#METABOLOMICS WORKBENCH bhoffmann18_20230626_900002 DATATRACK_ID:4117 STUDY_ID:ST002759 ANALYSIS_ID:AN004479 PROJECT_ID:PR001719
VERSION 1
CREATED_ON June 26, 2023, 9:34 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 (Kidney cortex)
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 - 20211007_Blank_Cowley3_C18pos_1 Treatment:n/a | Source:n/a Instrument Mode=C18positive; Biological Replicate=n/a; CF=Plasma; RAW_FILE_NAME=20211007_Blank_Cowley3_C18pos_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211007_Blank_Cowley3_C18pos_2 Treatment:n/a | Source:n/a Instrument Mode=C18positive; Biological Replicate=n/a; CF=Plasma; RAW_FILE_NAME=20211007_Blank_Cowley3_C18pos_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211007_Blank_Cowley3_C18pos_3 Treatment:n/a | Source:n/a Instrument Mode=C18positive; Biological Replicate=n/a; CF=Plasma; RAW_FILE_NAME=20211007_Blank_Cowley3_C18pos_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211007_Blank_Cowley3_C18pos_4 Treatment:n/a | Source:n/a Instrument Mode=C18positive; Biological Replicate=n/a; CF=Plasma; RAW_FILE_NAME=20211007_Blank_Cowley3_C18pos_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211007_Blank_Cowley3_C18pos_5 Treatment:n/a | Source:n/a Instrument Mode=C18positive; Biological Replicate=n/a; CF=Plasma; RAW_FILE_NAME=20211007_Blank_Cowley3_C18pos_5; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211007_Blank_Cowley3_C18pos_6 Treatment:n/a | Source:n/a Instrument Mode=C18positive; Biological Replicate=n/a; CF=Plasma; RAW_FILE_NAME=20211007_Blank_Cowley3_C18pos_6; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211007_Blank_Cowley3_C18pos_7 Treatment:n/a | Source:n/a Instrument Mode=C18positive; Biological Replicate=n/a; CF=Plasma; RAW_FILE_NAME=20211007_Blank_Cowley3_C18pos_7; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211007_Blank_Cowley3_C18pos_8 Treatment:n/a | Source:n/a Instrument Mode=C18positive; Biological Replicate=n/a; CF=Plasma; RAW_FILE_NAME=20211007_Blank_Cowley3_C18pos_8; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_2_27-406_C18pos Treatment:HS14 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_2_27-406_C18pos; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_2_27-406_C18pos_rep Treatment:HS14 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_2_27-406_C18pos_rep; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_4_29-413_C18pos Treatment:HS14 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_4_29-413_C18pos; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_4_29-413_C18pos_rep Treatment:HS14 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_4_29-413_C18pos_rep; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_5_25-405_C18pos Treatment:HS14 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_5_25-405_C18pos; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_5_25-405_C18pos_rep Treatment:HS14 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_5_25-405_C18pos_rep; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_9_23-402_C18pos Treatment:HS14 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_9_23-402_C18pos; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_9_23-402_C18pos_rep Treatment:HS14 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_9_23-402_C18pos_rep; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_15_21-391_C18pos Treatment:HS14 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_15_21-391_C18pos; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_15_21-391_C18pos_rep Treatment:HS14 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_15_21-391_C18pos_rep; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_1_17-434_C18pos Treatment:HS21 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_1_17-434_C18pos; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_1_17-434_C18pos_rep Treatment:HS21 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_1_17-434_C18pos_rep; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_3_11-417_C18pos Treatment:HS21 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_3_11-417_C18pos; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_3_11-417_C18pos_rep Treatment:HS21 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_3_11-417_C18pos_rep; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_6_15-429_C18pos Treatment:HS21 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_6_15-429_C18pos; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_6_15-429_C18pos_rep Treatment:HS21 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_6_15-429_C18pos_rep; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_7_13-421_C18pos Treatment:HS21 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_7_13-421_C18pos; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_7_13-421_C18pos_rep Treatment:HS21 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_7_13-421_C18pos_rep; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_13_19-463_C18pos Treatment:HS21 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_13_19-463_C18pos; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_13_19-463_C18pos_rep Treatment:HS21 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_13_19-463_C18pos_rep; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_8_9-470_C18pos Treatment:LS | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_8_9-470_C18pos; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_8_9-470_C18pos_rep Treatment:LS | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_8_9-470_C18pos_rep; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_10_5-468_C18pos Treatment:LS | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_10_5-468_C18pos; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_10_5-468_C18pos_rep Treatment:LS | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_10_5-468_C18pos_rep; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_11_7-469_C18pos Treatment:LS | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_11_7-469_C18pos; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_11_7-469_C18pos_rep Treatment:LS | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_11_7-469_C18pos_rep; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_12_3-467_C18pos Treatment:LS | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_12_3-467_C18pos; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_12_3-467_C18pos_rep Treatment:LS | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_12_3-467_C18pos_rep; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_14_1-466_C18pos Treatment:LS | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_14_1-466_C18pos; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_14_1-466_C18pos_rep Treatment:LS | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_14_1-466_C18pos_rep; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_QC-Pool_C18pos_10uL_1 Treatment:n/a | Source:Cortex Pool Instrument Mode=C18positive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_QC-Pool_C18pos_10uL_1; Sample Type=Quality Control; Sample Group=n/a, Cortex Pool
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_QC-Pool_C18pos_10uL_2 Treatment:n/a | Source:Cortex Pool Instrument Mode=C18positive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_QC-Pool_C18pos_10uL_2; Sample Type=Quality Control; Sample Group=n/a, Cortex Pool
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_QC-Pool_C18pos_10uL_3 Treatment:n/a | Source:Cortex Pool Instrument Mode=C18positive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_QC-Pool_C18pos_10uL_3; Sample Type=Quality Control; Sample Group=n/a, Cortex Pool
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_QC-Pool_C18pos_10uL_3_20220108155548 Treatment:n/a | Source:Cortex Pool Instrument Mode=C18positive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_QC-Pool_C18pos_10uL_3_20220108155548; Sample Type=Quality Control; Sample Group=n/a, Cortex Pool
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Blank_C18pos_1 Treatment:n/a | Source:n/a Instrument Mode=C18positive; Biological Replicate=n/a; CF=Cortex; 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 Instrument Mode=C18positive; Biological Replicate=n/a; CF=Cortex; 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 Instrument Mode=C18positive; Biological Replicate=n/a; CF=Cortex; 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 Instrument Mode=C18positive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Blank_C18pos_3_20220108145336; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_1_23-402_C18neg Treatment:HS14 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_1_23-402_C18neg; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_1_23-402_C18neg_rep Treatment:HS14 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_1_23-402_C18neg_rep; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_3_25-405_C18neg Treatment:HS14 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_3_25-405_C18neg; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_3_25-405_C18neg_rep Treatment:HS14 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_3_25-405_C18neg_rep; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_5_21-391_C18neg Treatment:HS14 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_5_21-391_C18neg; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_5_21-391_C18neg_rep Treatment:HS14 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_5_21-391_C18neg_rep; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_10_29-413_C18neg Treatment:HS14 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_10_29-413_C18neg; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_10_29-413_C18neg_rep Treatment:HS14 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_10_29-413_C18neg_rep; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_14_27-406_C18neg Treatment:HS14 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_14_27-406_C18neg; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_14_27-406_C18neg_rep Treatment:HS14 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_14_27-406_C18neg_rep; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_1_17-434_C18neg Treatment:HS21 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_1_17-434_C18neg; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_1_17-434_C18neg_rep Treatment:HS21 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_1_17-434_C18neg_rep; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_4_19-463_C18neg Treatment:HS21 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_4_19-463_C18neg; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_4_19-463_C18neg_rep Treatment:HS21 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_4_19-463_C18neg_rep; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_7_13-421_C18neg Treatment:HS21 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_7_13-421_C18neg; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_7_13-421_C18neg_rep Treatment:HS21 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_7_13-421_C18neg_rep; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_13_15-429_C18neg Treatment:HS21 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_13_15-429_C18neg; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_13_15-429_C18neg_rep Treatment:HS21 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_13_15-429_C18neg_rep; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_15_11-417_C18neg Treatment:HS21 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_15_11-417_C18neg; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_15_11-417_C18neg_rep Treatment:HS21 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_15_11-417_C18neg_rep; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_6_1-466_C18neg Treatment:LS | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_6_1-466_C18neg; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_6_1-466_C18neg_rep Treatment:LS | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_6_1-466_C18neg_rep; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_8_9-470_C18neg Treatment:LS | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_8_9-470_C18neg; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_8_9-470_C18neg_rep Treatment:LS | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_8_9-470_C18neg_rep; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_9_5-468_C18neg Treatment:LS | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_9_5-468_C18neg; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_9_5-468_C18neg_rep Treatment:LS | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_9_5-468_C18neg_rep; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_11_7-469_C18neg Treatment:LS | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_11_7-469_C18neg; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_11_7-469_C18neg_rep Treatment:LS | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_11_7-469_C18neg_rep; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_12_3-467_C18neg Treatment:LS | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_12_3-467_C18neg; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_12_3-467_C18neg_rep Treatment:LS | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_12_3-467_C18neg_rep; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_QC-Pool_C18neg_10uL_1 Treatment:n/a | Source:Cortex Pool Instrument Mode=C18negative; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_QC-Pool_C18neg_10uL_1; Sample Type=Quality Control; Sample Group=n/a, Cortex Pool
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_QC-Pool_C18neg_10uL_2 Treatment:n/a | Source:Cortex Pool Instrument Mode=C18negative; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_QC-Pool_C18neg_10uL_2; Sample Type=Quality Control; Sample Group=n/a, Cortex Pool
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_QC-Pool_C18neg_10uL_3 Treatment:n/a | Source:Cortex Pool Instrument Mode=C18negative; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_QC-Pool_C18neg_10uL_3; Sample Type=Quality Control; Sample Group=n/a, Cortex Pool
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_QC-Pool_C18neg_10uL_3_20220110001401 Treatment:n/a | Source:Cortex Pool Instrument Mode=C18negative; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_QC-Pool_C18neg_10uL_3_20220110001401; Sample Type=Quality Control; Sample Group=n/a, Cortex Pool
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Blank_C18neg_1 Treatment:n/a | Source:n/a Instrument Mode=C18negative; Biological Replicate=n/a; CF=Cortex; 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 Instrument Mode=C18negative; Biological Replicate=n/a; CF=Cortex; 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 Instrument Mode=C18negative; Biological Replicate=n/a; CF=Cortex; 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 Instrument Mode=C18negative; Biological Replicate=n/a; CF=Cortex; 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 Instrument Mode=C18negative; Biological Replicate=n/a; CF=OM; 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 Instrument Mode=C18negative; Biological Replicate=n/a; CF=OM; 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 Instrument Mode=C18negative; Biological Replicate=n/a; CF=OM; 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 Instrument Mode=C18negative; Biological Replicate=n/a; CF=OM; RAW_FILE_NAME=20220111_Cowley3_Blank_C18neg_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_1_27-406_HILICpos Treatment:HS14 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_1_27-406_HILICpos; Sample Type=Sample; Sample Group=HS14
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_1_27-406_HILICpos_rep Treatment:HS14 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_1_27-406_HILICpos_rep; Sample Type=Sample; Sample Group=HS14
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_2_23-402_HILICpos Treatment:HS14 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_2_23-402_HILICpos; Sample Type=Sample; Sample Group=HS14
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_2_23-402_HILICpos_rep Treatment:HS14 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_2_23-402_HILICpos_rep; Sample Type=Sample; Sample Group=HS14
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_3_25-405_HILICpos Treatment:HS14 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_3_25-405_HILICpos; Sample Type=Sample; Sample Group=HS14
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_3_25-405_HILICpos_rep Treatment:HS14 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_3_25-405_HILICpos_rep; Sample Type=Sample; Sample Group=HS14
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_12_29-413_HILICpos Treatment:HS14 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_12_29-413_HILICpos; Sample Type=Sample; Sample Group=HS14
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_12_29-413_HILICpos_rep Treatment:HS14 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_12_29-413_HILICpos_rep; Sample Type=Sample; Sample Group=HS14
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_13_21-391_HILICpos Treatment:HS14 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_13_21-391_HILICpos; Sample Type=Sample; Sample Group=HS14
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_13_21-391_HILICpos_rep Treatment:HS14 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_13_21-391_HILICpos_rep; Sample Type=Sample; Sample Group=HS14
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_4_19-463_HILICpos Treatment:HS21 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_4_19-463_HILICpos; Sample Type=Sample; Sample Group=HS21
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_4_9-463_HILICpos_rep Treatment:HS21 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_4_9-463_HILICpos_rep; Sample Type=Sample; Sample Group=HS21
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_6_17-434_HILICpos Treatment:HS21 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_6_17-434_HILICpos; Sample Type=Sample; Sample Group=HS21
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_6_17-434_HILICpos_rep Treatment:HS21 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_6_17-434_HILICpos_rep; Sample Type=Sample; Sample Group=HS21
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_8_15-429_HILICpos Treatment:HS21 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_8_15-429_HILICpos; Sample Type=Sample; Sample Group=HS21
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_8_15-429_HILICpos_rep Treatment:HS21 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_8_15-429_HILICpos_rep; Sample Type=Sample; Sample Group=HS21
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_11_11-417_HILICpos Treatment:HS21 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_11_11-417_HILICpos; Sample Type=Sample; Sample Group=HS21
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_11_11-417_HILICpos_rep Treatment:HS21 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_11_11-417_HILICpos_rep; Sample Type=Sample; Sample Group=HS21
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_14_13-421_HILICpos Treatment:HS21 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_14_13-421_HILICpos; Sample Type=Sample; Sample Group=HS21
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_14_13-421_HILICpos_rep Treatment:HS21 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_14_13-421_HILICpos_rep; Sample Type=Sample; Sample Group=HS21
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_5_1-466_HILICpos Treatment:LS | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_5_1-466_HILICpos; Sample Type=Sample; Sample Group=LS
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_5_1-466_HILICpos_rep Treatment:LS | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_5_1-466_HILICpos_rep; Sample Type=Sample; Sample Group=LS
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_7_7-469_HILICpos Treatment:LS | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_7_7-469_HILICpos; Sample Type=Sample; Sample Group=LS
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_7_7-469_HILICpos_rep Treatment:LS | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_7_7-469_HILICpos_rep; Sample Type=Sample; Sample Group=LS
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_9_3-467_HILICpos Treatment:LS | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_9_3-467_HILICpos; Sample Type=Sample; Sample Group=LS
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_9_3-467_HILICpos_rep Treatment:LS | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_9_3-467_HILICpos_rep; Sample Type=Sample; Sample Group=LS
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_10_9-470_HILICpos Treatment:LS | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_10_9-470_HILICpos; Sample Type=Sample; Sample Group=LS
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_10_9-470_HILICpos_rep Treatment:LS | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_10_9-470_HILICpos_rep; Sample Type=Sample; Sample Group=LS
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_15_5-468_HILICpos Treatment:LS | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_15_5-468_HILICpos; Sample Type=Sample; Sample Group=LS
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_15_5-468_HILICpos_rep Treatment:LS | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_15_5-468_HILICpos_rep; Sample Type=Sample; Sample Group=LS
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Blank_HILICpos_1_20220114102319 Treatment:n/a | Source:n/a Instrument Mode=HILICpositive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_1_20220114102319; Sample Type=Blank; Sample Group=n/a
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_QC-Pool_HILICpos_10uL_1_20220114125731 Treatment:n/a | Source:Cortex Pool Instrument Mode=HILICpositive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_QC-Pool_HILICpos_10uL_1_20220114125731; Sample Type=Quality Control; Sample Group=n/a
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Blank_HILICpos_2 Treatment:n/a | Source:n/a Instrument Mode=HILICpositive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_2; Sample Type=Blank; Sample Group=n/a
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_QC-Pool_HILICpos_10uL_2 Treatment:n/a | Source:Cortex Pool Instrument Mode=HILICpositive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_QC-Pool_HILICpos_10uL_2; Sample Type=Quality Control; Sample Group=n/a
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Blank_HILICpos_3 Treatment:n/a | Source:n/a Instrument Mode=HILICpositive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_3; Sample Type=Blank; Sample Group=n/a
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_QC-Pool_HILICpos_10uL_3 Treatment:n/a | Source:Cortex Pool Instrument Mode=HILICpositive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_QC-Pool_HILICpos_10uL_3; Sample Type=Quality Control; Sample Group=n/a
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Blank_HILICpos_4 Treatment:n/a | Source:n/a Instrument Mode=HILICpositive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_4; Sample Type=Blank; Sample Group=n/a
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_QC-Pool_HILICpos_10uL_4 Treatment:n/a | Source:Cortex Pool Instrument Mode=HILICpositive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_QC-Pool_HILICpos_10uL_4; Sample Type=Quality Control; Sample Group=n/a
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_2_23-402_HILICneg Treatment:HS14 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_2_23-402_HILICneg; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_2_23-402_HILICneg_rep Treatment:HS14 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_2_23-402_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_3_25-405_HILICneg Treatment:HS14 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_3_25-405_HILICneg; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_3_25-405_HILICneg_rep Treatment:HS14 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_3_25-405_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_5_29-413_HILICneg Treatment:HS14 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_5_29-413_HILICneg; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_5_29-413_HILICneg_rep Treatment:HS14 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_5_29-413_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_10_27-406_HILICneg Treatment:HS14 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_10_27-406_HILICneg; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_10_27-406_HILICneg_rep Treatment:HS14 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_10_27-406_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_13_21-391_HILICneg Treatment:HS14 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_13_21-391_HILICneg; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_13_21-391_HILICneg_rep Treatment:HS14 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_13_21-391_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_7_17-434_HILICneg Treatment:HS21 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_7_17-434_HILICneg; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_7_17-434_HILICneg_rep Treatment:HS21 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_7_17-434_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_8_19-463_HILICneg Treatment:HS21 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_8_19-463_HILICneg; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_8_19-463_HILICneg_rep Treatment:HS21 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_8_19-463_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_9_15-429_HILICneg Treatment:HS21 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_9_15-429_HILICneg; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_9_15-429_HILICneg_rep Treatment:HS21 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_9_15-429_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_12_11-417_HILICneg Treatment:HS21 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_12_11-417_HILICneg; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_12_11-417_HILICneg_rep Treatment:HS21 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_12_11-417_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_15_13-421_HILICneg Treatment:HS21 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_15_13-421_HILICneg; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_15_13-421_HILICneg_rep Treatment:HS21 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_15_13-421_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_1_1-466_HILICneg Treatment:LS | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_1_1-466_HILICneg; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_1_1-466_HILICneg_rep Treatment:LS | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_1_1-466_HILICneg_rep; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_4_3-467_HILICneg Treatment:LS | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_4_3-467_HILICneg; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_4_3-467_HILICneg_rep Treatment:LS | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_4_3-467_HILICneg_rep; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_6_5-468_HILICneg Treatment:LS | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_6_5-468_HILICneg; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_6_5-468_HILICneg_rep Treatment:LS | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_6_5-468_HILICneg_rep; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_11_9-470_HILICneg Treatment:LS | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_11_9-470_HILICneg; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_11_9-470_HILICneg_rep Treatment:LS | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_11_9-470_HILICneg_rep; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_14_7-469_HILICneg Treatment:LS | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_14_7-469_HILICneg; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_14_7-469_HILICneg_rep Treatment:LS | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_14_7-469_HILICneg_rep; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_QC-Pool_HILICneg_10uL_1 Treatment:n/a | Source:Cortex Pool Instrument Mode=HILICnegative; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_QC-Pool_HILICneg_10uL_1; Sample Type=Quality Control; Sample Group=n/a, Cortex Pool
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_QC-Pool_HILICneg_10uL_2 Treatment:n/a | Source:Cortex Pool Instrument Mode=HILICnegative; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_QC-Pool_HILICneg_10uL_2; Sample Type=Quality Control; Sample Group=n/a, Cortex Pool
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_QC-Pool_HILICneg_10uL_3 Treatment:n/a | Source:Cortex Pool Instrument Mode=HILICnegative; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_QC-Pool_HILICneg_10uL_3; Sample Type=Quality Control; Sample Group=n/a, Cortex Pool
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_QC-Pool_HILICneg_10uL_4 Treatment:n/a | Source:Cortex Pool Instrument Mode=HILICnegative; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_QC-Pool_HILICneg_10uL_4; Sample Type=Quality Control; Sample Group=n/a, Cortex Pool
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Blank_HILICneg_1 Treatment:n/a | Source:n/a Instrument Mode=HILICnegative; Biological Replicate=n/a; CF=Cortex; 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 Instrument Mode=HILICnegative; Biological Replicate=n/a; CF=Cortex; 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 Instrument Mode=HILICnegative; Biological Replicate=n/a; CF=Cortex; 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 Instrument Mode=HILICnegative; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Blank_HILICneg_4; Sample Type=Blank; Sample Group=n/a, n/a
#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 Kidney cortex
CO:STORAGE_CONDITIONS -80?
#TREATMENT
TR:TREATMENT_SUMMARY Rats (n=7, 10-11 weeks of age) were performed renal blood flow (RBF) probe
TR:TREATMENT_SUMMARY implantation and femoral arterial catheterization5. Briefly, rats were
TR:TREATMENT_SUMMARY anesthetized with isoflurane and arterial catheter was inserted. Following an
TR:TREATMENT_SUMMARY abdominal incision, RBF probe was implanted on left renal artery and the cable
TR:TREATMENT_SUMMARY was exposed at nape of the neck via the subcutaneous route. In addition to the
TR:TREATMENT_SUMMARY RBF probe implantation, renal venous catheter was inserted through the femoral
TR:TREATMENT_SUMMARY vein and placed in the left renal vein and secured to the luminal wall with 10-0
TR:TREATMENT_SUMMARY nylon. RBF and BP via arterial line were measured by conscious freely moving
TR:TREATMENT_SUMMARY rats and recorded on average of every minute for 24 h/day. After 7-10 days of
TR:TREATMENT_SUMMARY recovery period, 200 µL of arterial and renal venous blood were sampled and
TR:TREATMENT_SUMMARY that blood was replaced from donor rats before and following 7, 14 and 21 days
TR:TREATMENT_SUMMARY after the switch in diet from 0.4% (LS) to 4.0% (HS) salt diet (Dyets Inc,
TR:TREATMENT_SUMMARY Bethlehem, PA). Overnight urine (18 hours) from the day before the blood draw
TR:TREATMENT_SUMMARY was collected on ice. The kidneys were collected either at 14 days of HS (HS14)
TR:TREATMENT_SUMMARY or 21 days of HS (HS21). The kidneys of only LS fed SD rats were also collected
TR:TREATMENT_SUMMARY for comparison. The collected kidneys (n=5 for each group for metabolomics and
TR:TREATMENT_SUMMARY mRNAseq analysis) were dissected to cortex and outer medulla and snap frozen
TR:TREATMENT_SUMMARY with liquid nitrogen. Plasma, urine and tissue were stored in -80°C until
TR:TREATMENT_SUMMARY further analysis.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY Plasma/Urine Metabolite Extraction. Metabolites were extracted from 20 µL of
SP:SAMPLEPREP_SUMMARY plasma and 20 µL of urine from each SD rat in the study according to standard
SP:SAMPLEPREP_SUMMARY operating procedures in the Mass Spectrometry and Protein Chemistry Service at
SP:SAMPLEPREP_SUMMARY The Jackson Laboratory34. Metabolites were extracted using 500 µL of an ice
SP:SAMPLEPREP_SUMMARY cold 2:2:1 methanol:acetonitrile:water (MeOH:ACN:H2O) buffer; the sample was
SP:SAMPLEPREP_SUMMARY part of the water fraction. Caffeine, 1-napthylamine, and 9-anthracene
SP:SAMPLEPREP_SUMMARY carboxylic acid were all added at 0.5 ng/ µL in the extraction buffer as
SP:SAMPLEPREP_SUMMARY internal standards. Each sample was then vortexed for 30 seconds on the highest
SP:SAMPLEPREP_SUMMARY setting, subject to one minute of mixing with the Tissue Lyser II in pre-chilled
SP:SAMPLEPREP_SUMMARY cassettes, and then sonicated at 30 Hz for 5 minutes of 30 seconds on 30 seconds
SP:SAMPLEPREP_SUMMARY off in an ice water bath. Samples were then placed in the -20°C freezer
SP:SAMPLEPREP_SUMMARY overnight (16 hours) for extraction. Following the extraction, samples were
SP:SAMPLEPREP_SUMMARY centrifuged at 21,000 x g at 4°C and supernatant from each metabolite extract
SP:SAMPLEPREP_SUMMARY was equally divided into five 2 mL microcentrifuge tubes. Each sample
SP:SAMPLEPREP_SUMMARY supernatant was divided into five equal volume aliquots, one for each of the
SP:SAMPLEPREP_SUMMARY four modes and the rest to create equal representation pools of all samples, one
SP:SAMPLEPREP_SUMMARY for each mode. Each aliquot was then dried down using a vacuum centrifuge for
SP:SAMPLEPREP_SUMMARY storage at -80°C until further use. Tissue Metabolite Extraction. Metabolites
SP:SAMPLEPREP_SUMMARY were extracted from 20 mg of kidney cortex and medulla from each SD rat in the
SP:SAMPLEPREP_SUMMARY study according to standard operating procedures in the Mass Spectrometry and
SP:SAMPLEPREP_SUMMARY Protein Chemistry Service at The Jackson Laboratory34 as described for the
SP:SAMPLEPREP_SUMMARY plasma and urine samples with slight modification. Metabolites were extracted
SP:SAMPLEPREP_SUMMARY using 1000 µL of an ice cold 2:2:1 methanol:acetonitrile:water (MeOH:ACN:H2O)
SP:SAMPLEPREP_SUMMARY buffer containing internal standards as above per 20 mg of sample to ensure the
SP:SAMPLEPREP_SUMMARY extraction equivalents were normalized. Each sample had a 5 mm stainless steel
SP:SAMPLEPREP_SUMMARY bead added, then were pulverized in extraction buffer for two minutes
SP:SAMPLEPREP_SUMMARY usingTissue Lyser II. Samples were then placed in the -20°C freezer overnight
SP:SAMPLEPREP_SUMMARY (16 hours) for extraction and the supernatant was collected as with the
SP:SAMPLEPREP_SUMMARY urine/plasma samples. Each sample supernatant was divided into five equal volume
SP:SAMPLEPREP_SUMMARY aliquots, one for each of the four modes and the rest to create equal
SP:SAMPLEPREP_SUMMARY representation pools of all samples, one for each mode. Each aliquot was then
SP:SAMPLEPREP_SUMMARY dried down using a vacuum centrifuge for storage at -80°C until further use.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY This chromatography method was utilized for all C18 positive polarity runs in
CH:CHROMATOGRAPHY_SUMMARY this study.
CH:CHROMATOGRAPHY_TYPE Reversed phase
CH:INSTRUMENT_NAME Thermo Vanquish
CH:COLUMN_NAME Agilent InfinityLab Poroshell 120 EC-C18 (2.1 x 50 mm; 2.7-Micron)
CH:SOLVENT_A 100% water, 0.2% acetic acid
CH:SOLVENT_B 100% acetonitrile, 0.2% acetic acid
CH:FLOW_GRADIENT 0-1 minutes at 98% A1/2% B1, 1-13 minutes from 98% A1/2% B1 to 10% A1/90% B1,
CH:FLOW_GRADIENT 13-15 minutes at 10% A1/90% B1, 15-16 minutes from 10% A1/90% B1 to 98% A1/2%
CH:FLOW_GRADIENT B1, and was re-equilibrated from 16-25 minutes at 98% A1/2% B1
CH:FLOW_RATE 0.1 mL/minute
CH:COLUMN_TEMPERATURE 25C
CH:INTERNAL_STANDARD Caffeine, 1-napthylamine, and 9-anthracene carboxylic acid were all added at 0.5
CH:INTERNAL_STANDARD ng/ µL in the extraction buffer as internal standards
#ANALYSIS
AN:ANALYSIS_TYPE MS
AN:LABORATORY_NAME The Jackson Laboratory Mass Spectrometry and Protein Chemistry Lab
#MS
MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE Orbitrap
MS:MS_TYPE ESI
MS:ION_MODE POSITIVE
MS:MS_COMMENTS C18 positive kidney cortex data: The tandem mass spectrometry RAW data files
MS:MS_COMMENTS (consisting of MS1 and MS2 spectra collected) were analyzed using Thermo
MS:MS_COMMENTS Compound Discoverer (v3.2.0.421). The MS1 and MS2 data was searched against the
