 914809.17 2105254.957 1410810.849 554310.4852 1161194.224 514993.3601 256931.0855 818266.432 557366.6978 718435.6719 552946.7078 682173.6626 408449.3438 1938335.743 1979316.735 1563908.891 1314850.114 638881.0371 603397.3179 411151.0299 460449.3307 930944.963 471590.9256 1893375.332 1703487.388 1542697.41 1452761.134 851059.7731 987804.3368 9045468.296 7581208.083 7180933.699 4808849.659 6754342.829 7306755.6 6389273.347 6284051.96 63071.18045 74696.51716 91602.5877 91512.31747 62932.64142 638645.1298 819768.0111 851537.5712 1012040.413 444039.1984
N-Acetylleucylleucine 1411605.334 1061539.635 1071345.986 941953.2993 1832987.551 1384865.671 2405786.298 2131505.13 720658.4097 721039.9802 1716156.898 1598000.675 1096586.124 690496.3901 1432287.272 1316300.522 973356.9639 936072.65 1409783.232 1354459.887 2011284.912 1635677.253 867105.2479 776690.3623 1971381.514 1744059.24 1698215.492 1432996.696 1759837.986 1447482.6 4083200.199 4008914.387 8593823.978 8638199.482 6730443.9 5804933.139 7969781.79 7027436.549 9082995.627 8212766.014 43629.5246 43464.21054 44330.44205 42723.7817 40997.451 1116449.828 1118524.631 1193944.257 1103139.815 1192976.736
2-oxohex-4-enoic acid 3930499.56 3555078.542 5694318.911 5328956.864 7109020.291 4291331.897 2778304.336 1043341.929 3519068.609 3853416.003 2331391.487 2431137.509 2493461.771 1424326.361 4694347.742 2352813.006 4422948.713 2839762.715 4400251.423 4114038.584 4905785.314 1668531.184 1548917.163 1884657.097 3872235.981 6204910.252 4718571.676 8856901.983 5990759.054 5335747.51 497486.3482 296868.0914 3473493.109 3229185.74 3871828.225 3982689.375 3582545.013 3183997.876 3347679.301 3112859.826 195502.9858 1412286.621 1389489.875 167925.9509 138845.8192 986130.7688 1046567.455 1271417.629 1180557.666 1189054.045
3-Hydroxymethyl-phenol 7310081.375 5535730.399 4048984.757 3590002.294 873652.8058 684351.4418 3150443.738 2848380.136 3216885.915 3764308.493 266384.9501 397890.8992 125192.5841 295228.6427 3003038.108 2776875.243 764690.0058 742384.3769 215838.0574 582310.8785 2343093.223 1761962.473 2371545.617 2357606.747 1203059.535 1355907.57 572910.2004 546318.9571 4248155.738 3310110.923 3280904.213 3215348.971 756003.3736 748779.4584 941908.2942 896191.3284 1411123.748 1389017.141 9460961.511 9235461.766 36541.57089 249141.5171 123816.045 214485.4059 44369.74552 1219628.752 1211889.938 1132565.254 1173267.312 1159221.359
(1R,2S)-1-(7,8-Dihydro-6-pteridinyl)-1,2-propanediol 2052214.219 1912837.317 2351777.592 2083612.405 2986434.633 2300162.542 2000860.711 1784445.47 1972726.012 1858442.911 1725444.352 1694560.154 1894702.109 1753811.465 2680614.813 2636506.775 1711592.259 1620137.702 2603659.509 2527111.864 2416680.625 1943710.996 2260346.142 2429086.736 3560535.47 3492195.813 3248627.252 3091890.838 2621115.7 2082840.024 4221334.925 4022358.785 7897821.68 8771467.642 4371161.394 3982602.864 4855661.312 4496841.604 2721659.485 2702524.067 3381891.129 2612371.844 3014033.15 3059665.913 2711805.85 2303658.791 2375042.468 2481151.838 2331501.422 2342362.619
2-Butoxyacetic acid 376531.4193 1366860.306 144753.6812 131289.1186 668748.7273 328126.9588 139713.4443 581560.5319 109405.8703 262856.1363 483309.8749 299437.4639 1409739.72 272177.3639 758667.7838 601247.7674 136941.9401 143579.2582 1758965.363 129661.44 478125.2692 427950.2115 286351.625 402234.9778 1054697.268 1071256.711 2340607.269 443360.6456 169086.0245 1832275.788 2982129.136 2478481.578 4191194.024 5133700.858 8456830.875 2099634.158 1479460.163 1609663.027 2484566.774 8289717.562 426531.8146 75389.41449 698962.0706 74203.27025 70945.15136 341306.1783 369938.9848 279044.5304 250244.8894 236635.0955
(E)-p-coumaric acid 1363565.961 1198511.429 1429578.247 1302029.341 1952900.843 1942104.434 7819511.66 7965558.043 1324705.222 951335.5424 1667888.003 1832621.443 951747.4057 766004.6202 1506033.995 1112020.58 1953922.741 1722384.853 3404260.642 4197218.407 7575657.608 7312538.905 1071081.678 1237353.602 1367534.821 1267378.635 2064336.276 2616196.268 2186928.361 1988588.148 1163095.139 1062050.201 3051092.733 2440032.534 3029141.737 3537517.406 3933402.764 4268011.763 2366963.136 2436763.712 40282.61885 374824.5535 256576.5531 266925.0709 319217.3068 831875.9203 1511578.399 973623.1933 1429513.006 850225.1404
Gentisic acid 1867374.739 1370127.537 1909307.084 1826876.535 1830622.615 965742.1495 4855075.823 4454920.166 1052782.735 1384495.577 3209648.267 3116866.089 1501387.566 891821.8866 8487463.912 7437729.355 1824950.68 1508669.265 1515958.457 1780530.321 6758937.778 4282549.784 1409184.215 1450927.39 1862118.733 1810831.147 2123026.348 2544362.798 2592445.417 1863054.505 5304140.627 5531527.361 4609905.596 4512953.306 4336142.857 4453069.07 3646230.733 3803238.349 3162733.283 2902021.545 195710.5133 245838.7984 65670.65955 55845.33382 85439.90067 1149457.44 1307038.709 1425060.472 1053017.231 1085957.488
Flavin mononucleotide (FMN) 903051.385 681482.1021 400274.4623 315326.1394 444802.2139 607917.8394 338763.4533 683703.4625 222758.6877 314024.2546 483934.9877 464278.5558 478877.4503 461586.5187 157367.441 422653.8444 383864.5928 470394.6917 236890.9719 330078.1671 289911.4547 314913.5175 378117.3541 395099.7126 473509.7089 496043.6912 693002.34 1030783.74 434463.1316 250002.9177 280240.2706 527110.7206 458975.1655 405576.0087 3593507.867 2194835.196 2168711.846 519208.3358 738315.9313 421223.4707 51624.6432 44812.85488 77769.16593 47871.82009 44045.94132 6981461.387 6975182.828 7386318.965 6961275.691 7437170.827
MO7700000 4446349.633 3469644.282 4607924.856 4591459.74 3666836.899 3010214.087 4486594.607 4201567.525 3373609.019 3316798.604 6634593.441 6868563.381 1746983.936 1700503.038 7608120.267 6212256.243 4305330.669 3923708.662 4394942.013 4140721.7 1445314.58 1195201.073 1358798.491 1432195.193 2691920.634 2440168.312 7792127.007 7506513.22 4848807.784 4239674.976 3674414.553 3377195.025 6602846.731 6543549.542 6733708.245 5864060.747 5327706.739 4672127.805 6369061.807 4337073.921 245228.6203 60111.91919 66075.35607 184821.5054 173336.357 1727344.61 1772415.759 2188791.177 1833274.603 2119286.978
glu-leu 927416.4636 678108.2345 1100305.225 1116318.424 790694.5458 868692.1576 468804.4605 537814.0744 827706.455 911349.0497 1105537.932 1490214.121 1135210.974 1003451.438 911145.3838 686234.3596 563446.8706 1277957.39 1384092.007 607614.1908 820491.5355 776857.7041 1470980.617 1563161.939 891093.8077 809781.5975 787659.7478 948283.8033 568498.3164 822385.428 1276225.787 758534.0819 1786045.795 861996.9385 866948.4574 1371035.457 2186397.616 635438.6019 2105652.973 1280868.756 38903.14312 32137.02534 38967.24516 34507.11671 35238.84384 6982812.937 7052498.545 7039013.054 6232541.23 6827951.179
2-Hydroxy-4-(4-hydroxyphenyl)butanoic acid 6333417.001 5848278.072 7433782.41 7019925.056 5018526.678 5135537.611 3470462.926 3380114.967 6430039.475 6609383.513 4050484.789 4754474.636 5377651.129 4661628.324 5316526.94 5237236.601 7084667.329 7118609.141 6580676.808 6264817.803 4090504.591 4333134.277 5985886.978 6438743.509 5725315.206 6061778.944 6274395.146 6170305.353 6689477.98 6794082.711 1470913.047 1389732.735 1114178.809 824213.5094 1594735.178 1831595.943 1139309.326 966353.2655 1633062.379 1835630.529 597734.6286 211881.6207 166506.8561 392006.1131 100632.0171 4835283.393 4595067.38 4498394.613 5081489.823 4997187.956