MS:MS_COMMENTS Thermo mzCloud database, ChemSpider database, Metabolika Pathways, and mzLogic
MS:MS_COMMENTS predicted composition in the Compound Discoverer workflow.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS Area
MS_METABOLITE_DATA_START
Samples 20220107_Cowley3_Cortex_2_27-406_C18pos 20220107_Cowley3_Cortex_2_27-406_C18pos_rep 20220107_Cowley3_Cortex_4_29-413_C18pos 20220107_Cowley3_Cortex_4_29-413_C18pos_rep 20220107_Cowley3_Cortex_5_25-405_C18pos 20220107_Cowley3_Cortex_5_25-405_C18pos_rep 20220107_Cowley3_Cortex_9_23-402_C18pos 20220107_Cowley3_Cortex_9_23-402_C18pos_rep 20220107_Cowley3_Cortex_15_21-391_C18pos 20220107_Cowley3_Cortex_15_21-391_C18pos_rep 20220107_Cowley3_Cortex_1_17-434_C18pos 20220107_Cowley3_Cortex_1_17-434_C18pos_rep 20220107_Cowley3_Cortex_3_11-417_C18pos 20220107_Cowley3_Cortex_3_11-417_C18pos_rep 20220107_Cowley3_Cortex_6_15-429_C18pos 20220107_Cowley3_Cortex_6_15-429_C18pos_rep 20220107_Cowley3_Cortex_7_13-421_C18pos 20220107_Cowley3_Cortex_7_13-421_C18pos_rep 20220107_Cowley3_Cortex_13_19-463_C18pos 20220107_Cowley3_Cortex_13_19-463_C18pos_rep 20220107_Cowley3_Cortex_8_9-470_C18pos 20220107_Cowley3_Cortex_8_9-470_C18pos_rep 20220107_Cowley3_Cortex_10_5-468_C18pos 20220107_Cowley3_Cortex_10_5-468_C18pos_rep 20220107_Cowley3_Cortex_11_7-469_C18pos 20220107_Cowley3_Cortex_11_7-469_C18pos_rep 20220107_Cowley3_Cortex_12_3-467_C18pos 20220107_Cowley3_Cortex_12_3-467_C18pos_rep 20220107_Cowley3_Cortex_14_1-466_C18pos 20220107_Cowley3_Cortex_14_1-466_C18pos_rep 20220107_Cowley3_Cortex_QC-Pool_C18pos_10uL_1 20220107_Cowley3_Cortex_QC-Pool_C18pos_10uL_2 20220107_Cowley3_Cortex_QC-Pool_C18pos_10uL_3 20220107_Cowley3_Cortex_QC-Pool_C18pos_10uL_3_20220108155548 20220107_Cowley3_Blank_C18pos_1 20220107_Cowley3_Blank_C18pos_2 20220107_Cowley3_Blank_C18pos_3 20220107_Cowley3_Blank_C18pos_3_20220108145336
Factors Treatment:HS14 | Source:Cortex Treatment:HS14 | Source:Cortex Treatment:HS14 | Source:Cortex Treatment:HS14 | Source:Cortex Treatment:HS14 | Source:Cortex Treatment:HS14 | Source:Cortex Treatment:HS14 | Source:Cortex Treatment:HS14 | Source:Cortex Treatment:HS14 | Source:Cortex Treatment:HS14 | Source:Cortex Treatment:HS21 | Source:Cortex Treatment:HS21 | Source:Cortex Treatment:HS21 | Source:Cortex Treatment:HS21 | Source:Cortex Treatment:HS21 | Source:Cortex Treatment:HS21 | Source:Cortex Treatment:HS21 | Source:Cortex Treatment:HS21 | Source:Cortex Treatment:HS21 | Source:Cortex Treatment:HS21 | Source:Cortex Treatment:LS | Source:Cortex Treatment:LS | Source:Cortex Treatment:LS | Source:Cortex Treatment:LS | Source:Cortex Treatment:LS | Source:Cortex Treatment:LS | Source:Cortex Treatment:LS | Source:Cortex Treatment:LS | Source:Cortex Treatment:LS | Source:Cortex Treatment:LS | Source:Cortex Treatment:n/a | Source:Cortex Pool Treatment:n/a | Source:Cortex Pool Treatment:n/a | Source:Cortex Pool Treatment:n/a | Source:Cortex Pool Treatment:n/a | Source:n/a Treatment:n/a | Source:n/a Treatment:n/a | Source:n/a Treatment:n/a | Source:n/a
Hypoxanthine 11322860575 12405781301 8829419252 8898421977 11488106917 9626702561 10748576336 10163260947 14814027253 13713826643 8962030627 8792377782 13347285303 11692419407 12288043776 12861895333 10186415692 10104187040 4892894707 7587196430 12689635619 10550720887 11079103670 13718692740 14726783971 14524827833 12421556787 11341816139 9912049757 9667422658 11493956090 19754468741 13841688806 13059486231 279617.467 1687872.524 242037.5917 2510909.298
L-Glutathione oxidized 8975533506 8605552045 14117970117 13885373074 8905601192 9147648909 19325832740 18815552765 10982663303 10474869202 8647863318 9998457392 7256232103 7586346916 8827196418 7895430321 10860110175 10696736121 11751913901 12503003582 17931994758 17622099232 16384381989 17114862487 14017641154 15441318861 15602025478 15643002640 9069785029 9803586192 14383808948 14646883344 14872268156 14291654895 146192.2768 138830.8063 229794.4941 747291.5226
Adenosine 7897872346 7688978094 7707019771 7802923682 8125238410 8216020203 9492774966 9296273269 7119577391 7222879169 10279109644 9262875220 5629661598 5460843392 10727701154 10331450346 11593707475 10715597735 10369566864 10499358777 7568448174 7750824406 9486272968 9602136858 15494181740 11982078068 8697597301 8645496465 8075002650 8234371753 9749637693 10962757926 9843548746 10097447184 87167.93346 170196.4152 273845.2536 704354.9172
Inosine 8720654076 10092657975 7280431839 6835751898 4004585743 7937696034 7912300143 7648447563 9377238743 9178061826 6264112943 7975842543 7372960187 7835818069 8167774743 5465843017 7464377671 7360522298 6537536901 5092750576 8615251927 8367921524 7171351665 5609164108 10428959633 8561022735 7661833126 9401722156 6574819811 6458617213 7557184959 14135005650 9337671961 9107039979 779829.203 650301.949 604269.9353 815009.6252
1-(4-Amino-4-deoxy-beta-D-glucopyranuronosyl)-4-imino-1,4-dihydro-2-pyrimidinol 8181489331 9604168216 6723637694 6291933577 3280366555 7313967487 7206992547 6943601590 8253790510 8045494580 5858185405 7600280742 6732068277 7078737974 7419882030 4561905526 6860530218 6725076134 5393305748 4604662449 7873021414 7636206960 6424633745 5085709390 9264408982 7389463282 6876577388 7549601971 5883504943 5772104164 6789455952 11836728023 8419534787 7983521199 317184.7897 286258.8621 232935.6958 395456.2634
L-Isoleucine 33323537.97 183429311.4 3290842784 3412493077 289826974.1 58611079.52 7457607.567 216178363.8 3059645852 3651750177 136770383.9 3054222580 149973291.4 281477027.2 156313049.3 156562233.5 137380274.8 96684015.99 77955890.68 3146665008 284049516.4 5082237.342 175299826.2 5094095.378 50444968.63 33348344.98 96315398.67 182397641.4 2795820820 2091617737 8572264829 11344999314 8765220142 61643176 535888.2554 1061490.685 1238279.573 1317034.239
Creatine 2466199966 2554697695 3368897999 3297489528 2723488530 2798509354 2690716004 2496796850 2875952246 3131646742 9980950658 9013067583 5093291508 5068366973 2859334294 2716156529 2909642580 3262924369 8511993620 8577718771 3079529512 2941616264 3018044080 2954153156 2851921103 2508169999 3379078376 3501121367 4141105325 4222025158 3906880646 4133501150 3478157288 4150442700 2690965.699 1946486.349 2250450.83 3832772.132
Adenosine 5'-monophosphate 4963800803 4552528881 8608918750 8805058430 5438400682 7608005495 9305069133 8844543697 7453077816 7890370659 5313689794 5591939757 4870331026 4788047807 8588368277 8955268199 9956836888 10920879006 8802077515 9009069521 8661933766 8442934177 9379001996 9265461760 7426564816 7855082531 7914771485 7963545832 7142523540 7574592328 8241264607 8596678853 8263629886 8338154034 242707.9266 530473.5462 537860.983 467100.3246
L-Phenylalanine 9668151393 9383807687 8779764809 8331991708 8275599703 8085624518 9056428018 9181243059 9554701846 8938097282 8475746368 8166548020 8284443361 8363293560 7910282713 8515251906 8738133942 8362571764 8693179161 8204791251 9528448459 9381136051 10850100836 10904306927 8658009188 9297594698 9030508124 9607778227 7073439529 8251884817 10045461862 10375925955 10367908275 10049164582 1778362.245 1677179.256 2330673.93 782483.0758
Tris(2-butoxyethyl) phosphate 18699046.11 21324514.25 4593030.423 5478593.444 17766672.58 18991812.25 73863075.02 184396352 13808849.97 13545333.67 40535514.3 45683653.06 22944051.16 16243461.98 11821672.35 14294035.17 26043427.12 24741494.18 8560736.44 11370941.96 10249965766 9887739309 29892951.69 47657981.52 799907660.2 738458258.3 23904583.89 35127291.81 39773994.32 34767880.33 2251532552 1931758755 2116001681 2256788857 577838.0666 709897.4058 1052429.573 1281849.512
Nicotinamide 7131324631 7436417334 5210668278 5474921383 6417247247 6040143372 5555969008 5738226348 7552940725 7617781387 5533879420 5693164270 8751110583 8871920213 6704884721 5625376155 5069654058 4994672784 5396207136 5574270339 5425779085 5249814733 5743988448 6521176098 5891574256 5753557671 5167615514 5195067715 4628523252 4444736188 7612447579 7323712675 8108778157 7347565793 265866.4427 14555703.91 23520416.23 27357321.64
5-ureidoimidazole-4-carboxylic acid 6829952007 6357037215 4291726900 4249280471 6284660361 6833273274 6370799824 6646656770 5851714894 6104835238 4139710558 4338044740 7484857145 7417922357 5293040584 4868649748 5423751107 5037703699 3512731425 3733550797 4644571374 5068981690 4824980186 4493967025 4452962293 3996186950 4940010250 4674646044 3733452907 3716535370 6695202931 4603347483 6422992184 6099123740 364743.7979 426338.5667 568226.8893 779831.395
Xanthine 6820719672 6347582602 4290217650 4249597660 6279100173 6826275646 6361385759 6633289229 5838525610 6087224432 4131316413 4329434541 7477007670 7409339614 5283420167 4858422693 5417575384 5029352417 3502201881 3722565043 4634471483 5058546745 4808351632 4482424964 4442979457 3984246023 4919244854 4663927427 3727503629 3705712975 6685827795 4591927058 6421405846 6086201596 236505.149 327123.2884 357669.8107 650013.3989
DL-Tryptophan 5486540897 5500674153 5153755227 5365540774 5148724960 5458306614 4931532765 4923347268 5911586859 6075522647 5064495691 5116582377 4959378465 4927979144 4536361760 4126062278 4483834088 4403789458 4809786478 4867391047 5485160712 5612962209 5249872393 5124786479 5038346436 5180135419 4674493666 4725327613 3876517966 3949836293 6041659387 6312248723 5983969372 6149900216 1537909.939 1258233.38 284269.9564 278628.7179
L-(-)-Methionine 3999478318 4058560858 2536434610 2430050439 2861302899 3011379020 2888066841 2393895685 4858039338 5669276964 2436978201 2502168672 2079858006 1951136513 2709804664 2355452201 3035532249 3084065649 2046626699 2409240418 3663141412 3466694467 3823101287 4005689323 2970719091 2687436706 2601372758 2514603055 2171096801 2228770325 3421237009 3445809925 3107659847 3531248495 790143.9762 1073224.663 724183.0941 252043.5267
3-(3,4-dihydroxyphenyl)propanoic acid 3001605147 3420949968 664502340.1 1072970728 3305874943 3425017533 3992356168 4026246710 3410627627 3293599998 3175980824 2558673203 3624402506 3435189752 3213331101 2585556313 3995401794 3234597530 2499805858 2554553683 4925921166 4736530911 5301191743 5456147827 5349857374 3958210013 5157422373 3776169027 2943769224 2636289940 4164787869 4467979891 4219524399 4265207324 819882.7247 1259632.053 1192525.473 2359582.431
Valine 4355901092 4893149426 4616767099 4532711873 4224923376 4340599723 3729441157 3552444154 3861759705 3437283734 3433211004 3362614693 3875673859 4064673206 3602533083 3501865448 3630776423 3705159791 2638349383 2609887034 4045975250 3905108517 4647636899 4720748457 3541435229 3652666853 580676656.5 3660317554 3918733540 3917461444 3798101815 4236931923 4221281480 3777408210 4619697.185 3603989.349 2214900.774 5591401.249
L-Tyrosine 2583610297 3044541704 473791816.1 831529410.5 2917803778 3129368994 3572480389 3584013813 3090325687 2975605023 2916479167 2126482339 3302380059 3420626870 2854752749 2274039389 3600979954 3342693504 2233070856 2285743886 4398638955 4170944001 4775625292 4889447134 4765569437 3520751212 4567658756 3341384716 2646441882 2339915971 3752848012 4018480360 3762789562 3850303535 956700.8752 860560.6778 1179920.67 2196884.215
L-Glutamic acid 3630664189 3303969870 4546412184 3160795173 3237425633 2947046555 4699093554 3328948840 2949052355 3044949168 2804198616 2530769117 3445508521 3506653454 3039391083 3688969921 4224977767 4319635787 3481124980 3429961481 2698492623 2648385290 2819417487 2899878747 3313573354 3297738326 1937578413 3049881530 3190299764 2183591890 2754299385 2624400255 2651018689 2762884132 437501.3068 706254.8729 1599445.312 2687571.196
Caffeine 4521507.106 1891601.895 9912203.699 14075349.42 10634064.11 12480316.46 4364558575 4432482234 4100958142 4165703409 794966.5876 1430613.546 5956022.9 5670526.782 4565758112 4284037571 4620642006 4069735096 18559772.65 4517230307 4318867311 4334235816 3928714281 4150338004 4238531878 4100270355 4246079948 3871593508 3594978755 3374324878 968584.749 4852152504 4935189907 4850956667 833080.6931 2125820.954 2390658.672 2301247.971
Pipecolic acid 3796177482 2964991235 3852526341 3885910628 3561379075 3247887513 2953376315 3148809604 4327584902 3583106304 4396616039 4678608520 3574013144 2834329782 3512131124 3441069138 3508126870 4116393423 4381067137 4978002580 3050997118 2706940164 2025557037 2861423798 2436772770 4356256904 2350777483 2346339808 2540577192 2373073679 3672656732 3452426532 3407899975 3692551728 2602615.898 1011058.04 1618075.332 1131681.058
.alpha.-Aminoadipic acid 3194475986 3188249680 254694690.6 2919873788 2826307726 2907323761 3606127534 3774961269 3982205379 4292534612 2864626540 2989295833 2898057952 2962101460 3487214410 3397617476 3561553781 3498346973 2210555467 2077393573 2158218063 2236051428 2687932530 2733694004 2658945379 2800813816 2530014497 2599607577 3172793340 3399560363 3409920453 3189884023 3113044219 3520980496 3111244.901 5787263.958 7594055.412 9976323.44
Tetrahydro-5-oxo-2-furanacetic acid 3110387593 3115366041 2468670503 2848249294 2730351078 2826840126 3509295634 3674141904 3903970038 4233734226 2782647527 2890001601 2804692154 2888087452 3375401153 3302400353 3464883911 3424478156 2165683476 2005755130 2102244094 2176408784 2610867324 2657599085 2589170058 2726011496 2472333214 2543196373 3117132468 3359483147 3270609156 3040443532 2977062621 3381161327 3016023.698 5161387.628 7893402.387 9057026.514
Cytosine 2440195749 2533707848 2833501527 2720782845 2115120807 2160689469 3142511642 3259381961 2374527402 2378348268 3160786503 3193558709 2867246110 2772471692 2787943457 2526727070 2912990191 2697891524 3645294492 3505217654 2466394098 2383639100 2875307087 2989831978 2885648504 2117969699 2125254599 2158505624 2139038039 2082721348 2884118855 3394780405 3280264760 2999049878 1375569.627 1586751.289 1380784.968 1161511.737
Maleamic acid 3193178585 2823867627 3067755168 2741347687 2705082671 2595941222 3549239034 1865529491 2333699054 2396226635 2404852536 2294589264 2809972053 2881319530 1470485534 2478216420 2688960685 3113421267 2413003514 2333378398 2526885252 1428225075 1523215958 1541683456 2010355110 1970249967 1851147604 3263315902 3296856363 2225429613 1552862605 2421868054 1337579537 1868607783 2451459.15 5023079.37 3957725.09 5344801.371
Guanosine 1489351319 1494259178 1425182232 1457939948 1601153081 1650039944 1132689031 1529563517 1932834334 1989165413 1778774906 1508045272 924581113.4 1029147199 1896383756 1765447998 1764976904 1767164338 1538533867 1646882510 1695396359 1902328983 1344815981 1774434808 2636218487 2598429679 2062830587 1802016982 1473402430 1500744611 1753203517 2081656763 1735586992 1862332464 179008.1045 150524.1098 151468.3379 277362.845
ISOXYL 287703871.4 295155841.8 695127168 672798978.8 577532073.5 578698720.6 500141781.1 478700134 1419221.998 457917.0944 578129682.9 578779594.3 624745427.3 587438415.5 522647545.3 501250131.6 447508934.7 445781968.1 873626026.6 872848154.9 2021448818 2165124888 1235928534 1234703053 1052403821 1086881145 1308737218 1341825425 1420726365 1457577163 939773485.8 995933295.7 1003388381 940076072.9 218069.5682 972680.1305 1212414.147 967920.9573
D-PANTOTHENIC ACID 1396482196 1393771238 1438168373 1412069404 1135514332 1142377937 2009397581 2145550961 1609594719 1606376281 754944719.1 1213297603 1568969077 1489965175 1473532221 1483554379 1391689510 1460903116 1130730070 1097037361 1668431715 1786766907 1832864527 1828540148 1879625212 1645758441 1542175890 1617344185 1217587769 1244723782 1747120818 1760998792 1772264187 1742649297 438880.806 620318.456 551394.566 633679.7078
S-Adenosylhomocysteine 1517925949 1514242100 1535620382 1592547718 1595734240 1486324302 1889223955 1737852497 1337467931 1401056530 1411069481 1287181140 1641301740 1626502825 1459755216 1358148204 1689191214 1393860039 813715266.4 1113363955 1342250477 1442940579 1454326873 1432144631 1309889125 1293160822 1298210850 950745944.5 1089862964 1190330517 1703274292 1120313876 1660206509 1531353722 476934.8333 627926.7748 615497.8423 173944.813
N-Undecanoylglycine 713800863.6 739483331.7 654178519.1 664751474.3 1576691733 1620441689 503426746.4 515757306.7 427720700.8 414191805.6 93016952.96 94688516.71 324665392.6 309386321 164423594.3 143705221.4 210432244.8 204001975.5 109732182.5 108635419 583842956.5 582954420.3 655690019.5 673699274.7 833818054.7 822872655.4 909553182.2 904395137.2 1182199769 1179461454 569367873.4 594149524.5 593814981.2 568853071.4 6611172.297 8643639.907 9926257.209 10795711.46
Cytidine 45845461.52 39802763.22 87815719.74 109586148.6 1124118524 1098669854 1140895810 1580730774 922511310.2 974464455.4 901290918.5 49119907.54 7778711.475 9676738.238 961093796 861825785.1 1043648673 929040364.4 833336525.6 856313845.3 828864863.2 870006906.4 1051894917 1016288414 1115831762 1059378703 1158780657 964535434.6 896358650.1 872930777.6 1035382821 865101679.6 977883048.9 976973673.7 227664.6098 157238.2699 134369.8826 243176.4901
Creatinine 684390576.9 712458277.4 1255435360 1222928525 1014920310 1086086269 1117484796 960012421 907573206.2 887148551.7 1015539015 1037105708 1149409381 1220693069 843092224.4 740417533.4 802784761.7 808266840.9 937355933.1 955221565.4 370008630.5 1577075136 332586928.9 305756703.1 1111305666 196077579.1 246730553.1 947060466.6 1197925110 1235871373 1281175431 1250217222 1081468252 1322764850 1778550.348 3226783.582 1734785.471 3080642.637
2'-Deoxycytidine 876685227.8 877334159.9 935673382.2 931467135 801930715.1 799342776.5 1368580207 1359320216 1147333765 1091318342 1131381542 1135217211 1008107934 1010231907 1142981642 981810738.5 1185559410 1113802454 1242256517 1278886925 967989026.6 952248125.4 1279167341 1268564946 1250458608 879756971.3 675186859 678296412 969061005.8 947138600.1 1062682662 1364509994 1443254178 1024314119 130693.0014 145812.8935 125210.4644 142571.7404
Phthalic acid 123076791.9 126047712.6 42321436.31 42370522.76 756361189 758615156.5 29667463.56 28873796.35 309800.0591 24339733.35 29580923.22 29683355.6 1238345397 1251628908 519426484.4 496800585.7 881834167.9 828908505.2 52176089.2 55193548.53 28215080.99 21925110.9 21271886.56 23019945.52 17238556.91 19172494.3 22790534.73 17916868.06 47978514.19 58916878.64 212218206.9 211800275.2 203753884.1 214884126.9 9825486.118 10734776.84 10681498.63 9624030.005
9-Anthroic acid 922030049.6 861350728.2 797100138.6 840043510.7 834623926.4 842874985.6 708249924.2 720672025.2 686073410.4 681794886.9 921806309.5 891464633.1 858056163.6 906511202 827158662.4 723168634.8 787182382 769997912.8 850036280.5 711893758.7 688162483.8 722936584.7 660684036.7 688263253.5 767538043.3 694876374.1 682102578.9 678161929.8 524233231.3 495587672.3 967084642.2 905300222.3 931823758.8 970708785.5 126350.1166 187104.9932 208493.8317 254877.0982
D-(+)-Proline 1087867346 1044710008 906625910.5 888408432.2 794331665.3 792817537.2 605310860.8 580460545.5 1074597240 1058186002 554554008.6 194191083.6 577625489.2 594424481.8 748910892.8 806193846.5 859938573.7 853136794.2 529010027.4 526789574.8 951208329.9 1093527649 819095721.9 814807505 721945000.5 786796783.1 830052573.2 773074590.1 672161797 757456995.7 845947236.8 831833155.7 825171370.8 850705851.6 1242882.67 1451747.641 1844832.323 1641811.036
3-amino-2-phenyl-2H-pyrazolo[4,3-c]pyridine-4,6-diol 747009914.4 723845420.7 896953572.1 888394679.4 728272767.2 730398625.8 879357099 896773691 800513686.6 796718481.9 908131634.6 918789012.1 895233116.4 921718401.2 932515730.2 865558748.9 1112034558 1097718539 1038533940 1021591813 987817114.6 951041254.9 938061500.3 920301917.9 810899509.7 824921250.9 794748943.1 822777314.6 537008772.2 590982605.4 1048544591 1151000190 1045467164 1082837682 108334.4199 530225.4629 765930.0042 682155.2677
2908 580386238.8 535356810 95129634.43 44671571.09 604773310.7 421162767.1 553745665.1 596518415.6 705937723.5 852644933.3 381242948.9 571257327.9 532143432.5 561249891.9 534606488.2 419250877.5 635064094.1 1064262280 444514754.3 474947307 542410960.9 574522876.4 649236353.9 687485382.5 466918866.3 670753979.7 509554902 466990559.5 483607540.8 467187767.3 28531484.98 203095602 625708018.2 625708018.2 214864.6219 337096.583 389212.8771 481041.1812
Guanine 548024280.6 563935623.3 537085392 546147492.3 575141674.4 595254275.5 485468928.8 548912727.1 708150842.9 695863551 587082801.8 556905738.1 398448246 391020783.3 683883567.2 641029385.3 623958467.7 652107129.1 534502860.3 551678418.2 601844057.3 666815660.3 463990635.2 640755118.6 1097598279 924973723.4 688381164.6 630159212.4 553065470.3 527807448.6 659089623.1 647045473.8 625037619.8 666733642.1 145008.1546 116432.0373 1176059.732 1313215.679
1-Pentofuranosyl-2,4(1H,3H)-pyrimidinedione 735780500.1 695613730.6 465820533.4 494133840.1 697930164.3 704868528.1 696270907 778058977.3 668646110.1 669712123.4 660262289.9 656412307.4 732517916.4 720611291.5 1027575651 966738282 695728582.6 677017800.2 599523403.2 620423674.8 841685071.1 835954299.2 735752261 857492058.6 1014585883 945820577.5 800440007.9 769108330.3 773702009.7 798950738.5 974697421 872555630 928049479.3 961896580.2 309528.3091 266637.3993 280711.7384 392190.0399
1,3,7-Octanetriol 945516604.5 985193950 960020362.4 981752144.9 987385448.2 979043772.6 785234516.2 807576629.5 594804049.2 588729402.9 731970205.7 736524313.5 691541484.3 703806541.3 715969465.4 663193508.7 694686953.3 749585420.6 693874570.9 645491575.4 872902857.6 889502134 829397939.3 832488183.8 807262382 829903261.3 756332809.8 790120970.9 603153910.2 603363346.3 65704232.74 66698405.7 68737070.01 65316028.06 38063361.2 35375992.39 33829405.99 35704761.84
S-Allyl-L-cysteine 211805009.3 188976400.3 194750640.6 220973304 193993336.3 214747929.8 185047430.3 192548168.2 146273926.4 237271117.9 608176981.1 699115832.5 662920569.1 690852962.2 885389657.6 801588027 734909856.3 709133372.7 811199462.5 825261119.5 320383713.8 298049723.2 232119126.9 238849269.3 258943461.1 222589407.7 223031640.6 217119881.2 200358761 172875132.7 401239083.7 461593358.5 445960879.8 402993291.3 134741.7477 105081.8187 1067781.006 117917.4907
Benzoxazolone 8590245.423 1663288.128 18333813.63 20550171.22 18964427.07 3298641.328 25202143.83 19997824.49 349209420.8 390456261 377023209.1 413678749.4 611823460.2 683123570.7 690843466.1 632555480.4 564388197.2 462284553.1 28778178.62 33473726.13 46761688.14 57449793.32 62831949.5 64213981.69 833187842.8 901711723.3 46741106.21 45948704.03 40035872.29 44615479.78 285635692.2 273654331.9 196198954.6 314950024.2 263265.5991 161895.5664 681035.5684 176724.2755
L-Kynurenine 30499696.3 40650664.6 121086356.8 119851270 21407669.61 21809971.49 85118645.79 80530222.28 22637845.53 21536129.74 84030039.61 79429879.28 114640194.3 118028327.1 19006916.94 17636606.58 45686093.15 41762845.33 227877342.2 243827289.3 149363272.6 150190226.8 178634575.3 200290697 147930336.3 192828184.8 522100171.4 414966921.3 841171307.1 852202723.1 137355402 137974925.4 138298935.2 137248520.2 110902.4625 89047.88638 88403.81707 87681.52248
Uracil 798145119.9 380743913.1 722050351 734584102 779148185.8 572283698 442859418 633343684.7 741087442 581530571.4 102251303.6 206284017.1 486200154.3 744034630.8 375255070 178061697.6 446325492.3 527239440.1 301482966 279959248.6 591975913.6 709185433.1 443690287.2 414761091.6 561640203.1 757628235.9 436123355.5 453883323.4 411732980.5 382447593 515761056.8 500172354.4 519494755.8 509401719.7 671594.5353 155250.9651 1781731.956 2065049.838
Benzyl butyl phthalate 5523654.104 4930653.124 1614299.893 2121510.042 27432542.18 23924859.11 273201.6016 4451320.309 2795935.834 2906771.108 8111328.635 7768720.193 7287816.261 6194377.199 3934272.781 3301754.703 4692212.758 4193780.889 3595763.235 3304875.493 790053517.2 753997807.2 5592692.965 5771270.945 58153655.85 52243607.89 3133845.55 3276295.607 9490197.315 8562007.356 160628610.7 167937761.6 133379765.1 182157298.9 291034.0224 142516.8507 185878.3904 230384.1864
Hippuric acid 2778617.037 2454234.881 2188265.753 2743857.803 27830390.03 10069250.05 805067334.9 789988170.7 145442208.8 151958372.2 35525438.35 6720661.066 2331875.514 1961518.224 307305697.7 274660453.5 470291076.1 434510491.4 1508382.881 149083672.4 330485996.8 314200239.2 224630280.8 221701583.5 237346761.6 222103861.1 141695034.5 136658658.1 206503947.2 212536115.1 2506597.916 675379361.9 659815480.5 675278819.4 233479.6934 275791.6852 282529.958 253674.3767
N-(tert-Butoxycarbonyl)-L-leucine 739566627.9 745108331.9 654984427.9 547484943.3 613171152.1 591182906.7 547556150.1 548525752.6 314530653.7 309938756.9 770079897.8 765799487.6 463238593.8 456981572.5 460858145.7 480897863.2 478608602.5 416020574.3 641194393.3 693877864.1 260168848.2 215389585 271328541.2 387234849.9 296495270.9 303894538.5 266417871.9 273830601.1 178891925.1 178402931.5 574856171.9 294508638.1 234212935.3 595048392 63664.11015 52942.71529 49999.09997 32310.25513
tricholomic acid 4004488.821 4278288.354 3360006.606 3242730.253 3634745.211 3888535.868 2452503.275 3390418.182 5726128.138 5472192.802 5856785.244 5514126.57 5781327.381 7099802.458 6288047.149 10151560.69 7732924.626 8706913.085 763572757.9 784528012.3 1860953.134 2099181.38 887079.4523 1341120.634 1254465.583 220408539.9 640229.8807 1157373.63 4447946.161 5966244.984 538700.0283 412504600.6 412504600.6 778911.5793 125893.3895 329924.1175 51320.22239 61243.70467
5-Methylcytidine 329883400.1 304025221.2 370471836.3 329877286.2 279706682.1 219407785.2 268202991.5 566333667.6 228202192.2 289135650.4 368922297.3 331926379.8 399643696.4 323607611.6 480998614.4 396300249.8 491827267.7 317896248.4 513168037.2 529033997.1 291414767.4 572844990.7 335947464.8 407355300.6 400662317.8 550768323.9 288169467.5 360405163.9 282430173.3 628397762.4 581695667.3 465089693.2 543515531.9 565353127.1 65950.08292 130896.3287 65491.93897 97253.79066
DL-Lysine 587047628.9 636617489.2 379342354.3 411918166.3 467968785.5 453507648.9 416019543.1 406814654.6 401321020.5 406226547.4 425226024.6 440068384.7 461896187.1 479014661.7 439066432.8 424231858.9 454080876.2 405499940.8 458918192.1 344301533 341559117.3 335058359.8 422086326.3 442283905.1 335286554.7 332896970.9 397453765.5 403939905.8 360727505.7 374979278.8 436006230.3 468669280.7 473810971.5 432591768.9 2512234.511 1758081.434 940261.1772 1714721.79
D-(+)-Pipecolinic acid 581020320.8 632318997.5 375262405.1 408542769.2 464403783.4 449365619.8 412873090.2 403142235.3 398702248.7 402484365.8 421724959.4 436775520.6 458120159 475184658.4 434905939.9 420737633.6 450079026.9 401779865.7 454279645.8 341397624.9 338626657.4 332867896.1 419203607.8 438487773.7 332106061.2 329446927 393904691.4 400421338.9 357819722.2 373396240.3 432677509.8 464900876.3 469528405.7 429506794.3 1728705.264 819457.9352 1181836.827 987811.4961
Inosine-5'-monophosphate (IMP) 127885952.9 103103681.8 579961630.9 360758470 160879638.4 183493879.4 98004466.13 95196188.69 12062467.08 7045538.287 151361698.7 179971420.8 195427321.4 203032839.4 114590816.4 145036360.7 130457207.8 155199218.3 3351753.374 10794043.18 130461794.3 138633228.4 8397499.369 8274037.311 7573856.952 5908846.342 11802874.72 7582564.651 3895984.698 6039254.49 77467687.63 78220289.37 77315910.43 10732569.29 83673.34053 85591.15276 125218.1295 195311.1153
glu-leu 218199453 227260491.3 289759359.8 283450064.9 236799892.1 244738230.8 285488188.8 306534882.4 334837585.9 359923716 310828922.6 305772739.2 236680317.3 234749784 342046345.7 354494058.1 434718714.1 403134174.2 224722357.7 279727643.4 597767653.9 556340814.6 356223087.2 313209379.7 636058299.2 526769820.7 360996462.4 76129302.07 315652155.3 312151796.2 382550750.2 403809038.6 398676544.5 384039827.6 41110.61573 37426.51877 39731.34546 114480.7962
2,3-Octadiene-5,7-diyn-1-ol 377086953.6 471487779.5 27173018.55 59566991.41 420590484.8 378631452.4 394741590.9 389220018.6 374410210.9 389035989.6 375691900.8 445762829.3 394427690.1 418748997.3 371135273.1 373620549.1 570091265.5 362776507.8 274899941.6 266616348.9 622812068.9 538963093 554586926.1 511121891 505948774.4 315500107.1 433663610 541980795.2 389935170.3 349436032.2 450050437.9 611765869.6 479380797.1 503770312.5 1122921.376 1178115.221 236497.1047 307321.3305
2,2'-Iminodipropan-1-ol 10112019.26 11529870.9 15217187.5 14461401.86 18124124.1 25624177.98 9742224.615 16554630.73 9713210.828 9777988.544 22657478.17 21618619.06 30044881.18 32106047.37 23358343.61 31775740.61 25212320.48 25703130.56 21236342.38 22152984.48 411368958.1 579902795.7 181627129.5 261502970.8 149326175.9 151558801.8 154996591.8 161394191.7 104826406.3 104831673.2 86673504.22 124674015.6 138222148.4 88908049.38 64840.55238 160430.5502 213510.4723 69607.59843
?-L-Glutamyl-L-glutamic acid 257671938.3 246433750.7 424013996.5 462957262.2 190475859.5 165492009.4 212301303.4 200445099.5 222404572.2 241632498.2 173489997.5 179097061.9 177121286.1 179863759.9 168667151.6 63917672.62 248207746.3 228702398 146021305.2 167485219.6 464724252.8 425305305.6 468194555.5 439368463 470795814.9 333627757.5 539616941.5 579319082.6 391020606.8 472161834.6 317898847.4 317599734.5 302342803.5 324313768.6 279958.2314 240476.3216 254555.5585 295839.0104
ophthalmic acid 167020853.4 155792572.2 3771922.706 3895449.356 166501474.4 179560549.9 531311684.9 522843182.7 136410115 162575958.1 151525664.3 147295611.4 347873782.8 355108408.6 139668780.3 139885996.8 117176182.5 141070320.2 187468925.3 199564446.3 171655876.4 176078537.8 119251158.9 115554005 152188661 167295102.2 160477232.2 115576988.8 145848412.4 142793374.4 229110804.4 232636999.3 211943796.5 236627247.8 117373.5984 86505.34458 82468.92053 95498.63153
Phenylacetylglycine 75370928.61 83543211.55 263019907.5 252525535.2 500469511.2 516988964.4 368203401.1 336347166.9 151940551.4 157469544.7 171779695.2 197323473.2 76330437.13 76648322.31 98902509.53 87889320.85 292161940.5 310062780.1 216835430.6 194221296 415500151.7 429404714.6 328785452.4 354325535.9 171107180.5 176269013.4 468988817.9 457201739.2 173440214.7 182439352.4 294788200.1 264760982 285975704.5 288205490.9 110517.1346 173688.5143 110099.4855 213054.1999
Cyprodenate 387375384.3 227148132.1 368647430.5 454842716.1 314201607.9 416343244.4 237584754.4 203861252.4 198425374.5 132534899.5 158109879.4 129264487.3 229777501.2 227129376.1 81528345.08 85342685.11 216754393.8 195702545.9 89384883.92 83847236.68 310637998.5 300190291 258618132.9 266930936.4 275154021 180580934.5 328824859.3 265087605.8 430005908 382503334.7 216617229 187791028.6 228092263.6 202671863.9 30090542.51 32932798.82 28356731.71 25632602.81
Cysteine-glutathione disulfide 315928154.7 325733127.7 376798848.5 396623924.7 313668258.8 285008079.9 315145885.2 338903994 348570902.5 497095105 326151097.3 240642775.3 251850114.2 314676462 194091533.9 309659782.5 293144279.6 226163636.6 339692261.1 362728026.5 415710799.8 301909060.8 260288993.5 374381232.9 228173905.2 291254085.8 391452756.7 407416808.1 496778699.8 497710435.1 178937922.8 186304281.9 209442072.6 155581063.4 108059.5862 277846.9232 154204.9888 273694.4939
Allyl cyclohexanebutyrate 417340741.8 208259251.4 370696387.5 453488760.8 226586829.7 412174588.5 223817076.2 194850112.8 185432668.9 128479194.5 155659445.3 127132772 221686778.7 226230734.4 78505718.81 81774487.29 215404468.3 195003498 83486435.61 78407269.86 310060323.5 290980512.6 249293029.6 255978714.4 261276937.8 166933735.3 315500619.8 249736416.6 408308485.5 369046918.1 214310559.2 171580847 218570914 195403587.7 20521724.45 29982437.98 25303562.18 22463690.76
MFCD03840564 78197879.3 87124434.9 252407718.6 240769280.7 457459450.5 469984212.1 352976491.5 321753930.9 147929127.2 155577918.7 160097973.2 184892572.8 88135832.73 88087414.81 101094416.4 88637301.11 270704093.5 290002869.2 212021786.6 189805954 382669268.8 400608332.2 309419451.2 333066485.1 169312760.9 175843153.4 434419534.3 425353723.5 170762970.9 179427491.8 279338306.7 250286731.3 273122193.1 272241428 52001.15865 48530.47662 49904.36568 49951.84229
1-(beta-D-ribofuranosyl)thymine 203020499.1 39217975.04 345972985 353001590.8 136106532.9 110521906.9 173299492.5 173412529.8 183846339.1 211879511.3 122997003.8 133741574.8 137051711.1 156127893.1 145217823.8 23427067.49 49012964.11 181720375.5 123165369.4 127146815 360011549.5 41656321.44 406507873 396943053.3 290589336 266964652.9 502332824.1 507297905.5 321474555.3 382913935.7 269801822 269642853.8 262244500.8 272752877.4 68425.37318 57972.9434 63478.62837 67664.09912
2-Methyl-3-thioacetoxy-4,5-dihydrofuran 95399112.88 95646628.19 91661382.75 92320559.33 92784084.02 91702015.07 73550255.97 79784085.88 65539777.03 67973851.84 375189249.5 380761477.8 388825078.7 390213257.4 465179503.1 450533794.4 397637341.5 386428387.6 416854306.3 436874598.6 120518561.9 123136400 91560998.77 88109418.46 87592118.53 86007204.75 87954276.94 87796396.14 79852827.77 84373512.6 229464056.2 236089541.5 232516319.5 230515046.3 230208.1256 267683.0923 230354.0047 257433.544
N-(3,4-Dihydroxyphenyl)glutamine 150962690.1 159526299.6 340635173.1 397974612.9 360367345.2 357654482.2 226707622.4 149585163.5 174831133.4 168838445 111461167.4 109257218.2 374976650.9 382424321.9 360461921 315902103.4 132049667.5 129373811.3 75083843.72 74029782.37 192578928.5 192076357.9 213723306.6 212791106.7 199798935.5 198530878.6 115639688.1 112249607.3 92053161.03 95326314.49 175419390.8 221685994.3 189078614.4 180172253.2 48012.94776 40810.018 44236.51634 70970.23327
Adenine 223686532.9 222642688.9 179531631.1 178705041.4 157109421.5 150098887.8 248472755.2 257548238.2 167165002.5 155041202 315442413 327703118 142600278.9 142330816.5 377020535.9 330685734.1 373950526.9 340365501.6 420956572.5 416968602.9 204482963.4 202261096.3 286890892.3 288585661.8 299330521.1 282699565.4 15000187.89 269907444.9 181780336.9 180090754.7 294206185 348658171.4 315649849.2 307238349.7 518355.634 1244397.157 90843.30287 900338.3961
Glycocyamine 184642217.4 187253272.9 262427258.8 216914355 136217844.1 136681904.4 260476432.2 245533011 293697637.6 289872080.7 137775808.2 166813848.1 255499481.1 238275328.7 232444331.2 226576214 309910315.9 283626514 199169705.2 212584519.2 193899413 230554927.7 271351106.3 21552927.89 246767834.8 271324789.7 486924172 477696196.6 383625956.8 479637338.2 225427998.5 233842178.2 189889316.4 245880790.8 219997.2475 379151.4346 355517.4796 166817.7454
6-Methylnicotinamide 75327080.37 78515749.88 149519967.8 143692186.5 163462917.8 158950943.3 161692278.7 152607754.4 15306469.57 20184542.64 12549333.68 15509655.8 21693182.95 22513259.5 11657113.89 16708287.15 14159569.14 12368012.47 106471305.9 119038068.2 334021006.3 298460447.5 383713408.2 327747553 45336044.11 53301637.65 137799149.3 127619608.4 209319358.6 221588157 133141223 133161567.6 125838326.5 135039073.2 341322.5431 140811.7199 411206.8857 125130.4919
Prolinamide 346376660.1 336634846.5 188358113.6 191965553 303957006.9 236069350.5 279021690.1 336035211.9 291502824.2 400429064.6 175014414.5 309599215.7 244851283.6 201712514.7 196226580.6 199759889.8 209421450.6 218479320.9 396370352.1 309536364.8 204407107.8 203980860.7 347146349.9 297140408 287986081.3 258060111.4 347035266.6 297599409.9 272735573.8 232540791.3 336562359.4 266911055.7 334358000.9 317093227.3 1263673.188 616567.094 1664725.369 1679252.014
DL-Homoserine 333579571.3 342252033.2 210843884.5 200451363.4 201351189.9 215686883.2 270943525.1 188548995.3 247781134.1 280046372.8 156389191.8 190089573.8 293159436.6 263583010.4 214470886.6 274904681.6 277248259.3 225262478.6 180134719.2 215096125.9 231284967.1 153914080.9 252350718.1 238539263.2 194614536.5 246024877.4 175978625.6 237742996.2 257645517.6 419142582.6 239632262.8 169346742.1 173469273.2 248143406.1 2355283.612 929702.1822 6216811.657 1426288.846
Diethanolamine 342119266.5 333019769.8 185288986.7 189298103 301477196.6 233967138.2 274599898.8 331050573.7 289881401.9 395930071.2 172686796.7 308161242.3 242056799.3 198432844.8 193435313.4 196449087.1 206139385.8 215699808.2 393235781.9 305029666.1 198310592.2 207053069.7 344371069.6 282111263.4 283706350 253783829.8 345917293.2 289919693.8 269114866.8 231286015.5 333373855.9 263937148.3 330342594.6 314472707.4 1458879.752 1275951.56 1415131.784 1469052.798
Guanosine monophosphate 290797610.4 242581124 255222439.4 195092088.3 339070879.8 269722870.9 340660639.3 365197757 238979679.2 280855380.1 253958862.9 304300864.1 304381710.9 301960398.8 157543114.5 267827644.5 337821548.6 309362439.1 256171124.5 280299639.2 180098239.3 203909613.7 282595746.2 355569402.3 260719544.9 158535017.4 301068131 169489190.2 262165933 223049483.7 149938655.3 264026234.8 125170256.7 194694768.3 106449.84 105288.4629 97585.99946 120603.413
Taurine 141869653.5 152999468.8 228762440.1 319900660.6 192725045.3 194900354.8 153147542.6 159746508 168816458.8 189010346.7 175171208.7 172688139 153666784 148549492.6 204091226.4 201639278.8 193822258.6 199368154.5 169452935.6 171802107.9 161890448.3 161592922.1 162218767.1 175676316.3 169089663.7 169457270.9 168305177.5 181288197.7 227171370 256343741.1 128001587.5 129298625.7 138397333.8 123389633.1 681901.9815 1154629.714 1012437.007 1265337.192
Cyclohexylamine 62517519.61 65764289.47 34914414.83 35048851.45 54732242.06 53541916.64 51419123.61 46152444.43 64529028.06 62353395.36 77981220.33 75454101.76 87973598.03 85729254.05 57275993.12 52339299.08 68923644.98 67517336.17 96559092.4 100369801.8 236589315.4 241624549.2 138775675.9 140641169.3 177971828.4 193953921.9 198139039 192498888.5 226876151.6 232534312.5 327255011.6 358806290.1 327275801.2 338131452.8 165977.5165 188653.0575 39108.64504 211257.2944
TKK 164058915.4 169261303.9 273058304.1 288777383.5 127085165.4 125020628.4 168730251 165230435.1 137281471 133052825 176147938.1 182188180.8 173405377.8 160163413.2 128441932.8 115605384.2 197373814.8 202677838.2 174711805.7 174503950.7 147171408.9 143812369.4 173940184.5 167653240.2 206357325.3 193443525 177148900.7 165576640.8 170856171.5 177541940.4 64372819.17 61871787.46 66673858.4 62563684.15 97615451.2 61171951.91 47279963.46 39803830.73
1-Methylimidazoleacetic acid 163505047.7 181172659 100477273.4 27594647.7 197299448.2 180217594.2 191784727.3 328946789.7 316371647.3 337280117.3 241112595.5 236466087.4 217426616.5 214921764.4 221822592.6 200006161.9 225447685 168338819.9 141793220.6 175782038.3 246277288.8 256889887.4 308069607.9 320666413.3 168014281.6 185700860.1 234115532.3 224971306.8 229702290.3 206229150.8 236695386.6 219635260.1 216516228.5 238807318.3 3209066.405 12009572.86 17416614.21 22598555.3
L-(-)-Serine 231548647.2 229907838.4 221925422.7 193889994.3 156642837.7 180481313.2 275979289.2 258832598.7 237817472.2 271228095.1 193197745.8 198227542 216035108.7 233608074.3 206109220.7 274369487 216034518.8 221032132.5 274134469 251447396.1 259115401.4 173830120.5 205212252.8 276079555.1 342615368.9 369912025.3 323541576 233300395.9 440662544.7 157484819.9 225784221.5 213174565.4 180437016.2 255375728.4 1449192.287 1020999.48 1564384.656 4093303.657
Cinnamaldehyde 37137803.57 38485879.3 52003782.26 53188154.63 54528189.97 52011120.49 42883253.3 42805846.67 15844497.97 15459097.18 52605670.67 53376476.05 317239228.2 300620023.9 81161080.61 75123914.43 49960229.98 47400567.56 53818556.32 55406329.4 65540897.03 68815321.01 49592529.01 53126130.17 58672254.59 59692075.86 51861452.84 50378658.84 48929470.56 46615628.12 69458897.58 70518774.88 70693510.47 69405006.13 85023.19208 89630.64155 124619.6544 137625.6011
NP-001346 240891070.7 249526999.5 236343588 231764329.9 209352231.6 199817669.1 171205305.9 183543177.8 136983478.3 143841750.3 391469122.6 367464479.8 301270927.9 293816525 335625457.6 278895633.7 283386858.8 268725020.1 221397393.4 219280300.1 185382572.4 172121197.5 175750810.5 165135330.8 150930838 149650135.6 139628238.4 138503506 109877775.1 114792090.4 81121440.18 155823035.2 127165002.1 106326120.8 98692.75595 51239.08458 60004.3162 39045.69364
D-(+)-Pyroglutamic Acid 246324219.9 199436741.5 208218956.3 169259559.4 157736397.9 231285818.3 161774942.3 126296868.9 104030429 130442399.5 198236419.5 190868914 194190998.6 203865738 225230372.6 203820941.7 198001797.1 219060973 227837881.8 192978206.5 303070833.1 176468003.2 167690864.4 135197572.4 176249774.8 97718578.38 188708700.7 197143866.2 227961207.6 274295273.6 215518086.5 255839258.3 207627202.3 230397057.5 1146190.371 121727.0294 2511722.223 2820818.487
Timonacic 164676791.4 166555378.4 199565330.3 171779756.1 137334040.6 151853731.1 154704657.7 152667923.7 181756848.4 195322425.3 33722132.25 34704512.59 77519401.53 118517158.3 55092935.61 55031332.37 80964108.18 86332010.59 72177218.95 71149862.19 176633723.2 184380381.2 148047944.8 169479440.4 304380899.4 335861146.5 146848972.5 160669972.8 145868155.6 136883170 174455667.7 166953868.4 171320288.5 174057988.2 9214115.531 13907006.38 13228103.07 23932558.12
3-(3-methylthio)propylmalic acid 170781537.2 335130520.4 121560724.3 331675473.1 125556475.7 222473284.5 98146645.17 222485991.5 70240182.98 153139548.6 156913802 380772373.6 175171443.5 283938784.4 137797332.9 254693304.4 111196183.2 212680303.3 56464127.34 168090404.5 86685895.79 231524286.1 89532254.16 215064522.6 102961811.4 175895569.9 69500736.3 149662518.5 66523761.74 147488798.7 175168715.8 180495385.3 175221682 177370428.5 104840970.2 145020344.3 153720135.3 141033780.4
L-Histidine 274615888.1 280322061 234384210.4 220909730 235020867 219028724 275190622.4 253295812.1 176072181.6 217578127.6 183939348.2 28977253.72 256419601.5 223284916.3 224162401.1 212663753.2 266168209.4 227725441.4 149882669.8 189766392.7 182057481.3 208542642 250615940.2 191786498.1 187778471.6 175761616.3 221435759.7 160938814.7 186027559.3 185981280.9 189392864.4 242487171.2 207284747.7 203167519.2 1820543.85 175394.3881 1946341.988 207978.6151
L-(+)-Arginine 71243098.32 66503542.75 26146437.44 45840398.43 66058158.23 25787374.68 70255072.45 66619184.81 114054419.7 91164295.42 82408180.45 20676859.45 49065996.71 69388144.41 63752850.92 66871387.9 70244708.88 68241210.36 116313039.1 122915374.1 75813956.75 65175898.66 94810881.67 100248723.8 92184273.53 90983417.35 337944337.2 136152902.7 154185573.4 159118199.7 69171172.24 74634204.41 35135767.33 93525598.12 50197.58535 1177299.975 1193997.791 2241066.836
Diphenylamine 234425043.8 224266856.3 210957786.5 210552088.9 168773692.5 170424125.1 200233444.2 178274932 139910678.3 123771564.6 200386208.1 185437503.3 179720506.6 160499643.5 169085728.6 137400903.4 158714255.2 141634833.5 154644664.9 136940543.1 237644874.3 233806973.6 214489556.3 198767350.7 218885412.5 180805219 203253365.9 178679890.3 148888969.2 151433517.2 142055161.6 124921079 136155274.9 139339776.3 53510.96168 117149.7385 85422.07266 125351.703
Acetylarginine 120389209.3 121888216.5 15701172.47 8522898.474 119729524.3 151257340.7 168003273.5 150146926.5 147118511.6 146656537.5 173165416 167099192.8 169876868 175472223.8 169550034.3 159051645 172000798.7 173959697.2 226252764.6 235823474.7 238995873.5 227615427.7 246286938 253352239 220422518.5 217293716.8 239405362.7 245087358.5 187124494.6 194275208.2 221891470 161805990.4 177654417.3 218434209 97615.02629 83911.20736 123051.9209 93430.302
Uric acid 216797740 192454680.1 141466441.6 144191835.9 290716254.2 287589975.5 122339752.5 127871733 99944970.18 110961015.2 145094473.6 158379654 219594265.3 233573574.8 107027697.4 113216620.7 141268690.4 140344089.7 49229947.32 59437678.41 111613107.3 116868857.1 96505549.89 98804491.1 98785242.58 91361993.84 94501535.58 105162727.3 167702274.9 180840249.7 59468043.98 40625854.57 33624559.58 56502158.33 109166.7958 59485.36698 43816.61847 56750.75876
S-3-oxodecanoyl cysteamine 97545206.56 86982343.91 105560764.5 99915393.9 112050386.6 119835725.6 81867448.4 84056122.32 62554718.03 60689674.56 57911844.87 52270494.94 95204399.62 99984448.4 129062940.5 113880329 197628950.7 192581933.4 222105260 85387433.82 212067241.6 113078034.4 95668354.38 89073564.48 105160096.4 93876153.23 237265718.8 234492719.6 72543773.64 81773415.74 124779662.4 160647516.8 250660171.5 79450046.64 1602637.514 1197547.863 1169323.397 948176.4992
N-Succinyl-L-diaminopimelic acid 1134774.913 1279946.252 1591110.846 1570645.995 1141963.776 1184774.262 7626395.01 6176916.9 2615282.607 1239438.753 915615.9033 977737.4492 1256430.538 1506354.803 70332193.98 1021236.795 3146622.796 4498273.521 101497732.5 85575496.27 3600901.831 3204077.968 3164226.914 3968367.374 219499485.3 160107438.2 3446146.978 2280396.197 3715953.977 4621225.655 6744249.961 8737902.808 6829891.622 993864.5975 81606.26097 61007.33733 57193.53674 53144.61596
Succinic acid 134712596.3 160774665.7 123799776.9 115930679.1 131161436 123642975.9 196522465.7 198984561.1 175872253.8 176625321.5 162786480.7 165804467.4 171404792.1 165008624.7 174030386.2 150775817.2 183102934.7 179372911.5 168740915.7 174630458 205581653.3 214130386.4 207334204.6 224904488.4 190846243.4 186754654.5 155310563.5 166253389.4 180836539.5 187032228.8 212853021.4 222545643.1 209613491 217065832 2289779.63 542765.4077 3496833.658 343817.7282
(3aS,4R,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazole-4-carboxylic acid 98044990.45 95693647.69 156159647.7 158265911.3 121310054.3 119365854.6 105640219.6 101085512.2 132749.0072 125596.5357 195223664.9 186938791 142378889 147865851.4 221208589.3 209237005.2 180154314.5 167830615.7 204376355.4 209723552.1 198826538.2 209709228.8 178928112.3 179611056.3 170783242.8 172923798 155509455.7 154029808.3 186768419.5 176748459.7 147424501.3 154709064.1 156201529.6 147618356.9 41235.69025 35624.53234 34682.80713 33288.34296
1872050 65541878.5 66710825.94 63567126.11 60868160.01 211811329.3 209617329.2 39447430.47 38929521.86 33849859.51 34508639.71 8035889.448 7994888.692 23522054.58 24401523.05 15648151.01 14544675.32 7747828.773 7187187.471 5222196.414 6449611.092 44829799.16 46742922.15 69993918.05 64886831.33 95861370.48 91838259.09 105316878.6 104882440.1 100215226 106472028.1 54325678.06 51177814.45 51055573.78 54500612.4 960082.1545 1848409.225 6499874.93 5698057.151
EPTC 71493562.29 74838143.85 136218120.5 143690211 69640146.45 65380575.77 99266125.67 103694495.6 130712236.8 135592457.3 45117818.84 46082006.02 84052776.5 80086697.89 78260801.84 68261709.49 80001402.89 66933345.1 55818660.75 61701425.22 75105378.35 86435270.38 103732528.4 90825362.89 83015231.81 91821502.41 72228088.36 74945815.36 63986797.46 58768397.04 167149761 99470860.63 123830062.7 174569629.1 41833.59537 44184.70249 55733.31881 68172.83125
4-Hydroxybenzaldehyde 86673562.97 102115189.8 1853169.739 1921708.312 102268506.5 112792243.5 132430670.5 106371992 1311168.531 1308302.505 89028346.43 72984014.16 88505219.48 89593745.59 96579467.36 113985242.2 113645759.5 50602875.76 137740564.8 106394158.8 175415575.5 188572300.3 177908758 184249445.8 173590218.8 158803273.4 167063269 157200569.9 1168584.189 29631547.89 184750397 121593411.9 159060189.6 177877737.9 286525.9955 466522.598 596171.0076 680666.539
Voglibose 117124113.9 127965983.9 133834064.7 141325553 114234580.2 115104291.3 121272391.5 117956205.2 8102970.689 5753992.952 80825704.62 74403706.88 117646232.1 132515819.6 127842554.1 5941102.033 84793345.65 4168153.537 46395063.86 5006442.788 104365277.6 98672984.36 116708539.7 122279478.5 91781268.04 78734806.48 72641034.38 5408248.491 4651152.238 5330016.658 162644027.9 165217187.1 160149761.6 164592716.2 55005.03955 53731.05963 61149.45931 79035.91691
(5S)-5-(D-Galactopyranosyloxy)-L-lysine 104925683.1 106486789.4 79928651.48 85896543.47 124034693.6 118726354.7 101738452.9 100453938.4 101858068.5 100804878.8 82645629.43 91086227.72 132556315.6 133109001.5 134476757.6 136713166.1 113133999.5 110421727.7 92866593.64 83707178.96 206593968.6 193818236.2 170806629.2 160385174.4 178037631.8 178658763.4 155305670 151407671.7 162333788.3 141024830.6 128018099.4 141155301.8 145334651.7 125909095.1 201051.0314 363591.9059 435510.1812 251866.2201
2-Acetamidooctanoic acid 182905788.6 196148668.5 5837992.234 5364837.449 176285894.8 179286364.3 9906730.956 9905555.598 8393159.713 8499457.027 4319216.174 4257937.839 8125481.093 8131469.896 4809391.095 4279545.312 5693473.325 5247293.503 2878404.976 3166443.953 4887837.054 4776357.515 5058173.594 4706461.948 5337340.248 5017893.33 4060307.219 4371491.761 3177893.634 3811448.513 24267676.5 24133429.46 24198197.22 24251600.12 619181.1914 642131.0652 1030566.96 541484.6687
2-(Diethylamino)ethanol 49967124.23 47018613.01 21452852.91 23815160.07 41327155.17 46184469.44 40173293.66 41050458.89 46983507.59 49529996.49 45759970.66 47006366.05 79948853.81 83993598.3 57233243.26 52221414.35 66195146.48 66661494.2 69199684.94 71324192.65 193086704 189423572.1 62629219.29 140592627.5 99127697.19 108861350.9 111790340.4 121280375.6 100673044.4 115523813.2 136923984.8 183743919.1 145998301.1 141278059.7 34968.90407 31168.95048 36908.97091 82158.58152
(1R,9R)-N-(4-Fluorophenyl)-5-[(3-methoxypropanoyl)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide 21226561.48 20470384.96 106501580 116471422.3 105568318.7 109007875 139619358.6 139105818.5 142552653.6 140066537.7 102373253 107253368.4 126688881.7 124313356 79702082.76 82477493.37 109593888.9 112807893 122753891.6 113034301.3 142271576.8 138635892.2 200740239.7 183334712.2 149524907 147326497.6 159071875 162925609.9 83783909.15 82374898.78 115903912.2 146653942.5 153482435 116988631.5 254960.5787 407603.1726 418091.0697 134732.3385
Succinyladenosine 128856826.2 127126881.9 138922917.2 135314965.2 95674952.21 99395113.83 126632484.5 134647549.9 171375254.1 165664652 102472746 99622018.75 183593618.9 181573402.9 122409142.6 106392504.8 119583349.4 106329203.5 99452231.3 107081593.5 168039522.4 173736971 157234572.5 147458467.6 198632059.4 192006846.8 106017254.6 106921829 112848312.3 117699592.9 154247007.4 184240148.6 182057610 155260710.1 35300.64408 34109.81211 50096.929 129585.909
5-Methylcytosine 102843167.2 104043336.5 108657878.8 114569430.2 78795615.53 83889313.53 173834139.5 109748163.2 1777778.777 3798868.551 123851589 121257696.2 119152520.4 121488425.7 156246919 142651162 194543708.8 176998110.5 900590.9401 1185137.303 180263185.9 175708195.3 208205450.3 205861257.7 207106117.8 1005541.783 1647861.332 1716870.661 1321649.655 2177311.052 160656978.1 188803588.3 157381308 2660576.082 533912.3112 583908.8889 799344.32 980611.2235
Bis(methylbenzylidene)sorbitol 106269419.2 105025718.1 99996766.23 110166112.3 109915284 107864891.9 84183379.05 82710978.42 74992903.3 74137898.9 147327859 146133534.3 139918883.6 136204743.3 125145092.7 111515010.6 123943621.5 113428153 118833489.2 112400240.7 85745260.67 83599381.93 76180640.84 83710665.03 87956275.76 81821840.2 83353264.94 82422997.43 65075219.23 66175588 130477985.3 126299620 123966207.3 133256037.9 28267446.15 23278231.96 25513119.65 22853832.01
Methyl alpha-aspartylphenylalaninate 70041802.72 71100584.49 74448346.23 72060878.77 55199957.33 58909010.06 72494172.09 73579731.81 90388716.77 95948303.54 92064998.45 83229233.44 64919528.21 61006722.04 74777209.65 67795913.56 107622533.6 97841956.54 814965.231 73825969.01 122046084.7 131732677.3 85809280.58 91436458.53 189784476.4 172300826.9 107562686.5 104470912.6 96032792.66 87187903.45 105925007.5 102964076.8 101184837.6 106622150.2 25524.38085 80980.72436 110615.1609 121471.8436
meprobamate 54215233.46 49648822.72 15630454.98 7481614.858 68485139.96 72714828.45 71934467.83 75565815.15 58290598.05 23361838.92 103308845.1 97130984.42 80693215.14 80323550.77 114943655.6 115696427.9 123948164.1 115701243.6 151530791.7 106019015.7 64249461.52 63527014.22 121993138.6 108700849.2 81501585.84 95350105.02 97118758.31 68134887.06 19690040.52 19159288.94 137324063.6 171757893.9 115828619.8 156749357.7 49320.38407 51543.77234 72127.66619 153407.4026
Leucylasparagine 18595877.93 19246023.15 169836776.1 168358908.8 25316564.19 26911274.77 30858662.7 156564912.7 39877503.37 39317993.04 40003677.12 43985353.45 34519945.73 36526822.83 46727829.89 44892379.31 164761075.7 43362154.86 31926140.99 36692517.54 32214513.36 33914626.3 55575488.47 154841124 31688618.16 33382010.3 33643376.58 138363425.9 36400540.51 38028386.29 42932877.41 45120333.42 37958823.79 45590559.02 30282.52765 24057.41643 26526.21756 29960.36775
Leu-Val 61401593.27 63668750 71981773.39 70112374.64 77269636.04 74405381.73 75922226.76 77992485.77 923324.0504 698718.6675 151607335.7 147206673.7 134993025.2 137305298.7 177126951.8 153344550.9 149842229 157082396.8 113799337.6 1086185.529 66147963.86 67424837.16 91043380.1 88375979.37 474557.0452 606013.448 1118703.379 544963.4197 1547182.207 937173.601 120285109.4 120958614.2 120290846 1491921.141 27204.82876 26048.32851 24663.56785 25550.05632
DL-Histidine 28053288.86 32504244.64 54905585.72 53877581.39 46499407.58 54295670.08 43961649.72 39044054.67 2252211.134 2120316.392 48004551.94 53507819.85 54487869.94 46677201.91 49850064.36 42416245.39 41215025.66 41793469.68 71390887.69 68762655.96 160298825.7 176757058.1 99042281.03 104178360.8 84921745.56 90950930.69 108450174.3 102035543.2 115137398.7 118094561.5 81461411 82392937.53 83655481.6 81201961.29 45304.65287 19669.83904 424226.9129 23233.66247
Ketamine 176378372.6 185162119.6 7264246.367 7873327.22 58623917.33 60046204.81 213474.356 103855.9326 60426.43776 65140.64903 9473792.771 9528137.575 2373207.16 2357367.404 12440496.96 11301578.91 34229519.44 33308851.73 12121848.87 12117816.25 139887.5932 68630.14371 74664.28979 78377.11929 60034.31703 61559.77591 58923.26754 55903.97789 54998.29867 60770.03924 32297900.1 29085579.97 31547013.01 31387183.58 29170.78894 22076.01355 23719.53041 20482.17286
(R)-Salsolinol 40284110.26 41004635.45 17822058.12 18282805.51 24593575.82 23371495.45 37436528.19 37594556.71 52271517.24 53041552.66 94574204.06 95825017.38 81044356.79 84557482.09 101108547.5 92246865.58 90055441.4 81369969.86 111720421 115369891.8 20461764.47 19436759.6 23635048.69 23883400.49 27685036.76 28168757.91 23023709.26 23256545.21 17224466.1 17258877.43 153827148.4 137555658.7 140018897.8 154871028 21828.67953 34992.06958 23328.59952 47905.53197
4-Guanidinobutyric acid 22928271.99 20392600.64 43273671.84 47174300.08 22509460.16 23351651.32 38422825.08 39343866.09 39411849.26 39015483.02 45445469.78 46332354 23897356.84 24504073.67 28945826.1 25852409.63 31375567.55 32984540.95 18655280.64 18102263.82 77949804.11 80557356.65 101020066.4 103010470.5 85596568.12 87564154.1 78259476.4 81966094.37 173038897 173821714.1 54463977.88 57403682.36 54390802.91 55457488.75 203409.9709 205993.8432 232345.2837 202705.2013
LNK 160127980.9 43478334.14 108539704.7 147650958.1 65277360.63 76546069.6 99511966.28 79896126.35 67755250.79 92526874.61 101027207.3 76096022.89 98883811.72 93966487.45 74737404.3 75501075.23 72185234.95 80003632.14 88889906.57 84307366.19 137254144.2 110443095.8 98083070.18 111987543.4 79406613.18 84704397.99 89532314.59 93266596.12 77981075.99 87307497.93 160856901.8 142502236.4 156621049.4 156667728.1 229339.2397 295053.8792 105907.9394 189266.9812
Urocanic acid 44307542.24 43408934.62 9735262.135 11645556.36 46785290.94 49208224.48 39152670.99 44311490.88 50763987.32 70358232.94 71983236.21 78691208.98 79182197.22 86007048.25 30347639.58 35005161.52 59865139.77 56120004.94 63996671.22 55841051.02 114121742.4 162546110.4 70144922.31 71347747.65 83562795.85 79957816.35 82967692.56 131422664.7 100415821.2 149057736.5 74958018.97 48354893.62 60587782.24 75256836.08 2361099.92 260393.4776 4041327.313 191148.4332
Cyclopamine 111628232 138962319.1 394339.1334 421834.5561 160402537.1 181995801.4 686327.5522 744462.3017 1201097.527 1050732.592 34281112.86 18286109.82 8777140.08 11390284.2 212500053.7 190498949.5 567161.9082 599204.1775 4807505.831 2438569.377 476848.2775 451259.9158 581035.2298 631213.2661 2583271.653 7562173.143 10467972.86 23230430.93 1883714.232 1502445.251 29292098.38 29292098.38 1614946.67 818299.6573 69077.46329 211253.2143 511056.6348 514850.1327
2-Quinolinecarboxylic acid 998296.2491 765115.1534 1223095.675 1198892.171 1447259.716 1463995.033 2261570.044 1801899.288 89025707.59 95329840.66 881447.8455 761330.8607 1178541.131 1792267.609 150253017.4 133187520.4 160607357.5 150724229.2 157321942.2 148972433.4 1842727.046 1268436.936 1271398.16 2662443.647 88490038.24 90851830.34 100384226.6 109399132.8 70579182.36 73673959.68 1011356.818 1578911.441 111483541.2 111483541.2 81994.89774 90308.22858 151014.0812 114624.2718
Dihydrothymine 38800428.45 92360184.3 89394414.19 97460193.42 61152558.37 60748755.68 92765373.25 96085050.06 101233608 90548176.03 72460114.85 98984354.86 132017641.1 112075429.3 109868200.7 83998502.41 112794069.8 138536551.9 151414055 174353440 129937726.9 99081015.49 81585633.62 83187281.49 123594404.5 67624723.28 111711464.6 83232411.99 106361333 121322604.6 106933496.3 112164290.7 76415384.35 122405598.3 887081.0965 2373057.537 664978.0249 604476.0682
2-Aminooctadec-4-yne-1,3-diol 38458997.73 82788063.31 83026176.75 82633624.37 133001242.2 156398256 573170.0809 666328.1247 838855.3501 1068083.636 99580240.05 111931885.9 67816944.13 74929760.93 83557497.22 737922.7931 586983.605 651842.6483 883906.5325 923176.5343 566334.1772 550041.3139 720028.095 641612.3624 673624.759 741374.5758 748473.9523 891439.3316 780156.3924 1045045.437 114905999.3 114905999.3 657928.5152 1112178.42 312628.1021 537865.0658 867489.3113 843860.4347
L-gamma-Glutamyl-L-methionine 34381381.98 34393920.11 37513613.44 37519794.13 1779717.781 23444656.98 14418270.62 15959432.64 30819383.2 25064432.83 25988835.88 30311810.3 718942.7377 13569922.21 43839380.98 38831064.37 82173699.05 76626531.45 54846927.65 45136684.42 45612718.92 48102655.27 36975729.24 37038269.55 137317963.4 108687046.1 23821407.28 19547974.22 16281737.01 16931399.97 39405025.65 17783135.92 36953299.82 31817052.44 116125.7279 77846.47308 67792.15579 66395.99698
Indole-3-acetic acid 97481264.36 99064110.14 66048176.7 64956426.92 134496853 137823451.1 60663163.89 58388104.14 26494516.86 26815382.68 86724935.03 84665191.46 72434970.4 78195259.31 30928876.22 27549533.07 46043997.08 44675752 25242275.25 24346299.81 8452056.029 8640443.809 13031438.41 12055940.4 11893170.47 12108253.61 9441659.827 9836175.926 7764070.425 7668690.533 46563176.45 48319231.64 48042953.24 46533239.42 448767.4275 276271.5665 357001.9369 307346.6678
Asp-Trp 3290210.604 3398903.057 3194235.878 3333573.425 3164881.258 2939463.893 3819370.578 3531318.073 4122915.162 4897972.578 4554330.895 4347642.534 3961362.632 4127384.682 4924696.702 4137399.227 4613811.973 5027477.064 42752077.55 153348370.5 4148778.582 4165867.701 2884260.324 3353654.921 3839223.74 4337627.745 97758787.35 383794.5419 1119249.171 504594.1956 4147424.817 5079505.878 4253572.44 4388570.851 24076.66872 22582.69569 37280.6023 26172.15378
Panthenyl ethyl ether 207434220.1 206105829.5 192885212.5 188763968.7 185872815.6 179173199.7 120152566.9 117093843.6 66561196.58 67080652.58 187210503.6 184088153.6 155651672.6 146451600.3 118637895.7 107905402.2 121702060.2 112170276.3 83501829.54 83543974.36 144249101.6 141262858.5 131470383.5 132611657.9 109059587.4 109890786.8 105380174 102236868.7 79964852.39 77536326.68 1958025.362 1284655.026 1330397.964 1716442.561 650096.2228 304342.7197 377060.7496 232526.9837
L-Aspartic acid 86439328.49 86267806.97 67337610.23 62859977.07 83353860.09 81106931.2 65061466.03 60615038.28 106846337.1 104730975.4 62294025.59 62795213.06 72225844.61 69286639.72 88162027.62 82682306.19 60081824.12 56900592.91 72231933.44 76036444.12 63615464.08 67196920.39 70478236.92 66250412.19 55528844.23 58621496.27 71049353.37 73553244.65 64108464.44 66178850.39 69403316.22 71582485.77 69871389.1 70316380.16 3298908.537 859178.1474 1624537.227 611669.0099
spermidine 19139856.51 17749184.12 21749284.41 21410046.39 21380889.35 17049989.3 23671634.49 14914375.36 30991942.7 14009286.7 4582580.21 38692367.15 38775441.26 30220193.11 56921688.82 43867489.47 45877705.41 38820594.72 32171178.77 33211756.01 31756823.61 34274133.06 18690248.43 27316809.71 120080868 146526447.5 23112467.41 18913909.34 28699303.49 49169584.26 29323388.38 33584445.23 28316660.75 31014045.64 59093.44602 107124.8324 54656.03381 122364.7965
2-Methylthiazolidine 92449411 90918968.98 51324486.39 55632553.45 65562231.8 66507102.37 64073658.46 61350169.03 123255948.2 142150548.4 56057504.07 55646880.7 54003475.84 46336139.75 68338727.71 56299145.73 56072928.8 68629284.24 50106827.63 48965836.78 81040532.06 85007004.66 94548719.42 93661681.62 72480591.85 56491051.28 56406557.76 56444467.87 56092494.78 51488136.72 75361261.32 87473395.14 79613032.97 77731013.62 91040.24922 69764.35257 93090.98298 114544.432
Cys-pro 39207075.64 42093288.73 29366453.27 29380860.59 37311004.59 36164053.44 31298424 30030967.07 22027496.65 23172487.75 128936203.6 127399823.7 82878394 79693863.35 111607297.6 102528858.3 113483504.3 110654910.1 133119740.9 140263349.6 44149847.95 43898083 25114157.78 24270850.62 23733082.65 25428370.57 28122352.79 27633419.3 27322701.63 26936792.95 66344926.07 70539287.48 69916605.51 66442833.5 32779.51186 32698.37677 31244.41124 47988.38426
MO4650000 135619651.1 132583244.3 43379785.03 44961158.2 132134491 130764127.3 126087409.8 131915023.3 14131628.63 14374898.17 7860094.383 7575384.726 7281782.492 7208220.629 6809933.834 4076637.878 8292079.013 9532165.479 7535193.134 8576411.476 55154227.46 52783318.47 21456427.53 22840702.76 53648289.57 54503001.63 2409075.988 492536.4841 397741.999 425105.2909 62422518.97 64069769.31 61243010.48 63365907.49 1284233.241 2543442.672 1191176.319 1186901.911
2-octadecanoyl-sn-glycero-3-phosphoethanolamine 629559.3709 628838.9753 1077767.86 1178007.207 612315.2889 607884.1365 938169.3192 752323.1788 58831333.87 2517356.161 569343.4403 782458.0681 247319.5487 467723.3518 768313.8804 647993.7248 1191330.984 767430.9083 1605021.201 1729671.07 899969.3714 1189043.61 3579684.429 3225515.966 2077935.167 2114165.895 247527.9861 1856430.504 1699227.573 94874291.48 854082.9964 1224971.635 129267654.3 129267654.3 38765.71652 87834.10927 256667.8839 407004.4785
Thiorphan 89641347.22 90990240.08 53413331.85 53086013.4 125220497.7 128217563.2 47013649.95 45755025.34 7646660.469 7642855.22 75456733.61 73859021.24 64340425.86 68688052.47 23557862.31 20960521.3 34263991.62 33436766.22 14176197.06 13569216.38 365087.8113 345489.7204 776385.1256 750479.774 374372.3089 362184.3559 91941.30893 111806.3491 133049.3337 107632.32 34013137.19 35805379.89 34619643.94 34327860.69 45215.03689 45410.94001 39010.4644 50202.28702
Adenosine 3'5'-cyclic monophosphate 54227897.24 51914545.44 53908683.04 53149978.08 41453595.4 41216274.73 54871638.6 52454556.8 42833328.33 43574803.65 87269192.45 86967870.71 82803433.27 82923134.59 68584531.57 68140641.92 71157073.68 68187769.72 137596703.9 141564410.9 54011187.3 55140355.99 56053761.42 54807207.16 56265454.52 59830971.1 52528194.57 53161763.38 41451316.55 42473527.8 64114528.51 70522055.67 66067510.36 65331813.98 52762.42939 46874.93538 48198.15381 53822.45757
3-Thiomorpholinecarboxylic acid 72306473.36 87031874.31 93485682.85 88437774.77 128825503.6 127426115.4 53490032.27 34565464.69 39090700.66 37263858.51 62645740.07 60495267.82 74442469.48 68424939.72 115599976.7 129687184.1 58409652.9 62264998.54 49415033.82 57009677.58 113773873.9 105560965.4 49701561.07 49469851.88 37926109.94 37839480.98 46770484.37 45279767.7 47988848.84 48781149.91 56519101.15 62287205.15 52499897.78 59804118.67 127494.2759 86761.21703 129374.143 103362.7708
5-(4-Fluorophenyl)-2,3,5,6-tetrahydroimidazo[2,1-a]isoquinolin-5-ol 26966406.83 27938327.64 38537348.28 38927893 28395845.05 27854708.65 24280119.78 24256155.79 29346971.85 28524872.31 22620771.39 22560659.45 22943407.98 33889844.91 44593346.93 26280152.07 27641061.75 38367221.98 38544187.19 36740506.82 36413437.51 32651899.14 43164368.24 42703001.29 44329787.08 42998062.34 28903728.56 39587934.8 10561370.62 10258755.79 109421858.5 122671042.5 108747650.4 114542259.6 44530.67537 27535.53256 25969.5543 27796.27294
7-Methylguanine 37844363.3 35294932.36 60947852.19 65584489.74 76697662.64 76796339.15 57865729.04 62848465.24 81515270.78 83205477.24 44329762.28 45708723.12 83397305.06 83141630.42 46109060.83 40560754.77 43900071.73 41102104.83 47915961.41 50457182.69 114026449.2 121703259.1 98757039.93 93442737.47 68979240.97 70218630.19 66307631.92 64083878.06 88216957.47 84982680.07 80582535.21 84137339.99 85353319.93 80166184.42 55029.57741 44306.57525 297764.7256 304278.0142
N-[(2S)-2-Hydroxypropanoyl]methionine 17276968.35 17411219.51 19698085.49 20071678.7 15018067.78 15205988.13 58797945.47 62890909.16 407332.2465 120104.2168 29659019.32 30280600.8 96580480.3 96847701.12 32625114.65 28003906 24031149.91 22482560.69 40057185.06 39107717.11 33646480.34 35390077.06 25322550.82 25710267.34 30508003.23 29760234.74 34224651.7 35413567.68 626649.399 344592.9043 221985.5888 1071186.73 51641288.56 51641288.56 57221.21508 48290.17211 51991.94366 61423.86855
3-(4-hydroxy-3-methoxyphenyl)propanoic acid 38980322.43 38712623.35 35268629.89 36678643.28 43011677.8 41757412.46 39037604.81 38969565.05 49647514.95 54511451.58 103315280.6 101126943.4 96844734 97856975.34 115493596.3 109786525.6 97984902.83 101900590.1 93679750.06 91307816.66 40538117.85 40968734.76 52989230.77 52713796.67 46470224.78 48113576.01 47753351.84 47594657.82 51332377.11 50535620.31 71416690.88 72218645.81 69241499.57 72531342.13 147146.0514 156726.7283 47212.91373 170742.4125
Glycyl-L-leucine 150967008.5 66727888.88 70688634.26 53528051.31 77621992.41 67479491.41 77050520.42 78495846.87 67789138.57 73836866.17 47730996.81 63981328.78 40171724.76 35338829.93 77704857.97 53934972.43 90992484.69 93162037.08 61880603.5 69652635.33 67305282.14 64506222.04 84946669.85 95599601.67 38648967.41 70019938.55 32554461.15 66950970.02 65526769.21 65145303.29 51198510.78 69673898.6 88855882.59 51792533.02 297842.5194 212492.578 198685.9989 36766.8814
Purinol 26464849.36 1555667.278 102566421.3 108226177.9 28400970.8 25520977.48 25115481.84 822918.7982 24990594.26 38981293.91 24158827.94 30569355.01 38382288.24 35636262.54 950166.091 33172496.81 28865746.35 32807667.21 13371685.92 913686.0029 23904842.27 24846133.8 20343079.06 19200888.63 17153662.17 17630355.57 818920.4058 22109442.13 25097296.67 25772142.86 14895829.7 14887687.2 13994258.23 15278381.14 23047.28045 62510.14817 78286.59238 71940.56801
2,2,6,6-Tetramethyl-1-piperidinol (TEMPO) 26036827.33 48949448.83 43578814.23 33636750.5 36329566.48 37206403.59 25104911.54 18889737.72 20645489.59 17703505.93 43714972.51 32778682.16 52416105.55 60645116.45 23146312.79 23935624.88 39792885.12 22733806.86 42132534.1 21940250.77 53166559.64 31993399.79 44889990.56 41298426.72 37359543.2 69162438.18 41180491.15 41049511.86 32742179.79 27459505.8 96330019.75 98783474.4 97805550.29 96254290.95 423340.9246 329557.1339 312359.1942 244781.8476
1-Methylhistidine 68140854.29 63922293.14 56384661.18 56996950.35 30655102.5 32168427.01 77414466.85 83259309.19 69517877.15 58549153.24 50733964.1 58555290.7 56643216.99 49393586.06 62571394.02 57341356.93 53497880.48 54169407.97 98075634.32 118065378.8 88744247.99 90276691.72 44770460.16 59433240.12 78465322.81 70211490.31 53942394.81 36133313.68 63190795.78 62666429.82 60932019.91 72487125.98 50601473.25 68289282.42 283000.5098 289572.9838 325244.1343 291333.0083
L-Tyrosine methyl ester 36897319.43 36443519.99 32954630.75 34390527.35 40484681.88 39966273.32 36589252.67 36251250.91 46483514.53 50773626.42 97023435.19 95637949.41 90872003.57 92242823.93 109407530.1 103626531.9 92232016.27 96634429.56 87734465.22 85413592.48 37779061.35 38460232.58 49902662.25 49524620.7 43434081.66 45044463.29 44702785.9 44433325.97 47948272.94 47423436.87 67039100.25 67825302.51 64588449.88 68254921.43 21943.42143 22167.49713 23518.41966 27351.64529
lys-tyr 29136182.02 51160718.92 45492408.05 46616534.4 44518258.05 39827947.28 19122583.52 17596218.1 95399461.4 101338378 24489703.62 17748661.25 61357014.59 39747638.24 27546233.13 47592440.93 29568447.49 33653110.37 28773483.8 42798497.69 17301158.68 13928748.3 98439535.63 69363867.77 82697668.85 43757636.22 49335314.46 55898662.31 28503652 24780705.08 43621512.19 62385137.37 43206738.93 50323353.23 163918.7057 134020.0883 123593.8416 124982.6659
phosphoethanolamine 34752731.02 56522712.01 35275239.69 26352996.89 42367785.88 45497821.16 69401381.41 72492299.92 68846745.04 69264055.18 28411216.71 29302528.16 40175799.28 26593495.12 72722648.37 72118274.78 67008038.65 66037895.76 84655741.25 83804543.17 65051109.58 68697106.67 71437181.28 70116876.92 61943833.01 59269416.49 74106189.05 77586049.18 78374744.63 78976808.89 51901937.55 61457541.21 60471347.25 55106220.66 5391069.581 7450032.569 33101503.58 422016.0831
pentobarbital 12917797.94 13010444.97 41463377.58 41573428.3 19067829.92 20240356.55 14726146.53 14653167.43 551397.2327 1009243.258 47107607.06 46802011.74 31314095.23 32993243.32 33552177.52 29670886.29 33364303.28 32510404.86 93050535.25 97341909.09 29577804.97 28063729.65 18131846.25 18295293.01 20433435.17 19800627.81 17680660.51 17123710.85 11427415.97 11814281.56 34736420.31 36197995.76 36357815.84 34850560.35 255194.2263 306236.617 454451.0918 18283.47668
. 28228529.18 29940452.59 31295329.68 31332814.19 29272673.63 29033788.73 27832914.27 20371884.85 43723462.94 56100161.76 34572141.14 24378393.07 46190439.41 47116121.28 20836749.44 19124761.52 17334314.28 16085634.1 25327801.85 26325576.27 38854864.89 36841251.94 32518613.74 38991520.35 69470428.67 82104784.85 28792040.71 60280074.65 102855600.4 40819169.25 46470561.87 28562457.2 29851933.35 45656966.59 386926.5116 2582168.803 1746988.922 338793.2516
g-Guanidinobutyrate 22928271.99 20392600.64 393515.1765 373856.3266 22509460.16 23351651.32 38422825.08 39343866.09 669846.4476 595943.5165 45445469.78 46332354 23897356.84 24504073.67 28945826.1 25852409.63 31375567.55 32984540.95 16964386.73 18102263.82 77949804.11 80557356.65 101020066.4 103010470.5 85596568.12 87564154.1 78259476.4 81966094.37 657332.5218 658151.7089 54463977.88 57403682.36 54390802.91 55457488.75 197902.5347 166323.1545 25650.39056 178618.2728
DL-Glutamine 12509071.23 8318098.528 14159288.34 30049476.56 23203516.92 44597257.5 10727063.45 38146380.19 15722756.78 18333174.77 7941164.334 5636158.754 10832103.83 8496194.32 37384270.29 10919231.41 11230811.93 13861696.95 11962782.69 15344419.76 14057477.64 69143032.41 54584437.89 12777001.22 11682196.07 10941831.19 10855797.61 79848913 14988161.95 61642769.89 7373415.591 7321057.49 84930552.53 84930552.53 641870.2511 1044550.332 1324069.944 2474231.234
Threonylleucine 1002448.92 860612.4588 10794313.27 7116725.989 1178917.896 34258873.98 29676862.77 38363996.83 17955491.2 17193121.02 6459449.338 860701.3611 21619185.24 8405061.798 50640993.58 38122607.56 32573042.67 40095917.16 43732089.81 14517777.45 23789752.19 23537065.92 28020816.76 30216337.69 37644863.41 10258496.57 13722422.16 12764585.66 27577138.79 115092742 2012580.267 37983418.43 50747197.47 36190746.24 38607.47971 44305.82438 59554.56718 64297.50286
PEG n6 37354121.61 38583785.51 12818209.73 14619123.82 42767180.94 45051139.62 17391752.42 18410480.52 15501210.53 17665202.36 20407968.19 21976047.07 21335777.72 21836960.49 14990276.38 14172087.88 15063481.29 15197143.97 23770799.51 25851272.27 98638225.29 101440304 47933794.15 48341960.25 63823674.38 66364698.57 39967182.76 41344580.51 34155708.16 36222660.08 45506483.44 44713991.56 45118913.9 45378078.15 234601.7304 581827.4531 1221962.362 403327.0715
3beta,21-Dihydroxy-4,4,14-trimethyl-5alpha-pregn-8-en-20-one 36303737.75 36413735.21 40779017.24 42555091.66 42829467.75 44200625.73 16261878.19 17677423.98 21420876.15 21597255.03 85631162.09 83486746.01 21044915.96 20053395.94 12683471 11185557.14 4441688.739 4198172.585 16112319.41 16186560.23 69328424.19 74454843.75 82434105.79 89882557.45 45425648.03 47348754.91 89192970.7 65939506.45 62302931.34 62956314.29 56879624.45 60879105.66 64988821.49 54177412.15 110094.9953 77763.24233 75979.69391 108270.0689
arg-ile 94153130.99 5637650.205 67286744.35 4699574.462 4320396.099 8186132.281 29911546.85 31110107.3 41867904.59 55833281.8 227193289.2 4895849.515 5853346.595 159516309.5 95777498.78 93031742.15 119938260.9 67723279.13 78869293.71 85497471.47 38158796.34 33742696.24 46321691.29 52953799.02 51540129.88 45976292.74 51561343.66 51800614.55 59970320.31 58600611.59 7068909.624 46931828.47 66697767.61 50832614.12 509539.3874 191559.9028 127064.8419 98540.53037
Edoxudine 40768465.69 38783269.72 29919167.08 28330123.2 85887200.02 67966578.35 35311313.2 32524179.01 14533829.47 13741048.5 22271249.61 22773149.16 55547119 55534087.48 37795243.64 39181441.07 14344399.25 13452835.05 8831503.792 8684010.285 28444066.81 28277137.36 37300974.36 24489677.08 69665178.22 67248733.65 25100582.65 27752348.4 20196215.35 19395353.71 49432413.59 51539301.78 45251356.08 52129298.7 75555.18054 68907.68691 413133.5547 155829.0086