3-Hydroxytetradecanedioic acid 2019595.636 1684413.18 1182558.22 1206457.391 1107548.613 785722.8139 1641670.343 1175562.42 724369.1086 742218.8323 1301795.876 1209349.16 1073194.397 1071877.712 2063892.063 1894457.668 1879243.233 1920871.497 901393.7534 901577.6481 997083.8556 851859.4452 913663.1172 934772.7536 1526338.37 1856417.331 2029499.76 1783077.164 1423331.438 1120163.256 582317.5172 928410.091 7429535.939 6561963.665 1125314.307 937147.4207 4534850.482 3545278.464 952722.1814 923344.5589 74200.19418 69744.39948 87246.98993 135370.5113 70818.04653 504269.574 549737.1601 567260.9797 608817.0668 476515.0641
N-Pentanoylphenylalanine 198917.4134 111333.8324 114648.8085 108024.7637 101837.3042 96639.69464 178794.868 139559.8453 126025.2341 180828.5082 123577.1488 116075.8652 89915.85619 162857.5742 288844.5343 154587.1489 188426.0914 172334.8367 123313.5981 176132.0982 463557.8956 370024.2128 381839.2733 99860.33465 206661.8597 132080.9282 118432.4509 143730.1922 151214.0961 228496.7069 4271718.944 1302309.25 1639504.566 1473529.623 787293.2411 998839.7629 7284345.387 6297582.677 3185727.769 1333118.261 72358.65444 67466.6676 73408.52909 68941.77039 68104.52271 112220.0864 112184.5624 88424.55364 99662.84364 82051.45023
Levulinic acid 452754.2407 2400509.94 547718.7368 458149.1086 541004.024 398912.9516 274588.5785 344381.9636 98200.23619 187170.3661 823105.5416 654937.1426 706557.5551 470196.9199 405214.9991 364850.9671 227934.562 1954476.823 471835.3444 455838.0428 2588385.625 273918.3821 112780.5391 111257.4637 864620.4326 681876.8089 631896.5441 494114.1327 714526.0137 504090.9054 2436882.434 2158886.653 7269547.508 3253999.259 864648.8715 704385.2158 1951470.003 1722794.294 787350.0755 651081.984 89248.53444 1367274.038 89623.47739 83627.1876 80418.94681 309984.6937 311760.6548 284476.5509 101554.3026 279365.2709
coenzyme F420-1 1334129.226 1798576.431 1084449.125 873100.7588 1290481.595 1096116.842 980312.2922 645001.0633 393662.687 431289.966 3865139.206 2832336.417 1902411.221 704131.6627 2776422.6 1506611.995 318054.2858 391756.154 786943.4957 641656.3973 1962303.06 562089.966 1368121.447 1277261.238 1696831.013 1486409.838 953024.5217 756142.9196 1253807.984 1068436.485 23189765.07 19131970.32 7148778.416 10757447.27 7882503.297 7426854.903 6221557.382 5686729.32 4298717.407 3476172.711 315174.4853 24468.24066 78593.26186 44710.96686 31442.32409 1778773.005 638999.6058 1162059.513 695992.7042 372671.0752
Threonylleucine 1362803.346 988104.3823 1480951.841 1055990.189 1505660.928 1242153.293 1075331.167 1010521.143 444754.8209 389055.3578 1139803.644 1408782.859 1721652.425 1621830.957 816870.683 779500.5196 1181150.012 1176541.102 1222512.479 1100314.079 1351401.549 1010959.074 1212019.684 1150022.213 1579717.367 1587580.986 1509647.623 1478295.211 1834674.021 1429578.99 2684944.018 2489081.818 3352851.168 3126572.476 3993203.764 4143634.882 5859240.369 5318897.578 2792631.767 2756420.173 48543.45769 35969.97443 43789.72169 41143.86333 38535.47213 1432529.662 1314676.841 1221947.998 1278247.754 1436032.98
2-Amino-9,10-epoxy-8-oxodecanoic acid 2575880.479 1721160.278 1576605.25 1138151.073 1511834.488 1574341.191 1252688.148 1172977.126 1431803.993 1547728.848 1506940.603 1361472.159 1492125.608 1374844.286 2959501.942 2496376.932 2178902.984 2167621.452 1285409.133 1472739.707 1174629.902 1030374.543 1578032.782 1275645.079 1534459.583 1602703.188 2071950.732 1658699.817 1482029.213 1066309.908 3626483.746 3598668.739 1628047.949 1494788.459 6268105.735 5729405.605 2324449.826 2196385.083 5642852.766 4907296.24 44007.44582 43686.05873 43717.48137 42598.2054 43232.02958 1272234.381 1245711.307 1042101.265 932557.1658 1099036.291
L-alpha-Aspartyl-L-phenylalanine 3008892.952 2404018.235 2163913.723 2121875.75 2298221.653 2350181.003 1381447.362 1070777.413 1582677.43 1653516.807 1892607.836 2920416.522 1802173.452 1526283.337 1954107.569 1815092.312 2152695.17 2400627.22 2438855.779 1949788.029 1705602.38 1543518.227 1413730.36 1585596.256 2520057.576 2207193.942 2588069.46 2607044.872 2411140.034 1929552.347 6617975.976 5997331.833 6307852.162 6390992.372 4304887.586 4688455.119 2086641.35 2415978.518 861752.3514 4502240.549 35784.73233 323338.3272 32701.87548 316697.6369 287156.2069 1593916.182 1673595.301 1866659.354 1667377.404 1724098.14
NP-018716 5047948.968 3354714.881 4299766.588 4006532.569 4486409.936 4062938.337 4726668.781 4409348.372 4458449.343 4491356.319 1143241.156 931509.755 1221350.236 932095.4139 990683.1139 783232.785 1029314.831 1005384.09 1034259.218 1197700.849 5410504.429 3539837.506 4898473.046 5486224.612 1938519.154 1975976.591 5397960.457 5324178.475 6017754.491 4802939.939 1060310.511 1175918.831 882990.1301 927841.8861 1217846.697 799673.5011 751799.7838 926661.6097 668975.1419 693005.1449 1344497.785 1451356.6 1516416.961 1406076.187 1293155.289 2509606.111 2542550.465 2578566.524 2275920.786 2507039.784
8-Hydroxy-5,6-octadienoic acid 642929.9965 638067.4952 611770.3248 699386.5015 908203.0854 588405.6271 769775.6827 738910.6385 628349.5565 650463.4113 643275.9879 804123.7389 954263.6665 768364.792 2848367.281 2985297.025 1081326.901 842546.6532 643855.3619 710092.5283 627958.0603 675748.2761 873679.7359 347414.3176 1457341.92 1270483.513 1176674.299 559987.2511 725580.3577 739527.1593 878918.2164 916548.3112 5872277.728 4970948.417 2789963.448 2648520.768 1592465.692 1453332.741 902790.2556 1428833.759 32801.45845 33850.56714 563827.4162 33639.78147 32953.4155 406471.6445 421498.4386 910970.2991 466540.5718 390252.901
MFCD00154340 2405446.683 2012851.582 2638129.667 2370592.357 2010615.638 1946623.208 3037524.897 2631191.618 1644473.606 1628277.747 2695766.406 2389312.179 1220637.306 1178771.524 3405209.021 2951705.741 1924817.102 1814291.663 2108394.84 2403101.261 1573619.077 1479084.549 1246255.097 1155288.053 992245.7241 941997.1427 4677010.458 4390389.301 3155192.13 2447460.652 685384.5947 737517.2905 3655189.9 2797286.899 5893807.684 5457567.808 4154211.404 3260355.556 1985122.729 1820218.138 320382.4168 335697.7616 613881.4635 309760.1847 366625.1075 1906725.512 1938974.694 1976586.815 1874367.191 1912823.486
3-Hydroxynonanoic acid 2832532.972 2868620.429 2701633.406 2377904.972 1469084.291 1395636.8 4194731.281 3917406.922 2256718.089 2379023.768 5345549.006 4996423.266 824580.8891 843376.1922 5968393.742 5352524.322 1834137.225 1918461.989 1502451.111 1731992.557 2383434.548 2315085.451 1841820.245 2121403.611 1212137.882 1563275.024 3958406.106 3334964.22 2552193.163 2221064.286 634096.3249 622555.5346 456541.3375 457314.9039 2185336.61 1792845.613 1712838.294 1456339.848 1044558.637 1003848.961 293167.0623 579460.3613 346172.9454 412810.0918 459816.8207 1518488.062 1518276.054 1390876.646 1362488.304 1373550.951
Misoprostol acid 396670.5346 369261.2476 103614.6471 153286.2885 2355414.259 2107805.024 1980057.231 1786498.066 542815.6395 588658.4164 3981772.454 3954610.601 4906918.234 4055828.817 1212005.192 890104.4899 204945.5623 321846.7038 118074.7491 88747.19382 1940121.971 1664885.769 490893.5703 531830.3542 5782993.014 5773071.255 808970.3841 629694.2851 93695.66062 142079.357 1422025.209 1236306.659 1205453.614 1213724.578 349001.3988 211634.5992 505386.1031 425229.843 546465.9851 465366.4202 50112.89523 46854.85642 48575.86848 48596.57872 46865.98412 694106.9373 694681.0173 642131.2844 769793.3511 640532.4586
(6E,8R,10Z)-8-Hydroxy-3-oxo-6,10-hexadecadienoic acid 1003460.925 820938.5881 236595.2645 763941.4536 1673463.119 841682.2619 640162.4342 424810.1074 239528.2215 258684.0207 728839.2777 648701.9732 402808.0809 536522.1487 964214.9877 990095.8414 574305.1594 773445.4631 714294.0613 687452.8867 488986.9653 442160.4778 413011.2127 586301.8925 1402130.442 982718.2618 1069682.574 875722.3229 681457.2815 973080.0669 3922321.329 3553152.763 5702322.912 5556190.945 1691582.102 1757948.64 2915840.069 2618940.227 2774076.56 2623808.808 130821.0865 116327.2887 124118.7939 117733.2294 118055.3046 705381.2144 666990.9257 527538.2603 616319.4623 593159.9885
Leu-Leu 895637.7582 682891.9984 3728132.623 3584463.265 443720.8965 438699.4665 229420.1642 173452.9906 2327378.55 2600307.352 1577429.634 1619312.489 593455.9348 717318.0579 2292088.702 2069935.136 865923.7794 1128169.483 2091538.55 1953636.495 645443.2581 478155.5495 3354906.097 3162239.355 512451.4332 562396.8443 1341426.792 1080980.887 4127295.053 3553770.566 668706.4634 680771.4628 3161245.473 247623.3579 5513285.937 4728212.309 4525425.813 3234462.223 1017873.1 631567.9574 34060.80469 30328.70344 33155.24188 30826.78198 31682.09948 1099896.773 1129365.653 1014590.718 1064108.377 945750.2082
7-Hydroxy-2-oxo-2H-chromen-8-yl beta-D-glucopyranoside 2797631.604 2303181.198 2986948.318 2591134.248 2499963.289 1941728.335 2665856.226 2465444.694 1771075.531 1802889.583 2610248.865 2772628.465 1979145.709 1908141.648 1875865.229 1840418.054 3030707.248 3124524.504 2201761.55 2177844.317 2464623.787 1888891.68 1613416.151 1665569.399 2416868.832 2322777.485 2216267.764 2368457.787 2514176.444 2191251.515 4098833.294 5049391.051 3403869.279 4556856.033 4049520.961 4581420.98 4008914.16 3209236.329 5082398.097 5532407.745 43399.65489 44221.42499 45383.37368 55800.03929 45201.18931 1451937.784 1487536.472 1471817.257 1374231.474 1400562.089
11-Dehydro thromboxane B2 995582.8102 816114.4883 1680094.367 1517240.859 570285.7266 475788.1525 2571604.595 2550558.034 992445.1607 923179.7425 5037139.307 3588655.46 244768.7514 393113.9811 4335565.736 4414088.413 473922.7088 478503.8491 1447347.995 1451010.152 681012.9377 489116.2536 425004.6851 471062.1816 685754.3821 440361.9293 2723442.404 2406935.457 1184169.799 752378.3409 748042.1658 762061.1749 4497081.2 5901570.887 528391.2377 163207.8098 391772.246 158381.7947 180444.706 112050.8819 111641.0868 56179.08292 92764.40369 71915.37777 63879.68308 604862.987 562798.4227 508148.662 505664.5775 553784.5817
olivetolic acid 492337.4197 479104.544 538372.1233 379703.9489 393838.4796 421850.2967 647257.3903 429792.5607 2635619.277 2575356.094 645148.3381 367971.2334 375041.7616 278515.0906 5149815.08 5004447.752 487549.4067 774819.873 475730.1317 471332.6348 339670.8553 312287.9192 2394327.429 2299040.945 777455.0066 395963.6062 769780.3522 851465.7374 119844.6239 573433.5785 892344.1968 410625.4172 2639733.621 2629278.298 903716.3054 1359971.887 1211357.976 746860.0278 917793.5385 1072024.771 92807.77968 162685.1861 40265.97096 109831.9525 46648.0801 488360.5194 353642.8521 491015.9985 789327.815 673162.9417
(6R,8Z)-6-Hydroxy-3-oxo-8-tetradecenoic acid 3929282.513 2431404.438 1477648.236 1348589.774 1195606.664 1042094.531 2157989.195 1854295.37 836364.707 1063910.395 6118959.351 3131767.938 4065022.035 1894970.296 2466736.36 2116824.84 4704272.721 3326130.47 250682.8074 304483.4342 1946622.446 1608238.043 1071123.298 886510.1753 390617.3273 457520.5344 589357.5053 440526.689 174704.5802 1131728.41 591258.9759 2997539.834 3783784.265 3215434.608 1033329.96 865487.7839 2132851.919 2030955.763 861676.2605 1095869.437 93025.55328 88876.4997 81430.70309 87334.7493 84309.64344 451928.6884 370943.3919 318868.631 410545.1452 478520.11
9(S)-HpOTrE 968198.1861 789009.7405 1462599.142 1090703.989 617982.607 556830.2769 2385807.577 2000092.221 851730.3465 886805.7726 1866523.83 1547986.213 244334.5752 202832.8414 3020895.403 2422261.313 891501.686 815806.8306 1477313.814 1138953.16 1104224.824 678971.4712 1031323.57 1705281.596 127284.3813 151331.6917 1830855.244 1834482.3 1277642.976 1063848.664 116859.8301 112662.0882 354070.621 396899.5369 5047195.056 4897342.024 2024765.388 1592580.445 1411428.708 1551432.232 89567.25892 82470.50396 95160.74581 87787.07736 86974.43817 829408.0388 714487.5923 672398.0631 562837.8602 905201.5659
7-Oxoheptanoic acid 1189210.478 1429432.317 2082129.854 1847137.263 1149553.834 1261716.656 1094261.377 1135117.226 1254304.254 1117516.08 5418559.12 3404843.223 2844739.238 2521906.513 2360023.763 2203489.295 1113943.879 1115617.597 1872953.294 1899625.972 2977712.573 723491.9604 874277.1441 1544582.678 1755155.575 2008391.139 2941771.984 2561964.144 1958170.996 1398874.325 1705898.233 3126238.39 5303487.134 931568.0312 724972.7624 951343.4303 3501708.614 1175219.427 1254122.795 976024.3602 1603820.996 1199537.613 1736156.76 1586483.309 41127.35645 936572.5111 1031652.963 1123304.635 1046503.701 960830.3205
S-(Formylmethyl)glutathione 156650.9938 160317.92 151978.2458 132674.7308 210785.6777 136048.1482 4874470.654 3893731.158 146547.5325 126549.8812 148320.8162 145805.4093 147547.7323 154235.4556 148481.4079 156708.7676 145390.7086 131825.2964 142729.3512 146771.8609 148212.5773 167690.6557 156936.1758 152226.8051 148783.7092 140641.4533 153117.3189 158376.693 165308.4168 199903.3816 182725.077 182935.2142 227120.4402 184321.8024 246072.8 209344.3459 272450.0026 202699.3941 199474.2517 203596.8041 42132.17816 53841.07841 47078.11301 46106.99604 48378.81244 352362.5117 360611.4738 326339.5632 313681.5548 316126.6387
DL-Lysine 589098.7103 189574.0807 814365.9802 294396.6619 616368.2106 204323.9174 571205.5241 233382.1582 1145537.915 968651.3884 647726.442 419192.9376 751888.3078 307345.4304 1584959.035 546784.9154 424141.4342 218853.3983 761327.2222 539204.4677 879846.9668 451458.9551 1314440.597 1435665.016 765787.678 449009.7072 540586.5935 326166.1086 831635.6328 302054.4285 2074417.098 1219248.813 2282980.646 1381547.93 2170706.765 585974.4361 2575438.762 891613.09 4580492.101 2381802.796 22627.90027 36310.10746 40830.56408 30470.81204 25698.36889 2693991.104 2870546.558 3113796.031 3077058.112 2759080.435