6-Amino-2-methyl-2-heptanyl (1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetate 638840.7879 603497.8883 157281.3572 459426.7156 351838.5317 383273.4384 414014.8232 269115.8417 465742.2273 492650.4439 1164899.317 163169.7519 160867.1019 165931.693 1303432.557 1096402.604 871865.5494 967683.0734 1039646.185 1182375.392 24308206.35 24393561.9 96411560.4 90681810.91 7089296.38 7599854.8 12445718.96 12172611.37 4478142.764 4955643.784 12412940.88 11530193.77 13159628.4 11876674.91 40943.00456 38827.8647 35633.35268 36619.23586
Succinic anhydride 87237479.52 72069092.38 69071302.21 89631330.75 64299548.28 70178806.42 84559013.74 90077540.77 77785832.21 93035027.49 70117374.58 68172309.21 67922319.75 78023011.08 62626053 69798320.65 69132929.04 80575409.45 65016683.09 64209247.76 92536378.09 76796059.33 68479926.29 83067419.18 79786325.62 70856355.6 61993635.42 59612200.3 65687134.84 82697829.75 84007658.34 79517842.49 86960474.49 81484718.08 4267728.359 646122.5704 3864303.758 165536.5654
Leucylproline 62156172.04 60149969.37 45751527 46765379.45 62656085.51 60273086.4 53339370.96 55494542.61 72330465.74 64866873.47 79561869.96 80231708.06 68581545.52 73986987.11 80720485.92 76167884.94 70427396.61 70187425.73 75135091.52 28757112.85 61388898.76 60818181.36 94165047.77 85497223.55 45506982.53 49304932.05 55460581.98 20920722.39 12941711.56 66813120.11 76354578.18 78513547.89 74525532.87 77690829.8 67447.09842 62033.04811 62406.57122 67546.16508
1-(2-Deoxypentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione 508752.912 490375.4137 388607.7338 449306.305 1121247.785 1254020.05 4143086.602 4457355.402 300010.4526 584061.3773 961907.9762 689227.0708 710380.0134 1281324.164 3992971.115 3661628.682 3976018.008 4001273.919 409504.8314 259085.5318 93333374.17 93431843.39 5372495.913 4993018.473 7498457.51 8182700.499 2488109.619 2553086.642 213654.6549 2534056.522 12047361.05 12991527.15 13477020.13 11809153.82 63089.06427 66124.1366 187766.2702 188262.2359
6-[(6-Aminohexanoyl)amino]hexanoic acid 36561541.98 33060926.04 30850956.13 33098082.82 42042359.57 40075953.08 1121659.11 558271.9917 51845607.45 52014780.34 75678054.74 78439411.1 71269238.07 72755290.86 92203556.51 87950281.94 76878101.7 79544616.33 64379937.19 63629915.58 42533499.44 42963560.14 1730921.766 1288863.105 50745882.28 49911333.37 52356785.61 51465390.76 62026033.82 63034635.52 63073314.6 62896130.35 1232666.297 63032847.74 23767.3718 25149.76534 22022.39017 21216.76608
5-Butyloxazole 3904693.931 3737104.871 15027058.18 3858399.686 3501379.698 3383613.608 3261873.341 3354523.853 43054084.15 49332418.5 29673984.84 24037446.23 53759791.22 51452236.28 9958479.067 9389408.471 6687758.102 6529812.7 2001581.061 2529634.568 26395852.32 5693164.128 21818196.14 4585778.443 80353335.49 80201997.19 3370500.267 41998329.11 79131733 3750981.921 35047331.96 18716567.94 23689720.53 30731398.94 220451.9083 780563.1062 623465.0666 475270.1901
Ethyl docosahexaenoate 32010971.32 32178584 35652085.74 37319533.11 37377770.72 38476716.59 14140979.2 15455623.85 18619650.01 18786407.8 74745346.03 72858139.43 18447526.97 17554971.95 10947581.97 9699606.916 3885444.544 3639930.237 14110168.89 14001201.97 60430978.11 64755812.54 71729758.97 78079634.3 39422218.42 41083535.32 77033404.38 53976951.43 54227187.69 54660246.97 49941476.88 52619398.77 57454861.18 47143624.18 55620.84978 39349.34041 38518.19058 55023.02334
Val-Leu 19747318.46 22451343.83 32283423.23 30550412.15 19234431.76 21083981.16 45554632.97 41648433.48 27261439.22 28234052.63 20357323.99 16846768.82 32255104.39 40300003.31 31511701.69 27327313.31 31010467.14 33530194.98 35486969.46 37606126.04 87430581.52 87260199.67 64953085.77 70550139.18 54134225.84 76372172.17 60056077.03 54386195.6 63396116.14 69653349.01 43691510.08 52903059.99 45156853.21 45915229.86 82335.1858 67965.15644 67423.58125 78789.37872
Cefuroxime pivoxetil 102028372.1 74717769.37 63540159.75 57639750.69 82224478.95 78476209.58 79469516.61 74196157.92 44849292.4 44312083.13 56517454.85 82899070.36 75697484.86 73709644.08 46292461.85 57508261.33 72603861.06 56313274.16 46214901.37 48284624.1 52697943.82 53201333.74 47128167.62 46694706.4 28126758.07 37440497.2 26087634.98 40015898.02 36857468.35 35870661.77 72910493.48 62464295.46 81776635.46 66827526.43 51199.17967 38558.20017 33798.80196 30650.48913
D-Erythro-sphingosine 1-phosphate 34870863.04 44689926.42 77586120.91 90338591.41 47954116.42 58621650.06 57002184.6 70910555.44 618787047.6 24997964.67 40191755.79 43908415.49 36123884.13 38937792.75 30249252.06 27044752.12 38635852.27 36686793.99 15973597.54 3667322.006 43300811.23 36300805.58 43612211.17 25282237.02 2834612.657 6900626.355 9396526.069 13793010.24 49007157.87 463638754.2 61663551.16 61663551.16 1420897.593 2297468.005 179701.4088 232088.6256 692113.6393 1225496.33
Prolylleucine 26241137.26 27662474.66 27338031.93 31673087.81 37137954.15 41321858.27 37332621.96 59356758.05 61144511.36 37599998.95 19684767.45 33460225.24 35733863.22 36430529.45 32239623.21 31866771.71 25977303.82 41010755.51 37408937.17 25449715.68 72381399.1 74218320.28 79575195.44 85516239.24 54701965.83 61198637.2 39448733.81 38433429.6 71336780.21 69183076.84 63319862.22 63212183.51 54232566.08 67398269.03 43812.06335 34781.50386 36205.38406 45164.02637
Pro-Hyp 69993953.03 72515881.78 64048449.61 65563870.19 53520821.58 70388549.19 72714236.1 66429515.63 64690169.62 75331953.85 40429614.55 39649776.21 57762039.14 35652953.47 52293277.36 61699594.45 46317729.36 66732839.86 40001566.99 43478723.21 78785084.47 74607497.81 69426618.18 83712045.82 66481663.22 74575373.06 58372661.22 63006520.39 76303279.71 70806867.19 63438753.43 74577573.65 61681292.7 67513743.44 183464.1627 154176.7816 152568.0407 224178.9749
asp-leu 34010746.61 24996629.78 2112471.787 1720840.246 33613638.57 34445958.96 53027324.49 51714327.3 56389882.12 58536638.28 31310944.62 33249630.52 42744176.32 26109994.76 57999744.12 47950158.76 54278496.47 79067718.62 61538266.38 33727543.71 37724799.16 36631548.14 68061715.88 69993695.72 56782275.16 53929379.77 57966630.66 58504816.39 48559547.92 53885932.55 36490845.73 79677457.34 73832454.14 38030096.14 50921.26906 50164.74611 47604.38129 82078.69327
DL-Serine 101762025.3 62200411.76 86583219.39 69940722.27 38323643.1 26541286.54 62584524.91 72028866.99 22586192.6 34932191.4 67611093.5 52657838.6 69730433.08 54646927.93 63901733.83 80637481.08 85133528.6 31484487.38 20828770.1 33501702.1 75785164.52 73053167.34 64920305.7 55610574.16 45599733.54 48135390.19 44185805.85 45660505.62 41342123.25 32676272.04 50301411.37 28697502.58 26965475.58 42608789.98 517156.3722 3162576.541 2495850.039 1870242.135
(2S)-4-Acetamido-2-aminobutanoic acid 58620415.99 42393940.27 38533832.02 46122575.69 41594457.21 28697686.15 47789418.25 75139933.89 43345523.95 41344850.45 57799728.49 62026194.7 86025373.82 77386044.4 69979082.49 41814377.86 58674595.8 36381226.5 60150141.36 61497239.2 34402928.71 41011282.39 22186400.55 20665338.82 61600672.71 50351340.63 45099213.28 37725021.11 52770564.45 51681799.73 59716863.21 39783158.49 54347106.62 53993402.23 2880690.944 1141725.507 1883222.996 542588.0973
Pentahomoserine 28329658.42 28674130.54 12911779.12 16476582.98 22849526.37 23035670.4 23864204.3 32789791.64 30063537.16 21788203.13 36829231.46 43449155.21 39775805.06 47969727.88 73209916.78 65631440.66 59696264.5 66892832.37 38260124.7 48069555.11 27974657.99 24691557.31 27579111.18 23656128.98 21401447.64 19950862.3 14691522.6 15855122.66 20359392.79 30362548.45 42672948.88 55595004.13 62284611.15 34158753.59 331833.927 146814.4674 520391.727 499564.4024
N~2~-Acetyl-L-ornithine 37631844.23 34495033.71 36584829.8 43404730.97 45674154.15 49794081.47 33318455.27 33668594.87 48015450.69 50392896.81 75374854.55 76521923.3 50386590.26 52858074.13 78799807.59 69134829.1 77524666.65 62313598.64 55319252.47 56502717.52 38360335.42 37169184.06 52982485.89 53688645.03 54827344.99 45438875.68 51469555.08 47884385.24 55457348.96 62132103.8 50668094.51 51189557.5 54181856.17 49756666.39 171185.1417 49055.56027 47950.57773 45152.40369
Lauramide 36152752.34 34962351.58 35521855.52 37973241.42 61087828.26 57297236.35 24570315.49 21692623.6 18113600.85 20482119.65 15251853.24 15055691.59 28000000.25 24665503.85 14653748.9 13094860.92 23019255.06 20761849.17 14522405.58 14055095.69 34066016.76 31918468.29 30135931.69 31582551.45 36464012.01 31433604.74 36250187.31 36893387.53 50494146.99 50340936.31 42448935.88 43018749.45 37736502.68 45977049.89 7389143.479 5829536.564 7438775.491 8840765.339
Ureidopropionic acid 60144093.19 44076376.84 41749613.29 41449117.81 27297732.39 32686932.2 16017620.56 44739386.11 42010783.89 39316831.03 23292520.93 25118195.43 35709677.38 34472058.41 31284280.23 15860323.95 38381753.28 40260457.84 27817402.7 34998104.71 48907566.76 50576257.03 55825921.11 53034150.67 38719229.91 41717382.35 44183581.97 50843091.08 41208532.09 45223843.33 31992146.97 54472484.62 30493446.3 37797831.34 594462.1376 835391.4224 5986400.26 6598837.647
3-Hydroxyanthranilic acid 466560.4666 409470.628 770912.3802 962183.1756 582301.2926 597536.0315 827667.8962 586705.5181 37683065.21 39279996.92 33273226.18 33407974.07 54057703.01 50016523.13 69348275.18 65839073.09 46649922.41 45794093.44 996543.253 523013.0582 2469282.122 2937812.164 4390433.011 4522949.667 80459819.34 82108020.34 1649364.609 1673822.814 1568594.217 1791473.429 21949265.61 22988758.23 23664349.86 21448807.88 84658.32477 224081.1931 313980.3917 93236.84492
Ne-Acetyllysine 25282548.12 22712572.44 20016183.78 7514158.746 22222447.2 36543515.39 38129115.08 55339957.67 8252327.884 11964251.19 47001060.75 46863420.21 43513069.24 42896578.58 33385416.18 36936797.42 64196496.3 59938412.27 9170887.594 8760632.033 37687165.43 35640495.75 60737727.45 75463968.82 27811218.49 56942288.95 41768456.08 17008418.38 9625572.161 8771295.54 46166612.33 46068540.16 50515561.21 44058161.96 120256.0074 137622.5357 165212.2752 204202.6887
glu-tyr 737228.7229 791724.4959 699510.3084 533103.6824 516226.8856 458879.6367 493540.763 532671.2181 700379.8949 751911.6309 523482.6537 422267.1558 421012.5888 593893.4824 490196.722 512020.2123 583583.6803 531403.2936 37281640.24 29802303.98 625373.6873 467290.1209 684405.3276 691290.3909 1637638.253 942891.4306 557471.8915 749009.5667 532304.217 551022.0802 533677.9271 530346.1451 66176657.7 66176657.7 29323.60139 30732.37154 35786.05572 44025.16536
Adenylsuccinic acid 15268150.61 16561875.36 47876995.06 54483622.79 10661154.09 14953303.4 31874994.47 27759855.09 32897217.63 44034774.54 2548132.243 2817331.159 15111136.33 13906209.19 7653003.337 9269141.667 14090427.38 12291725.03 9336250.741 8292566.21 33633323.76 44322779.4 43034859.81 53397005.25 34838700.51 39840159.09 27308926.21 34411893.82 27405934.89 22200837.34 2460929.382 31986721.01 24263685.7 33348885.76 95803.25778 98145.141 120110.6252 156292.9763
QV1MVO1R 10448819.26 11410755.09 35265436.95 34306182.09 72218461.68 69868827.31 16050659.22 16387822.58 4190103.287 5953289.993 32563195.99 32220921.35 10513387.64 10873636.86 4998219.91 6708080.125 16790634.9 14750092.49 10393129.39 17272604.49 48879604.54 47502473.51 36777339.14 36457009.34 14363890.04 14171590.76 24397128.75 23624456.67 16587897.83 17513681 20690448.87 23868914.26 21891767.6 21385682.25 56907.02097 53153.63224 50133.22308 49710.78009
(betaS)-beta-Hydroxy-L-tryptophan 19471180.71 17151468.86 31283817.23 27556771.62 23112965.01 22971441.95 33224099.74 33367045.93 52119508.83 55199779.63 42285946.52 49417582.63 56812523.95 60121647.37 47600581.38 42910840.65 65397712.05 64653364.26 53848257.49 84496892.98 44840241.66 13166444.44 38799096.6 42283850.99 11516219.52 18193327.53 24562414.56 26821389.45 18837141.55 16347312.99 46511308.21 56397013.15 44872726.89 49722420.63 131955.153 116157.5236 148266.8807 172938.0501
LU3453000 51309386.96 48852681.8 66304074.45 60753566.68 52921267.66 56298777.47 45899044.11 52308076.85 57719138.23 61627812.01 59802256.22 60444814.83 51831349.85 51371558.07 43646878.77 42215082.68 51628960.33 48053549.61 47486943.89 48703918.76 36274694.63 37449779.58 36544496.49 46005065.01 41874094.8 40928663.99 45638646.04 45982187.44 30000432.49 29687745.16 59261057.08 51897684.64 57316754.9 57791033.94 491691.7097 40810.84008 579390.077 732900.8855
Pyrone 42905560.55 42159039.5 59133885.27 62841975.93 26408663.07 44428878.45 53226720.37 54587165.04 50393900.37 55457458.21 24593266.95 29707934.3 23859842.67 29615842.17 52385941.69 51915173.58 50878963.5 60363041.18 49547143.47 54272338.58 50867411.19 53116203.32 55138245.97 31481349.07 49861978.43 47526152.9 49923471.89 50797498.62 49136378.02 53034028.89 42069649.66 46724558.82 30586600.05 48607609.65 54741.39466 225940.2891 260570.4951 62322.50852
L(+)-Ornithine 56233266.03 52840863.63 54033802.13 56511783.74 49147365.22 47689914.23 69625483.67 65115429.27 59622659.7 58215253.25 24673864.01 24615593.71 66594922.78 66055363.71 62821211.32 62818299.07 67160821.75 67197884.08 27488340.23 27271823.57 53386762.54 52639797.56 64634015.97 62867050.2 52437620.25 51521966.43 53333494.69 55304993.54 53539620.2 49162879.26 54380119.69 61814162.62 61942224.6 54167242.64 1670043.548 2078230.881 745798.3965 762719.4106
malonamic acid 43239304.62 28207530.57 27836992.34 26198824.4 38409778.22 38838610.1 29490851.97 35950097.61 56347043.29 52336186.65 41713754.77 46004081.06 57133748.93 50593947.79 58027793.68 50033282.94 55247841.08 41219563.76 57668429.78 40315585.49 23455098.81 23090970.94 29102704.77 27170781.98 18628963.09 20751830.37 40493688.11 57580604.22 72209600.8 63374271.2 9794126.079 7573460.735 9517559.334 9437128.188 9434894.528 11989403.54 13972696.82 17357887.07
Monobutyl phthalate 3969644.735 4760142.437 2967902.042 3157948.743 16177928.62 15789932.35 7129693.82 6797550.095 6247836.022 6114582.517 4327976.165 4446002.557 8792330.368 8155347.342 4299021.505 4556893.203 4984882.498 4060090.488 3564813.855 3789070.66 67172777.46 68492270.19 5716107.904 7126345.859 67920013.97 67425315.61 5110749.301 4481485.195 4877489.015 5741460.927 18836766.22 20114853.71 19373518.12 19012503.66 1121168.562 1428916.089 1465671.363 1023227.851
.alpha.-Apocholic acid 2853378.199 3082255.561 17851816.26 18104610.92 32699199.93 33061048.57 8292753.01 8471054.803 4047594.561 4136838.041 36946825.84 38851977.38 2260295.103 2329828.186 968417.8077 730121.4257 66618318.52 62612776.73 5143250.507 5177532.149 16578151.26 17243583.9 24933155.78 25189986.94 26237708.47 25723454.82 32018368.64 32025966.81 25030554.3 24689850.36 20531208.61 21707211.63 21131143.44 20548287.58 70233.26338 56524.83639 67070.21978 83328.12633
N-Tridecanoylglycine 27610206.54 28459305.52 23788495.69 25531036.28 62762019.88 63805543.58 18269752 17596213.7 14255578.79 13989938.33 2440225.138 2498191.671 7666775.496 7683166.403 3906538.612 3781055.767 4941752.013 4849549.83 2255773.675 2339174.837 20954936.73 21423989.2 22075189.49 24092822.76 30511338.32 30753249.68 32172750.81 32080509.4 37741571.31 37977952.78 21328907.78 21814605.49 21613550.38 21358594.37 157003.6357 186533.0199 206589.1774 204506.2818
Acetanilide 19893488.37 19417948.26 21598871.53 23804579.45 17742096.34 16658199.83 21661410.64 19463534.04 16908708 14919676.08 18830369.1 17255922.05 23222982.52 21743790.44 10268701.11 12883602.91 13622220.7 15625264.81 22676514.24 23587866.27 24582007.3 19841889.78 26193971.9 24454363.79 15877460.95 21573202.5 39323455.53 29769222.98 59460217.36 59937741.24 24189401.32 23772725.51 21005195.8 24856847.49 150080.3573 573750.8438 104364.4326 102788.2493
Zalcitabine 18838609.78 20729390.73 37074146.92 35304067.64 15585743.27 13068487.79 31762151.33 33583522.11 38626303.5 37969554.41 19825277.56 30917357.17 37015550.46 23790070.6 32042163.53 31340748.35 27899093.64 29706861.08 45305397.25 44779971.69 61537185.93 65054779.28 40386117.88 42818836.8 33298379.18 5463995.593 24086055.45 19854042.74 36514436.09 35940134.05 35275508.59 29239156.78 40549061.92 31286476.83 59149.78694 43050.89007 53690.62834 54583.7193
clomazone 13894291.68 14813324.65 144438.9152 93111.16383 62369606.28 62234801.29 63718.48245 87085.64858 44883.34196 76389.87664 7948537.934 8100700.077 88905.51558 94911.17971 3310843.693 3291855.947 167763.4748 144056.7815 135743.2463 67374.24027 76774.65968 62544.72432 63098.03248 140373.7345 69379.29989 52474.17337 51692.82766 113031.9389 46853.52693 112345.1336 2203086.298 2203086.298 66398.30153 67235.99993 30678.5369 23738.46961 20671.578 18162.58096
riboflavin cyclic 4',5'-phosphate 835147.6903 845066.0623 863194.9184 882787.5239 763796.966 797358.1572 64561257.81 63504196.19 59366372.06 59421866.5 819356.374 789267.6911 831933.3797 808561.7295 26782837.71 24604872.61 35488751.35 32530462.53 34873986.23 35139070.2 60541905.55 62684851.46 64027239.6 53056917.58 61444253.67 57379354.38 52642128.05 61231854.91 42076131.44 44460100.17 973743.6222 903674.9701 49748582.17 49748582.17 46324.62954 42777.78021 70796.7256 40832.37462
4-Vinylcyclohexene 3908948.619 3358264.305 3455134.39 3995761.435 3623013.354 4026408.485 3679259.655 3502437.908 2933539.616 3857359.482 2764829.29 2835164.47 3046714.75 3052605.126 3137805.889 3139085.732 3248414.804 3294207.041 72983470.17 2712032.316 3215906.556 3228611.291 3264195.93 3369771.666 3369635.277 3538677.305 3370717.145 3475222.699 3648071.051 3732111.025 3081413.34 3503697.48 3115914.021 3172733.951 4893959.03 6695769.2 8009767.162 9874697.937
Triethylene glycol monobutyl ether 68921697.39 66309232.97 73726617.59 73497032.58 63867462.76 60884317.43 55624236.46 54863570.07 36373753.22 35860964.42 61936162.43 58832488.3 57057253.1 54915239.12 52382010.69 46391684.37 50644339.62 51228601.25 40698202.81 41868556.93 59366240.53 60446991.55 55658260.15 54744797.52 49181135.46 53258021.28 50459196.81 49874594.08 38831965.96 38823869.38 2104205.533 1618918.839 1199753.459 2086123.752 993023.2512 1051415.009 386799.6043 887506.8866
FAD 1463139.902 1482464.946 1520252.365 1556803.597 1348733.991 1409848.536 61865729.8 57219545.6 31245313.47 39267233.95 1431702.279 1380942.507 1461347.259 1422162.015 14273711.57 14305362.84 23803485.08 24148637.56 1320406.116 19908241.68 55831885.77 61344856.36 56222415.41 53952384.89 45591733.29 46819752.19 44339658.92 52867512.63 21010900.28 29965984.31 1694761.269 37751166.49 42743769.28 37718182.58 79221.69091 75214.54319 74436.92251 76546.95234
Meglutol 4650260.854 5077265.691 21479360.98 23857707.74 4806444.706 4143050.724 51775517.5 61001742.99 4347943.225 4608477.754 4892460.962 5419041.193 26972633.81 27430118.52 13579516.13 9621721.86 16470128.76 11959064.18 24901594.33 23790928.27 25963088.78 35171614.81 45257183.9 55168763.37 43999098.17 52573660.94 44232645.33 39448888.84 26868565.33 45360461.1 28921571.39 30130863.67 31038495.03 28590191.1 577436.871 3078407.801 132620.3217 6214130.625
Leu-pro 45455801.04 45912964.41 32589357.25 31958682.3 46168640.23 45750805.53 34428139.83 33263703.31 41624876.5 45860975.99 59223213.11 59912061.34 47455402.28 50151881.52 56601564.38 51891479.02 47236505.94 49719567.1 48184098.32 43938536.35 41007055.69 41288292.6 55321843.62 50764664.42 28211884.02 27782383.49 36410582.85 36298843.4 47562058.43 49644232.35 50936596.41 53995455.76 53985192.87 51001308.53 63094.12803 40794.313 38997.64715 57576.50723
2'-Amino-2,3-biphenyldiol 16401002.63 18050983.79 16297816.74 15913402.51 16770102.14 17355487.45 14877121.04 14912996.6 20500446.23 19518042.17 51334989.46 51807755.65 46602897.08 45368858.44 47722798.91 44684113.4 40838093.63 38718258.73 56720520.2 56482198.9 16988667.6 16306360.98 19463834.7 19244232.51 19983563.83 20172552.25 18747037.43 19896300.16 16089911.92 16956200.84 33450510.85 30866427.1 35324167.41 31984061.12 283783.9252 75377.52107 105062.7686 102775.1471
Anthranilic acid 30065277.41 31797509.77 27745269.96 28959117.86 59223079.46 61686122.06 12592079.63 11528545.64 18246395.72 17320012.4 28777707.38 30013402.39 8547949.485 9241353.499 11691275.82 10744679.24 18438092.91 18146183.25 25243754.7 24764840.69 44947136.16 45423399.77 28451044.85 28945494.7 24485347.33 27082973.92 26361825.73 26367059.61 15515505.68 15717570.72 28859640.33 30079715.09 29379153.83 29153480.76 237232.7489 281833.6736 124661.796 287508.969
cystine 37604676.39 36344473.74 23351753.87 25350210.92 35605848.03 36470955.51 30492569.54 30066559.72 42474801.35 39436700.39 35572132.26 37242220.43 44292895.78 43140369.14 47099852.59 47653258.39 39023332.1 39136402.69 39489054.55 38745464.82 37573625.78 37398101.06 35964124.63 33823383.11 27186741.42 27501843.41 33875221.1 33922558.51 39561080.05 38230630.29 24080742.44 25938062.72 28475089.44 24637979.19 189578.6621 164714.0909 167833.378 96857.84569
(2S,4S)-4-Amino-2-hydroxy-2-methylpentanedioic acid 18629204.63 16690465.52 21853723.37 25613240.25 15617516.68 17966525.21 14128394.25 16742009.64 23509755.08 23429286.11 6954997.267 16773862.78 16015080.75 17192746.39 27164435.21 30754250.45 49722228.56 35668441.88 54198461.36 44102083.57 32250990.58 35854862.25 25736329.07 25691129.79 68529319.49 60757435.47 23331319.14 22845143.86 26874965.8 30310588.07 21592006.88 18218713.86 18984905.07 22465819.74 362500.35 453460.0067 124160.7592 639719.3045
9-Oxononanoic acid 9814089.804 8469966.381 19161754.54 19781603.22 4785141.717 4384466.268 51221763.31 49114208.86 6723928.835 6829641.147 2981656.299 3110001.615 7655371.047 6850969.453 6064751.618 5055373.95 10194261.88 10671639.16 3968077.636 3790060.496 46853573.57 48107850.92 29567532.14 30632139.35 36535433.53 38430042.97 15580381.39 15898454.03 56631708.98 53989398.44 22410361.55 22115678.16 22479949.95 22287864.59 3532152.051 2905451.123 2500412.054 2153423
(2S,8R)-8-hydroxy-2-[(1S)-1-hydroxyheptyl]-3,4,5,6,7,8-hexahydro-2H-1-benzopyran-5-one 673721.1937 670840.8979 3465881.991 3527514.849 1951826.57 1878087.329 54594492.49 58098637.7 2156106.877 2281006.967 4308720.19 4422797.581 3808793.353 3723489.311 11606125.78 9986752.873 10087058.78 10016501.73 5201205.442 4997980.144 45513908.25 47653962.93 34832178.11 37458556.86 47904977.41 47215692 49889782.28 50737053.97 61000105.17 63423221.29 30453666.47 30893462.99 30069093.89 30762663.04 101673.0777 129229.2359 184824.4937 64902.1122
4-[(3-Acetamidopropyl)amino]butanoic acid 41946998.91 33524782.24 31535055.42 8532006.094 31090958.72 31206692.72 41237994.26 42391517.93 35305771.27 33781779.03 16721539.95 18369110.34 23618402.77 23852003.83 20342131.05 24009165.9 21060660.8 18680630.84 23338295.31 27257305.26 52488149.58 50106595.96 55037309.07 57260720.65 40782762.55 39481492.73 43849042.64 46202406.39 26225893.14 38749505.55 40543016.36 42881876.17 42738496.18 40542741.08 251586.8875 206032.5637 149774.7076 129487.6668
Cinnamic acid 52744062.25 52598553.85 47308070.71 44406780.42 45759288.73 43739675.43 47530585.96 44047835.28 56222696.54 30416528.32 49105183.25 43150727.51 42238677.21 41940002.9 36324589.17 42806988.92 41651821.78 36214920.59 25017731.92 38061545.64 50488026.73 48437875.67 55637253.54 54647179.83 11928041.68 47538856.58 44493721.97 47203484.41 36562141.27 43109388.16 52240333.82 49224082.94 51757502.81 51381444.09 48523.30328 69330.85826 74299.60274 41114.71547
7190 13517190.09 13235135.03 89466.28786 91682.74229 55942704.05 56929824 113159.7995 130610.8644 65034.95856 66147.40252 6794204.354 7115315.622 85204.29623 91792.72052 3280271.306 3338473.398 85039.72499 78921.37922 257860.085 162929.4465 68558.81731 69707.71797 76803.4419 78682.34734 66594.87861 72289.98794 66501.06673 64579.95068 61732.85119 64065.17873 1834286.089 2113229.013 2206235.451 1808058.841 26071.71888 24409.4412 23341.63042 23882.71135
MFCD00025555 22049623.87 21198988.89 10324505.61 13909107.69 22694411.5 46451710.16 35895532.3 11662880.69 2441732.66 2580358.585 53711165.62 54857660.67 36465434.41 38695413.43 54654861.66 39870028.87 48239525.62 39352411.58 2786011.06 16825233.06 25492121.09 25382257.05 34225129.2 48794668.6 2693534.625 13203797.87 3179650.718 2721123.891 3003753.979 2910506.978 31080805.45 45312661.2 55441116.94 45246088.57 48931.35692 76555.15555 45941.49676 48893.27956
mycosporine 35345543.62 34606126.38 54120955.17 51414295.05 40966888.56 42746465.1 33477324.99 38279616.88 28640050 10167153.12 38695241.39 39479251.25 23262625.02 26163012.85 43422463.63 38010372.54 44136452.28 41639527.76 36864898.07 32321619.84 55526928.32 48696540.06 47756837.7 50527885.86 48084401.46 49149311.16 33714108.61 33201484.73 9679132.451 12816421.64 49347240 51405839.6 50142199.79 49733481.83 37287.76887 25504.63462 25491.7566 26549.96986
mebutamate 27426958.73 6215275.739 6801079.339 7254897.368 834214.2287 800115.3717 711219.0156 724326.7987 6818956.159 6333097.196 2451043.725 2347421.646 56800454.07 13210383.97 715992.5658 617104.9221 744672.9209 793365.9173 10274074.56 8484937.273 777451.1653 766982.516 656583.4192 659397.1503 726881.5246 546493.3415 6726936.664 6439762.48 7557615.056 7098802.703 44402847.25 44402847.25 915464.5812 848948.7121 60598.4297 46040.82121 24006.79705 20497.99255
10-Undecenoic acid 9806611.57 11687955.73 22411340.1 22758527.85 30276237.03 31049751.41 12586526.4 12726859.24 10758791.96 11898485.39 36145473.75 35121630.76 8098967.748 8674742.029 8845965.479 10719015.74 53153985.07 50177972.28 9938408.493 11007446.8 17385840.61 18591265.41 25177115.82 25230617.07 25141202.84 24487978.99 29700146.82 30056481.36 24851687.35 25199644.85 21581611.67 21373109.04 21624230.81 21507969.46 13945289.76 8430490.525 12721674.78 8516096.815
N-Nonanoylglycine 17368289.55 17174366.55 14711477.49 14597479.18 45845034.28 44060610.32 14242050.39 13780533.99 14379241.33 14198495.7 4540921.306 4023186.066 12215829.85 11864361.53 6076596.085 5803696.38 8525494.076 7222951.768 5653846.445 7371887.375 15197655.92 15596503.83 20871479.32 19708582.22 27450645.42 30366290.48 36845924.52 35656057.68 36743212.25 37848985.11 23472366.73 16198172.45 20003818.65 23755124.49 826291.0236 1277914.969 1894039.736 2290950.102
ALA-GLU 17113223.21 12100669.7 19886978.32 21884530.31 9903959.99 13898917.79 10967311.59 12722493.53 13404542.22 18367750.72 4398252.744 15068151.36 13235126.63 13481258.03 23596111.94 26280731.51 45444665.54 31068931.76 49566292.29 38181276.97 28471065.24 30193720.32 18350510.01 18974643.38 61600116.4 55291260.82 18550494.19 17685940.49 19825766.96 23062469.55 13917374.25 14608426.83 10261828.49 16059760.39 223989.5425 165445.9618 58289.95726 261697.6442
Azelaic acid 45849707.59 42783706.91 29761566.05 30899396.1 52750480.71 51390402.58 32356292.12 33465564.53 45563195.42 45433533.89 29280202.88 28135108.34 35601369.15 24616544.66 18364436.61 13957305.41 22142441.33 22270846.21 21029751.47 23641926.5 49126750.27 53141268.9 44326740.51 32290239.46 42247656.76 43381810.76 37416303.03 38295572.69 32825055.34 34526996.26 39708727 41005035.56 39045830.94 40361887.74 1196814.136 1670905.129 1886000.902 1828725.956
D-lysopine 1699848.923 890292.8189 521778.9019 500299.3403 777849.2414 1945623.921 25525749.41 21845097.99 34550457.12 35336060.4 1792872.714 749275.0595 1015892.122 1899108.307 39595350.08 41893018.39 43945163.09 1644768.018 25806938.17 28729143.99 17663642.07 20326034.18 31116916.79 29734407.16 16318996.9 21112071.54 31878940 33277860.05 38468981.82 48123898.18 1085357.708 28177307.52 30200754.17 28404407.35 120717.5352 48032.00555 40755.59991 33476.42127
2-pyridylacetylglycine 36691066.81 35903415.47 37660551.95 37763411.56 50184294.75 52765434.25 16349445.3 16778224.92 11553298.5 12542366.25 26913214.08 25536033.83 20986378.62 20287054.9 13165087.95 12616476.05 18879971.78 17422409.55 17186926.4 16689397.3 42605896.83 44840307.19 27481793.66 26426344.08 25277476.14 20922720.2 22801490.96 22338358.64 16447042.22 17448774.92 28276661.78 30450865.8 31235248.54 28068874.88 499688.9655 33741.87625 419642.1537 379510.1226
pentabamate 38667780.73 40553920.34 38948390.82 40603224.57 33063976.97 40854341.86 44549075.34 44983383.44 41332672.68 44460926.11 27541989.01 28023218.86 25430384.85 28178792 34972120.97 34727084.24 31277882.65 48619812.57 35737670.7 36170042.04 38070798.16 47935961.44 40969802.64 49337414.1 38205280.49 42613697.09 34445516.83 33251715.06 55755194.62 53453228.51 37274869.5 41859012.88 36547675.45 38929214.58 227422.1863 314132.974 191970.3443 151591.6261
Homocitrulline 33488516.41 38980903.33 33212771.04 30368740.92 21225942.39 21215454.62 25639449.25 26252922.15 25593840.56 28212608.77 26183822.47 24535566.33 26501056.42 27361668.97 15132476.8 17034953 17526776.92 19590923.11 43049355.82 42862440.17 29195509 26373494.33 32605855.68 27543917.07 20279054.96 21038510.65 23432980.66 22079383.14 26728417.03 30775764.37 28399484.44 24001214.43 25410173.54 29663462.82 123400.4678 156509.533 248894.5348 205740.5267
L-pyrrolysine 12218301.06 11789979.44 39029019.59 37869609.07 21979896.1 22404965.03 18320649.2 17838819.78 103576.5352 111916.3387 22832253.23 22819638.68 33839339.77 34635791.79 26848660.05 23089932.17 20861573.75 19811623.1 47941804.5 44629634.28 30689710.86 30441479.63 25285605.4 23566820.63 23082775.63 22847380.23 18516551.63 17244782.82 15455609.03 15421463.83 22600018.41 22892917.86 24509726.15 22175269.22 21500.89314 37188.90711 17390.11576 86011.9744
N,N-Diisopropylethylamine (DIPEA) 15890379.02 15495718.67 12916485.68 13063725.45 12939260.62 14031711.76 23695458.39 23397402.74 20253297.88 18760415.51 7890312.386 7636563.164 11177507.8 11711240.32 30992460.39 28523295.84 33219810.27 32850735.93 10544442.57 11081212.54 15058321.01 15684225.03 22314226.44 25209987.86 11612179.6 12772870.95 14999377.6 16431126.43 10757929.49 13475232.98 47512603.01 48903310.33 50738903.74 46897082.19 2014001.956 1267347.445 311593.7821 280951.4904
asn-leu 29693110.99 23531296.8 22618100.62 19692027.41 9593193.68 34068624.35 24769594.22 18361452.44 22034637.58 21407961.46 13562849.92 54617519.61 44508041.2 41800393.7 50025744.85 52072478.77 44035212.34 31744027.59 21673182.8 25641019.04 23275938 20144007.04 26870590.51 28406622.51 20274903.31 28274340.62 18511714.18 24093100.76 20213743.11 19828189.01 26621674.03 14967657.24 30143983.72 21357059.69 146846.204 81153.00961 69493.62624 75963.74101
1,3-Dipropylxanthine 8523411.348 8543374.395 18439931.8 17602881.51 18346113.09 17776542.61 15607475.72 15619200.58 60352.15515 62856.56056 19162543.61 19383937.17 17561866.82 18351997.38 14416705.27 13579006.33 14345540.98 14767795.73 22899133.4 22128579.88 49969291.2 45371370.13 27559022.72 26164185.62 24894810.49 22683841.84 26025157.49 25571973.47 26294878.29 25884303.52 23871833.46 22930252.56 22628910.36 24192471.04 19634.52135 16115.09509 20080.29493 24322.50306
senkyunolide B 239173.3004 282669.6437 75380.4138 71587.18702 79020.74379 84281.66065 80252.93945 133641.3024 1443355.57 146837.8639 463892.3524 439602.2433 403173.9237 301681.1897 82719.27099 74003.83675 81150.81449 105913.2546 1036789.108 110479.9877 48968602.08 47505579.51 334639.4468 259163.1787 3299462.502 3153921.071 119514.0318 130793.9902 133217.8338 2095799.32 9794668.143 9759815.985 7996201.56 11195969.55 34778.73665 60482.7602 1035838.171 120044.985
N-acetyl-N-hydroxy-L-ornithine 25004191.65 27295311.33 16522313.56 16433453.67 12050559.43 11040626.66 21506944 25448661.05 29109199.35 28994169.57 24831203.84 26219368.03 22952395.7 22598922.91 20369465.31 21841993.93 21431217.32 23393623.5 51798755.79 49532289.43 17491026.69 19196699.05 17427707.63 12081140.96 16721265.4 19679451.17 15136401.95 15538571 14860525.06 15376092.59 28636090.37 22799153.88 28046587.68 27002005.51 78130.66738 69803.5541 83609.35908 78162.27681
Ethyl 3-(Methylthio)propionate 4515535.25 4457503.034 708325.1641 794149.9817 7016934.961 5121761.366 926954.04 1018202.411 1304883.696 1256248.968 2223063.525 2168598.253 6246249.585 5337370.946 936414.7975 932836.1736 1048289.689 1109261.529 1060940.588 1042856.898 12915361.99 14308671.83 2315314.588 2515329.122 47938176.99 53589640.85 1069654.504 1092111.641 933625.3854 985494.8452 6025253.612 10026529.28 6372148.963 7033428.204 68947.19378 66265.48403 71657.44047 79925.75366
PEG n8 40631838.66 46111428.4 155626.472 126370.8889 47377609.12 48054100.87 91764.4131 82425.96495 521220.1512 488697.3905 309256.1298 236670.8403 757514.3425 791821.5694 341159.0199 319974.8727 338396.8855 261266.2308 203070.1547 240214.8042 48058.41571 48871.27596 46656.2948 68280.24911 52125.08818 49090.7653 47080.17379 53703.61521 48141.96587 88292.76589 3660726.006 3975783.353 3760121.094 3721467.759 18751.58208 17901.04108 18213.90508 19952.29991
DL-Ala-DL-Phe 24649393.84 24281193.48 22741161.04 24166875.5 32984323.66 34245776.01 28794841.82 30410716.51 31799326 1248723.362 47188480.5 45498717.76 43533256.22 44135406.06 48780782.91 44199827.38 44985789.53 43457945.72 37252425.27 39116610.99 33141491.97 33051542.71 32629722.17 31357921.07 28363401.93 31368741.78 27554270.25 639430.4614 270107.5195 653496.0847 42127316.86 32110605.25 39874482.46 39811857.78 136479.2913 34012.07267 37262.4533 167392.9072
6-Methylquinoline 39888752.37 42099144.17 39070602.57 41444628.75 39092804.83 43289709.52 37740939.72 36318542.36 46188369.51 46316700.38 37827830.08 37838185.49 39324601.7 37362529.59 33745433.14 31667482.98 36992073.28 35080705.51 37871694.66 35701425.56 42557009.33 45812157.87 43516529.9 39057727.26 39957803.72 38070776.27 36761021.38 37511367.06 29837153.22 30832564.21 47256875.78 47255274.85 48410334.72 46911571.19 28220.7737 27308.13456 23515.69787 23428.91306
pentahomomethionine 4627750.57 4608191.091 23087608.38 22485272.56 8474656.428 8781587.674 33754503.28 31937082.64 11596955.42 10878826.27 10867065.27 12195528.48 49183315.2 50938327.93 16324430.38 15312785.85 10233972.77 10088674.86 19379339.29 19586374.85 23813714.17 24916147.82 18220799.68 16995633.14 18889428.63 18803752.52 21355930.38 20988564.97 29846418.39 31026946.46 23217878.44 22688818.22 23549469.43 22932680.22 42049.37894 32049.94665 32399.73368 27130.28864
val-asn 23014131.33 306636.2018 2335807.083 2740804.331 188480.5187 2589582.894 19703383.77 23958269.93 29479673.98 29444133.07 20007585.45 1889505.422 21145599.76 1455635.426 17728647.39 18462683.28 18598969.03 21609282.6 52585314.78 50662246.26 19930000.3 18051305.71 16453159.78 21930140.37 16272913.86 19381841.15 14787745.75 15233258.63 14318999.31 14765798.21 26104483.96 30455448.22 25952166.39 27461938.61 46730.12183 56002.4534 40149.55201 67165.09968
Clavamycin E 41242673.85 43828385.23 30161378.48 34441805.51 44916134.15 37412281.77 42257494.45 40784678.67 47061835.55 51475988.54 32742122.89 31682254.77 43513948.1 41961703.09 35490644.93 35691475.92 47374909.61 30665646.82 46704521.62 48707464.3 37269564.72 40207866.06 34439149.38 41716793.74 38401914.1 39990847.7 43953211.62 28210965.78 31544164.8 33255026.37 37959568.66 35501625.93 31552649.8 39984575.52 58066.72317 51243.37377 55404.25982 64576.11718
Valaciclovir 21851306.54 24697002.13 19504930.34 19110413.77 26251668.23 28067913.68 22179288.68 23294671.98 28198692.34 28764523.09 20329165.99 21724325.78 27652104.16 25097700.47 31254013.25 25453649.8 24567299.28 28193568.19 18255585.61 20717279.54 43284852.86 43761659.06 38282327.28 35055617.76 31706536.3 40341999.12 31412347.68 36213480.3 50685412.05 41750880.92 23563818.72 32560684.16 21721482.19 27078279.11 70499.91319 62044.8338 61785.23598 69218.22833
1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine 28451271.91 23189336.52 7225759.306 18777787.85 40085047.03 26590120.68 31233612.95 33834940.83 11989491.67 13322525.23 24034105.25 35227174.14 26041715 21280619.56 28186320.05 36132614.41 32922881.35 34790781.4 28618929.99 24520103.35 50592488.5 43300741.48 47626922.11 53061369.94 37186912.97 28572487.28 28186535.29 43388735.21 8875077.863 12686831.84 8584899.071 16346442.17 29556396.55 29556396.55 315753.2325 274492.193 169303.1069 175032.3312
2-(2-amino-3-methylbutanamido)-3-phenylpropanoic acid 19080312.58 18790239.36 14651201.39 15584695.55 17910910.06 17913971.39 243614.9502 187275.3963 262872.5475 228920.0523 41827870.24 40275560.32 31709339.19 34493203.94 45454526.99 39447393.01 39091908.9 36518056.71 168444.9851 150805.8612 21449040 20489163.88 285435.2642 191207.2891 243649.9174 174849.4934 290616.387 237873.7334 217285.454 216556.6417 31695354.62 31695354.62 453202.5951 225657.5234 24231.81233 77839.36218 142064.8884 115974.0164