(±)-1-Octen-3-ol 2109415.775 1818835.884 2121735.099 1872293.16 997240.3363 886994.5721 2489373.023 2173899.674 1553733.091 1594837.93 4423099.13 4307175.63 711833.3619 547981.3485 3452463.749 2920122.783 2385027.45 2278062.523 2291675.785 2119511.917 686629.6275 589838.4105 490904.0992 470311.8676 291596.4077 181561.4793 3835309.791 3609743.33 2736616.846 2206158.859 201659.0033 150418.7542 396541.4799 354914.3311 2210804.236 2052513.965 1256213.707 1091422.994 905779.491 789050.5984 56746.47225 52936.61808 59866.75598 56816.74988 63881.31399 774437.4177 774934.242 737935.5794 759046.9739 735619.1633
Prostaglandin F1a 3404352.741 2683724.918 4302357.767 3526930.471 241727.3918 140373.6625 140181.8621 113502.5913 1333791.814 1299111.598 100989.2251 105928.6731 148717.3631 125452.7839 514071.1474 422576.9205 2381083.164 2054326.254 1950301.863 1822837.113 536509.4292 413838.6486 3797085.545 3734785.939 102650.1513 104597.0995 2350650.066 1972961.241 3597476.587 3126505.565 194705.368 99609.08011 145564.6215 156228.8797 2009136.23 1721479.463 2996732.722 2387030.001 3127086.096 2561745.636 81192.59291 81274.17097 83291.51688 79396.05868 76799.92272 639130.6212 624937.6392 609993.7581 588911.5016 639366.1441
Myrmicacin 4364153.235 2681971.569 3057269.492 2690361.729 3390117.76 2598285.299 3154455.267 2940364.803 3008506.255 3028540.707 733119.4013 854156.4633 816842.3225 637064.9745 1570811.351 691881.807 715298.4398 726111.1147 633161.493 784501.8221 3163262.474 2584897.554 3295185.429 3364163.662 2259697.482 2152877.357 3319424.735 3416678.834 3421200.56 2805634.375 1955236.043 1547662.356 2130325.328 2140957.028 1824643.709 1767623.529 1470438.15 1127252.009 1106841.309 932666.3976 749673.111 555168.769 734836.7139 675467.8439 629733.0402 1541261.118 1481501.272 1495784.721 1470365.477 1615552.715
Glutaric acid 783757.2433 292054.36 201928.3177 485304.9385 758273.6476 238832.8587 1111675.835 751066.3064 281799.486 289628.6409 4615327.18 3652968.172 378966.2238 304890.6221 529887.951 632543.5651 260320.8745 258991.3152 285480.632 267785.8775 430151.1249 248153.7633 420190.3985 372522.2947 355421.5642 558651.6417 339815.1343 258411.7953 101547.6996 271643.6652 2932224.891 2992844.127 2282170.096 1133820.319 867429.407 909964.7952 2588064.1 817153.0926 588666.2568 625105.8628 54423.80605 26888.89796 33067.93411 73032.15359 29125.90272 114214.8445 114188.7462 110757.7162 183066.1594 121512.6703
12-Hydroxylauric acid 1291070.139 1091344.731 1107733.595 1077807.325 1218681.723 1071198.216 1288214.391 1234357.785 1140086.298 1315330.627 575258.419 645867.8915 888652.2591 702515.3452 768049.9901 630337.2179 986450.2365 1009231.864 1047008.71 538678.3959 949416.7606 1237035.052 957751.2752 952496.4804 712310.1175 445121.6563 1491822.262 1659283.592 1433382.241 1381684.709 574112.2173 505587.8112 1484231.174 1325623.094 4115516.422 3900739.58 2226266.154 1764090.853 2187013.526 2415903.714 308438.0755 459378.4526 140835.9267 311170.8845 93452.18868 646764.97 754484.5564 1093574.913 562351.0941 846945.2405
3-oxolauric acid 978252.2517 590301.9605 400048.4286 390771.5599 1407280.681 1132731.338 929792.5229 829020.2458 127911.0489 150314.3235 211924.831 246758.5478 482015.7867 360342.2172 2247658.958 1746402.278 221757.0876 283432.425 537824.7151 616853.639 320062.0473 656807.4082 650162.0634 234676.4654 690235.4312 499926.0498 1958646.717 1939099.897 1835054.126 1376041.543 616621.3725 607713.2963 3674043.622 4079528.703 1483883.241 1086221.247 3339914.015 3044586.661 622133.581 566497.3484 101229.6922 304475.3071 363796.8106 322284.0944 385071.0875 473283.003 438550.2105 455227.8008 452670.5622 530526.7977
5-Phenylvaleric acid 200478.2126 89728.85061 84614.18518 87278.03536 95287.7608 80789.07411 90181.15346 86751.30425 113907.0766 153113.2093 216590.0868 125716.5234 304027.2355 350667.9955 978567.2972 758292.9773 239611.3779 195205.7062 82256.01216 86621.80934 144660.412 90801.35882 144362.3178 168621.7728 90734.97926 121328.0453 231477.3351 137372.468 86481.76346 86037.216 1502633.773 1638033.458 3899185.781 3319788.319 1328470.914 1115265.307 649346.9498 695026.5935 1473272.25 1270605.738 102701.9169 73992.80411 116544.8643 74542.00853 73313.20124 264755.1809 244519.4375 304211.8692 313804.2358 346448.6965
glucoerucin 1277707.735 919787.5209 428654.7213 379578.4157 1959618.301 1587279.06 1237764.693 922409.7462 403582.4986 428591.9982 701077.49 774676.0294 1067911.706 721032.3458 654520.6971 537871.8421 510006.531 508714.0092 649022.2715 572909.5929 1434474.261 1156703.092 510610.6269 579372.1261 1878727.801 1840925.353 1650246.038 1435733.225 849453.2335 666296.521 2006557.62 2053354.498 4083297.48 3825912.891 1970271.209 2487835.901 2637098.014 2499453.059 1702225.163 1859722.951 60897.47157 36212.70103 53737.13131 45380.45965 40546.62086 494092.4463 450150.6994 367588.4809 358466.7911 410016.8309
N-Acetyl-Trp-OH 689448.1819 514794.8527 640430.5962 554915.9038 432945.705 404906.0252 1176752.349 1193676.197 287105.2719 326176.1116 1477369.941 1453698.702 300343.206 321749.5661 2399043.886 2517232.172 904482.3038 717335.3124 775640.5374 691593.9298 469529.6745 416366.0016 349598.6234 216085.3634 793823.735 715995.3038 571779.0107 457169.1299 754800.3439 606188.8777 3953572.896 3924439.198 3498862.496 2916042.077 2725060.875 2435868.596 2483697.855 2186362.164 2632444.961 2511334.587 46008.78049 48404.41697 46750.95108 48606.31967 46715.41598 647159.4391 686443.9867 709978.7592 579474.5176 626755.0865
Leu-Val 388722.8017 343227.8899 2913604.045 2936997.682 151886.2814 123093.3851 84973.15234 80012.31033 2651646.891 2578696.491 2210615.894 2176273.146 203545.0201 227048.0052 850690.888 862848.6108 664076.9146 631794.7146 1950255.038 1918782.894 579565.7661 425168.8453 2625168.347 2889134.084 203421.3827 296778.512 600930.0353 535413.1802 3538764.078 3231833.692 518495.289 561843.7416 721360.7356 690938.7556 686531.3377 710319.9829 632385.1094 807956.3691 245137.2508 250637.5995 33991.36945 28389.20392 33911.70661 33133.76909 29770.67589 799252.3714 786801.6793 753433.3986 840848.9035 780858.9023
L-decyline 164847.8245 128075.1295 83432.57885 140918.7116 384825.2441 391582.3759 176126.9831 179513.1423 59998.28619 64090.08471 402113.9607 475101.0767 196176.2271 195630.6361 336971.0087 292956.7809 121357.393 148067.9254 66026.99884 61832.26254 148777.5094 175254.4141 144360.9265 137839.2025 766931.3133 752198.8515 99044.76817 83386.58274 80758.33609 74259.7238 1524741.871 1517745.753 3301189.014 2887327.135 409960.3643 517432.6681 293072.4624 293854.4461 214369.2085 285843.9685 27201.60522 28968.0196 28090.18743 30750.81071 29605.45932 583099.3656 517649.7363 516819.9415 513461.3698 647852.2132
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[6-(3-methylbut-2-enylamino)purin-9-yl]tetrahydropyran-3,4,5-triol 1059642.798 875784.9106 408140.8758 402496.5265 1518840.11 1293488.453 617601.8739 550905.5589 719611.5577 539518.6434 629697.823 692640.8209 1405639.801 1320758.495 1052113.648 962655.5522 820159.6052 733763.2125 485998.4076 486398.3743 633194.7537 572579.944 839392.6461 871649.9699 1336160.125 1375985.107 1014602.133 1018471.877 538291.4678 436876.7647 1951304.321 1881476.678 3242276.874 2952373.096 1435426.233 1382062.76 348655.1867 387589.3888 2469751.532 2589431.501 35992.88002 31345.0934 34882.34643 36232.40854 33142.19388 796857.6509 722289.5205 793151.6263 673085.511 944039.4841