THTA 15987197.87 14552003.51 5828192.185 5752160.086 5406779.432 5570261.027 11592009.51 10379283.42 16096462.75 17963316.81 27433843.38 28658607.73 21884481.65 22812324.16 35321859.37 32726531.49 26364101.89 28052143.82 29844958.07 30693610.76 6329716.71 6149341.514 7830757.382 7495142.28 7305912.475 7251911.454 6590667.757 7253474.283 4963179.968 4919176.255 44353179.76 44757308.59 45846626.83 43928638.37 127959.7728 124324.8641 114177.0579 135703.8786
epsilon-Caprolactone 1149102.813 1259418.679 1212262.355 1147934.081 1106073.025 1352716.624 45281196.6 46866796.53 43105052.68 46314868.92 1160746.029 1362172.861 1270408.159 1434754.659 43180044.92 38002222.73 41197753.84 40101182.44 42424499.03 44591216.89 42193604.15 43933769.87 43204907.09 40802115.35 40800659.08 42398312.33 41753120.39 43837779.37 46136561.69 45135855.51 1255167.504 1363880.569 43701817.59 43701817.59 1201332.392 1369236.048 7823436.277 1626896.392
L-gamma-Glutamyl-L-leucine 14025037.37 14062470.47 17738655.63 1366349.09 15503625.9 16336355.99 17458041.53 18132915.67 526248.8886 14077515.12 31509200.26 35196954.17 30126499.36 31940304.67 45972356.78 42694207.31 37586222.69 37093831.3 32814013.32 30326932.76 22310893.6 22247363.35 27630679.29 32776760.06 20744666.14 21638279.83 20809349.29 20318508.66 9144091.744 11534423.09 29821796.59 29670641.36 31664869.87 29063804.26 47929.01512 38262.70145 39020.20344 43205.34193
N,N-dimethylarginine 44434416.51 30824199.5 33033187.84 29017835.92 20254785.19 21083854.25 42269357.77 44995177.47 30138096 31186259.09 27673644.23 28512168.99 18902771.26 26783314.03 37625563.29 38259353.9 35399870.75 22305595.18 45675361.02 44221982.65 31164478.08 29377193.27 45150043.68 33125907.95 39359371.58 35828361.11 30260304.1 28056820.64 30535340.33 31095693.76 43734217.14 31761672.02 46649135.71 38806551.85 64821.95693 55855.33354 52585.46235 58857.8203
Cromakalim 30314189.57 33659131.33 31666846.01 33947946.18 35390108.37 35406497.89 28832109.1 33907575.55 29108036.53 26742448.86 122075.0565 35202975.2 37539782.72 37969224.12 26889624.74 30389874.31 32892595.31 39199338.34 35281992.59 40856703.89 28682302.85 30887219.9 30662594.64 30616666.27 25226848.25 26836794.16 25017371.12 30146764.38 33881991.92 27243131.3 27185820.38 33000809.39 33385833.86 24942153.75 391086.4926 18342499.48 16386719.16 11172118.29
Pyridoxal 5'-phosphate 32956206.32 32635850.13 24394205.5 29937684.65 28598789.98 30498935.86 31069759.17 31652502.35 17281250.31 21188970.5 13077428 12461486.13 11403779.71 11114490.01 16853167.8 18000548.2 13404682.53 13651562.28 18175130.33 15843962.03 39464627.11 34773640.27 42432163.59 39924610.89 28407739.95 29855565.05 32935210.03 32802996.56 33539951.19 30408403.24 38024762.89 39231430.44 36845235.42 38903283.57 48232.22171 95673.34503 49128.7452 60782.1602
N-Acetylserotonin 12749853.96 13932804.79 12712245.23 12418286.26 12958636.68 13362451.65 11371415.66 11336658.17 16018927.4 15412092.94 39503566.58 40246528.46 36098992.79 35952230.5 37138821.83 34617342.24 30915973.84 30286660.36 44382421.15 44205352.97 13146168.66 13145690.66 15150845.67 15197749.44 15380609.01 16427395.73 14609194.15 15400630.47 12444532.63 13283846.8 25844611.57 24209836.29 27685689.08 24718247.11 98415.89428 66621.5583 63402.47355 30565.1205
N-Ethylsuccinimide 7996819.776 7284228.222 5813925.586 11182816.86 9940809.615 7636371.65 8450657.024 10157617.22 9419713.136 9493963.337 7600326.149 6060442.443 9260482.652 9311515.083 11420117.15 10360866.64 14990666.95 13576744.76 16184892.36 13750660.23 10408994.92 14046597.2 12054921.93 10801028.83 33109518.5 42284466.39 11111096.05 4409067.506 10133875.05 16891965.12 8906737.756 11548441.81 10370708.78 9559611.551 346639.9772 574819.9193 425853.2946 483859.0719
N-Propanoylimidazole 40363766.88 37588944.1 27406071.03 26406551.03 32577364.25 32880185.82 26369853.43 27865181.98 35927080.45 33809593.39 32091309.82 29727490.45 47219766.26 44029971.47 34087025.51 27480776.07 24941341.22 24899474.08 23516101.73 21390614.58 26308899.35 22546119.72 27831755.65 26927684.97 25951027.29 27614658.85 22223798.35 21675728.48 17078026.27 17688909.57 36672541.32 36641913.22 37859142.16 36298575.2 1922074.618 1661230.207 186526.0437 150615.1871
3477 12895682.29 10470103.7 12321207.72 11838710.48 16271810.11 16758661.36 19858387.6 19111192.6 10602334.05 13867603.9 11571382.38 13404189.58 17095572.53 16273226.27 14369830.06 12200404.76 14400152.62 12918482.78 12725222.38 13079181.56 33406043.81 26655115.34 30533690.91 46188781.68 23904832.51 23207014.49 24455820.24 21156905.6 22629442.15 23564447.48 23904751.62 19679529.66 20251516.06 24078000.01 54869.98349 38625.77721 67625.36677 44516.86329
PENTOTHAL 11656884.46 12163225.79 38875425.73 40591806.64 15547160.05 16514654.64 12713123.66 13336273.86 219824.9202 197952.4871 9620514.564 9266294.267 11906165.65 12698696.94 19130746.58 17725722.85 13656409.37 13661279.15 44752292.89 45930171.55 14364782.66 15396217.42 33454826.85 35021289.59 22457058.29 21325158.47 18695038.37 18772996 10930426.87 10888726.34 22482093.45 25467410.82 23401539.2 23135312.4 28824.17682 24535.69284 31759.91064 22471.48198
PEG n7 36596405.69 36920884.57 164311.3142 190886.5726 41131324.51 40030438.9 190328.9595 189263.9848 475971.9257 441005.0735 223860.391 227217.0114 649281.0763 659783.8481 1474633.248 232584.3264 887923.4435 707310.7894 1071209.009 834221.4379 271274.3464 268294.9621 199449.345 197497.7932 251489.3185 252151.0859 240952.1441 216975.5377 266654.7415 300100.3568 3202258.559 3705740.782 3301744.798 3305516.505 15868.44358 15809.903 18673.51881 31030.45832
Homo-L-arginine 37901994.05 45984891.34 29001317.74 33841864.01 27112730.04 29504981.4 42456623.16 43936986.32 34333026.96 26930327.9 23481596.87 23312545.35 31283567.89 29134556.35 28260063.83 27461832.47 26488683.3 27569613.98 19233659.47 18025836.53 17832562.19 18253282.7 22784632.94 21932715.32 18146021.65 16501379.98 20305426.42 22297187.51 24917876.29 23299172.22 27201243.47 31497593.39 30963520.35 27671911.37 90954.87548 70198.8312 64590.43133 71816.62537
Glycylglutamic acid 23459968.1 22235289.27 20966201.21 23698563.92 14875817.63 18647354.23 17006827.15 17478342.21 21108956.07 23886715.45 19641023.85 15999352.79 18425382.54 20994052.57 21875813.58 19464504.99 23109040.61 21021204.75 19103000.97 18923947.16 28890597.82 29998484.77 22242242.82 23707016.6 50099177.94 45018901.18 25632547.76 25370977.81 32015627.64 29177135.42 20527120.34 16243283.64 16417721.71 21625466.98 309389.1947 310941.1946 319774.8029 569721.5778
(2R,3S)-2,3-Dihydroxy-4-iminobutyl dihydrogen phosphate 21544473.3 16699370.51 24647623.45 14313718.93 22575199.46 18781930.04 31039755.76 25203214.59 27000727.61 21035548.81 14496931.72 17447162.89 19446064.82 19895076.38 32273009.97 26399178.1 29924894.89 26775876.15 16497173.64 15729709.66 15212315.24 15918787.73 23677734.87 26213786.15 20674422.33 20180943.26 16357188.08 15893492.94 13336056.47 14193267.09 38537284.58 43411735.08 40865102.78 39315985.77 43988.6328 38061.05122 35970.18221 40419.51241
ala-met 25845556.54 13580663.82 18591520.48 20543035.61 30733978.19 32769294.27 26215020.51 10766917.59 649363.4156 1493893.922 26337885.92 27746500.45 30749337.1 29448828.03 33007870.43 28420521.07 5933742.297 32924153.65 29745223.21 31543026.94 23687825.09 4397084.351 4624601.262 31882403.15 6061233.676 23110808.98 30687870.89 32482056.91 3368128.96 1071866.01 30276313.55 41310386.74 31629188.16 32759443.8 35503.89763 32450.56003 54204.36637 58535.51539
4-(1,3-Benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxybenzyl)tetrahydro-2-furanol 32579551.25 32030355.71 34104653.65 37769517.63 33256891.11 34239200.82 23501422.9 21245368.71 20182589.35 19275156.64 30724349.88 28841321.72 24662336.83 22376742.49 21675801.47 17478725.88 19284939.61 18310314.21 18257764.11 16054347.56 26173318.76 24335635.5 22320075.11 23346511.35 24572297.2 23264463.8 23783638.18 22174432.38 18176043.42 17950480.53 26747940.35 32438974.46 28697006.12 27160153.95 1099223.419 1673663.45 1750054.799 1891850.552
L-Dopa 1365631.954 14378774.37 30618363.41 43009653.79 26736498.95 17715306.15 17867558.05 22374257.53 26068758.15 42685860 11656698.46 17357938.76 1352767.31 12674929.8 1235669.587 14595018.66 20033414.65 20758910.53 13771299.51 13927560.14 24408388.26 21926923.46 24455403.78 28808647.29 24014594.3 36564774.48 23619341.32 28675199.79 19217427.97 20977734.66 24192227.86 18146495.83 21880842.89 23004940.56 89924.17844 82273.46191 84813.20475 53043.91816
N-(2-Amino-3-methylbutanoyl)glutamine 35561885.25 36556366.74 34481413.06 36379785.67 29144825.66 36242763.79 41828482.51 42898601.66 29634702.11 38013306.13 22859364.96 23125188.08 21512111.69 11313914.74 31382746.08 29574087.11 24325476.16 42317778.95 30719858.84 32844129.15 33856087.16 34759002.42 33822224.54 35820459.4 30649279.1 39122927.65 30445966.17 28409959.56 43396429.35 40706630.06 34010370.5 39145469.27 32850310.98 35960282.92 60334.32798 52745.96823 54579.36089 68001.15639
7-Octene-3,5-diyn-1-ol 654047.3318 798517.7203 11692838.32 11274449.54 8120390.251 966376.5259 9665140.231 1455514.804 1006524.703 945899.9553 1014482.484 1081033.502 10560250.85 12427123.55 8065640.259 7148424.212 16336536.15 13214405.1 1130195.662 1223508.027 16963219.02 17659163.36 47096688.02 43180767.67 1383547.872 1247006.927 1322675.039 1141522.009 1185029.158 1284142.942 19135797.35 19135797.35 1441687.391 1133929.121 542766.3771 644999.3354 636232.7031 320947.411
N6-Me-Adenosine 12181236.77 7591363.251 25454434.17 25739583.25 29213010.19 27108850.93 24435584.68 27665883.61 38928163.4 35668534.47 21380933.18 19618785.03 36702462.95 29116808.93 16164099.99 18486560.22 16610416.5 17996488.13 16485809.75 17683060.38 41896561.3 41935078.18 38452841.81 29721483.29 25238363.36 24285677.28 24091305.69 26605299.93 39619893.58 39299796.99 31326979.78 29541127.28 28246429.73 31921474.06 120831.948 100892.7862 106864.1222 110484.9503
Glutaric acid 21623877.89 26839153.97 15352528.59 13215298.59 8303004.387 19221477.04 24357520.93 21880356.63 18742621.34 13716965.56 21680641.56 21014606.48 20238931.47 15740912.09 24036705.14 20085652.58 16943103.54 16981503.81 12745236.7 14109481.76 27515627.02 24794425.96 23319220.6 23768373.63 39270021.56 19834180.01 16256075.09 19352177.7 17911636.55 19328800.18 17885029.69 31613298.84 23279109.59 21664902.41 1413778.014 1514808.91 739316.4035 642633.9773
Palmitic Acid 27088316.07 27080134.43 21958967.2 22735997.09 41088371.12 41300598.08 19782250.79 20784457.2 157238.6514 172210.6829 14605665.7 25172599.84 22642771.83 23203965.54 18942101.55 19384145.65 13419401.27 15741966.55 196419.1896 187574.5197 24852203.44 28609544.38 186885.6265 182102.121 162662.9456 172484.9325 175312.0668 177853.0615 153879.7271 151153.4636 29414903.34 29414903.34 201093.5141 169978.5914 15804581.63 15900442.91 74859.11995 89061.88275
Troxipide 15585517.21 14857911.69 25790499.08 25407970.64 20433283.29 22607410.95 24128593.35 24891973.03 23576730.02 24553628.28 35560332.17 36135672.72 31761289.24 31693398.55 26930342.51 25646678.58 37072793.62 36470440.16 43635841.5 44555829.83 19103806.72 18293254.8 28551807.73 28775945.99 22094186.41 22352534.14 27177505.24 27722527.52 29472381.41 27774300.72 30896378.8 32660875.81 30508223.46 31578582.61 25937.00112 25226.20869 35282.8888 30056.49281
N4-Acetylcytidine 11668707.49 11861290.12 24297965.41 22780369.52 18821144.23 20275072.74 33177115.47 30890295.92 19968634.47 20007963.92 10526456.88 10535770.07 16947460.05 15143957.89 23387690.38 21763629.48 25077523.56 25892363.24 13026577.81 14071528.62 16911174.61 16037318.76 40698680.88 38833244.35 28973756.86 28496480.4 31772350.32 32876640.7 20634662.12 20581777.66 25635397.65 25369553.83 26536296.71 25227965.13 32138.84796 28930.75996 29141.63641 32051.38194
Nicotinuric acid 14668874.03 14206626.71 28331970.87 30006374.12 33489772.34 31587956.45 13880566.75 14113429.7 11480369.05 12292449.87 24125429.61 24956340.09 20302591.72 19845628.2 11495254.69 11317724.48 14790171.54 13683310.8 15298058.41 15404696.7 40436651.98 39559350.3 27169044.98 28399474.49 24724017.82 27202124.06 20614085.71 21503295.72 25847608.19 26450266.53 23744912.74 25657195.46 24784700.6 24083770.08 34077.42738 32619.79035 30988.95279 171529.0451
Nadolol 9523543.128 10198279.17 8151546.366 8148619.723 4639684.955 4775471.285 12319428.53 12816489.29 11546616.82 10914663.19 24381772.82 23716714.42 22226218.5 22412475.15 19034165.5 18252347.4 8869238.052 8476299.289 18124806.8 19037335.6 16038467.26 16048991.4 19521445.51 20358965.3 27347953.08 26038340.79 37751218.03 35394312.98 26777214.15 27454001.34 21431905.67 19497643.1 24734644.84 19823155.82 41661.17866 26691.36337 26623.69631 101053.4491
Indirubin 392507.8578 406098.9814 3131004.504 3436340.025 19651277.1 19215171.13 93250.75186 93030.85479 136371.4769 419395.1028 28543255.81 26792009.93 17291106.23 14260940.43 2559325.114 2136750.108 260240.0138 241412.5926 2926850.594 2397429.494 5434896.109 5010720.843 158015.8196 162110.0771 2443957.412 2125218.394 831076.0873 711521.9012 5284217.36 5340338.255 5620124.364 4919127.978 5061256.788 5902155.076 40760.71418 47319.01155 53646.58104 297847.4842
4-Hydroxyprolylmethionine 10591134.6 10298731 16654430.71 15960305.05 17947313.35 17460193.26 19265396.73 19584724.58 85404.57429 77722.62733 32373587.4 31847531.04 50168948.59 47598485.35 19008133.71 16754688.59 23371916.06 22228927.1 17814138.15 18565444.57 30963478.96 31813061.93 17813178.15 17494733.29 20616175.21 18777750.65 17058116.1 17294241.37 15920149.43 15677515.86 23233711.58 23501785.06 24517350.64 23125751.82 38870.62484 52403.21889 30995.50949 18045.51894
(2E,6Z)-N-Cyclopropyl-2,6-nonadienamide 18053513.76 17477505.62 35583981.37 36682409.65 23582894.23 23464156.38 17815794.15 17564222.85 10753353.56 9888790.442 21515956.44 20625256.8 24328103.24 23258443.19 15774252.39 14397662.65 16678637.9 15791000.37 17419429.32 15222363.82 21838623.82 20811396.5 21424361.68 22478254.91 24368653.3 22765039.04 10238043.99 9362042.879 17811411.61 17806380.76 18151241.83 18200567.86 18481539.22 18031805.13 67639.10993 70940.51332 48142.24723 81441.08679
1-arachidonoyl-sn-glycero-3-phosphoethanolamine 15263182.33 13778406.05 74616330.06 95383803.92 29682823.48 99801985.98 22941095.66 26818031.72 20221540.53 24537194.29 4301027.423 7570534.118 50304556.41 162606238.1 1990665.669 5007095.257 5381113.328 5881440.915 40709412.24 36129747.79 4673013.128 4955662.838 7031865.247 30923334.99 34052028.36 32902187.18 25400771.6 26380945.44 32870579.6 17103119.96 2216612.714 9907481.275 17648687.68 17648687.68 626826.6851 8900598.088 6963948.928 18321884.22
Phenylisocyanate 19441173.01 20539490.53 17538852.66 18698563.87 37882242.11 40127878.84 7769464.123 7464841.686 11983428.56 11080967.66 18705396.98 18800667.1 5542544.74 5823383.65 7303264.529 6716582.39 11914570.4 11373507.58 15864277.95 16581990.03 28954949.46 29204446.39 18134148.43 18363956.11 15692157.63 17374740.06 17190770.63 17165896.51 9650626.305 9740691.624 18764098.79 19349152.77 19073723.8 18879473.24 65597.6839 63328.70465 64759.82991 95247.0009
5-Hydroxy-DL-tryptophan 34887774.27 35840446.12 33202179.73 33054937.42 34755364.45 34835909.07 28180440.25 30312566.34 35876761.92 37506846.92 34268722.32 33960652.05 33486424.34 34831444.77 32663445.61 30638172 31614153.25 31127711.85 31609590.93 33257811.73 34976804.68 34932811.28 33297643.67 30730779.91 33704857.03 31090711.49 30503523.21 31141384.83 31693039.28 31846973.18 36374173.22 38822651.67 37439017.82 36863348.84 76151.80909 55774.5063 62483.1514 54695.69686
N-Acetylnorvaline 5348563.016 6340651.079 18935548.31 11762069.91 5974336.556 6254010.838 38036041.01 35506771.58 18994687.12 12917369.99 5318299.071 5691319.009 30668925.33 31440743.65 11069874.43 16469926.52 14883812.12 17407357.94 9595178.926 4176580.671 13348328.66 12158258.83 12582591.44 13302466.11 12301052.64 12623771.51 10032017.43 10203006.52 33616524.13 33850425.42 19979133.66 16409498.05 18414551.96 18961184.67 287334.3001 300166.7301 283890.642 262572.423
tyr-thr 422536.7898 128039.9566 272108.2304 148087.1533 177147.2626 166408.278 472497.0714 458337.0077 609918.8451 406722.0617 365534.4075 202740.1084 1464561.419 580823.1761 316272.3938 596874.6681 279856.1827 290210.2124 495205.4074 523529.9468 527413.5535 638636.3796 521168.6463 555500.2131 723198.1821 753712.9664 579718.0656 612206.6898 674976.7986 696683.4402 28895079.09 37747296.5 27628427.46 817967.5629 73680.4696 66939.83615 83730.61526 112019.9841
2-Amino-3-methoxybenzoic acid 34429508.97 33486768.77 21203292.44 21416603.44 24857061.39 26608852.82 32039472.22 34490871.44 31874488.27 26548061.55 21101208.18 18426011.16 20577237.79 19849705.02 27205120.99 21732264.92 18731141.66 18794469.34 28736504.51 22185699.16 32874880.18 31676927.95 31426389.32 34892391.95 38403314.94 32079249.48 28864225.33 29105950.86 35242799.16 34916131.28 31912136.16 35745248.1 28675071.49 34310233.87 55247.07508 92674.42117 158236.7331 162900.547
Pyridoxamine 8700279.289 8744386.835 8872229.814 4092703.161 4443806.228 7563937.245 9032785.95 9953933.584 8714344.386 12977377.66 4240110.443 6314474.573 5748748.734 4390241.155 5181099.849 12509111.88 9007154.537 7639986.159 4911382.233 16002541.07 11126576.34 11970895.44 8223860.498 7844603.239 24560553.07 34231401.98 10070869.63 2532806.215 6975436.609 10211281.83 9998136.02 10115636.98 6724773.81 10806042.44 237146.5269 218210.2118 346528.2985 328266.2645
MFCD15144952 25961185.43 25299187.34 25056466.09 23371800.3 19214587.83 15056748.88 25569943.38 17228993.49 10799075.08 31476699.68 14309859.48 20352415.83 4887257.691 12891565.72 11905131.67 15969026.52 23178698.97 26044698.95 14700975.08 15296194.31 15802104.5 17532929.5 20842762.36 23296266.3 17925700.36 18697535.41 13456221.55 10784507.86 27294604.7 28819978.17 22382794.19 19796185.19 25478620.78 20715350.06 974354.8749 1216182.628 2665619.747 405338.4249
N(tau)-Methyl-L-histidine 17131734.53 33353001.96 17946051.45 20492731.86 14249940.14 12807784.73 34826130.84 32257342.84 22283420.09 21415711.27 15694411.64 16741629.68 18690272.08 16721046.93 14117165.21 21679814.87 21630218.43 18245642.31 36342201.76 34929235.68 26019325.03 33682047.71 30662689.98 23877450.06 22828408.34 24052323.77 20879208.37 21101277.07 22603018.04 23629051.27 24984792.94 17283948.15 30621956.92 20576349.51 197514.2532 278324.7874 397261.7958 609038.4465
6-[2-Formyl-5-(hydroxymethyl)-1H-pyrrol-1-yl]norleucine 12018049.14 12963071.83 36372237.27 34363755.12 22622345.47 22223000.47 25542629.54 25617441.15 11701852.98 13617867.52 7612378.225 7298201.373 13396863.58 13704578.89 18344983.76 19748171.4 22368553.81 18604266.16 11547441.69 12142239.12 29722946.54 29367172.68 30631213.63 29034231.78 27627965.68 28117347.11 24033775.79 24886387.61 18817637.21 18899503.11 22918304.31 26993373.4 24814116.9 23685519.87 35093.08476 32398.11371 30979.33972 49824.1475
1-(3-Furyl)-1,4-pentanediol 30219974.87 27609491.12 19890454.86 20501187.48 35339147.96 34200709.11 20570728.07 21818545.09 29442302.93 30103840.22 19370006.12 18101712.62 16029465.9 16959373.08 12167371.94 9126522.068 15126956.24 15083072.45 14278210.22 16698199.05 31907240.24 35286393.81 24359392.64 20697758.53 28019391.44 27907081.53 24323853.25 25049331.77 21394636.77 22801060.04 25217736.13 26503461.51 24689214.96 25820401.56 1419484.839 1670773.735 1856777.7 1841328.412
Seryltyrosine 18511353.94 17618105.16 257071.054 17173517.25 18747957.05 18806766.99 23782746.89 22037911.64 21680542.25 21487486.65 21199710.52 22092553.4 21420122.65 22629145.69 33682634.9 29573744.6 35129793.03 32346890.53 20109116.06 21771244.32 18324287.7 16267279.05 25475971.06 25821781.98 21828231.61 19045443.19 24489552.8 22624866.64 11797142.26 11378502.06 27791255.47 29720711.66 28340500.53 28119978.32 66428.81943 56284.35241 59142.82688 68855.60574
1-(4-Hydroxyphenyl)-1-decene-3,5-dione 225460.8563 248362.1758 173027.0255 51607.8407 3089762.246 3051707.357 12876127.26 13799391.86 193034.8707 128644.2904 7674482.382 8295156.958 75911.74699 107878.0184 124991.7091 135324.0202 66864.37792 63908.09851 70596.25928 120515.9345 14857149.77 15122800.85 35903958.85 35466290.63 29385505.97 29802146.59 21990895.69 20727089.58 17439198.59 18021272 10800804.07 11622514.59 11610250 10763267.39 56960.8978 32840.91629 33000.6958 135159.135
Gly-Phe 21400319.64 21727117.87 15807563.43 16185267.34 18847801.34 19539165.41 18946226.13 19959820.35 31259669.8 33059023.47 24974430.54 24624583.82 24009237.34 22053964.5 25798258.51 24174338.87 29649061.62 27042163.11 23846093.98 23948414.43 22960424.12 23092279.7 35323314.38 33824006.06 20596143.69 21902857.76 20025281.52 20909806.52 29828721.22 29351992.54 26773425.5 30007950.52 29255100.77 26924631.1 34778.4119 278311.7231 267850.3714 34666.90436
Tris(2-chloroethyl) phosphate 235986.5899 232274.1762 224330.2675 262540.6304 2767164.034 2793378.16 318040.8838 275394.0685 356339.6618 367949.9803 254277.1519 261137.1194 516238.6141 454651.756 302770.5589 221337.1471 271269.2438 255527.5418 326467.4329 272873.8011 34647497.35 34208529.21 12925938.25 13455324.8 5165072.902 4982334.084 2692622.639 2744361.171 5655472.848 5419863.074 6366935.154 6787560.841 6440125.4 6464156.172 43432.91245 57791.88864 27050.19153 32595.32036
His-pro 2927069.862 1164279.128 918121.3173 866297.5711 5218723.06 5029181.502 3450773.836 3459496.535 3039423.636 3205258.879 4044893.7 3714584.207 2994725.852 3035067.313 955899.1451 1154676.5 904778.8937 1100216.396 1094598.797 4125153.841 12906656.8 13508219.82 12205994.16 8600270.282 32324325.42 10458955.91 5969764.956 6155347.011 5507959.643 19048878.09 7707693.706 7406100.682 7578764.553 7624197.912 161650.7908 129798.7059 123860.57 100356.3604
Formylkynurenine 8444025.628 9505493.701 5897186.135 6209439.81 6912096.166 7538698.193 6586179.025 6978228.931 8624938.312 8892697.342 9666129.863 10738598.69 9030741.597 9542136.09 7300370.79 7124463.792 9628649.065 9588171.683 7989661.593 9239006.912 14956858.82 15816902.2 34379220.47 31244882.92 5381226.855 5872392.498 7847324.71 8274577.814 4736351.014 5249674.845 13955019.96 15145199.92 15488201.27 13874991.08 443000.5205 582076.5314 611416.2315 61389.18385
N-Acetyl-L-carnosine 3338997.276 3304791.13 10539796.85 9477939.15 4630296.326 4492094.093 9431951.132 11288275.62 9298697.682 8921643.664 4925355.159 4551975.148 6136293.975 6392452.22 7057046.713 6618651.652 11004572.79 9148132.415 5433484.458 7132893.956 33605108.6 33862200.35 13610116.39 15867704.58 15327107.38 16663224.79 15873708.62 15429529.14 19469857.11 19192104.19 12298824.45 13876461.61 12818455.34 12590608.14 38495.95711 30147.31434 29651.58974 32897.12426
Vorinostat 682866.0637 298310.3357 154341.7366 176775.0441 606015.3649 555949.9886 18810127.66 18877192.88 23922672.52 24668692.13 331417.3831 392122.0775 1101103.579 393444.3857 1205142.779 327834.2 830134.9238 257248.3301 33470230.35 32348431.3 22599320.87 21665063.32 25329159.25 25812014.59 19498736.07 20095612.14 22201154.53 22004072.97 24345893.64 24589623.71 225420.5149 992702.6192 29991609.36 29991609.36 25875.57025 63876.74674 22112.03025 94236.06051
fosfocreatinine 28443694.98 30099682.32 23476198.27 16811619.52 18409508.85 23917252.55 27178501.83 25731995.63 25057090.38 22629841.41 16596289.1 17965850.86 22989447.39 23338347.03 21245231.26 18481855.36 24575219.91 23213531.03 17288778.24 19808282.24 23660381.77 22706980.95 26912459.48 19499671.2 17037548.06 22720913.18 25150625.83 21697429.47 20496916.36 20584546.4 22693509.69 18446371.28 18581331.3 23155672.42 119534.9754 133837.1047 273792.9223 944752.4361
7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid 2056145.971 2276543.166 6088547.626 6013670.546 6152031.595 6063512.987 1380217.072 1125384.481 2433974.765 2453602.76 21524510.75 20583932.4 3212490.889 2840953.208 760368.4498 631910.5527 2576610.978 2551388.28 8428236.245 8305339.562 27918870.99 28572748.15 22216859.17 23071321.81 28477605.37 27805142.59 38429270.84 37119736.91 36058666.63 38102695.76 17207988.62 12321288.17 15897246.5 16816379.01 67591.69946 44273.04034 48252.71774 70593.22167
thr-tyr 22085704.93 23152928.23 9342014.06 8100876.23 8224136.744 8070270.958 9803618.405 23612859.94 13362237.64 32657534.03 11421961.37 10813087.55 9975590.41 9055141.173 10079590.36 7085980.093 28272027.89 30474331.84 10147612.67 12441364.27 15952307.1 13445093.28 25493183.09 23591208.73 13195346.99 18284630.4 32821786.81 16025191.66 31646214.52 11493045.92 11867515.88 18962963 17145210.76 12325950.79 31460.28552 27674.25955 28860.5199 29209.60447
(2E)-2-Octenal 6088013.538 5397247.473 9406881.569 11803953.38 3972628.949 3515563.237 29502840.96 25628961.87 6220742.59 6000438.704 2580794.825 3904613.839 4818049.079 4434701.508 5604088.929 4671580.525 7871965.71 5554992.846 3585498.895 3469094.53 22754156.88 27144750.92 15829992.37 15405766.96 18868025.6 22146559.78 9961882.319 12414637.24 33200080.04 29873518.79 10478533.09 14547731.34 12833723.68 10923399.42 2173549.555 2851258.46 4740381.847 3868364.381
NP-013176 29385489.1 30189485.15 251886.2422 231609.5481 32409892.55 31949299.93 197814.8208 378582.0588 358271.294 316428.6968 576330.4754 553402.7043 1089288.951 1077925.386 325720.2998 365587.9178 291587.1156 255808.283 329484.4801 322262.9737 311465.9535 294941.9488 229950.3179 272627.5923 255585.6921 250925.3846 237294.9077 224438.7952 262752.3861 272187.4713 3125060.448 3312241.449 3339856.976 3123374.737 18348.84889 29605.21728 27606.67343 16359.00868
Indole-3-acetaldehyde 29089991.56 28929687.9 25919704.61 28159702.78 27563127.93 28556121.38 24813868.25 25494616.4 31713916.9 29559719.15 27782543.11 26792605.99 28103095.99 26885493.59 26154045.09 24296785.02 25195936.97 25554274.53 26889750.42 25318969.68 28347230.69 28095757.32 26233906.5 25327560.28 25637879.8 25012575.01 23545752.74 24361046.42 23275223.54 22609474.16 29125670.7 31262595.16 30691292.33 29309393.24 29969.60042 28326.7645 27389.2796 28990.18857
MFCD02728197 14345915.6 15216731.44 12727774.47 13080488.95 13227662.31 11626878.11 16930818.92 15640125.04 18160390.6 24482007.58 22394937.25 19922210.89 20289050.91 19502961.84 30153464.13 27409376.56 27841134.76 10263334.13 30812446.43 30821147.73 16016478.97 8432202.97 22977202.32 22007410.64 17659714.21 18055504.94 20190351.16 12899223.12 15861938.85 15212915.94 21942756.56 24912196.86 10728445.66 27896545.16 52164.82467 57512.01641 95084.19552 100458.7605
zindotrine 17569151.09 18150943.17 14796540.6 15068035.82 15103800.36 13158879.14 17191159.2 15129173.67 14923204.38 15611805.31 27410194.36 24176184.75 23992675.77 22863350.84 27695053.68 29054406.08 31545961.33 10507882.28 26412413.37 25970197.12 17040425.8 8471829.648 22344140.93 21251916.12 16058765.67 15937145.46 17647461.16 11172672.21 13314549.94 12635182.27 18323302.06 23457573.14 9876929.564 22673067.63 55399.74583 52482.53751 93441.13727 65467.53596
(5-Benzyl-3,6-dioxo-2-piperazinyl)acetic acid 14710918.66 11831604.04 16047932.36 14514981.78 14876287.74 14967102.53 16003428.68 16711899.65 21985626.56 24485000.76 22092907.39 21655746 19285842.81 19520661.94 31244147.13 28202102.41 25970462.8 25997539.94 21223542.52 11505054.6 15323427.64 15022630.1 19904518.54 20750147.89 18837454.5 19092610.96 22369294.13 22321461.02 22250307.16 24166398.92 22795362 18608340.75 17197418.34 23200232.04 75550.61775 69330.32705 81170.07844 67838.68183
Methyl (4E)-4,7-octadienoate 4445103.167 3796203.301 9414290.503 9599618.624 2918721.506 2795532.468 26748206.49 25245602.02 3725650.859 3727631.7 1695077.517 1752613.106 3608790.316 3236025.635 2617364.523 2850907.234 5035690.464 5456796.008 2132657.768 2015081.088 25030350.74 25172054.78 16169217.99 15823641.47 19462593.13 20078145.38 8257651.721 8167984.932 30870683.36 28798137.9 10953631.62 10573265.09 11015134.51 10805374.72 1370163.262 1288721.248 1238396.759 1268809.916
2-[(3R,4S)-1-Benzoyl-3-ethyl-4-piperidinyl]-N-(4-fluorobenzyl)acetamide 26635892.01 27053568.21 274440.5167 269433.5738 32204722.19 32621499.79 197634.6491 196849.9874 219716.2354 203414.1232 317118.9303 332962.9906 484143.6868 415492.1221 388071.7576 340662.0958 313031.116 287792.5295 316249.5911 308530.0882 339108.5981 322465.101 288791.6245 288205.453 262131.0018 268656.9274 263362.7142 256109.8912 280929.6003 273378.6313 2492030.417 2813637.414 2683184.915 2558170.006 30749.48376 19331.62337 16186.416 20728.23086
2-amino-6-hydroxymethyl-7,7-dimethyl-7,8-dihydropteridin-4-one 16654205.61 18325330.46 14641821.14 17809664.58 15272909.97 14577341.25 18212302.24 16848338.27 29775613.7 33095277.38 9788143.696 10199425.43 18267145.07 16914706.53 14418055.47 12724742.31 13268784.24 13565888.15 19739008.54 19279685.58 28052094.37 26971219.51 24800122.6 25621414.09 30608855.78 24853233.45 18964307.89 18793472.78 23082022.99 30587849.8 15061888.69 15489280.51 15275525.68 15106070.08 66674.77848 60927.91885 62324.30081 71948.36049
Cyclohexanecarboxylic acid 5103807.105 4481905.888 11779303.36 11998037.64 1163786.865 1286392.834 17620750.24 15065061.96 4843233.292 2967905.002 2672178.789 2461827.728 13454987.64 12358569.06 5090820.749 5144405.609 14373842.06 12057398.1 7385172.592 7353139.634 26294932.1 26150916.98 18084232.52 18464427.9 25555563.28 24859444.52 7822904.389 8782397.245 28065214.52 29487841.12 12930693.93 16403085.8 14214625.45 13732890.84 794854.5613 778428.4063 713682.3605 816434.827
Suberic acid 5612021.066 5302870.642 13087751.39 12973506.17 2016005.936 2211910.132 16723202.85 15543138.19 4742277.696 3587356.912 2682337.182 3153008.971 12661398.96 13077353.19 2521130.569 2051053.752 10443650.24 9879494.742 8495702.125 7881488.07 25471953.84 23919845.47 15509816.61 18384279.03 24117066.22 24028883.86 7622918.374 8144734.829 28291957.61 28925012.19 14406486.95 12815789.52 14412266.71 13849631.85 749512.9893 440118.6419 740005.7108 757553.759
N-Desmethyltramadol 15107054.55 18063660.27 11439640.36 13289465.86 15754536.59 15639964.68 17775437.36 15709389.67 17789498.02 8399297.156 9596232.706 9795359.871 15105186.53 7885136.348 7570171.785 6988434.151 6749268.419 7104201.491 10089094.69 10240500.09 7257051.108 14092129.53 14314054.83 16347787.55 22273852.99 21627588.6 21296981.27 22680450.06 34385300.52 21304777.66 10750130.74 19737153.34 13815404.98 11803535.35 2937542.913 3684843.405 3738966.587 3615373.841
(6R)-9-(beta-D-Ribofuranosyl)-6,9-dihydro-1H-purin-6-ol 22305218.05 14040998.46 15217783.4 16568825.01 20876411.47 18977403.26 15976925.46 16846727.31 25738339.05 13939100.66 13166444.51 15170901.77 20190049.42 19859985.11 19126962.79 18689907.85 16409810.29 18023915.69 5844431.091 7062014.646 21261804.05 18714015.5 16289056.43 16355902.21 25265902.91 27329581.28 12581873.86 15111016.05 12358286.27 11367666.15 19926720.61 28160670.65 20686317.35 21966103.53 105661.0621 89511.14801 95934.68148 114795.7196
3-(5-Hydroxy-1H-imidazol-4-yl)propanoic acid 19988929.39 18078651.42 21800395.75 12776015.94 21855643.47 19672465.62 23005556.76 22018345.14 20520002.96 18458601.97 10693885.94 8554063.909 18498439.05 20007721.78 13417733.68 10632626.28 13632776.02 11990873.89 14306764.91 12809696.94 29075803.5 22807588.69 25896926.39 23970058.63 18972081.32 20455225.27 17996582.49 20242460.24 20299558.63 19808547.09 11310019.64 8446336.982 7632174.22 12368486.04 1937822.632 1594949.756 702488.0283 2427578.254
Cortisone 21461897.44 20839780.81 5578009.972 5533660.603 17077348.87 17082606.99 3294553.169 3156147.936 30679754.64 33306548.21 14074584.81 13759916.69 20351209.02 20795565.53 11491201.85 10818239.87 4192972.422 4715925.69 18561468.06 19094685.34 2818651.474 2528142.063 4334259.303 4626064.705 4339027.473 4328948.984 2185390.217 2228634.723 2796720.779 2751948.547 12809278.66 14041859.63 12942195.28 13104877.51 25635.26246 18785.97892 22104.57439 57912.7892
dacisteine 11719374.36 10387426.72 2788340.803 2876590.969 6634143.597 6418148.828 7191323.412 7332952.131 2957091.394 4257849.938 6016799.675 6254316.771 3384094.196 4448719.87 8038052.2 8002028.315 5230233.528 4179693.295 5714009.088 5489496.312 12979364.68 11665195.4 7674774.059 6668838.78 7435648.822 7856223.065 4874747.099 4780317.066 29010698.67 28524955.13 10978039.94 11202622.2 10589345.55 11183683.91 57968.45547 46895.81718 49428.85736 49896.81261
DL-Alanine 18214603.71 18127821.19 17891547.03 15375110.88 17343770.09 15301120.7 19515345.99 16863993.58 21659505.56 20575451.92 10259357.92 9912252.035 14235842.98 11356521.39 13020134.17 11769966.75 10147827.91 13839533.96 13135629.15 13462265.58 19682532.94 18294936.07 18311711.71 19746516.85 17208295.02 16755757 17284563.1 18916330.39 22379654.39 22156421.21 16175743.47 15084016.52 16095256.11 15701783.75 1869157.287 388365.4456 1133995.433 244104.6754
L-Cystine 20125383.31 22179975.52 4343816.828 7866951.681 11993484.54 6910955.528 10550378.59 10839410.83 9554245.811 4684122.752 22198441.35 17797865.21 23093265.36 4141944.13 22566237.35 27886868.06 5660404.432 12969276.67 12347677.7 17257392.32 13303413.03 19929985.26 9830557.771 25717491.3 14541775.04 11015390.93 12065415.9 14868177.91 19832492.27 13518562.76 15568907.11 7865979.973 11787427.02 14917447.94 136274.6835 109030.1249 109862.5835 131490.6553
2-Propionyl-1,4,5,6-tetrahydropyridine 12326911.63 12049632.79 15681494.76 16177650.68 13767170.93 13514372.19 16226717.03 15370584.52 26779704.13 26620603.8 13068122.02 11884949.07 16873703.54 15655512.46 13462349.89 11887680.96 16388656.47 14198378.23 9201433.767 9336389.939 13777590.76 13729619.1 16281170.39 14890914.2 13073436.59 13846582.14 13831792.32 14852917.17 10837409.98 10905811.18 20578070.46 21277665.78 21834435.2 20456083.77 9782706.953 9975439.841 9044267.76 8206091.512
N~6~-(5-Oxo-D-isoleucyl)-L-lysine 6292071.214 6174622.678 6523921.226 6599314.85 6046674.582 6374316.241 6789091.117 21891113.86 7662534.199 8405048.901 14632908.66 14607662.5 14194625.13 14155424.45 25689073.64 21305717.13 15230319.84 21331577.65 18612565.76 8277218.63 5724118.68 11715546.14 8560806.805 9042253.281 7088868.801 7562459.488 6294086.222 2925721.795 11123802.21 12136956.05 11516041.76 11509268.75 10653106.54 12104837.81 17908.34666 21384.19188 26984.2466 40989.50973
cis-acetylacrylic acid 14087149.7 15982171.5 13950774.62 13575481.71 13627144.24 8739859.083 21781788.7 13329040.48 7278491.62 7774568.53 7004922.28 10002482.34 1590680.695 5916875.189 7738450.148 9560983.349 16982459.2 21505089.94 5120528.126 16533558.87 13469025.74 14252335.69 18330841.71 18846528.91 18792553.99 21207762.43 15348514.4 11747742.04 34565762.92 37307655.61 9045544.769 16502598.06 9583295.077 10199095.68 343223.0346 2085540.974 3003496.722 1432563.182
Thymine 20519421.68 20149820.42 14632009.77 14640486.44 18668078.06 19199244.8 23152308 26557632.1 17779476.02 16701762.05 17122673.46 17024744.04 27540195.29 27515528.74 10108027.4 9097408.118 15221470.83 14225726.1 13166442.1 13211513.51 7943318.311 11270651.29 11745202.16 10937528.36 8609938.755 6825521.775 8561663.34 8640274.552 9221658.077 7608185.987 18204900.84 18750788.92 17771835.95 18532158.4 94793.75279 550363.577 609654.6032 613333.6134
3-Hydroxy-2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one 5352338.979 5464418.228 8967876.631 8659860.766 5867859.04 5455735.362 8219528.485 7779883.105 8649600.044 7799519.486 19190075.2 17981065.34 19048578.93 19101046.15 19643051.84 18424325.83 27779158.79 26422618.55 26787238.33 25070380.38 9794785.499 10465420.22 10415382.99 9203797.609 8260275.955 8099632.027 8420320.532 7999812.677 5445011.188 5537878.272 20607655 20601017.37 21442787.9 20332918.76 24026.03037 122845.103 138027.2412 140957.4019
Acetyl adenylate 19656631.73 15601626.53 25054663.83 17118003.38 24190450.65 22174917.15 17038705.64 13636595.86 24091014.92 16985098.56 16944787.89 20696891.43 19410532.79 17399628.9 16458141.01 13437630.99 11051881.54 13207565.3 23892608.72 25363770.63 24091987.64 18043577.62 25741729.41 18948135.12 17024841.89 18096699.47 16231717.67 14557335.49 10425397.8 11457048.33 24034070.23 19999278.87 21659131.03 23140070.41 105448.8435 157144.1561 56816.44361 134036.0981
N-Acetylhistamine 19374116.12 18954553.01 8712157.927 7423001.558 15953244.49 15482998.99 7774913.089 10545697.68 13039280.9 14766720.13 9290222.606 8980314.825 8466685.99 8243199.006 5438229.523 6348285.222 7757138.648 5883504.686 6765237.353 7872339.947 14621722.84 13736304.61 19767573.3 22297211.39 11421635.46 19358657.17 17723707.97 17840150.87 19368296.02 21117481.67 18278482.57 11641090.29 13447843.44 15860320.04 1070992.111 635371.6155 459535.2347 368191.5937
US4550000 21229194.94 22297700.04 22422399.08 22845997.82 22523564.06 22234121.53 22472451.67 21629145.18 19583097.49 20595667.96 21621147.62 22232670.29 25428969.46 24962849.59 22109427.93 20962870.22 24182104.27 22090101.26 22276431.03 21720847.32 19649768.54 19299684.33 20072092.7 20212525.01 22384267.92 21288195.88 19671185.68 22947851.09 16675336.24 16664957.86 24965196.72 25543790.48 24486552.34 25308716.22 1409884.174 1140350.651 1191519.753 994449.546
Butobarbital 7112965.894 6643114.465 13341003.15 14483355.59 12906062.4 13197482.2 14266121.74 14778881.93 92137.39285 51905.07469 31293842.89 31275271.94 31827096.09 31428727.18 13647594.95 13067339.13 19330734.26 18346778.34 17152198.72 18059074.79 27441543.57 27170401.62 15387769.65 15690087.25 19315767.3 19070438.36 15711148.22 15941789.8 14295169.51 14402461.23 19008882.77 16505111.75 18275160.26 18192379.44 32104.57349 21258.74134 53083.74733 33947.5727
(4R)-5-Hydroxy-L-leucine 418919.4792 3016240.552 347989.6357 1670351.914 943810.3177 3426901.273 2474318.567 1244028.244 1673436.149 1282991.585 964250.1405 1449964.456 9272468.09 1358157.94 2105393.706 4038197.054 4289341.661 5072373.556 1946888.256 3528345.89 27147951.42 23706020.33 21868071.48 10697296.65 12961569.97 10795992.81 12185307.86 12485031.18 5823467.604 10374349.68 11911991.6 6853396.733 11545315.78 10231250.72 413713.0175 409822.7924 337905.939 371634.9068
Gly-Tyr 10060130.91 10767744.19 10462195.51 2089938.114 7915740.826 9906505.312 6837370.115 5649588.54 2213409.491 2531394.258 15174572.19 7874467.66 15241323.39 16764676.77 16018757.3 20309835.42 19627012.21 14282738.37 7724258.353 3051639.002 8371920.763 7915218.979 10348206.51 9498445.224 7005841.152 4076977.132 3568970.804 4015090.096 2504557.295 2012803.564 17244866.04 15799344.49 18151980.56 16353299.22 62052.02602 63265.22455 89578.78686 165870.8585
asn-phe 10714187.89 7821272.527 11811133.03 10587045.13 10588897.49 10647444.49 13128100.83 13279218.33 17738062.95 20159787.83 18292573.15 17833321.45 15671727.35 15854346.98 27299388.9 24566401.47 22495144.03 22651138.46 17844566.92 8024432.643 11462016.63 11421830.34 17513569.9 17074254.25 15578695.71 15371496.14 18873151.66 18540843.37 18966735.28 20632036.96 18541824.99 14309213.3 13061780.06 18687392.52 39672.92404 47648.62673 32980.48917 31952.81019
1722018 20592309.41 20311935.67 25647353.48 10261615.16 23911009.03 23145184.11 19083296.09 6961344.63 10981947.13 13188672.21 9964117.521 9330771.589 6772756.055 16691357.62 7423487.003 7498076.346 2815310.1 6534343.842 11334352.04 11671320.51 14025635.14 15388367.51 19890951.23 19571274.7 19516419.23 24598374.54 2385568.222 1509491.277 5837401.694 6750288.596 5277967.454 7038219.537 5418388.279 5781053.191 39990.90089 164680.7474 38608.90457 46528.52789
Alizapride 14636919.61 14755744.03 12965440.95 13380411.63 14938628.67 16107046.01 13483770.74 15162491.98 26914301.08 27122172.47 24799057.8 24005254.2 13897970.75 15959115.32 14661984.93 14436683.18 12862531.96 12411647.52 18101585.12 18887548.03 11865169.29 11409095.69 11249244.81 11388199.98 8356735.398 8508384.989 9932715.479 10314713.12 6408537.353 6475198.76 18766031.58 19053972.65 18334944.55 19020085.39 29603.24973 29424.94595 30707.69677 35049.47684
Luciduline 15184671.72 14515317.17 19875819.89 18959702.67 25499834.28 24456379.27 14214613.47 13834752.8 11532545.43 11139891.85 3741578.485 3884920.64 12244008.3 12146621.08 6309270.366 5264619.217 17031019.22 16288779.57 5713115.369 5869449.911 17153773.35 16961979.88 15844257.34 15351938.37 17572250.59 17340709.33 24572100.2 23851182.11 24129093.14 24281629.13 14631442.69 15439747.32 14855938.7 14799199.17 116453.2799 97767.19633 113796.2866 112552.7574
Benzaldehyde 22925777.64 22372853.63 20337313.13 20093597.39 19486249.67 21073881.8 20196793.73 19417149.51 22615076.82 19266746.96 21729924.17 23263876.14 18836893.31 19610026.41 16831586.33 18923801.32 20419366.42 19941142.33 11006012.02 17564359.73 20033467.56 20365868.36 25293393.28 24827550.1 19119480.5 19716017.02 20159694.91 21703414.71 15087410.71 16798946.52 24113212.89 25488953.62 23439951.56 24796734.87 74233.48046 229064.3493 264362.345 240876.6401
2-oxohex-4-enoic acid 7745304.547 7085901.742 17819034.85 12879664.26 10834227.42 10026237.61 12085514.66 13587380.8 6087729.91 5895190.491 6261801.776 6251683.642 12791884.37 12252140.35 3292639.506 8042794.313 10406495.35 10113221.2 7761123.452 2575797.518 24045478.53 22494657.75 15226335.58 15701699.44 11459310.97 16494258.55 23032794.7 21214769.59 10608445.67 16007621.86 22328370.59 20301082.4 22284035.37 21790056.27 93079.59994 1245584.367 842492.0159 1058650.872
N-acetyl-LL-2,6-diaminopimelic acid 5024221.654 4189156.934 26011387.33 23204459.3 6388213.262 5416240.795 10872262.38 19502087.2 6638131.854 7797192.845 4312346.362 5063088.987 3423476.88 3863986.937 6319658.192 6523203.656 11899106.22 5210540.776 18562865.43 19108360.97 15581679.57 10441426.79 5230092.26 5377402.286 21721649 22426917.11 5793134.56 6186861.812 7617819.366 7910553.229 5986191.345 14039106.49 6362698.92 8506679.787 32297.84717 24034.85454 34788.5675 26196.84825
Carteolol 5371470.333 6338351.272 4157014.015 3852848.933 7324078.519 6168062.249 370530.8847 1915341.435 189089.4045 250879.8564 14406247.58 12867962.76 13573796.62 11845268.34 25997501.17 25270924.01 21188024.31 15480020.91 12219442.9 13449425.67 6878186.575 4448272.109 1631130.185 826305.4612 521550.7014 537381.959 529586.0839 517724.5158 576896.6826 576137.4344 9572963.049 13127000.37 10142277.68 10529406.36 176175.6035 205234.758 233340.9267 228911.1129
VLH 81953.5278 88432.61259 10762307.19 9944810.016 7928682.822 7725112.988 156291.0632 217060.1111 162357.8957 198718.1282 21122953.96 19869096.68 26033672.98 25249475.04 23227761.53 20379406.01 23397687.95 22157136.11 282199.8228 19794895.29 276186.141 135636.3486 532538.2815 540985.1901 168562.3555 185490.3286 251445.1387 207895.3553 177062.9412 172884.8617 13686960.91 13686960.91 221256.5282 132707.7598 214702.7731 249816.9761 198790.0195 267486.1603
Ala-Tyr 1271148.96 760302.4808 763290.7392 776190.5297 650322.7206 654317.3082 18389158.46 14397287.28 21911291.73 22716514.26 750325.7995 950027.9389 762891.4453 719086.381 720372.5744 570319.5967 903854.1199 753346.9415 24106501 24848343.76 14340124.17 15140373.45 21578366.92 19103787.31 14455115.86 13829899.35 17325119.56 17388789.71 20181896.26 21716676.79 907992.2116 21773147.19 23571167.93 21883423.79 44266.12719 47648.86099 32120.33623 29558.00095
Sulcatol 22894807.84 22974297.44 665378.9078 757658.4845 25775803.42 25267902.67 758888.3127 880821.6395 748602.6204 965103.6683 820302.2331 763850.0182 1011942.027 803919.1334 781738.1504 668324.9237 799108.7032 861547.1873 823699.974 769583.9284 758162.2798 602273.8831 681385.7934 772389.0831 574345.093 700944.4683 728277.703 690994.8502 576135.0431 611232.2546 4040704.624 4179576.052 4065939.818 4078973.464 459209.1484 498205.8359 563196.3756 536644.1412
N-Aceyl-L-tyrosine 21509991.79 21103695.79 21303902.14 18104070.96 18017050.72 20954927.07 21248418.77 20392060.39 20655655.41 19338694.56 19806122.01 18610440.85 16485699.83 18370353.37 16536658.52 18342855.83 17124764.58 17772895.96 15146796.86 16102327.27 21243682.71 20238904.51 24265578.95 24999429.54 17674822.16 20265379.1 13271627.27 16558703.3 15147944.25 17136894.23 22057470.53 23313936.32 21640258.44 22593212.87 54045.73469 58799.80989 56834.05918 68472.26601
1774244 3297762.889 3624706.103 3889193.435 4699662.145 5362398.051 5963529.528 4967821.907 5325965.679 5670184.061 5504806.898 3777895.063 4629332.407 8837646.333 8457143.52 3011352.877 2985428.891 3439856.356 4207685.493 360818.3808 1442247.874 24816379.56 25474085.08 12611389.66 10642502.22 1246083.498 341715.3637 1659658.301 1392293.468 9065639.065 10041336.94 6868789.841 10483115.63 6620249.291 7852050.491 139889.3908 70839.22826 81475.03667 175603.2863
pro-thr 1887761.073 1599504.835 673679.1254 708840.2351 1772030.549 1446632.818 4624352.834 5467128.322 1974665.77 2444471.375 1276743.712 1727691.754 6223709.089 6360848.683 3609835.496 3809770.505 3106811.413 4609602.268 1774469.93 2009174.68 25137874.97 24048897.74 23013733.6 24561106.49 11433427.72 9597132.631 12422035.15 11509622.79 14153831.48 12396883.15 9446292.642 9570874.105 10442430.06 9046275.481 56398.26357 34258.41118 112200.1455 137148.7874
Cyclic ADP-ribose 3525352.141 5244041.127 43471219.95 41084497.6 10520468.33 8728944.151 3506727.44 6812134.372 8136970.792 9346687.303 7709805.006 7806572.518 9036803.341 12277633.93 5453627.744 7365990.995 7950070.012 7865768.045 1875172.549 2063228.518 3956814.077 9200985.889 6240335.145 5785886.607 2953447.045 2911967.319 2579593.945 7023231.584 4198049.648 6423233.068 4928914.812 3363929.753 2611605.31 2611605.31 148983.4452 62316.56635 44189.10549 39290.73029
Harmalane 8685077.112 8736694.761 7919763.245 7836087.203 8894982.502 9073234.972 7661730.085 6935177.412 6553406.716 6408794.893 7507612.445 7374040.265 6714163.647 7473817.785 7924834.213 7199084.113 7881351.659 7144863.717 7384060.485 7861207.979 8664442.769 8814475.503 8976478.859 8211517.795 9257015.671 8574107.683 7619450.382 7819587.832 3685232.345 4110926.024 21963748.29 22184053.26 20482894.65 22654992.59 31611.69875 53515.16233 25895.1549 106631.7702
Homocarnosine 4302317.77 4289265.714 24224916.49 23392408.11 2296658.906 2477661.643 2658613.057 3959682.148 4758169.078 5742337.332 4291346.007 4424455.143 5385595.085 6223957.125 4285201.017 5365226.123 1838632.739 2277045.749 3357407.722 4207326.087 10710003.34 12106708.3 7009646.866 8709077.187 5071517.2 5584621.84 5633413.671 6820861.414 9615613.148 10704672.08 7482385.277 6876978.657 6896196.302 7503531.251 64795.71706 51152.93613 59203.73035 69989.41777
1-Isopropenyl-3-isopropylbenzene 19335087.59 18404653.19 20349996.05 19752186.78 17845005.22 14996989.17 17907795.77 15924990.53 16712872.17 12676036.74 13241617.69 15057875.44 15867292.57 14208793.17 13059679.99 12072555.09 14643883.94 13351449.72 12836937.74 13940552.17 24036783.59 19718867.71 16304783.25 15653762.05 22912478.73 20918928.76 18328123.96 16083383.87 5533807.438 13193457.72 1801818.872 1697411.636 1808506.67 1771502.835 49010.4774 152084.606 261009.2668 384513.4788
3-Indoleacetamide 14613450.73 14313752.7 19327441.72 22266934.89 12995151.36 13281684.66 16677018.86 17405438.06 23262164.92 22952912.56 19733716.66 20837211.01 22412457.1 21141236.52 15941964.81 14882456.48 22363715.1 21905694.42 22483654.52 21331093.95 22083709.86 23941617.21 19818887.59 17867053.69 15135882.43 13798849.41 16979311.15 16360314.03 10011298.27 8972601.107 15408037.23 15556118.41 14596705.18 15739361.11 22296.42895 18064.96433 19071.34329 20474.40666
Gly-l-pro 16727678.28 14007652.75 15653402.8 15811830.14 17205327.06 17616848.67 16348216.63 13010334.48 13063412.36 16756957.01 14191969.98 19137403.25 14064218.16 16740600.01 17349685.28 24767326.82 22978655.89 20670758.87 12200069.33 14963816.67 16950585.66 10682231.29 4549589.773 21347581.1 12766514.26 17383640.76 10450756.28 14070559.77 8645054.703 9114359.83 15082765.13 16351599.19 13880302.9 15844271.65 261659.25 417458.1174 250183.6248 233054.5529
ile-tyr 95492.17273 178675.6782 81143.00691 175289.7794 172197.7987 355006.1461 13263615.94 13490409.67 15617313.35 16078694.37 220956.7173 256990.9887 291826.2819 478358.366 695543.9146 274400.2221 471307.8725 763653.7139 2065815.81 23369400.35 12216834.44 12293617.9 13741861.84 13415209.4 11187654.11 11506684.24 15101770.45 14756432.92 15411667.42 14803890.99 316286.7005 337757.3248 21834102.67 21834102.67 17383.53865 30341.97363 34526.37668 41126.83535
Biacetyl 7736217.375 6139520.588 9663665.827 12600874.89 6466021.056 7261676.882 21858969.84 18511462.73 16932948.95 20267531.63 7341696.878 5581943.631 19440540.92 22479187 6857797.173 7999769.328 6487488.718 12570749.21 14951981.45 14628269.71 23058177.52 23055280.93 19964371.36 23715378.04 22050499.29 18570833.3 14606035.43 17535379.25 17512942.17 23148069.56 20251048.18 23069108.74 21250051.95 20791820.61 394082.1737 531697.966 542035.7497 73092.44946
5-Oxonorleucine 8543201.455 10020861.75 13139026.8 10898996.21 13259753.42 16314880.37 8753841.7 9815968.453 15870192.46 13329900.74 5335262.637 12521451.47 12937906.46 5348398.231 7951961.831 7181274.851 4224675.751 6205496.138 15599527.06 7532275.782 19198193.52 21686019.64 13704096.27 10153053.18 11071385.12 12746590.67 7933516.245 6736865.947 14746333.07 25160197.89 14160224.77 15397653.92 11462822.47 15592927.34 4596111.876 1712615.912 3981258.841 4562586.125
2-Isobutyl-3-methylpyrazine 123657.3183 614947.7898 2227187.343 125442.2473 1005816.435 954852.796 795610.3592 855981.7962 725854.3121 1113976.529 145032.6449 153743.0562 425932.666 522758.8419 1234983.96 1233445.859 900695.0586 871332.485 129189.953 218970.0957 5239563.487 5110489.079 8884299.668 8815875.261 8968887.328 8122098.022 15236321.2 14471290.04 23315381.75 22601112.04 193189.8685 4509085.013 5001534.338 4512415.431 46984.81503 29731.01098 30028.00854 66286.22892
lentiginosine 3108505.605 2751576.548 1219108.442 1324384.208 5375974.098 5263110.07 1791015.624 2105294.2 1939744.904 1941050.312 3483958.024 3276890.325 3012049.41 2874981.721 2340277.668 2120308.903 3060148.55 2581362.561 2593089.323 3084029.591 20685977.76 21673651.42 12613205.98 12183436.61 17588949.91 19422524.04 22713827.79 21765008.19 17656578.56 18227017.78 9251328.461 10074647.84 10201303.03 9255606.321 157105.11 164792.6711 146584.7032 124398.111
N8-Acetylspermidine 9699434.587 10614899.53 10298223.29 11412874 923317.4865 10957983.6 13963113.43 13562694.59 10009838.67 10166365.01 14158345.42 13114309.84 13455085.64 1556391.646 11627266.14 10447214.78 12231366.04 11994929.64 9449254.472 6635377.3 13652019.89 14739489.43 14954098.02 13973103.35 22802871.6 22450596.9 10081766.17 9899690.07 17392204.91 17400247.14 12644849.41 14863797.83 12015644.77 13604737.55 41143.61462 34454.83391 31236.92743 33683.92978
Benzil 15068875.69 15858929.28 12001073.64 12515479 11634974.22 11706533.57 8806079.515 8624585.815 10075871.96 9713091.94 17151418.08 17245059.58 15289423.09 13557072.92 14236613.59 11691561.29 10379055.85 10688765.75 11636980.18 12696630.85 8925570.517 8802869.574 7386485.324 7772865.079 12468983.8 9888792.48 8907890.131 8563530.572 8003486.688 8470560.678 16212248.4 14961578.29 14176745.34 17300575.54 102266.4133 77946.34937 86136.34051 148480.871
Mosapride 5259072.232 6432848.955 5451420.205 5445003.771 5920386.21 6137619.724 4885686.278 4800846.732 3611416.137 3272937.978 4699207.294 4531195.67 4812064.676 4883391.102 6482386.758 5495346.19 5461741.367 5505569.399 4858956.775 4720227.455 5619033.787 5233886.115 5790797.455 5891408.584 5991426.793 5961125.138 5706460.333 4984454.194 1509142.352 1464609.084 19625924.14 21528490.73 18663279.25 20580186.27 36000.10401 22220.83338 20528.47623 22485.0103
Phenethylamine 6942083.605 6209681.034 9861409.97 10513006.5 7966938.574 8144496.924 10851750.17 9904449.226 21570244.51 21064312.47 7969814.538 6978523.936 11647554.78 10062130.08 8245645.611 7222774.611 10968480.75 9382717.025 4110015.608 4307983.866 8178718.854 8225858.644 11388654.39 10079215.09 8031524.941 8629914.984 9196803.144 9942118.251 5239169.766 5064490.333 15825592.28 16745694.91 16760771.13 15885733.99 91765.60178 33838.73858 31291.60642 28799.47717
N-(2-Methylbutyl)-N'-(6-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazino}pyridin-3-yl)thiourea 17011041.26 18084230.28 3307399.936 3418519.37 17734095.41 18786865.77 4612716.247 4806125.925 4450604.715 4351400.885 5613809.55 5602869.088 6667869.106 5867030.095 5019207.879 4610855.965 3856650.204 3973018.287 4919850.725 4538210.278 22824890.01 21711587.67 12268653.48 12022532.14 20967794.43 18995409.88 9475313.54 8402799.411 7872621.074 8035402.462 11610563.64 12528648.16 12847072.4 11469309.02 21603.26855 20514.20004 21056.03747 20658.32967
shrimp shell 17011810.51 18760905.67 16303881.68 14514002.18 16055338.25 17460312.92 10627902.73 9729270.883 9853175.01 12468138.01 9526401.091 9518231.564 15656146.77 14912920.02 9486786.43 11045344.73 11793953.64 11586127.02 7471224.678 9421164.632 9561651.586 10746663.2 11277488.22 10698184.15 10968605.98 10680746.61 10029629.06 9182904.844 11534983.26 12828818.62 8456229.582 8483734.7 7417184.202 8991977.119 194166.8853 304675.7968 331009.7587 422906.4517
Ecgonine methyl ester 805272.5724 1050399.203 1267137.066 1307480.108 985668.7772 1054126.462 1063016.3 1244757.318 900787.9744 1000738.63 857987.8181 897628.9522 836470.3529 849381.8709 598563.5012 806020.3872 989754.7605 1025887.342 448778.5559 495020.324 22062587.26 21277082.84 21679434.31 22312966.14 17504312.56 19987925.08 17294157.9 19758869.59 14010989.47 14571310.83 7650348.265 6965317.395 7808162.266 7370760.285 38600.64183 34145.20342 23048.55748 21214.39607
Carboprost Methyl 355506.8791 463399.9285 548954.3363 530210.1533 16523455.16 21267273.84 333667.7864 282752.637 343680.5135 320000.2278 431960.4408 419944.445 2464603.17 1724652.454 341057.3869 332092.5621 339786.9215 306433.6396 261585.3225 404119.8287 2356941.873 2333572.197 2070550.091 2445384.075 406941.3515 405096.1879 241485.8605 232890.6467 2890257.916 2322640.087 727077.2082 935771.3763 769713.3425 774622.4883 133541.6295 218626.6109 196628.0987 194486.3302
1,4a-Dimethyl-6-methylene-5-[2-(2-oxo-2,5-dihydro-3-furanyl)ethyl]decahydro-1-naphthalenecarboxylic acid 325484.6608 289604.561 336580.8851 292340.535 277435.826 252093.8605 8758943.019 9340098.766 371128.2809 137889.2808 1319610.68 1210902.423 992470.2533 756426.6715 402704.9682 358039.5475 817543.529 1040868.437 896561.0876 652069.4038 21492945.88 22086922.12 4922845.883 5111707.845 6334792.716 5894448.863 6201882.286 5813473.324 8141490.447 8234553.176 6655795.506 6974928.317 6586891.144 6769426.88 53662.91608 46882.64066 38870.65032 60605.18043
Capryloylglycine 5279141.251 4412518.86 1819800.474 1472748.956 6283504.342 6009526.536 2188767.209 1511430.18 3280054.284 3355570.87 3561744.361 3311457.512 19867678.81 21042743.9 5519989.595 5074394.991 3263137.737 2862714.092 10718050.46 10748768.46 3896769.417 1205335.939 3714323.425 2669378.498 1112823.774 1069457.307 797576.273 1966209.587 1278708.337 1401824.864 3535479.533 3791762.5 3540797.316 3613313.147 152204.8061 118302.0174 67526.03699 61972.95678
DL-a-Aminocaprylic acid 18723075.66 18997162.48 288469.1155 302812.3898 17342572.13 17664506.43 702044.5182 740948.1287 555490.4483 596956.0304 308876.6131 259678.5995 347142.5528 357705.7197 387184.6521 372260.8492 302948.116 304879.3858 254529.2609 280161.8937 418778.3626 407108.6984 655933.0002 683260.8391 709187.7751 718862.673 460744.145 458331.892 469839.6341 472361.4512 2239914.393 2274427.347 2160858.959 2285600.467 17171.50112 14817.56169 33220.162 27368.2761
Hexylbenzene 8639831.61 8903056.557 8096178.471 8221685.212 20305777.03 20521243 7233792.506 7633112.802 6967367.458 7297898.912 1159448.616 1122270.847 3962331.043 3913860.675 2036001.053 1754592.701 11844211.09 10926145.01 1372758.084 1432756.737 8053523.893 7672453.745 8540310.038 9324076.431 12185423.97 11205592.4 11865281.64 13061816.91 16611598.7 15883444.05 7776801.975 8093423.582 7639512.039 7926781.237 96818.26925 104995.9004 238964.9819 259667.4465
Adipoin 3801317.082 5089161.251 12027238.61 16244103.9 13006069.08 13239025.62 19097893.94 18353231.35 13225254.32 12375475.19 16370732.9 12634328.52 12051435.71 5315400.231 15698876.21 14222629.84 13213990.82 13334804.03 14449727.61 19430128.63 18299500.86 13696177.96 20330777.04 19470944.57 20280459.18 20164147.34 18565378.53 14544467.11 13991938.27 13935352.03 20947014.71 18067622.91 20517977.97 20157031.41 3210101.014 2969430.553 1084271.215 3126434.464
Gabapentin 17933998.18 18104884.74 21300266.23 22138815.15 18436358.71 17280236.81 16290184.85 15154959.45 10401210.28 10437247.66 16196048.53 17317301.58 22009778.93 21788049.07 10536830.53 9658090.61 12879690.98 12247943.37 11498874.25 11322652.05 18983429.7 17130640.11 16219628 16002291.5 13750372.72 13240489.85 9243752.051 8462364.115 11859245.02 13235931.03 7928185.175 8167188.562 8228247.248 7921980.572 57834.00743 63837.02529 654121.06 93494.37677
N1-(2-{2-[2-(acetylamino)phenoxy]ethoxy}phenyl)acetamide 6723010.215 6415212.916 7409739.91 7609057.625 8939819.2 8601077.572 164974.7594 93583.60005 93031.3757 64345.56672 15318886.06 15335306.17 15039152.48 14854129.66 20680707.32 18955498.09 18510513.69 19541252.12 69119.7979 107081.5801 6941731.93 6696659.972 71838.55008 68201.83651 56697.0402 56733.19724 72758.64408 94701.25118 158851.0175 82712.71029 13614360.75 13614360.75 156971.1013 60622.96397 22498.18057 22299.2827 19876.24319 18702.29144
Crotamiton 17762960.35 15726113.54 11513840.99 9839538.07 7099728.122 6270136.148 14107244.29 15501235.92 13105798.87 12673829.54 13703926.62 12823294.07 10543696.9 8635506.935 5916514.792 5761030.951 7254853.024 7270698.619 14281484.46 13488761.04 12542691.97 14314921.24 16657121.76 17519890.11 17796364.64 16520858.7 18074053.36 17914200.5 12626665.19 12047553.76 1182926.939 402774.2903 1148890.248 1195920.444 415178.4064 326716.3833 301534.7234 318275.073
4-Hydroxylidocaine 3501769.378 3386249.631 5913392.394 5577617.565 5674233.497 5771175.98 7417700.398 7805897.682 10993203.3 11208696.87 19396350.51 18535810.03 19097077.32 17601379.15 19766962.97 17354032.57 13931377.34 13789286.54 20656237.49 21855860.94 6655101.039 6338701.472 11845178.04 12549692.11 8581055.356 9100042.147 11185222.37 11109695.64 6322752.998 6731745.549 13898091.9 13184067.13 12309956.62 14253867.16 28684.80749 29793.59568 28613.47015 31166.57486
2,5-Dimethyl-4-ethoxy-3(2H)-furanone 4482430.022 4108588.452 9746952.244 9921878.107 2909647.409 2793930.801 13017213.23 13079388.63 3843120.403 3152424.543 3709674.947 3879122.706 14353331.75 14187859.15 3460185.874 3402808.772 8088225.497 7795608.275 7172714.744 7370017.022 17626327.65 16798799.25 12758070.13 14047330.12 16406030.16 16185162.93 6544430.843 7444527.718 19697771.57 20196822.11 12038340.5 11493211.46 12544528.93 11695783.73 660389.6235 252482.519 655928.5413 635555.3448
2-[(carboxymethyl)(methyl)amino]-5-methoxybenzoic acid 9276924.377 13606223.27 18290591.23 18308843.65 8601313.998 6166534.311 2358294.049 4930780.222 11164266.25 12034028.6 790647.8143 3198604.109 9868754.164 5542501.528 4529163.787 7052731.541 9743404.087 9509676.277 8311228.293 6406525.54 10222741.94 2044828.931 1710649.015 4062644.552 8041306.431 10828195.84 8819301.361 9221746.18 9988061.427 11635327.65 4108058.418 1164251.136 3852236.828 4199332.578 50955.99905 44963.0766 47118.68303 54629.68323
asn-val 9696118.119 8772039.695 2382135.567 2221753.605 8184561.77 7633340.865 13186216.19 8145024.315 1453799.061 1693710.587 16543321.92 13351352.8 13960019.73 13893568.33 16597671.56 14623842.67 13697346.96 10742439.87 8420501.596 3841287.878 15544904.04 17059754.03 16833199.74 10107481 14171590.05 7000886.486 8234420.87 7734000.7 1324273.713 1263950.656 16819748.12 19029061.77 19063090.94 16268926.46 30780.20258 31727.8381 38824.21399 46128.17972
1-(4-Methyl-1-piperazinyl)-2-[(3R,4S)-3-({5-[4-(2-methyl-2-propanyl)phenyl]-1,2-oxazol-3-yl}methyl)-4-piperidinyl]ethanone 21364694.93 21207751.09 42720.18988 42039.18815 21043974.58 21630679.73 133355.5132 137571.0636 583075.7391 613825.1277 111802.3987 160234.9449 344383.5153 456788.1208 457034.1662 494674.7318 356411.3535 237424.644 917049.2904 732697.6391 75305.81322 47091.36677 48255.43701 42843.86662 41992.06973 41863.95099 224776.148 158210.4817 123323.9164 117798.5029 2176753.48 2270127.454 2076331.282 2238349.775 27670.00228 21549.05918 19854.49185 19231.13038
10-oxo-8-decenoic acid 7897950.226 5751438.098 12867443.5 12658562.2 2360029.355 2242003.797 20349524.54 20340116.36 4142675.851 5234248.828 3010877.079 3772513.539 13292281.23 16549501.78 2495083.1 2179943.712 7765108.098 7565882.771 5274791.726 4145831.473 14060484.41 12956294.57 9579691.073 10136278.9 9991462.159 17524363.06 3046235.787 3579276.918 10357839.81 10442818.6 9672508.943 16329196.66 15048411.48 10728149.14 803436.6744 753422.4374 488602.3849 597019.1062
(2R)-1-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-3-hydroxy-2-propanyl (11Z)-11-icosenoate 6538959.741 6638977.001 15961747.5 17043680.63 10422024.38 10314769.01 8366509.043 7125111.375 911171.2653 4858859.932 7630485.305 6981218.612 4971472.237 4552810.678 11394607.77 8838164.911 10385422.5 10167440.81 4635717.843 4347081.001 16256803.29 15514636.94 19094954.91 20927322.66 17964544.65 13681620.22 19329266.95 17129831.15 12044795.94 11745747.11 15398615.72 16388651.57 14836942.56 15932083.7 39282.21003 87280.75967 84053.05212 155709.6322
2-Oxindole 7703220.835 7367414.136 5915491.066 5859399.085 13467772.11 13814798.1 5268840.579 5017420.619 7442667.637 7368854.177 3412939.935 3618499.98 2797364.391 2687676.594 3931090.576 3484271.095 6755045.608 6551399.894 4326260.196 3947301.764 19183503.68 20246184.05 17079692.55 17217858.36 15175546.29 14849221.71 14275075.3 14667780.58 8602108.651 8438260.099 11183484.28 11449185.27 12131784.68 10958363.57 21389.48505 52387.02034 64047.98144 86530.05648
Pirimicarb 2451786.683 2618407.447 6292621.587 6240119.437 3078062.107 3081020.9 1986517.142 1999563.385 56894.29207 61812.90687 5638793.052 5273758.473 4122894.97 4293032.034 3938628.446 3317420.871 3286550.698 3310096.685 18541557.55 19321061.25 4188414.439 4370404.389 4684531.698 4869347.965 3855489.387 3617243.156 3872911.301 4038050.439 3129490.689 3418910.804 3363967.69 3931558.364 3555482.723 3508651.603 24581.8315 24249.22152 21531.2082 20188.22672
2-Furoic acid 1321378.945 1088613.458 1081366.613 784898.6024 990449.273 754171.7127 916561.295 997681.0761 1267905.827 1165427.88 14088233.07 14660150.15 13743769.31 15561306.16 3435308.902 3427544.424 8656159.833 8555307.405 16346416.93 16090314.09 371953.1993 426361.3812 331406.6872 786847.044 423239.004 525009.7793 513374.0752 316719.189 315725.8682 439285.6573 4320804.002 4320804.002 768675.2864 614979.7838 258236.3998 529675.3189 48849.07363 472964.8765
NP-018661 13498022.94 18565684.49 10100958.2 10287216.99 18347429.99 18335572.23 12175643.9 11075663.03 19696841.44 19217052.6 9071226.869 8935363.495 8671584.352 9032871.265 7213372.44 5710614.542 9009787.194 8201542.697 10140001.9 12997687.29 14767627.9 16613323.93 12849998.42 11769806.46 14701230.97 17398160.87 14050811.5 14840783.79 11765051.98 17664723.8 12724940.13 13999401.03 12615655.07 13185792.65 721737.8198 2977691.418 2905877.986 2685861.283
Valylvaline 71823.36938 98538.98498 81459.43113 135891.5416 50820.29005 77860.74156 8456277.339 8230258.705 12555815.34 13399777.91 377905.5378 354021.7093 206425.2927 208851.9049 372947.6987 565808.7976 414973.5649 400572.8699 21005863.04 20778279.9 8574764.389 8603186.258 9773653.237 9767051.738 10633189.11 10499462.61 11409347.97 11348468.49 14876972.99 13848046.29 125767.6197 15369958.4 16482370.45 15243125.34 19337.2219 21233.80434 23374.09461 31090.44786
met-pro 4542976.486 7159533.31 4907029.799 4907484.744 5807158.05 4506531.055 4550610.487 4283635.237 3436892.537 3406000.48 10870309.28 5029966.668 4029275.434 7038354.805 9586246.747 13533544 15039711.3 13276753.32 10405897.29 18298698.83 5473001.067 6583225.858 4498026.421 4352560.013 2830057.963 3310751.769 2932379.195 3874383.234 4796439.906 3386711.749 6624646.63 7519521.886 10401425.72 5928893.085 156636.3565 156326.7835 172041.3662 263323.6809
5'-dehydroadenosine 7882635.957 7060535.679 8218550.17 8465258.073 7339193.712 7431771.631 10343078.68 10864870.94 7981336.132 9828074.081 10379570.51 11808051.98 4782038.498 5782722.85 10483375.73 11358987.21 11972146.64 10693828.56 13062501.12 12772698.18 9081710.584 9452446.875 10595143.51 11706387.59 21676567.68 15187691.7 11273186.17 10027115.3 11353621.54 10542009.45 11720626.68 11543975.17 12297863.75 11398132.41 42978.6442 42686.92671 46649.20544 58984.03423
Alanyltyrosine 8253822.482 7670341.466 566077.4164 476969.1181 11016573.39 476740.913 9485861.83 284055.7456 622215.9771 397951.0603 16143641.82 14273861.84 12593283.36 12683344.53 16073314.88 15065540 1291912.722 2000843.557 828015.2803 492521.2853 9028740.742 404294.2032 198534.8797 557200.2021 185252.4915 486137.0376 174356.2342 306889.0037 738244.0116 532667.0701 15561799.49 17719631.24 15606725.59 16082096.4 69904.45787 60064.00902 67876.96216 84883.50224
a-Aspartylphenylalanine 7704733.774 7890232.972 7430204.156 6176498.798 9573909.733 8674577.209 12791508.29 12966580.13 7222184.893 11798793.18 15436032.96 15294937.41 11541837.71 11584918.02 17416634.87 19067463.65 16960124.01 15700633.38 3723864.829 16032312.15 6270922.849 10669737.03 12958535.5 12427857.36 13918278.01 13393088.66 10439133.66 10700876.32 6797587.577 7076406.916 11898819.38 15777753.65 16158881.26 11406056.37 35722.40267 37695.02515 39199.6882 40628.27856
2616 105064.6703 33933.53319 81844.98167 55298.4015 119366.0517 122500.174 115403.7919 163635.0243 101433.0675 96800.46177 170332.7934 219401.7388 168996.162 116566.1948 79335.42348 68864.06819 103334.6201 85163.33892 782470.6704 899956.1842 19259480.42 19146323.76 19120513.76 19148833.74 12364498.6 12290952.74 2026344.768 2236752.659 3446056.038 3479912.156 5070298.185 5514688.253 5154115.959 5183422.977 25264.39959 17973.22577 36068.78444 22129.11201
MFCD00070502 6652078.844 8741463.419 7910886.947 9444774.087 8044220.723 8755771.967 17465603.44 15334438.41 16067805.67 17533054.67 7988754.994 8470227.621 17899711.27 18384234.45 13648159.29 9882383.455 9817371.58 10925527.39 14100528.47 17783894.73 15765125.25 16096785.02 11013592.51 12795980.24 14544250.25 11849757.89 12469775.93 11444189.24 10136877.51 12992011.84 17469112.72 18642206.87 17965546.89 17646907.43 540731.0226 478986.3516 600755.1692 678031.5312
Isovalerylglutamic acid 3464018.911 2835074.687 6262197.574 5585912.585 4326643.955 4820186.485 10748512.82 8378103.493 6123394.947 12184227.17 501455.8129 1463018.314 17096469.03 8185846.673 6463966.369 6671837.082 12667434.34 8378031.729 5652641.86 8176784.84 6831496.493 5649777.497 17849634.31 15117877.97 9564713.363 14838028.76 8312781.581 6162107.253 12970021.31 6003189.969 13927827.25 14174221.4 12129454.47 14800281.12 84749.38787 39922.90993 45043.42657 84316.18438
Histamine 4160478.5 5657539.417 13477742.53 12495003.07 4546309.797 5539940.95 10955784.12 10899280.77 4822366.957 5754873.757 5420748.946 3941084.37 3520368.915 3856898.931 8781500.311 6679930.676 8513911.05 8539186.144 5195283.996 7044598.988 10203899.67 12435041.04 13060268.93 15201541.97 11726179.82 12053110.07 17538106.42 20707014.09 18793427.38 17887095.89 8452225.735 11145312.75 7423740.714 9667111.805 364496.6402 459046.31 81879.0567 446362.88
DESMETHYLSELEGILINE 4487853.47 4093475.332 3467783.826 3612427.852 4024114.892 3732665.484 3777099.708 3414918.328 2764930.505 350863.0762 3847758.278 3086077.407 3007025.861 3109478.663 3499510.77 2775350.294 3238372.605 3087772.005 277861.434 297384.0839 5465085.174 4714032.929 4418728.843 3622899.766 4109934.264 3759997.975 4177690.193 3731197.583 2265501.628 2421672.384 13658442.58 13051742.43 12927594.78 14036337.85 35684.25763 229187.8542 249060.1462 235066.2179
(2E)-decenoic acid 3301346.102 3199859.448 5170002.031 5047101.993 4178748.803 3789691.037 10249270.9 10165381.02 2257186.241 2282212.846 1133734.545 596049.7907 7082755.387 5857536.025 1114902.53 923551.0247 3645569.472 3490787.2 2305256.231 2581095.307 9664158.954 9438809.204 10087474.11 9805900.512 19876420.75 19683540.44 4969867.489 4812580.506 11509132.99 12431606.12 8862725.005 8240348.933 8491048.782 8817914.106 503729.6552 847628.8192 1598647.86 2016252.998
pro-phe 10407405.24 9491462.622 9791370.524 10583000.13 9876641.531 7823743.922 9526118.358 11429183.75 7299832.613 13122104.38 13642911.04 9826447.384 13352944.9 11878828.92 8978559.662 10593580.38 11170465.67 10708651.86 9094626.769 14779987.22 9678768.543 12036923.46 16606296.36 18444864.22 9508540.06 10600023.75 12505669.77 13221063.71 4945879.898 6504512.911 13520438.7 11764570.72 17464833.47 12016191.25 146912.1563 128244.6215 91249.14719 118583.8036
Isobutyric acid 16521609.12 4867464.173 17408975.08 5260155.609 18204886.17 5361832.255 5246096.569 5005393.883 4951138.629 5586575.267 10794488.34 10938523.26 4858193.07 4941551.539 5112014.182 4748677.798 13206643.71 13365529.23 5239999.981 5110839.418 17977127.93 17563475.68 4776372.004 5551845.532 5034193.709 5178218.379 5749523.7 4771927.293 5380807.131 5598387.709 5375599.629 4896195.801 5227240.06 5282047.806 4755704.013 4660251.19 5432475.111 6058557.096
8-Amino-7-oxononanoic acid 677793.5267 2235380.915 5975754.256 5782248.543 6045462.733 5907848.027 9303925.033 7122693.024 340337.7879 382596.2402 5683927.574 10211771.31 4543794.524 4430080.994 5113154.485 4800349.334 4324211.673 4185182.953 7669515.979 7727978.11 18936502.69 18444276.19 11942545.81 12312662.64 12718806.59 12999932.24 12511659.38 12794932.24 11387888.2 11738891.02 8232271.465 8254888.368 8453683.22 8171259.483 243666.9884 240945.83 219497.9398 217772.7769
Ginkgotoxin 10521071.12 11335775.76 9351406.545 9829920.821 9688918.665 9246859.033 13059399.31 12533760.58 11636936.35 7909387.862 12875028.26 14129350.41 14148941.82 13400196.53 19416719.2 16187999.29 14641937.55 14535768.78 12374495.28 12388150.49 10579436.52 11972006.07 13493060.28 13199318.6 10871656.5 10884342.03 10598327.6 10000978.1 8769185.311 8638117.433 14105644.42 10665645.89 9418348.845 14013491.09 140825.2079 186312.2644 98497.98962 159958.4165
Pro-tyr 11227014.18 15357249.24 9715549.879 10915303.54 12071633.16 9943947.742 9729609.051 12603231.81 13526911.95 13769301.17 9700133.373 9349670.976 11009131.47 11565499.92 10093985.72 9778753.634 8926607.648 11183030 9666275.151 10114298.6 16392084.1 15437681.15 17064567.63 19199687.49 13756146.38 14176128.12 12539370.16 11565340.26 11868253.05 11693708.88 15735551.91 13073031.76 15531137.09 15063617 60800.6847 63787.42977 91042.48798 75601.31944
2-Decylfuran 8909829.973 11166964.78 10383056.07 11199437.73 14939520.69 17215592.57 11273709.9 8787049.374 9705506.291 7846513.576 9962483.627 9258323.299 8421044.971 8306028.078 5871742.992 6431587.22 12000661.26 7302585.958 7308484.128 4038703.947 9827476.043 9512009.401 10587499.5 6544633.257 9445760.999 5760315.151 5123178.503 11367685.36 4768594.126 7996803.373 12743739.96 7771586.434 19261672.5 8724294.453 2747821.98 2612779.334 2118052.757 2570599.567
Trimethylenetetraurea 15433353.75 15687927.8 11791537.96 14327322.02 10232476.79 9989657.695 7370571.135 12649262.82 9263844.979 7569112.289 9144157.919 8469695.787 10435609.76 10502540.18 7526337.849 5736619.958 12406975.71 13415321.67 4605491.339 3507286.789 18466678.59 9291589.503 12805663.58 12890102.54 7227593.282 10598274.43 8828598.239 7244904.27 7109737.63 8429129.433 11263595.27 15833394.76 10989505.21 12784800.02 33279.21941 35544.54628 31646.4245 35549.96152
Taurochenodeoxycholic acid 6445895.765 9178401.916 49536523.92 105524185.2 27798595.09 15589191.1 2033111.7 1840808.078 4855380.404 4442085.178 3791177.793 3675339.15 10221534.85 16327178.28 3580101.245 2938113.318 2615795.427 2478819.751 5422196.886 4714465.225 40971057.95 37861494.64 2052659.488 1833425.011 1251583.806 1248303.399 4321166.135 3870315.217 2596565.073 2472035.71 6349488.009 12649374.72 3986254.73 3986254.73 182167.9966 316818.7405 80911.24607 57235.61536
Cytidine 5'-monophosphate (hydrate) 7064349.435 8858867.978 13399503.55 14416823.03 9475925.572 8282176.472 8047267.492 6875823.888 7511236.22 12035904.56 8690935.765 7878488.532 7770219.6 7048412.471 5335241.94 7354304.055 7171040.021 7284962.775 7586541.721 6285320.196 7526645.263 9360193.134 9788979.505 8965451.958 6623805.62 7973460.497 8528339.543 10564864.05 11040207.17 10868889.21 5964271.597 5664510.68 5066766.211 6464178.156 56820.85424 55243.43793 65291.8307 99013.89597