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name FISh.Coverage Calc..MW RT.[min] inChIKey mzCloudId ChemSpider HMDb KEGG PubChem
p-Cresylsulfate 24.19 188.01351 7.715
3-Indoxyl sulphate 13.33 213.00899 7.054 BXFFHSIDQOFMLE-UHFFFAOYSA-N 1303 9840 HMDB00682 10258
Phenylacetylglycine 25 193.07325 7.162 UTYVDVLMYQPLQB-UHFFFAOYSA-N 540 61452 HMDB00821 C05598 68144
Citric acid 68.18 192.02616 1.54 KRKNYBCHXYNGOX-UHFFFAOYSA-N 352 305 HMDB00094 C00158 311
4-Acetamidobenzoic acid 16.22 179.05744 6.694 QCXJEYYXVJIFCE-UHFFFAOYSA-N 1744 18177 19266
MFCD08277028 59.52 284.08964 7.267
a,a-Trehalose 45.1 342.11608 1.489
4-Phenolsulfonic acid 38.1 173.9978 6.549 FEPBITJSIHRMRT-UHFFFAOYSA-N 550 4601 C12849 4765
D-Xylulosonic acid 46.67 164.031 1.595
Citraconic acid 18.18 130.0256 1.957 HNEGQIOMVPPMNR-IHWYPQMZSA-N 351 553689 HMDB00634 C01732 643798
Ferulic acid 4-sulfate 32.56 274.01477 6.85
CAPSO 26.19 237.10318 7.784 INEWUCPYEUEQTN-UHFFFAOYSA-N 2628 2015277 2733480
Dodecyl sulfate 20 266.1552 17.908 MOTZDAYCYVMXPC-UHFFFAOYSA-N 1348 8448 C08031 8778
[3-(Sulfooxy)phenyl]acetic acid 14.41 232.00379 6.02
Ethylmalonic acid 37.25 132.04117 4.732 UKFXDFUAPNAMPJ-UHFFFAOYSA-N 1188 11263 HMDB00622 11756
D-PANTOTHENIC ACID 20 219.11028 5.323 GHOKWGTUZJEAQD-ZETCQYMHSA-N 536 6361 HMDB00210 C00864 6613
4-(hydroxymethyl)benzoic acid 28.57 152.04632 6.761
Azelaic acid 36.84 188.10414 8.34 BDJRBEYXGGNYIS-UHFFFAOYSA-N 331 2179 HMDB00784 C08261 2266
5-Hydantoinpropionic acid 13.04 172.0476 2.271
N-Isovalerylglycine 14.29 159.08855 6.063 ZRQXMKMBBMNNQC-UHFFFAOYSA-N 1382 475516 HMDB00678 546304
2-(Acetylamino)hexanoic acid 22.22 173.10431 7.271 JDMCEGLQFSOMQH-UHFFFAOYSA-N 3771 270648 306142
N-Acetylnorvaline 15.52 159.08855 5.883 BSYFPUSAWVWWDG-UHFFFAOYSA-N 1373 270612 306106
Nicotinuric acid 11.11 180.05264 6.108 ZBSGKPYXQINNGF-UHFFFAOYSA-N 520 61774 HMDB03269 C05380 68499
2-Oxoglutaric acid 28.07 146.02042 1.812 KPGXRSRHYNQIFN-UHFFFAOYSA-N 305 50 HMDB00208 C00026 51
Isovalerylglutamic acid 43.48 231.11037 6.385
THREONIC ACID, L- 36.96 136.03608 1.447
Xylenesulfonate 15.91 186.03432 7.17 WYCOJIVDCGJKDB-UHFFFAOYSA-N 2848 14073 14756
Methylsuccinic acid 40 132.04114 5.12 WXUAQHNMJWJLTG-UHFFFAOYSA-N 1337 9922 HMDB01844 10349
D-(-)-Erythrose 41.46 120.04115 1.464
N-[(2S)-2-Hydroxypropanoyl]methionine 12.82 221.07185 6.131
N-Isobutyrylglycine 27.45 145.0728 3.878 DCICDMMXFIELDF-UHFFFAOYSA-N 1381 9030891 HMDB00730 10855600
L-Phenylalanine 14.77 165.07805 4.61 COLNVLDHVKWLRT-QMMMGPOBSA-N 8 5910 C00079 6140
2-(acetylamino)-4-(methylthio)butanoic acid 34.78 191.06083 6.035
4-Methoxy-3-(sulfooxy)benzoic acid 21.95 247.99903 5.92
3-Phenyllactic acid 26.92 166.0621 7.699 VOXXWSYKYCBWHO-UHFFFAOYSA-N 311 3715 HMDB00563 C05607 3848
4-(2-Hydroxyethyl)phenyl hydrogen sulfate 23.53 218.0245 8.908
guaiacol sulfate 15.79 204.00866 7.562
Sulfuric acid 10.81 97.96712 2.344
3,4-Dihydroxybenzenesulfonic acid 13.33 189.99287 5.843 LTPDITOEDOAWRU-UHFFFAOYSA-N 185 164229 C06674 189003
N-Acetyl-DL-norvaline 20.9 159.08858 5.159 BSYFPUSAWVWWDG-UHFFFAOYSA-N 1373 270612 306106
Aceglutamide 48.1 188.07893 1.665 KSMRODHGGIIXDV-YFKPBYRVSA-N 496 158492 182230
1,3,4-Trihydroxy-5-oxocyclohexanecarboxylic acid 16.15 190.04694 2.396
2-Hydroxy-6-methoxy-4-vinylphenyl hydrogen sulfate 19.05 246.01951 6.96
MHPG 13.79 184.0727 7.441
L-Threonic acid 29.09 136.03604 2.006 JPIJQSOTBSSVTP-STHAYSLISA-N 1314 4573940 C01620 5460407
3-(4-Hydroxyphenyl)propionic acid 17.65 166.06212 7.447 NMHMNPHRMNGLLB-UHFFFAOYSA-N 183 9965 HMDB02199 C01744 10394
α-N-Acetylcitrulline 16.88 217.10574 1.91
asn-val 18.09 231.12155 2.99
2-deoxy-D-ribonic acid 27.59 150.05199 1.461
Pro-tyr 9.89 278.12667 5.403
DL-ß-Leucine 17.95 131.09346 2.331
Gluconic acid 43.57 196.05794 1.486 RGHNJXZEOKUKBD-SQOUGZDYSA-N 1226 10240 HMDB00625 C08038 10690
Cyclopentylacetic acid 10 128.08257 7.885 YVHAIVPPUIZFBA-UHFFFAOYSA-N 3318 64676 71606
2,3,4,5-Tetrahydroxypentanal 22.58 150.05362 1.456
1-(3-Furyl)-1,4-pentanediol 16.33 170.09344 10.53
Pyrogallol-2-O-sulphate 15.38 205.98793 5.819
PDDF 25 477.16363 7.218
9-Oxononanoic acid 37.5 172.1091 7.2
Sulfosalicylic Acid 20.97 217.98811 5.815 YCPXWRQRBFJBPZ-UHFFFAOYSA-N 265 7046 HMDB11725 7322
Benzoic acid 14.29 122.0356 8.573 WPYMKLBDIGXBTP-UHFFFAOYSA-N 332 238 HMDB01870 C00180 243
1,5-Anhydro-D-erythro-hexo-2,3-diulose 10 160.03618 1.862
DL-Lactic Acid 45.45 90.03035 1.715 JVTAAEKCZFNVCJ-UHFFFAOYSA-N 2603 592 HMDB03328 C01432 612
porphobilinogen 10.34 226.09504 5.07 QSHWIQZFGQKFMA-UHFFFAOYSA-N 1330 995 HMDB00245 C00931 1021
L-(-)-3-Phenyllactic acid 40 166.06215 7.811 VOXXWSYKYCBWHO-QMMMGPOBSA-N 1814 392566 HMDB00563 444718
3-Isopropenylpentanedioic acid 23.81 172.07273 7.335
Succinic semialdehyde 42.86 102.03035 1.586 UIUJIQZEACWQSV-UHFFFAOYSA-N 1396 1080 HMDB01259 C00232 1112
3-Hydroxy-3-methylglutaric acid 24.18 162.05189 2.575 NPOAOTPXWNWTSH-UHFFFAOYSA-N 229 1600 HMDB00355 C03761 1662
Pyruvic acid 20 88.01489 1.714 LCTONWCANYUPML-UHFFFAOYSA-N 1264 1031 HMDB00243 C00022 1060
3-Methylglutaric acid 50 146.05686 5.828 XJMMNTGIMDZPMU-UHFFFAOYSA-N 211 11781 HMDB00752 12284
DL-Malic acid 47.06 134.02034 1.497 BJEPYKJPYRNKOW-UHFFFAOYSA-N 1796 510 HMDB00744 C00711 525
3,5-Dihydroxybenzoic acid 11.11 154.02571 7.66 UYEMGAFJOZZIFP-UHFFFAOYSA-N 145 7146 HMDB13677 7424
(2E)-3-[4-(Sulfooxy)phenyl]acrylic acid 20 244.00381 7.183
2-Methylbenzoic acid 16.67 136.0516 5.965 ZWLPBLYKEWSWPD-UHFFFAOYSA-N 1351 8070 HMDB02340 C07215 8373
DL-4-Hydroxyphenyllactic acid 35.71 182.0571 5.968 JVGVDSSUAVXRDY-UHFFFAOYSA-N 312 9010 HMDB00755 C03672 9378
N-(1H-Pyrrol-2-ylcarbonyl)glycine 13.79 168.05261 5.15
Terephthalic acid 17.65 166.02572 6.515 KKEYFWRCBNTPAC-UHFFFAOYSA-N 1499 7208 HMDB02428 C06337 7489
4-Ethyl-2-methoxyphenyl hydrogen sulfate 12.12 232.04033 9.988
3-Hydroxysebacic acid 41.3 218.11498 7.373
3-Oxooctanoic acid 42.86 158.09335 10.061
N-acetyl-LL-2,6-diaminopimelic acid 41.77 232.10558 1.827
.alpha.-Aminoadipic acid 37.84 161.06782 2.171 OYIFNHCXNCRBQI-UHFFFAOYSA-N 320 456 HMDB00510 469
2-Aminooctanedioic acid 27.37 189.0994 3.425 YOFPFYYTUIARDI-UHFFFAOYSA-N 3297 70327 77937
DL-Tryptophan 12.96 204.08934 5.82 QIVBCDIJIAJPQS-UHFFFAOYSA-N 415 1116 C00806 1148
(5-Benzyl-3,6-dioxo-2-piperazinyl)acetic acid 11.11 262.09538 6.628
6-Deoxy-3-O-methyl-beta-D-galactopyranose 33.33 178.08331 4.402
Taurine 23.33 125.01335 1.634 XOAAWQZATWQOTB-UHFFFAOYSA-N 654 1091 HMDB00251 C00245 1123
cis-4-Decenedioic acid 16.11 200.10454 8.551
3-Hydroxybutyric acid 36.36 104.04606 2.508 WHBMMWSBFZVSSR-UHFFFAOYSA-N 199 428 HMDB00357 441
4-Hydroxybenzaldehyde 25 122.0356 7.324 RGHHSNMVTDWUBI-UHFFFAOYSA-N 234 123 HMDB11718 C00633 126
n-Butyl lactate 25 146.09329 8.582
(3E)-3-Octenedioic acid 13.1 172.07279 7.885
DL-Mevalonic acid 48.6 148.07249 2.754 KJTLQQUUPVSXIM-UHFFFAOYSA-N 1338 436 HMDB00227 449
3-formylsalicylic acid 10 166.02547 2.325
3-Indolyl-β-D-glucuronide 40.24 309.08507 6.534 KUYNOZVWCFXSNE-BYNIDDHOSA-N 767 3581717 HMDB10319 2733785
2-methylcitric acid 34.25 206.04202 2.403
Acamprosate 15.66 181.04006 1.738 AFCGFAGUEYAMAO-UHFFFAOYSA-N 986 64300 HMDB14797 71158
(2R)-2,3-Dihydroxypropanoic acid 46.15 106.02549 1.469 RBNPOMFGQQGHHO-UWTATZPHSA-N 394 388334 HMDB00139 C00258 439194
1-Thio-beta-D-glucopyranose 11.54 196.03983 5.932
f 133a 11.11 117.97859 1.407
2,6-Dideoxy-3-O-methyl-L-arabino-hexopyranose 28.95 162.08827 5.046
Cholic acid 15.38 408.28767 11.041 BHQCQFFYRZLCQQ-OELDTZBJSA-N 344 192176 HMDB00619 C00695 221493
triacetic acid 12.5 144.0412 6.01
Aminohippuric acid 13.64 194.06839 6.015 HSMNQINEKMPTIC-UHFFFAOYSA-N 223 2063 HMDB01867 2148
2-Furoylglycine 24.53 169.03664 5.014 KSPQDMRTZZYQLM-UHFFFAOYSA-N 3104 20549 HMDB00439 21863
Hydroxymethoxyphenylcarboxylic acid-O-sulphate 12.07 250.01449 2.249
Salicyluric acid 17.17 195.05224 5.879 ONJSZLXSECQROL-UHFFFAOYSA-N 529 9835 HMDB00840 C07588 10253
(E)-Aconitic Acid 12.24 174.01557 1.76 GTZCVFVGUGFEME-HNQUOIGGSA-N 350 392201 HMDB00958 C02341 444212
3-Methylcrotonylglycine 16.67 157.07293 6.018 PFWQSHXPNKRLIV-UHFFFAOYSA-N 210 148224 HMDB00459 169485
(+/-)-2-Hydroxyglutaric acid 31.96 148.0361 1.745
Vitamin C 12.5 176.03108 2.373 CIWBSHSKHKDKBQ-JLAZNSOCSA-N 325 10189562 HMDB00044
D-Xylonic acid 12.5 166.04762 8.113
DL-Glutamic acid 42.11 147.05207 1.517
Diacetyl 25 86.03533 1.959 QSJXEFYPDANLFS-UHFFFAOYSA-N 130 630 HMDB03407 C00741 650
(15Z)-9,12,13-Trihydroxy-15-octadecenoic acid 32.14 330.24097 9.954 DNWUYCUUEGGVPR-CLTKARDFSA-N 7727 23550999 24066906
Monomethyl phthalate 16 180.04149 4.898 FNJSWIPFHMKRAT-UHFFFAOYSA-N 2820 19207 HMDB02130 20392
Orotic acid 13.33 156.01603 1.552 PXQPEWDEAKTCGB-UHFFFAOYSA-N 532 942 HMDB00226 C00295 967
validone 11.76 176.06757 6.231
6-Hydroxycaproic acid 43.24 86.07205 7.079 IWHLYPDWHHPVAA-UHFFFAOYSA-N 1203 13835 HMDB12843 C06103 14490
6-Deoxy-D-arabino-hexos-2-ulose 32.31 162.05191 4.74
Capryloylglycine 12.77 201.13596 9.367 SAVLIIGUQOSOEP-UHFFFAOYSA-N 339 76040 HMDB00832 84290
1-nonanoic acid 20.2 158.12974 7.696 FBUKVWPVBMHYJY-UHFFFAOYSA-N 2893 7866 HMDB00847 C01601 8158
dl-3-Indolelactic acid 14.04 205.07337 8.004 XGILAAMKEQUXLS-UHFFFAOYSA-N 450 83867 HMDB00671 C02043 92904
N6-threonylcarbamoyladenosine 12.5 412.13436 6.038
Methyl O-sulfo-L-tyrosinate 11.54 275.04647 5.937
N-[(3E)-3-Heptenoyl]glycine 14.81 185.10454 7.846
beta-Leucine 11.59 131.09344 1.998
3-Hydroxymandelic acid 17.07 168.04143 2.83 OLSDAJRAVOVKLG-UHFFFAOYSA-N 201 78444 HMDB00750 86957
NP-018661 37.5 160.10904 7.622
Aminolevulinic acid 20 131.05709 2.091 ZGXJTSGNIOSYLO-UHFFFAOYSA-N 250 134 HMDB01149 C00430 137
N-Phenylacetylglutamic acid 29.17 265.09513 7.334
1-(3,5-Dihydroxyphenyl)-12-hydroxy-2-tridecanyl acetate 15.66 366.24063 9.444 XPDBYTRMUWQPTF-UHFFFAOYSA-N 7806 22370022 14779700
Phenylpyruvic acid 10 164.04639 6.701 BTNMPGBKDVTSJY-UHFFFAOYSA-N 1389 972 HMDB00205 C00166 997
Homovanillic acid 23.81 182.05712 7.027 QRMZSPFSDQBLIX-UHFFFAOYSA-N 1296 1675 HMDB00118 C05582 1738
Adipic acid 38.46 146.0568 7.109 WNLRTRBMVRJNCN-UHFFFAOYSA-N 642 191 HMDB00448 C06104 196
3-Butene-1,2,3-tricarboxylic acid 18.18 188.03138 4.044 WOZHZOLFFPSEAM-UHFFFAOYSA-N 8545 514949 592363
2-Furoic acid 10.34 112.01477 1.728 SMNDYUVBFMFKNZ-UHFFFAOYSA-N 162 10251740 HMDB00617 C01546
1705476 32.43 148.03612 2.475
D-Glucono-delta-lactone 34.09 178.04691 1.493 PHOQVHQSTUBQQK-SQOUGZDYSA-N 368 6760 HMDB00150 C00198 7027
4-Methylphenol 16.67 108.05639 7.922 IWDCLRJOBJJRNH-UHFFFAOYSA-N 3199 13839082 HMDB01858 C01468 2879
2-Deoxypentose 33.33 134.05677 2.746
N-6,7-Octadienoylglycine 10.64 197.10463 8.966
N-Acetyldemethylphosphinothricin tripeptide 11.01 351.11662 1.77
7-ketodeoxycholic acid 10.34 406.27201 10.374
4-Ethyl-2-hydroxy-6-methoxyphenyl hydrogen sulfate 23.53 248.03513 5.935
L-gamma-Glutamyl-L-leucine 25.74 260.13728 5.382
Suberic acid 44.83 174.08836 4.983 TYFQFVWCELRYAO-UHFFFAOYSA-N 1393 10025 HMDB00893 C08278 10457
Methylmalonic acid 32.14 118.02538 2.177 ZIYVHBGGAOATLY-UHFFFAOYSA-N 1339 473 HMDB00202 C02170 487
N-(Phenylacetyl)aspartic acid 21.82 251.07912 6.99
Isovanillic acid 13.33 168.04482 7.427 LBKFGYZQBSGRHY-UHFFFAOYSA-N 455 12055 HMDB60003 12575
N-Acetyl-S-2-hydroxyethyl-L-cysteine 20.53 207.05591 1.711
N-Acetyl-L-cysteine 14.29 163.02946 7.417 PWKSKIMOESPYIA-BYPYZUCNSA-N 511 11540 HMDB01890 12035
10-HDA 22.73 186.12492 8.582 QHBZHVUGQROELI-SOFGYWHQSA-N 6701 4472163 5312738
9-Hydroxy-10-undecenoic acid 26.56 200.14075 9.03
octenedioic acid 16.67 172.07271 7.209
3-[3-Methoxy-4-(sulfooxy)phenyl]propanoic acid 23.81 276.03062 6.77
5-(1,2-Dihydroxy-2-propanyl)-2-methyl-1,3-cyclohexanediol 13.33 204.13547 6.788
N-Acetyl-ala-ala-ala-methylester 10.34 287.1483 4.497
8-Hydroxyoctanoic acid 17.95 160.10903 9.06
Cyclohexanecarboxylic acid 10 128.08257 7.333 NZNMSOFKMUBTKW-UHFFFAOYSA-N 2728 7135 HMDB31342 C09822 7413
Naringenin 19.1 272.06871 9.9 FTVWIRXFELQLPI-UHFFFAOYSA-N 18 907 932
Tauropine 11.24 197.03503 1.567
Isethionic acid 30.77 125.99744 1.613
10-oxocapric acid 33.33 186.12492 11.252
N-Phenylacetylglutamine 34 264.11093 6.687 JFLIEFSWGNOPJJ-JTQLQIEISA-N 541 83292 HMDB06344 C04148 92258
N-Acetyl-DL-glutamic acid 40.38 189.06299 2.323 RFMMMVDNIPUKGG-UHFFFAOYSA-N 507 180 HMDB01138 185
7-Mercaptoheptanoylthreonine 15.38 263.11917 8.525
4-(2-Aminophenyl)-2,4-dioxobutanoic acid 13.79 207.05268 6.572
Diethyl tartrate 20 206.07853 5.145
2-ethyladipic acid 10.53 174.08838 2.258
N2-Succinyl-L-glutamic acid 5-semialdehyde 32.35 231.07391 2.249
(5Z)-5-Decenedioic acid 18.64 200.10431 8.318
Quinolinic acid 10.53 167.02072 1.672 GJAWHXHKYYXBSV-UHFFFAOYSA-N 1262 1037 HMDB00232 C03722 1066
Linoelaidic acid 15.79 280.24022 17.683 OYHQOLUKZRVURQ-AVQMFFATSA-N 6900 4445609 HMDB06270 5282457
(S)-2-acetamido-6-oxopimelic acid 33.88 231.07395 2.1
Hydroxycaproic acid 26.09 132.07751 6.715 NYHNVHGFPZAZGA-UHFFFAOYSA-N 153 90191 HMDB01624 99824
2-hydroxysebacic acid 38.2 218.11502 7.709
QV1MVO1R 12.5 209.06822 6.015
Ferulic acid 15.63 194.05711 6.859 KSEBMYQBYZTDHS-HWKANZROSA-N 421 393368 HMDB00954 C01494 445858
6-Hydroxy-5-methyl-4,11-dioxoundecanoic acid 41.38 244.131 8.712
5,8,12-Trihydroxy-2-oxododecanoic acid 29.41 262.14162 7.91
hydroxycitric acid 30.88 208.02132 1.86
3-Methylglutarate 18.92 146.05686 2.052 XJMMNTGIMDZPMU-UHFFFAOYSA-N 211 11781 HMDB00752 12284
Acexamic acid 9.73 173.10432 7.694
Arachidonic acid 27.27 304.24034 17.224 YZXBAPSDXZZRGB-DOFZRALJSA-N 2742 392692 HMDB01043 C00219 444899
2-Methoxy-4-(2-oxiranylmethyl)phenyl hydrogen sulfate 10.78 260.03557 9.792
N-Acetyl-L-phenylalanine 16.55 207.08896 7.649 CBQJSKKFNMDLON-JTQLQIEISA-N 314 67404 HMDB00512 C03519 74839
N-Acetyl-1-aspartylglutamic acid 48.05 304.09077 1.988 OPVPGKGADVGKTG-UHFFFAOYSA-N 505 5065 HMDB01067 C12270 5255
(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 13.92 379.13805 5.54
Cladinose 26.73 176.104 6.08
3-(5'-methylthio)pentylmalic acid 12.9 250.08742 8.476
DL-Mandelic acid 17.39 152.04633 6.315
2-Hydroxyhippuric acid 20 195.05249 7.61 ONJSZLXSECQROL-UHFFFAOYSA-N 529 9835 HMDB00840 C07588 10253