2-Arachidonoyl glycerol 1418784.272 4051045.26 11285449.57 3647246.092 2062048.112 2694212.001 5574484.446 3995293.811 8549833.47 8122651.534 882298.0994 1020390.158 3215879.271 2081573.724 3108241.37 14489375.34 12786877.86 10586482.28 3839939.693 15233369.94 10857860.03 8630967.082 513572.6048 4984883.057 2898580.152 3447468.718 3584561.296 3646237.879 13380493.47 15456814.26 5663051.045 3651478.038 3302853.552 5663051.045 110223.6134 2317994.414 1403435.782 6888831.668
Sebacic acid 10618293.72 10913279.83 6262737.473 6273272.063 11720544.99 14093185.23 14666166.18 9806946.947 10546473.81 9317696.564 6024044.994 7193246.002 9545529.231 10143083.43 7011600.553 5666707.854 7209930.688 7363465.671 9936454.678 6024646.324 17464899.72 16507665.1 14839796.59 13032021.23 13560544.66 13500124.59 15649054.48 13793553.88 13351173.95 12955432.96 12063275.29 11702536.11 11799114.48 12060101.47 698783.9258 785097.626 631496.7827 590595.1115
cuscohygrine 9625640.223 9026955.205 12588358.53 12011379.39 16333189.03 15555616.77 9115339.357 8933293.731 7335209.619 7227277.858 2402285.275 2502038.034 7634567.036 7503051.692 4082521.75 3448933.746 10843619.14 10353921.1 3604647.41 3944493.987 10948847.63 10544649.37 10238884.34 9751788.297 11212636.82 11127704.15 15842396.18 15591579.06 15342217.7 15508842.13 9205813.363 9655638.428 9483203.965 9236721.237 71204.94771 29132.86322 92728.81121 87279.39514
Proline 16570544.3 16807418.86 17379212.01 17481409.06 17263429.52 16563263.83 14063170.38 14483790.64 9727321.084 9337134.751 13433487.52 13561785.95 12808437.22 12630605.53 13321396.06 11177344.49 12979585.94 12340308.96 13574510.92 12661901.33 16371807.13 15734844.96 15479239.77 15640505.34 15261866.14 16131767.41 14780816.22 16801518.77 11878154.59 11624524.74 70568.24541 62463.1208 131588.1006 63213.83585 253870.9188 30033.89553 778904.4861 765197.9661
3721 8930402.391 9723376.822 9523247.001 10114175.53 11229562.62 11797332.45 7665776.073 6946005.168 17273105.4 17005506.17 7137699.264 6839719.362 14096865.91 13829493.71 3205723.558 2591207.263 4329832.384 4387746.498 7251942.071 9007616.287 9812300.343 11576849.89 8402661.738 7330430.019 10632743.96 15368762.7 9724796.489 9504794.505 9296984.916 14120995.76 11243931 9533882.787 8992521.69 12076301.6 144615.3123 450181.0031 568667.4121 709723.3089
PEG n5 14522133.93 15007133.66 61085.09108 100265.5933 16544719.59 16289889.26 48392.26147 49115.80278 154138.7396 213659.6898 95870.17913 86142.91156 312640.7256 285148.5472 115606.6058 115807.3345 103625.9895 71825.82437 111477.8566 95010.76133 282858.094 213349.4182 112036.9145 55754.78258 78037.43579 62202.62644 94868.38968 66977.41745 50400.81377 54660.08097 1482947.415 1486559.139 1469723.819 1488920.626 60127.36568 37312.84339 20138.08104 20359.99647
Flavin mononucleotide (FMN) 63817.6966 68391.02834 82085.30767 80826.5496 72868.48441 78296.70885 88357.77007 87259.18684 13110623.29 13661282.06 75973.26953 71970.09066 73477.82824 72084.8056 81098.47981 72586.09821 87046.34363 83046.83486 5465104.271 5686758.09 106622.9994 104446.7184 102216.5738 117254.1239 11883885.15 13280093.96 16523834.18 16357463.99 13740274.19 14186289.61 75193.24813 92912.26426 11617655.59 11617655.59 20342.38155 22550.74815 24570.24357 25847.49349
N-valeryl-Glycine 995415.7961 967907.6548 11465500.38 13302504.1 1252972.578 1449168.052 5082244.043 4327907.219 929975.4932 1202410.082 10567846.96 12472638.89 1374695.693 1303355.933 1737020.78 1502290.553 5526376.946 5564098.119 372139.4047 871957.7586 2169112.753 3596943.254 4610032.058 4307000.894 5979906.958 5324207.589 4926961.336 1000425.763 613959.8548 1003307.601 3873027.37 5354761.082 4320224.86 3801286.924 258211.5794 398431.3753 49858.57309 77617.33746
DL-Carbidopa 616951.0299 10579442.12 10545802.95 12440300.71 9104140.052 10345311.5 3860325.124 3200519.514 2196694.471 2692479.782 14683287.71 13582080.58 15410911.43 13194835.6 2152492.53 2440879.135 3012789.692 3181126.06 4880884.849 4957643.62 3778797.184 4585508.616 7729745.103 8057118.506 3538785.421 2349124.256 2869277.468 3557877.018 3450388.506 1459472.479 4198402.715 5077008.263 3893571.479 4581495.4 64076.61026 70864.92923 64375.54101 376201.5312
1-Piperideine 9965262.762 11665112.92 6494935.2 4807317.32 7301377.037 10196067.13 16865227.77 6594095.657 7688468.739 3979123.684 9408184.383 11791584.5 10119159.66 7187921.179 11083060.26 10816244.06 8707748.223 3741770.41 13938511.77 15415051.8 14486046.77 15739845.02 9762781.625 14816466.85 13725451.7 12403632.61 8390770.525 11818271.22 12837453.38 10262381.41 8408073.615 10703484.38 8212633.228 9218144.698 1610594.706 1623087.159 1676562.966 450076.5651
Ketoprofen 691501.798 709611.1102 550386.2054 618355.1073 14112168.74 13919343.52 457371.3092 502060.7891 419902.0669 457755.8521 765238.248 612308.2973 2080119.767 1878271.466 683436.2692 447800.5838 597787.5466 637671.9441 827050.3827 928182.511 786382.3836 885468.5415 561144.4349 649366.1414 600218.9465 738599.3415 537877.3837 419855.4072 526492.2335 494532.9632 1082050.086 1181391.537 1075793.869 1106286.005 103909.5516 77284.01041 82999.56775 135035.1899
Norketamine 12447384.94 12845835.9 494244.0882 648831.9252 17821182.03 19354992.2 82832.68217 75651.08855 1234715.856 1473856.562 699383.8642 766419.7736 414574.4039 522072.9603 1469511.718 1839336.455 1958529.039 1899488.011 1353130.229 1039794.022 207646.8426 85698.17501 2263206.589 2462331.082 2615425.518 2685134.033 2941990.657 2706411.195 2090126.134 2143182.485 1839723.847 90629.16815 2030722.613 1815959.092 27391.09224 21476.22747 19828.92035 18530.6554
Pro-Pro 10211572.35 8351971.215 6597176.085 6433220.347 5527760.349 6603795.667 9015174.391 7943585.664 10396721.91 10574845.68 6533616.985 6261892.571 6682227.327 6429666.982 7693410.532 6022308.894 6929497.168 6061803.792 7421473.78 9425628.38 14542994.17 16599655.67 10807449.12 14224255.69 8193976.839 12169800.67 10666208.37 14149328.65 10983790.59 10161684.86 12056329.06 14598027.11 11544497.38 13029139.42 81406.85127 66022.28971 70004.43685 371966.3875
.beta.-Alanine 5744734.521 7636152.482 5396480.868 3209420.643 3914940.059 5196992.08 7106878.936 9539359.011 9933851.618 18143072.54 5061199.251 5293566.086 5211028.57 4925906.054 3335482.599 6531054.478 9141654.947 10130770.74 4657898.837 8418783.171 9827318.791 9630139.815 9185031.761 10243464.44 5070512.723 10700632.92 10891268.83 3550326.36 13899613.82 5392473.733 1498282.366 8271208.423 12316365.91 12316365.91 398682.8308 580620.1606 953158.9101 1449728.738
(E)-2-Butenyl-4-methyl-threonine 15539582.07 7928503.443 12006063.84 12414013.22 15668859.56 10899197.49 7301752.633 7492538.075 14667032.92 9632451.631 12273076.9 11924138.34 15705124.23 15543243.12 9649214.764 6941081.71 8891831.86 9279930.217 8585757.847 11928433.95 9808837.195 9824043.02 7419715.585 7741661.744 8519112.122 8413224.752 6944200.859 7532516.846 10070904.29 10692304.6 9808871.424 9631050.103 8563171.202 10207095.67 289511.0539 26929.42808 321893.5338 345493.337
Isoliquiritigenin 165804.6918 146276.3075 148555.3337 175392.6232 1164655.877 1161304.921 309213.1598 302521.7551 337939.2344 327749.3015 249584.6362 209357.0091 312633.0706 266038.1842 143263.2996 155304.5259 255424.1723 269309.315 188665.2158 87572.27928 2873871.592 2850914.557 329330.9193 346080.1074 17560906.68 15928542.3 183589.857 195747.6384 246248.9585 280229.6525 1822682.199 1816517.984 1887645.575 1792212.831 186720.4853 117783.645 142614.9127 162361.8388
MFCD01111382 9159000.276 9037299.884 14144049.2 13491134.45 8172534.946 8998119.585 10532276.43 7789075.938 5352665.393 5516212.51 7198656.314 6414804.012 7189117.654 7979946.755 7704323.792 7287195.4 5267115.323 5479790.011 8602054.672 10547808.3 10858625.96 11061228.6 12832946.1 12111560.39 13409524.41 11138442.4 6218634.138 8935891.108 8728960.031 9243363.552 5987905.867 7888651.63 8265457.039 6669539.797 255514.8976 130029.1528 158481.3845 2844060.301
3-(1-Pyrrolidinyl)-2-pentanone 14719965.42 15236605.5 284842.6528 354789.2359 12882006.2 13314509.75 637228.9373 674730.6486 439787.4938 418676.7049 209522.7678 203338.374 370075.703 438738.3112 243924.1863 211478.1106 299859.6322 355277.2851 158129.0744 128693.0369 209996.7937 195644.3597 226432.2507 251326.13 273799.9593 266252.6294 216472.6411 200673.985 157021.43 178412.9962 1808482.17 1924947.983 1802366.978 1846882.247 19119.79888 15380.88037 66259.16511 20152.2948
3424 3386771.049 3535295.347 3436844.729 3647775.52 3450461.904 4454778.662 3252383.686 3152027.157 2423040.681 2535200.002 3903235.661 3921401.043 3332153.473 3564711.923 4358650.22 3430454.457 3664494.308 3992025.009 2609106.248 2590488.979 3231755.319 3818899.042 3904016.602 3706230.189 3479529.981 3310537.64 3224467.207 3145863.19 2542941.162 2820730.5 15472282.82 15060149.76 15717449.44 15254470.47 124478.8871 162696.9806 22289.95636 22069.87326
2-Phenylethyl D-glucopyranoside 9361987.346 9341032.078 8672000.578 9801746.405 9728400.922 9978119.392 8011330.618 8173795.084 7645389.346 7554265.488 13170581.1 12862831.14 13310985.13 12613611.03 11689440.48 10530464.62 12063375.34 11099455.43 11771636.59 10831359.64 8156965.782 8313284.581 7329250.4 8067459.177 8536860.127 7853863.656 8280300.674 8044414.769 6036612.072 5565917.316 12075215.8 12096189.54 12098994.79 12068403.27 2233093.962 2181226.847 2377697.713 2093824.984
N-Phenyl-beta-D-glucopyranosylamine 2633545.065 2774068.481 1853133.738 1933268.03 3946342.322 3674370.724 166030.7473 164266.2678 2175438.441 2253354.887 1605327.844 1576331.645 162016.9889 175178.6794 517759.552 433053.2302 637550.5792 702934.7917 1839506.199 1964585.335 8218562.453 6942274.582 12722692.23 16125186.95 11142450.93 10047323.69 1038987.628 1057030.527 739272.729 590468.7808 4360046.821 4187423.655 4288841.571 4334081.705 48328.65602 47792.09621 50674.00415 53406.04542
ascopyrone M 11368533.49 12066236.63 10863790.99 11001683.83 13494511.64 17004121.44 11917161.8 9965498.352 9831105.344 10823906.16 9356778.028 8112991.565 13431560.11 11954880.46 8352835.791 9241144.634 9362144.388 9124033.078 10266634.64 11817992.05 15374922.13 14500303.65 15493861.49 15399557.8 10620481.7 11175925.3 11588844.89 13110812.04 9989660.938 11780662.84 10725213.93 10852608.23 11783827.1 10573421.75 3253440.365 4217223.916 1489803.415 5382047.724
6-(1H-Pyrrol-1-yl)norleucine 5456186.348 6083535.392 5957610.387 5746686.012 8935030.988 8515863.188 7969140.624 7831123.688 7059803.55 7776440.259 14532322.46 15213537.29 12833197.28 12740855.25 14810360.75 13833338.56 13283043.42 13273066.52 11222446.56 11916160.27 11454029.26 11267897.83 6839648.777 7745730.055 10199205.54 10699561.55 5179815.528 5829333.658 6080356.324 6128999.139 221185.333 11680458.41 12144397.05 11674693.8 34111.79528 67114.44511 85913.04603 32619.71778
MFCD00020424 5138513.108 5078440.501 5821795.212 5679230.597 7011683.058 7272407.688 6411391.214 6216865.457 8431309.772 8602641.877 12067214.53 12039287.65 11328073.88 11131828.92 15424779.61 14117591.41 13471966.95 12981971 9636548.724 9093798.192 5487216.373 5072281.867 6378822.613 7081927.779 3924837.48 4324312.395 7936115.394 7852582.356 7884146.634 8032814.903 10287911.2 10935877.94 10453583.05 10430741.47 21764.74124 25430.31158 26001.13496 26678.77822
Fasudil 3876170.018 3749894.108 2550879.942 2233474.372 4468663.471 3496430.262 11121807.82 12062977.05 7320579.894 7358485.026 3289260.124 3833995.786 2905266.566 3181115.668 6773752.426 6243128.634 5483893.713 7423464.363 9024315.425 10120814.71 10121346.04 10299860.12 9825378.659 11446190.92 9051155.284 12083621.01 12479637.93 18748472.08 3853926.068 9116790.966 7051431.681 7364566.909 4374859.103 8589142.501 44097.90476 33615.27306 42570.47425 55892.62836
b-Angelica lactone 2306172.574 4294146.197 8085836.446 7318887.96 2732413.403 2762845.577 12892363.83 14446895.14 1674525.067 2077243.072 3153066.436 2803261.685 2686486.347 1580520.862 3936442.963 2221920.685 7685836.318 6222773.677 2229468.611 2595993.713 7523890.652 11831308.21 9485771.226 8035967.048 10431664.26 12808027.5 8230081.552 5786049.55 4459886.193 3827943.822 7168224.37 8314082.037 7260752.517 2712715.542 1482067.463 2155230.289 68046.99777 1770991.264
4-(5-{5-[(2S)-1-(4-Pyridinylmethyl)-2-pyrrolidinyl]-1,2,4-oxadiazol-3-yl}-2-pyridinyl)morpholine 7586245.873 7117026.227 2160724.209 2204768.197 8145017.584 9556059.52 2661958.273 2696607.074 2768871.704 3342647.931 2617974.748 2727667.218 3684525.5 4045650.223 3490498.854 2462620.791 2995070.725 2655153.885 3673639.988 3189537.671 14595410.94 15446888.52 6724039.964 6922718.365 11159743.97 10653483.75 6368280.552 6193304.901 4846097.013 4481691.938 6803090.73 7202202.247 6951868.263 6891834.144 300071.9966 389192.2008 390441.1951 350644.6486
cyclo(L-Phe-L-Pro) 3487279.213 3500732.437 1787623.91 1853836.387 3192714.287 3295150.944 2388180.315 2478377.138 2734413.588 2615195.579 5297831.951 5287126.891 2542481.755 2701482.081 3141558.519 2873098.097 3088598.46 2859717.227 4897731.604 4820447.257 3777938.636 5941235.773 14854016.34 15331805.12 4015842.381 4126420.613 3959137.978 3940671.289 2225102.3 2077567.054 5270901.197 5050006.303 5673092.454 5062807.097 32169.35429 21725.72689 67775.777 77155.99643
4-ACETAMIDOBUTYRIC ACID 2044362.831 2391266.544 5491813.75 6311387.453 2651327.946 9557182.465 6223441.838 6237049.466 4258645.777 3514043.502 1191737.47 1306380.063 3922461.981 4611745.122 3015349.318 2662488.604 4481173.526 9042337.431 2829620.325 2723132.118 14923593.21 7767351.973 15172765.63 9503852.014 12076864.69 10570742.11 7486429.794 12088124.56 10720191.61 12996767.11 6840463.163 7466173.987 7835134.081 6793379.777 2828434.936 2761070.98 2715154.066 2499702
NP-018716 10421771.29 11049068.31 8262040.997 8333313.789 14560758.62 14251854.71 8619071.897 8257307.59 12786657.23 12385027.6 6412089.762 6526978.255 6204341.012 6667259.302 3907237.3 3353826.486 5112625.396 4884896.35 5178740.899 5536438.188 14480590.34 14081043.5 9063888.289 8249030.167 7915360.842 10980186.99 10009609.73 10576904.4 10030492.75 9089926.879 10031860 9612013.265 9953174.95 9934433.847 311954.8141 349735.0452 265303.9893 344848.2983
Perzinfotel 3817545.599 4044481.236 5250308.337 5017547.278 5052196.877 4810036.991 6600285.08 6102042.673 3655686.534 3726795.788 1710138.424 1656912.434 1177060.091 1112961.13 1887460.113 1635755.951 1353904.078 1266893.188 4268217.78 4354371.711 14740297.67 14668346.95 8288279.488 7452021.867 3250282.394 4736466.401 9407573.51 9307663.373 1372577.621 1252613.607 5273535.731 5398174.115 5191394.642 5351335.22 110000.7977 15755.67425 20638.37005 35405.44457
Bis(4-ethylbenzylidene)sorbitol 6354358.311 6228498.708 9370194.849 10800422.42 6765833.682 7086614.302 2407265.929 2861931.663 10575967.3 10037376.75 2618836.846 2948033.249 4371187.848 4263799.827 13990855.9 12453374.54 8104823.591 8360102.894 1665340.987 1661710.04 5870961.818 5188712.304 9210034.253 10107526.69 8145256.144 8035894.273 17552818.3 16699199.93 8584514.557 9160897.035 7470127.22 6407762.347 6893921.553 7586436.206 1085515.496 1994825.426 2742851.297 3105993.936
L-Glutaminyl-L-Leucine 6147208.081 6451052.31 787323.5382 7391888.229 8674881.171 8903096.29 7338937.395 6748190.07 8472720.749 8682133.756 12006312.39 1053340.977 11977794.61 10932672.52 11910324.64 12984065.89 10782672.86 10302104.89 7261527.902 7767612.376 6647634.465 6591491.7 7281512.479 6478702.486 6055283.397 6731096.941 7403858.413 7420345.508 9943228.89 15857910.27 8633450.196 8043010.524 8339388.541 8564671.807 36162.55273 37331.75947 36877.79197 40093.46521
Desoxycortone 3002067.458 2746615.45 1920502.951 1873686.547 7688928.327 7548514.382 176084.5081 198326.0113 1717347.922 1662260.083 1105374.871 1004316.477 2448788.017 2269241.061 2378434.075 2078478.896 1065766.556 953622.1025 7195555.22 6140280.964 5648366.194 5649744.057 13992784.95 15292005.75 4968352.955 5243643.696 5012153.907 4444063.584 2661960.456 2597951.776 5238493.973 5496612.268 5434528.536 5215149.09 58378.50594 41344.27143 40521.23878 57980.03571
terizidone 12219979.95 4138742.575 3603667.528 10194883.58 10196647.42 11572889.83 6905046.006 7249719.748 17581316.63 6406046.651 8843531.379 8099014.606 4109381.067 6411847.006 5577678.726 5666273.896 6886559.441 6566486.114 10602288.07 11932499.34 7548250.864 8662305.623 6461194.731 8074676.114 6361149.108 9600361.404 9077969.131 9578413.578 7979234.022 6590027.872 10456256.77 5674864.914 8666252.999 10188808.57 70286.14365 37299.91356 35888.41348 148619.5863
N-lauroylglycine 11033575.52 10728763.94 11902717.38 12351554.56 13353380.79 13822225.74 9599094.372 8910739.401 10126544.75 9405180.695 1303331.235 1403177.874 3403683.438 3361995.217 2441454.485 2103537.278 8355405.844 7551424.463 2933726.555 2721855.973 8726244.652 8131140.886 9782457.056 9467816.791 11540502.71 10546872.1 12655118.9 12011070.04 13113701.68 12334312.14 10822603.17 10820172.45 11097306.39 10712345.45 61236.25468 80015.68509 51517.74458 62037.8766
Succinylacetone 1636092.03 1747765.847 6472417.967 5256507.982 1929782.669 1972471.798 11005468.35 11869488.35 1243542.067 1305743.603 491475.0464 558613.499 10938219.79 10927631.85 771743.2841 537050.8207 1917226.194 1803816.933 816065.3974 461545.0865 763834.9385 946158.0966 1246470.252 1405250.498 591532.6854 1017459.762 1648510.715 1382814.286 1978777.809 1315032.374 2158083.178 1588611.997 1974876.272 2189395.775 508400.5645 568221.1035 190239.0148 219952.4462
(E)-Stilbestrol 313993.5548 255783.5662 53921.68867 70991.95011 313459.6056 282623.8025 1071484.863 1026944.632 113383.6392 76628.43158 475763.6416 464930.2188 147986.7198 153525.6593 354886.7552 243952.4919 497020.5244 421191.4491 162434.9779 94522.43051 5407853.768 5027176.111 1850500.767 2001336.094 3953085.249 3985758.494 4765930.297 4895414.431 16387667.84 15800013.52 1824751.249 1698554.805 1728599.646 1835194.885 16765.25398 18090.01594 16782.44601 21725.2904
Adenosine diphosphate (ADP) 11388333.42 3767528.403 15457823.99 9079657.789 9629939.692 5333198.82 1342056.088 9472895.679 11482143.06 6921057.416 2896073.287 4367204.146 2955906.959 7248670.527 2325179.699 2565776.263 5146787.505 3485689.668 9678739.406 11097379.27 5846000.206 4170665.137 10234277.48 4447920.734 10923552.93 2372981.596 7893166.73 2953583.827 2450698.266 10205876.83 7252036.542 3101429.09 3806229.299 6615628.653 64756.03606 160756.7193 35397.34168 35900.6834
Glycyl-4-hydroxyproline 11841871.61 11993930.56 10208869.07 10149349.34 5965259.681 7163617.179 9287883.21 9098629.422 8067920.055 10520151.33 6308256.946 5583522.006 9507876.638 11244923.04 6779501.855 6410350.857 6716005.006 7919866.059 4039656.065 4746063.633 12970724.36 12068476.61 10977609.24 11217281.09 11644190.93 13683094.49 9638682.798 10495290.84 16300571.39 13116571.06 8242963.934 6809660.919 5848045.475 9069449.286 201485.6188 91028.46752 78330.71917 104068.0093
N-(Carboxymethyl)norleucine 5438791.034 4487907.53 5576813.38 1675355.704 1535935.101 1067317.166 4450861.137 4318190.901 6237896.208 2138236.452 3327696.876 5473739.368 3546356.879 3141451.958 7711192.654 5859378.558 4477596.549 4367138.748 1309072.728 869432.2049 9619703.404 7596775.387 6498273.287 14449944.49 8727688.475 7802924.961 11941469.42 7460903.329 7902086.004 7415439.48 6179394.686 8512824.182 8374593.51 5900435.58 46980.34009 117231.3939 99636.65328 40789.60723
(4E)-2-Amino-3-oxo-4-decenoic acid 1918821.819 2025862.834 4323970.051 4396896.801 1409657.429 1368226.343 7537573.725 7484695.743 1691844.305 1261345.725 3629785.319 5704025.45 12954906.76 13439775.76 5465278.093 4996640.07 2149706.911 2076437.742 2445778.04 2401535.28 3731636.948 3724475.741 5710035.868 7082167.665 7673255.92 5861334.493 12191825.7 12678758.65 9148240.013 12491087.29 6863815.662 6985105.565 6741179.524 6947683.125 49933.25297 51542.22038 63828.66742 52400.3877
4alpha-hydroxymethyl-4beta-methylzymosterol 490590.452 499354.101 10683402.88 8443913.037 2983235.263 4885021.702 7449635.786 5715765.714 5184921.61 3267266.567 472932.6785 481511.2957 755865.6912 3966015.575 9233503.033 8090185.817 9879614.527 9997289.626 10716507.08 2232636.525 7763381.25 6087373.013 3010104.801 5129651.438 9540481.086 14872161.85 18621138.97 10211193.87 10116212.55 11440010.6 464596.7708 7130994.19 7130994.19 1380408.371 420885.7281 7746790.067 8990393.099 8097887.737
Thymidine 13224345.58 11938567.37 11979335.8 10970111.49 8270391.922 8994906.853 13401131.16 12633042.49 10187636.92 9860688.069 12225332.55 11800071.27 11817746.4 11700851.88 9111561.785 9440829.707 9485508.713 10020314.7 11941092.04 12368218.58 11541404.18 11370693.31 11301104.2 10965552.23 12788667.12 13681540.18 10780951.73 11299430.05 10129701.74 9755438.671 13067292.13 12334579.28 13050565.13 12843087.92 58308.03761 44406.12209 80469.07963 58515.18605
Acotiamide 8297566.582 11896221.25 2549359.594 1520367.52 9152412.827 10304860.66 9933371.216 9035404.461 10139010.49 9391780.045 15623421.81 18033673.05 12276967.73 10324266.68 11194612.12 9813462.857 8633969.487 6258825.126 8896655.771 10122219.49 7529689.467 9922437.367 8563915.824 8259582.707 10531672.99 9179310.48 8372189.962 7519594.636 6973378.006 7167246.443 7560524.088 9783601.312 7586950.817 8464875.301 116550.7203 38888.03681 29768.45981 27689.087
N-(3-acetamidopropyl)pyrrolidin-2-one 343038.0007 178544.135 474760.6048 458273.1259 315405.1013 2851459.293 3885985.277 3764870.476 7670179.033 6737152.53 893062.862 796651.5436 7934773.735 9614089.548 5615754.526 5540192.151 5622417.254 5434681.723 474235.6167 2896075.536 5341695.769 6409255.774 7977120.822 7170730.79 12034982.94 12786513.69 5428234.807 4652747 6002823.95 6069150.347 6326583.953 6830595.883 7169751.271 6312086.348 123876.6645 157636.438 169260.5587 140758.1126
Falecalcitriol 5767207.115 6022803.743 5852545.79 6226912.568 6824856.848 6967256.116 3179730.177 2446264.113 7575987.223 7788459.284 8826570.956 8788548.428 10677225.18 10492389.87 11533648.53 12874745.87 10235127.83 10494511.6 5131503.976 5352808.442 170943.1646 289504.9177 3635439.964 3754278.996 3349740.1 3775434.678 5776116.567 6196231.588 6558624.875 6020680.34 7755852.568 9203125.947 5854649.64 9231872.089 32528.02356 65174.78623 28742.08633 74853.93731
Leucyltyrosine 3960223.734 4291199.094 4124817.356 3912019.741 4801231.923 4717201.28 172726.6819 98198.35589 330076.8838 337258.2662 12652862.45 13105908.06 12794989.99 13238157.53 15706604.43 13903065.17 13416289.44 13170758.43 484910.7046 537672.4902 108452.8865 156855.3657 324589.0837 208078.9947 99080.72163 103159.3061 157818.1119 181367.5596 263017.4348 445320.5965 8516704.854 8516704.854 432594.3296 315777.5755 18991.24422 23443.73274 40065.45444 38096.71984
Desthiobiotin 3760489.963 3911473.003 7736513.695 7310056.852 5761428.055 5372617.202 7482559.815 6974098.92 188424.6558 185270.3906 6391033.21 6506644.443 5088278.217 5299189.345 9093521.32 8820917.567 7463524.197 5642474.525 10963007.09 9650911.55 13494147.94 11980967.56 9284967.122 9930021.86 9157273.651 10711347.85 8015011.515 9578287.474 8311977.028 8553038.389 7554026.099 11302529.35 8710849.11 7815478.491 78011.96651 47467.89853 75852.40852 83002.48656
Levetiracetam 400230.2807 387211.6764 282737.5446 261938.3492 198865.1329 333299.9028 5059933.249 5263960.456 5506831.267 5538192.869 267179.9526 263447.5035 288745.8094 220648.8277 15669849.75 15768423.85 12649306.25 12015264.67 268056.49 12034918.2 5964410.727 5671289.642 6569941.934 7514329.217 5298484.663 5730007.346 5893638.503 6004695.643 6972645.439 7479091.725 522405.5203 9855596.225 10439295.1 9921567.627 180673.5885 123118.3015 127934.0531 82966.0089
Tussilagine 3088446.649 3253602.615 791281.3383 966448.6332 4512110.871 4292576.956 1219710.209 1391482.212 2699946.524 2702366.136 3473817.667 3423366.467 9005852.848 8698482.071 2398815.966 2263168.604 1169532.129 1005862.684 14681700.14 14287231.99 1112167.728 1123758.478 1417171.796 1424170.333 632370.4639 542603.8974 358907.3031 317038.7947 940535.2136 583155.7995 3197768.495 3364377.389 3195193.629 3247843.519 47900.72853 57730.36932 27276.0722 78765.73401
IN00260 34205.69979 34893.91205 79326.27412 68336.5928 39272.31755 39841.86969 1162173.188 1009771.99 80151.16205 87512.75537 454038.9566 477726.344 79169.23425 57696.26801 76022.06779 60495.43135 405121.0202 402627.1935 80516.28164 104159.6836 5280782.609 5358606.555 1918238.239 1952422.051 3721458.742 3842381.886 4653978.934 4557168.355 15683374.02 15702981.12 1742343.791 1697114.909 1693245.803 1753704.138 16205.77653 14728.4583 16529.99428 21688.03266
4-{[5-(6-Hydroxy-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl)-3-methylpentyl]oxy}-4-oxobutanoic acid 816400.7394 910637.9727 2654526.415 2727300.266 1664299.058 1691943.091 1546859.331 1769949.935 283525.3864 292885.7859 7404184.659 7609660.779 377022.0871 366010.2533 367675.5624 343790.7721 1979233.064 2050560.789 443341.0244 437489.3109 10617241.61 10853161.54 13188208.65 11703052.1 8017150.281 7918203.833 14673045.84 13464228.59 9628093.285 9571920.241 5569792.595 6324466.35 6100492.392 5548419.481 74384.45677 48518.96806 52297.75553 67179.15088
2-(tert-butyl)-1,3-thiazolane-4-carboxylic acid 9565730.571 10421076.25 12639347.19 12519925.14 10350736.11 10491875.89 7354789.871 6990150.8 157862.2106 4976041.342 9992811.619 10386705.91 13260035.32 13791714.82 12885612.82 11815796.43 10090649.65 9958341.992 435469.2955 204101.796 10744214.34 10479602.61 10312862.33 10852248.06 10678205.8 11229682.88 4897706.975 5140189.832 9416435.462 9355157.626 11556059.23 12039685.58 12522358.64 11425555.79 93665.96004 21532.21853 90094.31401 33362.28324
Carbenoxolone 6326591.168 6006287.754 9481374.851 10061435.97 8151240.796 7810555.98 5718590.977 284287.1804 728364.4664 979866.4552 2373043.757 2445269.204 3625187.192 4142270.487 2868907.616 3616062.523 5468095.125 5152081.213 696732.7852 522080.8399 835069.5069 558972.1817 917036.6814 656807.46 9423685.787 1196283.669 939554.7677 685153.301 1023438.291 767073.3636 9112978.164 7480603.049 7974266.695 9707080.156 29397.57732 430927.7742 414312.9732 106800.8422
Leu-Leu 6486087.228 6541467.475 5946833.701 6380908.35 11987409.57 12685694.9 10969378.9 11321147.71 8555483.009 7608771.124 8917669.084 10204160.41 10251156.21 10769825.38 11744138.42 10387059.44 13246708.45 11836858.11 8895043.392 8677411.502 7902042.922 8551194.673 10470773.8 10495870.72 8065248.187 8208789.192 9224187.886 9041997.734 12256698.75 11773989.43 10251273.37 12196961.44 10575185.49 10822594.53 25044.06516 25663.73876 26481.09666 21937.67858
ZINGEROL 7795416.057 7827336.924 8014466.458 7906930.532 5068683.718 5335873.719 8309176.5 6273868.383 9006934.69 8983491.75 4764967.524 5911998.743 2994130.967 2935409.357 7608771.989 6557094.339 12622269.26 11876919.48 9167341.286 9445333.158 13109295.08 12991634.1 11036759.95 12016865 8429017.51 7934608.662 9840888.879 9072668.594 5998187.835 6153026.296 10571303.09 10777298.72 10643258.04 10611993.09 1596302.771 1747771.762 1697596.665 1655380.991
ile-met 13384404.42 3683225.827 3001941.094 3253082.758 2945796.878 3342593.077 56664.49992 263446.2217 57601.97285 132955.3886 8716077.217 9419821.635 8296343.13 6867225.153 9040682.566 8042338.211 6498538.187 6094325.151 55643.36254 258382.9039 3928476.971 3071168.213 76772.01245 67068.92181 76514.11487 180736.9758 59269.97076 233735.1218 159540.5523 121678.946 5545025.932 5545025.932 69034.48678 98727.76312 40380.33102 36930.72156 26521.35473 25426.49645
Pseudopelletierine 6257988.432 7557021.204 13027330.85 11990074.45 6362479.597 7566885.871 4296772.576 8258146.874 2355363.184 2054735.141 6780912.637 4821340.048 7914794.876 8001687.671 5474905.756 4857888.02 2776187.927 1986359.468 2727238.344 2457514.64 4721341.85 3293778.69 3564978.316 3788497.454 3812557.984 4008965.38 3852853.987 4326835.86 7540912.304 4469938.193 3447277.653 3549152.471 4534610.246 3115584.679 37431.13479 24948.97908 26721.99638 109099.2402
Crotanecine 5596313.009 5833509.779 6062418.721 5591603.747 2698118.8 3148261.279 7742389.452 7361120.531 3601370.373 3822063.483 2118697.992 2830453.445 8212642.247 7668511.149 2252302.547 2225621.705 2449653.6 2418337.11 3769762.387 3504098.192 7629479.23 8061624.543 6163852.912 6927935.843 7285658.798 7068320.561 5232377.016 5163274.414 12841130.89 11445109.79 6405389.663 6488414.409 7215625.961 6169718.799 157698.21 160018.8554 273697.4302 108077.7814
Pyridoxal 11911388.92 13231934.52 8680762.18 10199376.91 12255452.54 10839421.72 8184182.542 8179321.351 9533800.304 9135711.985 9158829.731 9493953.791 12209747.06 12639378.42 7077681.734 9475348.338 8234683.869 8328113.922 8759129.109 6871078.875 7165224.885 7743263.454 7662159.135 2734233.49 5392932.262 4213493.719 6293530.544 4126055.452 6626039.603 8132734.243 8739738.066 9576368.856 6901634.665 9602898.191 332995.0367 290289.3905 430959.2448 460530.9802
Tyrosyltyrosine 4224418.307 3998924.886 4395905.13 5031390.004 4273549.564 4277676.687 5751593.781 6108390.549 7224471.472 8107883.351 10628508.2 11004729.08 9467449.501 8879187.484 12813954.81 12238820.71 11737821.78 11844075.7 9905937.715 8520349.153 3968394.033 4251291.766 6099550.064 5849352.872 4694574.795 2780924.739 5899942.145 5778770.022 6298243.851 6882570.804 8422894.519 8001598.816 8931728.595 8108896.915 26904.6515 25609.33142 25228.28197 25814.80316
2-hydroxysebacic acid 1143616.633 1130963.384 2673843.055 2389944.542 1139214.231 1136728.772 11063123.57 10381093.55 1617991.621 1482186.872 898393.1325 832287.582 3121910.721 3204494.747 1284144.926 1121065.635 1717081.683 1891230.896 1113600.622 1051831.818 6276428.769 6447993.23 8545728.254 8278530.457 9897517.914 8784421.058 3776074.197 3637131.716 12372018.59 11984733.23 4880299.013 4664319.286 5629444.622 4577671.638 82251.18476 364676.8736 162116.8072 60084.42504
123692 3434041.848 2931993.253 1400723.632 1737529.819 1753447.533 1658037.528 1807561.183 2065206.167 1979113.737 336137.9762 788783.1036 989483.2814 2918787.313 2441350.126 1632699.362 1456257.134 1520093.008 1076680.584 1282461.363 350961.7524 12702132.74 11341035.16 2191703.605 2332708.799 5166589.592 4448484.85 1979980.642 1872122.941 2343696.702 1938921.806 4885710.973 3417448.237 4836245.807 4444530.716 1325252.958 664097.9739 620643.3659 527027.016
glycyclamide 5008162.364 5058465.922 5645990.503 5482310.453 7856610.909 8172847.472 63388.84877 60514.89981 57749.99294 54372.27778 10130420.4 9744852.283 11356223.45 10363296.44 12194444.26 11202100.71 10295145.68 10261446.59 73845.91296 72378.04012 7959859.689 8185891.89 90546.64766 106701.0562 65703.38083 60552.32706 126777.5828 105441.6596 62807.72418 57222.91521 9746137.223 9746137.223 83980.8938 112263.0236 21223.37686 18650.94237 16807.62067 17709.81678
2377 8830414.767 8954355.024 4554802.269 4599133.964 11253955.24 9336799.306 6095849.73 5922693.391 7671985.572 7903947.796 7168971.851 6547997.409 6704551.956 6523188.231 6001793.1 4800085.048 4686025.413 5182317.698 5449177.677 6337434.449 10150115.16 10331627.12 10510265.24 10595166.79 10304474.86 10857619.23 12145905 12029335.82 9451769.085 10577076.67 8162790.233 9984101.258 9169872.661 8522959.687 792851.2165 304338.4702 196920.053 181032.7082
goralatide 265358.3794 728257.2853 455174.4889 565432.6216 591785.225 383889.8299 640155.4621 2251056.258 421301.0767 409723.3223 1482523.513 1474586.912 1939338.333 956406.3874 566010.242 652671.4952 805950.0264 862031.7966 1166211.007 1719084.71 723967.3662 944874.6436 923298.9197 1002227.077 392707.8748 480666.2622 532363.6188 321762.0977 232489.8105 238642.253 10019125.46 12303145.53 10325003.43 10605512.48 101497.1835 84441.22487 89401.18361 99924.20371
2-(1-Carboxyethyl)-5-methylcyclopentanecarboxylic acid 1494596.204 758515.7588 1931587.206 1591048.887 729475.3029 671541.4927 9377186.781 9289857.984 995895.0652 913850.0967 1128216.66 1028674.5 2093223.459 2070427.019 1526976.938 683582.0358 1134930.701 1131052.982 1226660.845 1469162.612 5427943.536 12588492.29 7066717.318 6977559.025 7834445.703 7543701.081 2771329.873 2522354.401 9950896.432 9496177.823 3680565.472 3437960.171 4613755.008 3331845.415 986639.3291 1270630.107 1147399.022 996650.7907
GELSEMICINE 10210804.45 10184618.48 6676353.183 7519878.503 4432153.062 4758090.717 5724851.052 6187391.252 6069398.376 6269628.585 5764176.268 5587691.261 4778539.995 5485380.266 4873914.443 4040045.151 8314327.215 7331218.47 3394948.6 3753427.013 12386143.92 10411925.4 11659612.37 11479286.35 12959904.65 12074434.33 10535849.03 10624155.53 8042261.318 9056484.749 8187045.898 11296768.87 9099457.823 8738641.447 36162.37191 37183.61114 37558.202 42031.56351
Anisomycin 11656969.86 11607608.19 3749627.223 4073920.288 12881033.05 12674883.48 2473253.826 2465426.308 3283539.157 3364403.471 11120298.55 12344302.32 1895968.353 1778275.674 1962287.785 1729799.589 5494150.146 5380843.645 6668367.367 5914429.106 1758107.927 1805341.021 1867495.918 1881078.859 68344.78826 74175.48778 63835.1964 69132.79547 651316.4873 61769.30792 4710296.166 4358827.682 4792389.545 4562494.046 24436.13699 22361.89255 21651.5711 20379.47884
Oxirane, 2-(6-heptenyl)-3-(2,4-pentadiynyl)- 265566.9949 238200.7536 177940.1627 177093.7672 137208.726 171812.4902 149970.2974 109834.9271 105467.7303 107169.8241 336073.4232 286351.6617 220829.8921 163043.1893 329803.5188 119297.1559 126212.2056 123491.9488 109156.0169 102835.8858 828714.6913 780055.8744 240617.2928 141226.4265 425156.871 143900.4437 106156.3283 103489.2754 99965.25375 110469.0464 9341336.41 8596303.285 8926230.398 9415894.027 41311.80836 136770.7824 69980.2105 97966.47015
cis-5,6-dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylic acid 538048.0422 578187.2957 3322683.725 310404.716 740722.6492 697998.5784 12158124.58 12266025.5 522760.9142 689494.1275 519394.5729 522015.8195 5378132.539 4557548.495 5251835.488 4626183.096 4221110.357 3355364.514 478715.839 492179.3082 6200307.207 5769097.274 4794479.672 5444315.026 6158080.978 6353888.555 7693105.264 6392423.866 5877325.477 10365910.09 4672102.904 4508166.178 4756913.441 4589274.252 621595.3461 587890.3585 44040.8895 75346.13682
2444643WXK 7225655.106 8633803.996 9740842.071 11860076.35 8658722.133 9071540.918 7755335.712 8415680.778 7325019.797 6767217.212 8383272.84 10801349.25 7245771.527 10007081.21 10639209.03 10322805.13 8732674.491 9145685.807 9013028.642 10514103.11 9406080.316 9713518.143 10713920.5 10247746.11 9034398.84 9271987.581 10029840.43 7811157.051 7870846.41 8055831.685 8178949.101 8835119.19 9231485.997 8008237.35 5854553.94 5366847.869 5857853.114 5510175.972
Cervonoyl ethanolamide 678581.7277 738692.4797 2377843.051 2432538.096 1491466.785 1502273.252 1467891.48 1493480.421 269233.2372 294512.2003 6628360.441 6602335.549 363979.2408 342336.9357 317014.0591 417548.5423 2071604.319 2227389.95 345529.1691 348782.6513 9742005.053 10031968.05 12313838.49 10562957.43 7556459.075 7811698.148 13128193.65 11721851.57 9515157.608 9146615.437 5161656.434 5844523.145 5942889.048 5015000.465 80687.72235 51555.79762 55353.40262 70756.22147
Rimantadine 6934259.434 6860396.979 9062516.577 8660711.89 11629500.53 11841727.09 6375429.308 6262228.565 5426820.503 5293263.603 1594083.69 1575249.703 5749782.209 5532165.305 2479964.575 2125903.967 7919038.499 7154284.522 2536377.119 2356790.929 7360360.138 7497902.307 6877726.114 6646349.45 7899195.872 7485928.265 11187115.2 10556221.51 10660897.45 10259224.63 6630922.418 6971578.867 6597419.591 6752755.037 44856.16731 23928.59395 25803.98105 28980.35609
indoline-2-carboxylic acid 6640105.638 7495586.027 8306273.594 7763676.56 6270312.673 6302280.827 6536779.499 7297635.945 7950059.293 8176438.429 7665775.716 7038264.483 6279250.602 7069177.344 5651695.409 6126932.664 7110101.962 7211399.374 6509710.137 7312103.076 8998468.726 6734296.042 9476799.369 9173079.094 7582742.959 7770163.403 8833484.621 8214817.543 6512361.834 8322979.699 10463005.45 7295476.505 9195147.521 10090291.71 108482.1795 107520.915 111413.1857 184670.3395
Methyl indole-3-acetate 272287.7112 334372.1165 35462.17794 33251.0108 65518.08818 83486.0355 306177.1498 298915.7524 696937.2326 759214.7977 562353.695 565852.3099 2268335.063 2235121.975 428309.1794 405644.0132 1881973.523 1738008.572 910646.7781 990922.9545 11793824.11 11300044.94 9866276.029 10300862.05 8016904.929 8668396.572 5941641.639 6185199.187 3255441.125 3229972.694 3883305.544 4291398.829 3963996.714 3978816.889 24380.48428 18214.7665 19467.46876 22645.88704