4-Hydroxy-3-(sulfooxy)benzoic acid 15 233.98317 5.513
2-O-(6-phosphono-alpha-D-mannosyl)-D-glyceric acid 19.61 348.04716 2.009
1704069 16.67 142.09837 8.424
O-(3-Carboxypropanoyl)homoserine 23.66 219.07383 2.242
N-Formylmethionine 21.62 177.04517 5.597 PYUSHNKNPOHWEZ-YFKPBYRVSA-N 1379 887 C03145 439750
3,3-Dimethylglutaric acid 15.87 160.07259 7.408 DUHQIGLHYXLKAE-UHFFFAOYSA-N 184 19739 HMDB02441 20984
4-Ethyl-2,6-dihydroxyphenyl hydrogen sulfate 13.33 234.01954 5.525
N-Acetyl-D-galactosamine 4-sulfate 26.67 301.04682 1.471 WHCJUIFHMJFEFZ-UIAUGNHASA-N 1476 393546 HMDB00781 446101
H-GLU-VAL-OH 29.51 246.12125 5.772
1780537 27.59 216.13581 7.736
Phenylacetic acid 12.9 136.05133 8.697 WLJVXDMOQOGPHL-UHFFFAOYSA-N 5530 10181341 HMDB00209 C07086 999
1726196 38.04 174.0631 1.519 HXFOXFJUNFFYMO-BYPYZUCNSA-N 1384 90090 HMDB06028 99715
4a,5-dihydroriboflavin 16.67 378.15292 6.958
Proacacipetalin 11.11 259.10548 6.526
3-Methylazelaic acid 34.62 202.12001 7.205
Chenodeoxycholic acid 3-sulfate 14.29 472.24967 10.94
2-Ethylglutaric acid 32.53 160.07252 4.407
2,2-Dimethylsuccinic acid 18.92 146.05681 6.439 GOHPTLYPQCTZSE-UHFFFAOYSA-N 129 11209 HMDB02074 11701
3-Hydroxyoctanoic acid 26.39 160.10907 8.539
Paracetamol 12.5 151.06232 5.622 RZVAJINKPMORJF-UHFFFAOYSA-N 291 1906 1983
D-4-PHOSPHOERYTHRONIC ACID 12.96 216.003 2.323
Crotonic acid 12.5 86.03533 2.526 LDHQCZJRKDOVOX-NSCUHMNNSA-N 2732 552744 HMDB10720 C01771 637090
2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid 46.84 191.07863 2.236
D-Glucopyranuronic acid 31.78 194.042 9.264
10-Hydroxydecanoic acid 21.43 188.14055 8.934 YJCJVMMDTBEITC-UHFFFAOYSA-N 280 66903 C02774 74300
Sebacic acid 41.3 202.11994 7.043 CXMXRPHRNRROMY-UHFFFAOYSA-N 916 5004 HMDB00792 C08277 5192
Vanillyl alcohol 16.67 154.06223 7.011 ZENOXNGFMSCLLL-UHFFFAOYSA-N 6572 56139 HMDB32012 C06317 62348
(6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol 17.86 204.13565 8.401
N-(3-Carboxypropanoyl)-5-hydroxynorvaline 25 233.08954 5.366
trp-pro 11.11 301.14236 6.945
Erythritol 16.67 122.05698 1.449
Traumatic Acid 13.33 228.13588 9.981
2,6-Dideoxy-3-C-methyl-beta-L-ribo-hexopyranose 13.51 162.08822 6.462
Hexose 26.62 180.06443 1.468
3-(Sulfooxy)butanoic acid 17.39 184.00344 1.715
4-Oxo-2-propylpentanoic acid 29.17 158.09336 6.866
Hexitol 13.04 182.07815 1.47
5-Acetamidopentanoic acid 10 159.0885 6.836
L-Glutathione oxidized 40.43 612.15221 1.947 YPZRWBKMTBYPTK-BJDJZHNGSA-N 471 58835 C00127 65359
3-Methyladipic acid 27.5 160.07258 6.938 SYEOWUNSTUDKGM-UHFFFAOYSA-N 209 11789 12292
2-Anisic acid 18.18 152.04632 7.68 ILUJQPXNXACGAN-UHFFFAOYSA-N 1252 10892 HMDB32604 11370
Vanillin 10 152.04626 8.49 MWOOGOJBHIARFG-UHFFFAOYSA-N 2529 13860434 HMDB12308 1183?from=summary
Vanillyllactic acid 19 226.0858 7.81
2-Keto-glutaramic acid 27.78 145.0364 1.639
N-Propionylmethionine 11.36 205.07635 7.17
5-Hydroxyvalproic acid 24.53 160.10905 7.904
(2S)-2-Acetamido-4-aminobutanoic acid 15.87 160.08384 5.435
Diethyl (2R,3R)-2-hydroxy-3-methylsuccinate 13.4 204.09913 6.308
3,4-Methylenesebacic acid 11.9 226.12016 9.28
NP-012551 20 168.04125 6.863
3,5-Dimethoxybenzoic acid 14.71 182.05712 9.386 IWPZKOJSYQZABD-UHFFFAOYSA-N 3305 13693 14332
Prostaglandin B1 10.34 336.23041 11.492 YBHMPNRDOVPQIN-VSOYFRJCSA-N 563 4444076 HMDB02982 C00959 5280388
N-Acetyl-L-glutamic acid 46.02 189.06301 1.58 RFMMMVDNIPUKGG-YFKPBYRVSA-N 1832 64077 C00624 70914
1778635 23.68 188.06773 6.103
2-Hydroxy-4-(methylthio)butanoic acid 22.22 150.03445 5.657 ONFOSYPQQXJWGS-UHFFFAOYSA-N 149 10946 11427
13,14-Dihydro-15-keto Prostaglandin J2 11.76 316.20402 12.846
L-(+)-Leucine 9.68 131.09346 7.072
Linamarin 15.79 247.10526 7.019
1-O-[4-(1H-Indol-3-yl)butanoyl]-beta-D-glucopyranose 15.69 365.14882 6.777
3-Hydroxyheptanoic acid 35.2 146.09327 6.538
pentahomomethionine 9.76 219.12895 8.091
5-Hydroxydecanedioic acid 32.5 218.11478 6.963
(2R)-7-Methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl ß-D-glucopyranoside 23.91 357.10956 2.86
2-(6-Hydroxyhexyl)-3-methylenesuccinic acid 19.64 230.11515 8.064 DHVXMTMJTVCPBB-UHFFFAOYSA-N 7925 22369660 23872059
L-(+)-Aspartic acid 27.27 133.03639 1.397 CKLJMWTZIZZHCS-REOHCLBHSA-N 462 5745 HMDB00191 C00049 5960
Mesalamine 15.79 153.04161 5.669 KBOPZPXVLCULAV-UHFFFAOYSA-N 1199 3933 HMDB14389 4075
Xylitol 17.24 152.06743 1.469 HEBKCHPVOIAQTA-SCDXWVJYSA-N 3192 6646 C00379 6912
Bialaphos 11.22 323.12177 2.55 GINJFDRNADDBIN-FXQIFTODSA-N 1577 104343 C06457 5462314
6-Aminonicotinic acid 10.53 138.04174 4.494 ZCIFWRHIEBXBOY-UHFFFAOYSA-N 175 17469 18496
3-tert-Butyladipic acid 26.19 202.11993 7.952 LHSCNQRBIIDZCB-UHFFFAOYSA-N 3328 89392 98967
(10S)-Juvenile hormone III acid diol 23.64 270.18324 9.155
2-Hydroxy-1,2-diphenylethyl hydrogen sulfate 11.4 294.05652 9.722
ALA-GLU 35.64 218.08978 1.715
8-Iso-15-keto-prostaglandin-F2ß 20 352.22518 9.629
PHENYLBUTYRIC ACID 16.13 164.08284 10.426 OBKXEAXTFZPCHS-UHFFFAOYSA-N 3074 4611 HMDB00543 4775
4-Hydroxy-L-threonine 26.92 135.05324 4.712
2,4-Dimethylpimelic acid 27.91 188.10411 6.161
2-Hydroxy-6-keto-2,4-heptadienoate 11.9 156.0414 3.52
γ-Glutamyl phosphate 10.53 227.01782 1.786
Phenol 18.18 94.04045 2.339 ISWSIDIOOBJBQZ-UHFFFAOYSA-N 3052 971 HMDB00228 C00146 996
Heptanoic acid 31.25 130.09823 7.668 MNWFXJYAOYHMED-UHFFFAOYSA-N 2836 7803 HMDB00666 C17714 8094
N-4-hydroxyphenylacetylglutamic acid 27.94 281.09008 7.374
Hydroxy acrylic acid 11.11 88.01556 7.264
NP-021698 27.78 223.08421 6.026
2H-1,4-Benzoxazin-3(4H)-one 12.5 149.04689 6.422
D-Ribulose 5-phosphate 33.33 230.01893 1.4 FNZLKVNUWIIPSJ-UHNVWZDZSA-N 1529 388327 HMDB00618 C00199 439184
ACETYL ARGININE 29.27 216.1217 1.685 SNEIUMQYRCDYCH-LURJTMIESA-N 515 92866 HMDB04620 67427
JWH 018 N-(5-hydroxypentyl) ß-D-Glucuronide 38.98 533.21089 5.301
ß-D-Glucopyranuronic acid 61.76 194.04198 1.246
gamma-Glutamyl-N~5~-acetylornithine 23.47 303.14326 5.794
7-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-5-yl ß-D-glucopyranoside 20.83 434.12146 8.043
3-[(2Z)-1-Hydroxy-2-buten-2-yl]pentanedioic acid 25.86 202.08353 6.606
Caprylic acid 21.88 144.114 11.683 WWZKQHOCKIZLMA-UHFFFAOYSA-N 2704 370 HMDB00482 C06423 379
alpha-ketoadipic acid 26.74 160.03616 2.808
APM 14.29 175.08361 5.195
N-Methylglutamine 10.11 160.08349 3.846
3-Phosphoglyceric acid 44.44 185.99228 1.439 OSJPPGNTCRNQQC-UHFFFAOYSA-N 366 704 HMDB00807 C00597 724
a-Lactose 46.15 388.12206 1.484
Dodecanedioic acid 30.3 230.15159 8.009 TVIDDXQYHWJXFK-UHFFFAOYSA-N 1182 12213 HMDB00623 C02678 12736
6-Oxohexanoic acid 40 130.06183 6.768
10-oxo-8-decenoic acid 26.32 184.10923 9.023
Resolvin E1 20.51 350.20958 9.419 AOPOCGPBAIARAV-OTBJXLELSA-N 9922 8648499 10473088
6-Hydroxy-2-oxohexanoic acid 29.63 146.05678 7.438
Heterodendrin 12.73 261.12138 6.978
. 23.31 186.16118 9.115 IPCSVZSSVZVIGE-UHFFFAOYSA-N 9949 960 985
4-(5,6-Dihydroxy-6-methyl-1-hepten-2-yl)-1-methyl-1,2-cyclohexanediol 25 272.199 8.057
4-Methylcatechol 21.43 124.05116 7.79 ZBCATMYQYDCTIZ-UHFFFAOYSA-N 1699 9564 HMDB00873 C06730 9958
(3-Hydroxybenzyl)malonic acid 16.39 210.05224 7.932
Decanoic acid 16.67 172.1455 13.48 GHVNFZFCNZKVNT-UHFFFAOYSA-N 2726 2863 HMDB00511 C01571 2969
MFCD00041500 19.05 278.15198 13.643 DJDSLBVSSOQSLW-UHFFFAOYSA-N 2914 19208 C03343 20393
guaietolin 12.07 212.10441 8.682
3-Hydroxysuberic acid 33.33 190.0834 6.52
Succinylacetone 29.41 158.05695 6.657
L-(+)-Tartaric acid 63.64 150.01555 8.118 FEWJPZIEWOKRBE-JCYAYHJZSA-N 1245 392277 HMDB00956 444305
(2,4-Dihydroxyphenyl)(oxo)acetic acid 9.76 182.02081 6.24
6-Methoxysalicylic acid 21.05 168.04119 7.583 AAUQLHHARJUJEH-UHFFFAOYSA-N 271 514231 591524
Glu-Met 27.03 278.09385 1.787
2-isopropylmaleic acid 11.11 158.05694 5.422
1-S-[N-(Sulfooxy)propanimidoyl]-1-thio-beta-D-glucopyranose 15.46 347.03392 6.029
8-Amino-7-oxononanoic acid 16.67 187.12022 8.029
Salicylic acid 15 138.03065 7.058 YGSDEFSMJLZEOE-UHFFFAOYSA-N 643 331 HMDB01895 C00805 338
Methyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate 20 212.06803 5.883
dihydrozeatin-9-N-glucoside-O-glucoside 10.14 545.229 9.084
2-(acetylamino)-3-(1H-indol-3-yl)propanoic acid 18.03 246.10008 7.932
4-Hydroxynonenal 9.52 156.11404 11.959
(1aS,1bS,2S,5aR,6S,6aS)-2-(beta-D-Glucopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl benzoate 14.71 466.14786 8.17
N(2)-succinyl-L-citrulline 17.46 275.11211 2.672
Phenylethyl alcohol 11.11 122.07197 7.81
NP-021797 16.36 214.15651 10.693
2374 12.31 190.08342 5.422
5-[({(2R,4S,5R)-5-[1-Methyl-3-(2-thienyl)-1H-pyrazol-5-yl]-1-azabicyclo[2.2.2]oct-2-yl}methyl)amino]-5-oxopentanoic acid 10 416.18721 11 VYBHBSBDHQAFGG-XHSDSOJGSA-N 9054 21380902 40779355
2,2-Bis(hydroxymethyl)propionic acid 20.69 134.05679 1.708 PTBDIHRZYDMNKB-UHFFFAOYSA-N 3259 70865 78501
3-Hydroxy-2-methylpyridine 20 109.05115 3.855 AQSRRZGQRFFFGS-UHFFFAOYSA-N 1736 63884 70719
1773648 30.58 174.05199 5.021
Matairesinol 12 358.14194 9.895 MATGKVZWFZHCLI-LSDHHAIUSA-N 7908 106491 HMDB35698 C10682 119205
Protocatechuic acid 10.77 154.02561 6.099 YQUVCSBJEUQKSH-UHFFFAOYSA-N 144 71 HMDB01856 C00230 72
Glycocholic acid 9.52 465.30914 9.957 RFDAIACWWDREDC-FRVQLJSFSA-N 429 9734 C01921 10140
Norepinephrine sulfate 9.47 249.03043 4.64
D-Erythritol 4-phosphate 13.22 202.02362 2.505
N-Acetyl-L-leucine 11.93 173.10435 5.827 WXNXCEHXYPACJF-ZETCQYMHSA-N 512 1918 HMDB11756 C02710 70912
Prostaglandin E2 13.33 352.22518 10.278
4-[(E)-2-{3,5-Dihydroxy-4-[(1E)-3-hydroxy-3-methyl-1-buten-1-yl]phenyl}vinyl]phenyl hydrogen sulfate 11.54 392.09292 9.522
2-Benzyl-2-hydroxysuccinic acid 15.07 224.06822 8.668
ZINGEROL 13.79 196.10933 7.421
Methyl 3-hydroxyhexanoate 28.13 146.09329 7.954
12-Epileukotriene B4 12.31 318.21973 12.034 VNYSSYRCGWBHLG-CBBLYLIKSA-N 9883 4446254 5283130
N-Acetyl-L-histidine 11.29 197.07924 1.534
3-[(2Z)-1-Oxo-2-buten-2-yl]pentanedioic acid 22.22 200.06773 6.169
2-Hydroxybenzyl alcohol 11.76 124.05124 6.523 CQRYARSYNCAZFO-UHFFFAOYSA-N 146 4962 HMDB59709 C02323 5146
(Ac)2-L-Lys-D-Ala 16.22 301.16385 5.101
2347 10 142.09836 8.795
Glycerol 5-hydroxydecanoate 20.37 262.17801 9.092
HIL 20 147.08843 5.321
Glycerol 3-phosphate 15 172.01263 1.249 AWUCVROLDVIAJX-UHFFFAOYSA-N 1489 734 C03189 754
(8E)-10-Hydroxy-8-decenoic acid 25 186.12486 9.253
2-(Acetylamino)-4-phenylbutanoic acid 15.63 221.10469 8.52 CNQZAOFOKXXEOB-UHFFFAOYSA-N 4326 198342 227943
(1S,5R)-5-Isopropenyl-2-methyl-2-cyclohexen-1-yl beta-D-glucopyranoside 18.6 314.17333 10.396
4-hydroxy-4-(indol-3-ylmethyl)glutamic acid 23.53 292.10564 5.931
n-heptanoic acid 16.95 130.09826 10.705 MNWFXJYAOYHMED-UHFFFAOYSA-N 2836 7803 HMDB00666 C17714 8094
MW5143500 17.65 182.05708 6.452 DZAUWHJDUNRCTF-UHFFFAOYSA-N 142 308986 HMDB00423 C10447 348154
Succinic acid 10.91 118.02658 2.311 KDYFGRWQOYBRFD-UHFFFAOYSA-N 1395 1078 HMDB00254 C00042 1110
(.+/-.)-Tartaric acid 13.33 150.01702 1.585 FEWJPZIEWOKRBE-UHFFFAOYSA-N 7185 852 HMDB59916 C00552 875
α-Isopropylmalate 40.91 176.06762 5.739 BITYXLXUCSKTJS-UHFFFAOYSA-N 154 76 HMDB00402 77
(2R,3R,4S,5S,6R)-2-{[(2E)-4-ethenyl-2,5-dimethylhexa-2,5-dien-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 15.91 360.17869 8.55
Leucyltryptophan 15.63 317.17399 7.371
10-Undecenoic acid 10.84 184.14558 8.707
3-Hydroxyundecanoic acid 16.49 202.15638 9.791
sinapaldehyde glucoside 21.57 370.12541 7.942
N-Acetylleucylleucine 13.04 286.19026 8.062
2-oxohex-4-enoic acid 20 128.04622 6.503
3-Hydroxymethyl-phenol 15.38 124.05121 5.118 OKVJCVWFVRATSG-UHFFFAOYSA-N 147 100 HMDB59712 C03351 102
(1R,2S)-1-(7,8-Dihydro-6-pteridinyl)-1,2-propanediol 10 208.09414 5.279
2-Butoxyacetic acid 21.59 132.07754 9.275 AJQOASGWDCBKCJ-UHFFFAOYSA-N 1513 38273 HMDB41844 41958
(E)-p-coumaric acid 11.76 164.04649 7.826 NGSWKAQJJWESNS-ZZXKWVIFSA-N 539 553148 HMDB02035 C00811 637542
Gentisic acid 20.59 154.02563 6.572 WXTMDXOMEHJXQO-UHFFFAOYSA-N 110 3350 HMDB00152 C00628 3469
Flavin mononucleotide (FMN) 31.25 456.10499 6.424 FVTCRASFADXXNN-SCRDCRAPSA-N 589 690 HMDB01520 C00061 643976
MO7700000 17.65 144.11395 8.909 OBETXYAYXDNJHR-UHFFFAOYSA-N 6553 8373 HMDB31230 8697
glu-leu 19.19 260.1373 5.998
2-Hydroxy-4-(4-hydroxyphenyl)butanoic acid 10.53 196.07072 7.543 NDXWYVRAUFPPEJ-UHFFFAOYSA-N 7617 15875104 17760167
3-Hydroxytetradecanedioic acid 40.3 274.17827 9.64
N-Pentanoylphenylalanine 11.54 249.13642 9.984
Levulinic acid 24.39 116.04619 9.893 JOOXCMJARBKPKM-UHFFFAOYSA-N 6566 11091 HMDB00720 11579
coenzyme F420-1 16.67 644.14007 6.06
Threonylleucine 21.13 232.14201 4.749
2-Amino-9,10-epoxy-8-oxodecanoic acid 13.79 215.11536 7.562
L-alpha-Aspartyl-L-phenylalanine 12.73 280.10558 5.43 YZQCXOFQZKCETR-UWVGGRQHSA-N 327 2564796 HMDB00706 93078
NP-018716 33.33 198.12505 11.55
8-Hydroxy-5,6-octadienoic acid 23.81 156.07777 6.159
MFCD00154340 20.31 188.14053 10.955
3-Hydroxynonanoic acid 40 174.12483 9.345
Misoprostol acid 13.79 368.2564 8.659 CNWGPXZGIIOYDL-MKYGPDKMSA-N 7585 4941043 6436406
(6E,8R,10Z)-8-Hydroxy-3-oxo-6,10-hexadecadienoic acid 18.64 282.1837 9.518
Leu-Leu 11.11 244.17852 6.239
7-Hydroxy-2-oxo-2H-chromen-8-yl beta-D-glucopyranoside 33.33 340.07894 5.622
11-Dehydro thromboxane B2 11.22 368.22007 9.999 KJYIVXDPWBUJBQ-UHHGALCXSA-N 9859 4444414 5280891
olivetolic acid 12.64 224.10437 8.487
(6R,8Z)-6-Hydroxy-3-oxo-8-tetradecenoic acid 17.28 256.16746 8.978
9(S)-HpOTrE 17.72 310.21473 11.654
7-Oxoheptanoic acid 39.13 144.07759 5.677
S-(Formylmethyl)glutathione 20 349.09453 3.486
DL-Lysine 14.89 146.10443 1.183 KDXKERNSBIXSRK-UHFFFAOYSA-N 482 843 C16440 866
(±)-1-Octen-3-ol 15.38 128.11896 9.389
Prostaglandin F1a 11.11 356.25655 10.407
Myrmicacin 20.37 188.14056 10.609 FYSSBMZUBSBFJL-UHFFFAOYSA-N 200 24790 HMDB02203 26612
Glutaric acid 12.12 132.04252 5.129 JFCQEDHGNNZCLN-UHFFFAOYSA-N 1231 723 HMDB00661 C00489 743
12-Hydroxylauric acid 12.5 216.17223 11.558 ZDHCZVWCTKTBRY-UHFFFAOYSA-N 281 71366 HMDB02059 C08317 79034
3-oxolauric acid 13.89 214.15648 12.234
5-Phenylvaleric acid 14.52 178.09862 12.066
glucoerucin 14.29 421.05001 8.281
N-Acetyl-Trp-OH 12.22 246.10021 8.096
Leu-Val 14.81 230.16274 5.377
L-decyline 17.65 187.15657 5.411
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[6-(3-methylbut-2-enylamino)purin-9-yl]tetrahydropyran-3,4,5-triol 10.14 365.16975 5.414
METABOLITES_END
#END