5,5-Dimethyl-4-(3-oxobutyl)dihydro-2(3H)-furanone 5646469.703 5927178.525 3701444.901 3183975.665 6502105.714 8719552.256 9841956.066 5115482.205 6345164.694 5073370.707 3070201.646 4110541.88 4425752.57 5553953.722 4260082.68 3038340.766 4223967.666 4553761.534 7729006.438 3433456.623 10537853.23 11449097.78 8696020.239 12056236.75 8030156.725 7828811.677 10233213.81 8201728.129 8198807.054 7809077.64 7128699.659 6364513.565 6694240.351 7105163.379 463612.8779 561913.6789 387667.0076 814918.0366
CYCLO(-SER-TYR) 101041.6974 58725.87706 2772702.636 96204.60543 189778.5126 4237039.442 3442676.07 3623615.65 1317977.531 1234067.292 94646.28205 152205.465 2921771.899 2963396.101 1467830.536 1370923.725 1307869.04 1237094.097 1977301.982 2102395.106 5926092.523 5857049.584 6191716.624 6258380.799 4562696.987 4679424.309 8405027.503 8139355.527 11934539.14 11100148.37 3965618.047 3961097.974 4000074.304 3952184.886 19660.82175 18762.47241 19949.79997 20445.58853
Bamethan 6519516.556 6687042.017 10618623.56 11267160.35 8818744.112 9092769.323 7803428.47 7607245.118 4995213.13 4702256.868 4688323.44 4482489.785 5291789.395 5480618.741 3157493.678 2878308.886 3299710.362 3264740.74 5203327.674 4966720.416 8120878.073 9273762.624 8576979.147 8588349.542 8441822.264 8390038.547 5312583.358 4369533.324 6983752.362 5718163.119 1544676.698 1783578.565 1595935.29 1599936.9 24320.98462 76941.15655 55129.40395 85229.70694
(2S)-3-Phenyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)propanoic acid (non-preferred name) 6895163.566 6330888.404 5612332.354 4922479.235 4567567.968 4323518.55 4943026.742 4881763.826 7493278.918 6546686.833 5604039.201 5971399.23 6667281.03 6606675.617 4844733.67 5045056.739 5665084.047 5312272.982 5146545.484 5968269.586 9613962.8 10501301.29 11656724.88 11010638.09 7491723.184 8253328.632 7035710.721 7164338.619 8137787.448 10005915.17 2952376 4163045.357 3398360.265 3238436.259 114942.4916 96673.11602 92117.58877 89792.2014
3-Methylcrotonylglycine 570505.0278 465010.1567 6543170.768 6364564.932 1824511.696 2246326.799 10680450.79 13022381.68 4966377.401 5030121.621 13549425.81 830783.4986 624027.4737 16838539.58 8328251.644 5658035.618 6063836.454 5319645.796 4128867.797 4029195.892 7018739.63 11402547.38 8087109.635 4195261.497 8641809.455 10039441.96 8845542.415 4734198.025 7940593.61 6046732.326 1670658.607 7872925.759 6335375.222 7631217.455 848531.4058 60755.76105 498450.941 39381.73647
lycopsamine 78032.32309 113072.137 92161.11508 93035.01948 1320781.332 86474.41501 4027968.332 4350453.567 2540022.638 2504248.86 94163.99498 149471.8544 205462.8727 107752.7662 133738.832 110405.3364 105329.7369 124804.0538 1823467.343 2666641.243 4291608.378 4375980.201 3572893.543 3680808.25 11007511.42 11522643.34 7884692.619 8055450.52 4488784.846 4660373.055 95469.97907 110820.7916 4596982.659 4596982.659 33763.93706 31515.92914 30382.70304 62420.74852
Acetyl-L-methionine 8528882.939 8741378.133 5991961.417 5704007.864 6680697.255 6496490.265 4958128.945 4894761.878 14225858.99 15819848.01 3364198.879 3301047.106 2937380.346 3280849.593 4804938.137 4926176.368 4623652.028 4613041.284 179647.696 4862578.771 10251839.68 9436273.332 8358294.625 8208053.345 6887891.743 3006731.664 6357180.701 2427051.073 426778.0792 498365.9697 5931699.998 6889929.866 8666226.557 4262688.187 27880.3471 42962.3077 47377.70398 95971.87345
Tyrosylalanine 2987105.09 4938830.024 2438666.899 2331403.058 2959332.24 2915903.643 2689317.184 2643483.936 7707961.848 5161973.863 8026400.13 8647066.9 7846954.77 7322824.714 9834667.838 7925105.972 7954327.641 8309353.912 5558176.305 8604708.918 7602358.073 2594603.073 3708579.839 3993694.992 2380050.819 2841372.506 3615176.014 3639722.613 6155499.356 5167924.175 5511073.892 4665203.251 5264419.383 5514181.528 18572.07582 21449.9105 26984.91112 37852.02481
Docosahexaenoic acid ethyl ester 2101349.559 2099987.098 1671686.799 1909335.973 3867472.265 3153343.084 1212329.44 1175976.381 1661021.946 1515227.079 10413935.64 9427731.573 1072438.211 926235.1196 1854019.979 1563383.133 1540283.551 1553423.738 892289.1719 695007.7518 8402177.009 8345466.272 6829252.192 6528848.932 2509602.627 2294389.255 6708853.684 6789698.072 4598445.619 4559231.699 5202659.74 4072870.57 5287478.075 148417.591 45616.01596 119234.2676 90272.74765 116438.548
N-(4-Methoxybenzyl)glutamine 6986553.318 6579006.311 5994205.21 6822591.823 6619382.406 7203209.418 8568551.56 8773954 6963529.647 6428883.448 7967109.67 8358132.08 4985688.421 5213931.951 9434474.389 9017114.157 8701732.544 7783215.627 9661141.423 10054559.26 6380270.352 6437288.011 7822107.119 8164449.35 12685162.58 10241744.52 7362674.271 7273212.65 7467020.137 7247312.262 8693608.938 8365916.768 8585028.035 8669135.146 33042.20073 33769.45298 37414.18456 49422.36021
1-(1-Pyrrolidinyl)-2-butanone 8224333.036 7907459.035 1974482.028 2045747.649 10734181.64 10777161.56 1422558.133 1554456.952 1210608.259 1144844.741 395333.5307 501151.6659 1140555.278 1071077.018 554076.9036 483607.6443 624822.6947 528314.9047 504383.7182 511651.0846 1600870.182 1636127.986 1825070.325 1779217.247 2208162.146 2140818.805 2051484.006 1886520.799 2559352.17 2510936.407 1316705.501 1573384.385 1295212.381 1404310.342 157058.7904 127362.5547 178274.7009 94056.86645
Vanillin 8904898.739 8355720.545 8879017.808 9244090.607 10100343.12 8779313.655 8468441.508 7687459.04 6673201.891 7021690.771 8451030.313 11942050.45 9062736.291 9068240.387 8004843.429 9385351.769 8003012.434 7750245.916 6746615.274 6947643.993 8164247.93 7953393.461 9938608.555 8274692.143 7739904.141 9601935.715 8468023.542 7917324.852 9277708.455 8169447.754 1042314.793 1030007.443 706941.6842 1134840.457 193379.1544 278846.4806 270458.986 185567.9742
3-Indoleacetonitrile 10167888.03 10705102.73 9878531.187 8762598.893 10174070.96 10418752.94 8016732.556 8892497.971 10104110.98 10579090.32 10245482.69 9599175.24 9282848.659 9406140.914 8875782.468 9046466.933 8635396.786 8500189.908 8358010.023 9448141.039 9824806.91 9552863.396 9042404.409 9259038.305 8700959.144 9365735.116 8669629.258 8857290.732 7632265.771 8126844.537 10427559.27 10701680.05 10491573.25 10504362.81 67686.7805 60945.31888 56514.04508 56926.34789
(1R,2S)-1-(7,8-Dihydro-6-pteridinyl)-1,2-propanediol 2602138.143 4960402.956 225573.9195 226174.1712 3742269.371 5398484.879 2409217.437 2307831.333 3818675.235 3827186.126 2163950.492 3590865.129 1891696.465 2050532.751 1820583.789 1720633.907 2515525.844 1853061.243 5526127.674 6095653.028 10997190.14 10844240.95 5925348.022 5487360.42 10404856.34 10767828.06 6694254.034 6634387.3 6449290.491 6329403.776 4677216.005 5203581.876 8239820.218 3549670.359 248475.5083 221111.8486 292628.2385 330968.5205
Veronal 8870159.536 9829586.312 6724756.187 7626067.274 7613109.432 7595566.758 7626870.045 6579509.614 10796291.91 7808729.866 7981953.285 7716524.61 10769726.36 8826267.055 7201163.804 7088400.576 6654932.971 6375579.316 6217023.042 6735563.443 7018109.108 5320626.774 7051641.173 7405937.571 6216587.289 7068240.885 5572392.113 6687286.742 4993126.675 5950877.634 8432069.152 9516468.729 9126935.435 8578987.004 565764.3306 100459.7021 97034.55726 403831.7287
MFCD01318772 963349.7261 1079650.166 2434569.558 2577963.409 2094536.216 2233911.268 1722893.358 2183428.925 555684.9002 568109.0937 2196350.802 2320751.906 2502438.693 2513028.097 2158228.753 2063289.036 1969680.03 1518042.704 3254682.222 3394160.858 10950672.2 9800943.283 4835268.355 4965553.854 4674609.524 4278605.014 5584318.123 5592094.908 5957708.482 6300653.156 3987217.814 3673549.336 4003238.624 3878844.969 26468.14797 25269.82997 61121.4819 337759.6905
5-(N,N-Dimethylcarbamimidamido)-2-oxopentanoic acid 9055331.692 6822664.944 2873358.591 2800652.394 2847136.941 4112602.863 3434326.336 2559259.531 3267746.19 7219676.536 1420276.97 1779515.42 2676244.748 2686821.623 1981540.357 2815174.306 3548690.997 2964593.403 8582707.796 8650670.358 3361059.939 4588052.478 4654298.575 5502234.606 3223742.966 4463681.616 5795255.001 6571485.667 1619499.934 5705138.164 4905212.66 7718824.754 4069780.141 6020350.202 53862.8287 457114.3934 58164.62748 75970.79218
Decanamide 7256515.396 7387705.133 7341516.89 7368201.863 10180745.03 10519459.81 5273478.739 5263543.647 4470796.115 4661939.697 5712194.809 6052400.755 7540070.897 7732111.37 5538589.82 5273904.897 7500645.425 7046458.309 6057065.936 6145043.631 6537790.257 6428782.196 6688365.465 7057063.681 7427552.175 7105828.959 6042344.807 6494936.624 6482998.79 6755587.414 5499032.293 5363898.977 5479710.253 5463904.75 1104862.702 1568621.206 1247984.712 1221612.595
Alanylclavam 3008877.194 2890819.384 5398388.708 5361828.069 2701798.947 4258307.747 6268821.847 7060963.992 4084805.139 4076685.736 3270356.209 4838240.368 6140179.298 6419720.12 7383496.384 7659520.554 9165572.749 7668578.108 3931532.453 4116276.255 10736083.84 8374034.421 10158326.65 10956984.75 6841181.182 8087993.914 8021765.903 5527460.474 8217862.278 10451654.82 5401142.768 6490237.76 6419097.333 5377757.669 149626.32 111632.6758 154581.174 139301.135
butoctamide 3436926.832 3717249.927 5132673.108 5859081.052 3598733.204 4370429.443 10766904.24 10354786.01 3407806.962 3343563.655 3251665.574 3320239.438 5542524.326 6108741.238 5114716.544 4472535.443 3882911.192 3794687.734 2411166.383 2266429.992 5186564.048 5671279.241 6519350.809 6814110.283 7216138.634 7907224.741 11229480.28 11046403 8414833.979 8239396.413 6970645.089 6170160.933 6699534.321 6953901.491 62187.53324 107871.5291 126218.9378 103385.7605
Shogaol 996153.8075 1123705.816 1930117.591 1949953.797 1755154.989 1771017.922 1800430.552 1717795.19 2602293.644 2479478.726 757047.8617 852288.7963 1611706.556 1507076.997 407589.9058 395122.7354 716249.0682 671947.613 3752431.252 3831880.904 10531670.82 9641269.048 6374060.104 6450293.214 6874648.114 6674094.277 7065813.723 7115771.566 6241088.387 6410465.189 5280670.899 5636426.102 5265030.352 5388485.29 73451.96326 87417.43178 78100.06479 62521.91752
NP-020014 10490976.59 10498034.37 5139215.352 3937572.688 6720071.21 5054327.356 6306400.697 7364352.985 6780796.636 6141395.022 3037037.458 2968728.908 2240047.29 2252818.2 3380614.16 2958974.926 3426161.076 3370268.255 1797346.83 1990953.455 1749568.761 1534018.483 1931997.882 1945481.452 2351712.86 2206640.151 1970450.838 2173726.933 1892813.506 1822088.601 5439552.658 4384387.939 5109071.536 5203902.98 53357.33371 69418.82936 19019.31897 21645.57229
2,6-Diamino-4-hexenoic acid 8293295.523 6764559.212 6413921.511 6233487.819 7511622.341 9077404.037 6054692.796 7344197.609 8280266.043 5930166.753 6281585.895 6252524.855 8834781.028 7927301.75 8361482.121 8450749.752 7561064.713 7948398.542 7094951.032 6438320.949 10549065.24 10599440.19 10169823.86 8773224.565 9407712.564 9171572.302 8206385.541 8159046.842 7710629.072 9409450.715 6691864.944 8615852.033 8107507.469 6941493.903 2675273.969 2503266.29 2131731.921 2283210.001
N-(Carboxyacetyl)phenylalanine 8602388.325 8621176.835 8589977.18 8770353.946 10399683.02 10485050.57 4552249.611 4486857.146 94685.54025 940516.1359 3475151.938 3505174.236 5750399.135 5943220.776 2654198.341 2301890.397 3126206.112 3059648.735 81785.89778 72269.89392 4263427.915 3973887.033 3938350.48 4098583.643 2632078.878 2367562.365 480997.6778 63088.18097 826947.0197 58743.88295 4363251.628 4578500.375 4528381.643 4377779.327 24093.66443 23757.17076 23834.90882 23277.38974
11-Nor-9-carboxy-thc 1691066.648 1672998.158 45779.30684 53298.93387 390533.8543 372658.723 117593.7535 99234.27702 1404917.73 1494884.62 8630910.784 8692073.133 54612.21934 83508.78734 528592.6562 477984.7316 107386.4418 89491.71211 918513.5859 985166.5797 52538.43113 59436.6947 54130.69896 60660.26825 57941.03694 65060.78871 63203.97968 66169.17512 66528.46451 71901.51506 1901725.703 1776888.999 1827667.996 1907204.244 56977.79477 46443.42942 45853.51242 63837.54861
1,7-Dihydroxy-12-methyl-13-vinyl-2,10-dioxatetracyclo[5.4.1.1~8,11~.0~4,12~]tridecan-9-one 5890918.77 5749211.046 5437605.631 6296297.178 6115234.246 6173500.511 4787791.544 4739266.897 4544231.401 4432981.135 8329657.425 8099276.032 8312980.779 7918053.385 7184967.992 6333119.636 7385363.538 6939642.36 7098294.72 6650554.212 4846902.641 5165550.33 4395901.003 4741298.058 5192197.988 4598795.168 4773363.557 4675572.496 3995805.805 3753349.471 7507721.179 7386801.266 7406860.836 7533925.17 1418295.405 1352098.436 1464833.985 1370637.784
Osthol 5937589.44 6290556.353 6697875.397 6877640.027 4380227.042 3817508.447 8102885.211 7980018.362 9408233.966 9747023.388 8452472.844 8768808.652 8781440.567 9025715.823 9722519.07 9198759.662 4991767.234 5224332.848 6748663.805 6771932.16 3535573.542 3248266.663 5039191.587 4958876.031 6561752.397 6507680.096 5596087.484 5601351.955 3928672.61 3754953.442 8100829.005 8453838.368 7588043.433 8438695.765 38173.36178 22311.40665 41737.97837 67849.51245
4-[(Z)-2-Aminovinyl]phenol 3063329.981 4107097.074 2843184.307 2890923.565 3469291.82 3220464.274 3393677.758 3052071.92 5229449.897 4001044.37 10235463.4 9843167.878 8978071.22 8781877.664 10329004.91 9891809.173 9038878.752 9229000.081 7658433.913 7909943.476 2800072.769 2933475.878 3823343.591 4016150.622 3857638.093 620930.1081 4706482.679 532788.1282 3649303.982 613067.2144 7109444.433 7088826.508 6893743.013 7173281.917 128402.7635 198757.8657 24649.95954 232239.9389
dictyoquinazol B 115114.5256 154382.1999 88036.12746 218960.5345 84229.77485 206794.1386 5211540.335 5312200.617 7433303.644 7533654.703 392824.5399 92934.68023 313381.5417 120612.1548 283041.96 389822.8067 295200.11 345979.7218 9653260.848 9421093.391 4639207.357 5071776.457 5728498.546 5520215.6 4123920.947 4214814.004 6300680.572 6402397.931 9434911.834 9169152.357 169860.2429 176292.156 9507041.31 9507041.31 23035.97945 25422.51545 34788.72874 32017.59774
5-{4-[2-(Methylamino)ethoxy]benzyl}-1,3-thiazolidine-2,4-dione 2712015.439 3545319.09 6037364.526 6049730.642 4664675.504 4753762.748 5229365.959 5291557.591 8919580.582 7834472.473 1188897.198 1047528.254 2598611.543 2575739.611 1930319.323 1703546.018 3833910.509 3429303.799 2701619.739 2436810.082 6884586.459 7081699.739 6831467.689 6874281.618 9142249.766 10074391.15 6668178.146 6820805.397 3790532.668 4034070.08 6646732.984 6958185.642 6755004.081 6719290.171 25427.20138 25478.63682 24528.37714 26207.65133
3-(propan-2-yl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione 63565.84611 65433.75636 411646.2335 457367.1633 435787.5081 77776.31339 1761694.668 1716905.436 7285713.4 8034768.757 135460.9269 2347749.191 77142.22535 105992.773 4427129.029 4957624.486 4056179.309 3879979.319 3204075.579 2819475.563 5823651.62 6474160.329 9940362.357 9792128.71 10428034.47 3350370.186 4109340.682 3655113.103 6260190.512 6317680.945 3814663.583 5268272.186 4180303.202 4140216.669 24615.65592 23979.02152 25859.82504 25815.36344
p-Hydroxybenzalacetone 193472.4849 280380.2455 272972.5587 533206.7365 750555.3963 849615.7284 779705.8122 555800.9317 865341.5583 978100.7213 192355.2145 376551.6197 282121.366 1650448.205 750340.3778 669124.7293 444504.2549 543295.5181 548484.3273 802705.2763 2454040.647 2769539.963 1088127.237 1000049.98 10637794.63 6889201.529 756745.6925 867090.2845 1399802.221 1358522.38 188920.3894 1410285.636 1371475.319 1422644.959 202698.4416 120751.1363 105228.9861 151649.1169
phe-gln 3587234.899 3645381.27 2726309.132 2790844.469 4093295.42 4386841.529 4365365.307 4275195.526 4609940.265 5577628.059 6141533.056 6535486.107 6230529.801 5636250.146 9526835.987 8562070.029 8380585.35 6674022.52 4709438.462 5074693.531 3610188.145 3876731.716 4664866.995 4396148.115 3404018.623 3207131.82 4679340.378 4807310.866 5178592.887 5658898.775 5865116.018 5906018.553 6226944.393 5732134.331 28113.249 28534.92421 29416.83375 33075.02255
fepradinol 4864447.198 4956141.818 8845616.919 8500309.816 5304864.626 6082701.644 5538211.088 5423939.582 3282147.869 3562460.298 3053537.925 3339442.816 4086606.65 4257526.104 2483529.904 2379490.272 3030643.502 3216901.801 3538000.248 3268425.522 4643338.728 6191356.813 7229453.442 7075257.379 6834405.638 6187658.652 2754634.835 2781938.978 4650662.03 4934802.861 2616225.851 2685996.4 2535630.464 2670956.594 55776.58433 49799.53567 64068.33823 91440.90188
S-(1H-Indol-3-ylmethyl)-L-cysteine 6945503.189 7315782.775 3989107.941 3692923.522 3648263.853 3437130.325 4179220.744 3888350.278 5189824.641 6612822.519 1637642.078 1628335.154 463522.188 490960.4107 4278989.816 3900603.946 2646582.751 2782857.523 3354709.666 3056662.104 8966802.514 9587433.333 4057041.291 3446790.971 7488823.027 7299524.241 2483138.57 2449507.639 5822803.651 5711670.246 4739854.008 5234598.545 5089947.94 4763747.415 20562.18768 18496.80765 18874.1643 20500.7146
CY9070000 165729.6999 177358.4217 188231.6649 297145.1587 224435.2833 202598.8432 95273.91497 410382.3278 529334.4861 598394.8315 163448.4899 219608.971 109497.506 253555.898 167851.013 435228.133 200912.9791 203033.1045 528633.3424 596458.2905 7563107.082 7358722.577 4913725.386 4817675.592 9605438.632 9842940.196 2099206.701 1959844.116 5366980.629 5736524.427 2034697.163 2445237.438 2141497.529 2124728.422 163932.1124 254047.7518 413042.2448 596019.7383
Methotrexate 3061305.927 3295035.52 7287019.055 5090634.04 6246062.615 5832474.7 5761282.403 5193826.925 59224.75928 57210.99932 4618287.202 4169249.28 4412046.197 4755633.181 6871539.969 5118810.039 6316948.801 5126915.088 4778673.637 3536209.551 4388981.481 5956022.867 9432909.211 5352120.045 4874827.751 4968868.369 3867224.061 4081129.379 3199928.068 3619712.288 5504542.411 4613962.473 4113494.253 5565351.228 50314.81295 23779.67738 23703.22595 24250.00657
9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid 196778.3854 169275.8661 512105.5918 538763.695 368731.2275 453781.3907 590705.3276 891876.8968 365105.2698 220270.8573 1801578.373 1966537.644 639459.4999 658058.9443 412423.0295 366507.703 1140626.501 1069045.896 2007828.624 2258324.657 8423979.498 7325558.041 5032076.536 4703163.321 4535890.659 5935899.472 8230030.802 7878113.101 10697916.14 10821283.79 3072796.98 3192965.844 3011898.556 3133238.915 107294.2519 65887.35314 70680.15526 93775.84902
PEG-4 9270659.637 9024317.987 260729.4302 197512.3883 10621935.41 9926414.94 261537.4982 167912.1732 89545.65495 185892.343 292040.5608 263520.0681 332751.9595 215576.6453 226539.8494 289007.0555 246143.9668 297284.8228 165768.8628 194355.6689 246178.8255 7592983.767 265878.0033 229457.4572 167636.7398 232748.3923 91675.96329 194928.0018 219664.6089 262320.3231 871847.5981 1018084.128 1021264.62 896068.52 224530.7365 179644.6119 168830.9758 18307.879
Nitrosoguvacoline 1144308.38 1111269.687 3664737.534 3845082.502 1717974.551 1660187.655 1340060.61 1288270.623 48199.25648 40201.2515 4288978.536 4126707.133 2787882.489 2941467.351 2936644.36 2666616.094 2823104.538 2757106.06 8055617.955 8427074.015 2370617.853 2432636.373 1618125.957 1592894.966 1896202.379 1778709.284 1529728.46 1497599.898 985052.9872 1040669.646 3101361.588 3231717.34 3130051.161 3144314.41 41381.99106 45118.79399 42628.64666 17573.60936
val-phe 380131.1603 246757.1694 309987.6119 174377.5396 143282.6385 232801.5922 5722206.745 5177856.036 7078170.451 7367892.126 195860.4253 361441.2124 1711567.376 1463914.319 520619.2816 397322.6751 431921.9425 427478.323 8358315.492 8565949.866 4742949.657 4844518.359 6054041.216 6308007.127 5403796.884 5635242.137 6332784.708 5418520.136 8343607.907 8547666.948 295671.9713 438582.9541 8893091.214 8893091.214 38055.10677 20396.52747 47521.83991 90522.60664
Indole-5,6-quinone 7086644.832 7511309.535 4148603.887 3588503.687 6475380.486 6331051.104 2844574.708 2939814.733 3110262.004 3053550.015 4773748.746 4731012.294 2691589.396 2749647.867 3423098.46 2734527.991 5044611.95 5050187.748 2590679.408 2492560.535 9380484.398 9184516.079 8413049.8 7724516.981 6032439.581 5898474.494 8783430.36 8079630.892 4412136.678 4162951.433 5785418.551 4670259.746 5757843.456 5412652.295 144432.3821 155368.1109 187773.1282 29322.25133
4247 59068.98345 59380.33026 56071.50314 86132.53783 71771.37472 69218.53293 106400.4351 161538.6451 54002.22979 54247.45267 67864.40989 65576.05653 109532.8033 98681.05813 181006.928 153786.1255 87355.17573 68534.07481 129524.2449 52504.36487 8921507.105 8536792.341 148249.7254 144731.1212 238854.7144 188377.0003 168248.3914 203702.0036 170805.7024 156531.6361 3512050.574 3477355.262 3509381.941 65244.1883 31930.17364 21968.15171 19177.20256 19369.86919
2-Hydroxy-4,5',8a'-trimethyl-1'-oxo-4-vinyloctahydro-1'H-spiro[cyclopentane-1,2'-naphthalene]-5'-carboxylic acid 927204.5033 1042308.95 1597760.469 1546947.142 2616528.795 2791619.766 626457.325 641486.2273 2386944.731 2587804.304 654053.2588 616550.523 7605627.498 7433347.151 607980.7621 371520.3934 405046.0227 555228.4784 489592.6825 703986.3244 2063594.838 2337869.069 2279115.131 1981851.291 1697048.047 1614333.336 1509099.107 1527832.457 1489794.206 1655822.841 2172495.547 2188492.671 2089974.585 2222631.659 59589.15714 50960.85 89959.32216 141636.3973
capuride 1697469.236 1734741.705 2036684.528 2090577.925 9027761.235 8332194.811 2096509.032 2015076.35 3066105.662 3078549.438 537349.7317 493345.5722 1550855.992 1473029.632 745211.9102 720416.8233 544714.2952 549792.759 350088.185 248773.1409 3556595.818 3828513.866 2747648.646 2935197.686 3453183.239 3143000.289 4545169.205 2543212.679 8124542.018 7308362.583 1195186.676 956710.8702 1576912.177 1019344.122 26715.0597 24036.13843 27072.67083 21981.07554
Perazine 81525.33825 1356307.157 690409.2165 623538.556 438741.4443 404033.4592 583854.7693 622214.6163 138721.804 1252420.193 131486.5151 83806.67576 90823.72827 83986.30983 635966.5005 692243.384 108185.8088 595211.2335 128953.0598 133028.6613 2864333.899 2953948.675 8655868.904 8251767.79 626760.9401 734959.8825 1451845.127 1178080.91 293861.3242 264110.7447 105826.2992 1237203.208 1203818.737 1242333.96 20564.41266 21679.27016 26610.71493 35761.12686
3-Hydroxy-5-methoxy-6-methyl-2,3-dihydro-4H-pyran-4-one 1530686.31 1413693.308 8331357.395 8848977.158 5231289.972 5499004.36 4912748.069 5194902.012 1557546.598 1604976.471 2010613.671 2059548.222 5374249.166 3532640.113 1748819.335 1926926.274 2838231.819 3522444.01 1770054.168 1967069.862 4913784.499 5888132.2 4898059.121 5079567.532 2650405.438 3059307.498 3174805.316 3230117.139 4098889.218 5424343.244 2639890.786 3047422.224 2692221.612 2746262.769 400283.5893 369478.4086 412554.446 419002.4726
2-Amino-6-({[2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)hexanoic acid (non-preferred name) 7387590.466 6686622.731 3200675.93 3435615.589 3827204.432 4198547.073 3938841.225 3720737.605 5369617.435 4627258.851 4348667.395 4605081.237 3892310.499 4208822.809 3657819.846 3889206.536 3517854.625 3613457.326 6988087.427 7707202.858 4236331.38 3604927 5240759.745 5216027.294 4780020.953 4733983.672 4283924.303 3617944.739 6672329.861 5468336.91 3030118.315 2934409.606 2895358.585 3085095.902 82545.86341 173066.7702 261042.0939 250589.7976
Leu-Gly-Pro 2291201.271 1928467.812 1688519.523 1843140.915 1926562.009 1867128.819 1549383.116 2324185.952 3258618.473 3312918.892 8173088.367 7834858.321 6093133.974 6671983.29 9044014.196 9138473.114 8914840.953 8799296.377 6345561.876 5969227.01 1710490.452 1666068.733 1815666.903 2200447.236 1967429.277 1965188.977 2428310.217 2875321.607 2367202.168 2071224.153 5303520.418 5004659.119 4956392.533 5332693.01 35334.69134 35086.79288 33940.05139 36978.00928
N-Acetyl-L-leucine 2197975.955 1862999.63 1526232.934 1557042.174 9205696.631 8689816.511 1503177.151 1407354.631 305445.3453 604307.1218 1018178.151 978306.8538 3620994.863 3991894.115 1355483.686 1306664.04 1750750.825 1798854.289 225514.2642 426435.4334 3320405.876 3082890.655 2560053.728 1505451.796 759113.7139 1335655.925 739514.7264 742802.9595 525981.3239 502843.6357 2890821.108 2890821.108 1015792.08 805202.7024 357102.7926 271634.8745 290520.3255 614358.3673
Ectoine 2678498.171 3022984.342 5596188.666 5847637.827 3255287.552 3228796.817 2271527.366 2514961.399 315829.391 310105.796 5125557.147 5099037.647 4404808.467 4226927.809 4470716.334 3843818.384 4034247.731 3782772.873 9138151.938 8862267.958 5131948.989 4585055.966 5105549.179 4866717.427 3700595.08 3926220.661 4111749.418 4608005.749 3679412.077 3261659.716 3978611.429 4332455.421 3531089.467 4244346.092 522108.3586 530336.9481 487869.3171 444623.01
(+)-podocarpic acid 6946148.335 6794405.663 9587414.661 10090776.44 4056235.817 3936402.228 6638168.635 5003723.855 4821740.224 4762982.644 4313595.149 4417730.63 4133928.191 4242706.489 3720332.688 3247434.953 5070794.783 4912101.511 4433231.021 3998118.536 3039875.79 3426381.119 3679023.242 3687283.493 5665786.137 5262997.577 4201057.169 4111924.253 5294944.918 5203923.712 4363339.865 3475797.281 5583150.875 3731080.476 271878.4798 253207.217 258508.2689 247125.099
(2E,6Z)-Nona-2,6-dienal 2334286.272 2557111.563 1747816.854 2003133.133 2604773.437 3876155.145 2422282 3060988.432 3203201.477 3099455.075 1406947.321 1418710.918 2724227.425 2492664.702 1145945.431 1355707.446 1974779.559 1242660.322 1997146.406 2023648.698 5097312.576 5889786.81 4440600.999 4597318.171 4591610.769 10180953.69 11077453.07 9768308.371 11898308.59 12946954.35 3204126.87 3309612.92 3656774.916 2917610.232 51108.82777 90864.45694 139970.2731 191897.1196
[3-(4-Methoxyphenyl)-2-oxiranyl]methanol 272279.9487 372786.385 2661910.731 2308618.976 689165.1473 682523.2699 8806348.354 9027335.943 673284.0368 601165.446 1773442.703 1771751.757 4577460.583 4468351.281 4777861.402 4539097.475 3799304.8 2964304.739 1196327.548 1274075.003 1916380.559 2005025.777 4366061.661 4892642.692 5728943.793 5891935.326 7250052.285 5983155.694 5323487.676 5636505.391 4065846.302 4427763.755 4288870.642 4123109.716 435597.5072 20221.1304 382103.9241 407930.8368
Fasoracetam 2288591.6 2251165.375 4707121.028 5015778.251 3356016.071 2853607.001 4259767.722 3814591.182 102855.8567 101112.0365 4177734.696 3964595.407 2491800.467 2395804.432 6309089.821 5979011.672 4582006.675 3193237.485 7819532.188 6651470.13 8904107.249 8699106.09 6095062.39 6934155.735 6477419.131 7346055.898 5364123.255 6625063.919 5576828.641 5846444.001 4933243.276 7473999.64 5573418.312 5192790.204 42852.00493 26029.47319 33266.52506 45267.64278
(2Z)-2,4-Dihydroxy-2-heptenedioic acid 4178546.919 8521752.661 3113924.745 10591331.03 3386472.767 6470739.679 2807208.58 6253241.151 1976863.212 4740815.697 3607158.194 8626023.008 3943783.901 6135823.043 3447251.225 6433224.327 2747411.738 5520659.644 1354455.004 6848319.733 2480067.366 6663017.428 2569078.003 6067750.199 2760282.184 4621076.903 1725175.314 3789802.372 1656234.18 4622784.433 4015561.053 4693225.988 4099475.899 4269604.796 2855807.419 5247303.939 4556342.489 4746473.458
N-Methylhexanamide 161355.9585 70301.41122 145689.9387 120383.3683 154106.7628 162224.8131 177815.0449 191954.7626 214462.8324 61249.03414 1008275.916 1077137.529 8492895.411 8622295.361 404399.1714 299139.5003 501835.456 492359.2827 210184.3528 226359.7905 81038.96556 59662.0035 237947.3765 198931.8967 226115.2015 73240.22501 62129.98681 237903.5435 313705.4115 274907.9317 1517718.828 1455327.257 1451242.752 1522995.259 82090.46723 35160.35826 39128.49616 209330.0213
3,5-di-tert-Butyl-4-hydroxybenzoic acid 5421626.437 5531052.46 4320356.414 5537766.918 5218229.893 5131986.767 3950553.664 3929806.19 5007437.217 4537783.812 6968814.64 6408274.591 6319400.675 6154236.033 4493140.039 4259304.077 4814841.579 4829802.065 5859528.016 5297270.102 4911683.633 4555213.251 4624197.519 4524196.442 5376474.562 5108177.755 4499989.127 4568673.185 5260294.448 5297211.892 6897846.7 5776144.238 6635129.462 6788598.537 1253277.428 1175687.728 63898.29025 82506.02121
8-Hydroxy-5,6-octadienoic acid 5944560.378 5907106.187 3186350.992 3195825.653 7524099.292 6971330.893 3975151.677 3812479.205 4741699.653 5142162.423 4197230.851 4288818.968 4251563.566 3950067.256 3970848.513 3243783.097 3035501.106 3031082.864 3659254.769 4415070.205 6431930.331 6477577.476 6337981.433 5974155.843 6752716.215 6928307.879 8414687.227 7667036.835 5812322.455 6797038.409 4908262.068 6372292.378 5772966.928 5191766.199 734062.063 165777.6943 123394.5964 125421.0108
10-HDA 3086944.116 2901731.488 2383089.822 2718795.514 1907709.81 1553233.703 8550457.613 7982092.189 7311121.205 6897056.289 1913221.992 1942875.314 7459560.017 4991205.203 3011706.969 2467830.017 2709041.21 2785632.669 2065490.962 2236459.468 826794.3485 970079.2093 3580455.611 2517230.597 2363886.936 2066150.799 2681446.261 2537222.568 2754223.422 2455732.359 3908832.639 4455724.454 3894609.318 4100679.358 144924.6753 835427.099 272733.0043 305752.1049
3-Hydroxy-3-(2,3,4-trimethoxyphenyl)propanoic acid 4794494.557 4714871.325 5804104.053 6352029.584 5315091.104 5132775.011 4634728.207 4630229.351 3895296.927 4762145.663 7015273.146 7801111.295 6802985.994 6676255.588 7185615.117 6417776.825 8479791.676 7781160.208 8302990.546 7874981.235 7168834.822 6538500.747 6078163.443 5759977.214 5099098.916 5286893.977 5246349.678 4920691.182 4015427.309 4138912.478 2087728.343 1999937.865 2210969.472 2019294.392 116732.3244 113178.0722 119303.7632 117057.7963
ser-trp 2714853.041 472209.7716 407541.5527 3223580.654 3108884.733 3296450.259 3432025.366 3412603.565 4300457.405 4065622.544 6707008.813 7002412.103 5978586.53 6066385.35 8344410.974 6886506.006 7429146.261 7839743.339 6788665.07 6242537.908 3477859.755 2870397.559 4294736.139 4475896.201 3401064.439 3314619.469 3665260.567 3815872.993 4370923.244 3993993.295 5394915.891 5872757.505 5223026.717 5610679.725 23802.93462 24404.53024 22503.78891 24542.19502
VLK 283599.5921 205951.047 212816.6532 233259.6903 1263314.095 1162307.987 86235.72758 124133.8282 238986.689 139297.6072 210317.7672 5663768.819 782372.6423 356754.5432 6435806.75 5101153.929 3656806.09 3906160.729 298555.5516 3331214.733 1130646.983 1752938.473 109567.3384 110224.9468 85819.45637 93849.23629 133886.0182 81720.0988 99320.54575 67606.27852 4116128.052 4116128.052 160804.4099 193512.6743 49587.65977 27284.65366 19335.72484 15347.39322
NP-009314 234903.3399 259420.1435 356194.5451 380993.167 391758.4431 405478.364 278112.7233 268524.0428 138003.1764 151401.1983 202041.6191 193933.6121 296087.8982 281455.2862 222709.7039 228628.9741 239134.4345 244103.3682 146259.1007 154924.355 8394689.973 7795970.139 229752.3712 227385.9952 194542.6223 184161.2428 155062.8917 154575.4785 136485.0097 133907.2894 777661.7552 957381.0863 748125.5494 859470.7524 86837.01587 298841.7063 109279.2866 74962.85009
(2,7-Dimethyloctahydro-1H-cyclopenta[c]pyridin-4-yl)methanol 2286166.392 2341702.439 2324851.36 2164555.108 8060979.618 7415939.32 1243597.556 1303101.872 1091797.818 1041995.855 207856.6913 246923.0691 745207.0467 732432.1309 520476.5572 454635.1109 222716.3705 242956.6753 191770.8515 205117.5941 1596510.102 1600954.995 2381749.681 2333416.018 3368627.704 3257304.974 3753332.023 3748321.268 3752675.572 3999727.464 1919471.144 1763782.826 1988561.087 1844709.656 37599.46729 31560.09317 52906.46804 50210.67704
Tetradecanedioic acid 2848078.339 2971370.235 2001517.313 1976611.974 2671688.371 2515616.755 2832449.384 2978444.966 2141647.012 2105012.859 1919585.736 1899409.1 6202578.419 5372815.876 1869334.566 1738990.468 2079928.983 1964525.603 823437.1244 901753.417 1964106.481 2052792.297 3272134.105 3359756.599 2397168.972 2602077.767 2254367.057 2033567.907 2150814.764 1693016.396 3561738.944 3044860.131 3091603.907 3806512.424 230098.0563 102174.0805 303810.1253 322067.1634
5,8a-Dimethyl-3-methylene-3,3a,5,6,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2,7-dione 68486.53202 83715.59055 127411.7495 94145.03742 376489.3082 354677.4213 743541.5201 909410.3374 760881.7897 78271.94284 754954.9922 711791.4819 88606.84341 112296.5655 132814.6072 133633.7203 147552.1785 146202.0086 74303.78235 253742.3187 3179755.53 3068439.029 8181458.751 7962921.84 5990102.142 6131541.77 3444934.398 3430760.723 3326069.665 3262653.163 1838217.417 1951569.145 1880835.341 1855095.373 56254.88338 71838.1274 166626.1085 237142.7855
N,N-Bis(2-hydroxyethyl)dodecanamide 2294518.074 2298799.74 2422967.904 2714121.883 2541550.521 2517189.26 1748636.846 1711708.917 4054030.277 3471890.574 1152457.252 1202520.917 6804814.571 5779994.86 2137892.707 2350221.392 1851659.571 1381523.687 1577454.785 1414564.955 1401325.542 1667055.331 1321907.443 1435973.845 1449267.88 1296690.884 1964146.954 1737105.998 2374328.74 2304430.491 3017149.622 3073760.636 3029868.715 3024312.708 806314.9471 609251.8243 61212.2279 592556.3377
Ser-met 3811798.461 3059301.808 2779425.625 1223594.259 4337422.221 3716459.271 4159546.56 2088319.015 1247327.547 1239020.044 5602917.634 5905789.978 4336775.537 4168922.267 7500860.402 4479185.152 7646628.913 7955753.107 1263060.517 806490.3494 3346332.222 3008882.203 3049140.545 2960794.193 5057354.615 2683823.59 828521.6845 920254.9936 1347013.645 1476150.928 5647797.365 6813776.501 5380938.396 6104529.286 39122.61483 34739.66761 39962.88202 198480.8337
(E,E)-2,4-Dodecadienal 4576539.924 4428582.715 5679209.444 5621622.345 7616483.238 7788221.664 3898894.323 4143712.203 3511319.291 3318471.864 973206.3901 804874.1288 3491151.067 3427949.33 1691719.225 1313272.138 4668522.33 4747952.044 1654214.772 1504120.498 4881474.895 4814634.62 4730208.826 4481091.687 5132560.024 4969309.845 7097494.476 7297821.989 7117962.678 7145683.099 4181573.371 4556986.374 4254212.387 4273903.688 147333.8618 128965.804 170685.025 139399.9742
9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.0Âa,âµ]undec-6-ene-6-carboxylic acid 3122919.797 3226850.333 4235492.345 3410923.354 1614384.452 1279420.428 1438796.35 1463113.53 3371504.348 3265618.078 5826236.755 5762753.936 1951286.946 1912180.991 2997201.201 2403565.806 3091741.46 2938058.039 5702998.901 9944484.205 603905.8013 531730.66 1060536.893 1048220.162 1100031.276 2136461.059 2247933.034 2581258.986 1200850.304 1426863.636 3390113.733 2617706.864 2792227.846 3546642.77 148786.7451 399335.1393 953637.294 1419409.62
Indoleacetylaspartate 86639.85847 81745.7863 132424.3582 93673.37392 93839.05484 91427.42905 100063.5555 95067.92887 76414.03357 135494.1743 96540.53069 98325.85108 93428.12694 103577.7181 94732.53123 94977.81592 96518.92781 96772.17881 143141.108 153272.7505 7557699.785 8003586.254 131863.6081 143588.8121 152364.8568 161608.4563 174985.1741 179962.5347 211488.9817 199856.9382 937203.4289 982861.9277 973996.8199 939050.1001 23918.50403 36795.76499 46856.57714 34076.27889
Iprofenin 2303050.383 2362259.339 2352419.369 2348132.068 2616153.566 2524309.766 2996454.122 2911397.105 3274585.068 3488663.503 6917275.508 6807047.893 6768790.969 7134015.531 7840816.552 6661934.152 5239448.511 5289240.79 5594653.676 5335252.697 2682641.136 2773734.663 3381677.715 3482301.577 3324937.119 3493344.656 3950877.854 3494903.358 3625983.186 3610107.617 4711100.435 4328540.932 4418830.893 4710588.982 135364.4723 116420.2528 127311.4559 135658.0151
O-(3-Carboxypropanoyl)homoserine 3914761.033 3862065.234 2054475.655 5345903.798 3847373.813 4455115.272 5737840.645 5769850.834 3196424.529 3831781.919 3555494.12 3012702.247 2892174.859 3903877.712 2041488.235 2298804.315 3997809.333 3317979.242 4059393.58 4063080.463 4900439.184 5874483.108 5058438.85 4612557.512 5037752.351 5376398.995 3407486.514 4541038.271 7871621.709 6481025.167 5444056.577 5204728.911 5010413.986 5500764.387 108410.1331 84892.08749 102453.6576 97096.89053
Carvacrol ethyl ether 4968792.702 5356830.243 5530003.294 6105542.815 6662486.688 5776249.182 4559162.028 4130618.502 5010510.926 1615316.91 7485630.178 7497193.824 5266224.352 6713822.356 1955045.762 1269767.182 2125197.57 1701555.784 2272253.913 2388974.895 3812185.152 3310296.206 4887664.726 5977444.672 4274022.451 4165484 4756912.607 5559009.36 5866822.136 1909968.208 5203964.93 5509875.089 4901293.967 5412870.597 73689.45964 472913.783 792986.5911 988227.6278
Mukaadial 205698.9797 162169.2322 1203941.522 1304472.162 221882.6079 270038.9167 1210095.288 1327793.23 686480.9039 1153331.24 429619.9267 333648.3201 440391.0075 315252.1296 869835.6938 866667.4638 1045372.231 1130199.686 1098634.73 1126999.187 7881405.076 6630550.129 7351634.525 6607375.55 5437411.97 5852881.867 7354918.687 5752782.161 3974894.814 4383208.607 3134466.757 4552248.964 3493003.61 3443921.378 106008.1123 145422.6338 219573.8274 820449.1697
Hexanal 8645187.657 7535443.706 8015713.482 7265344.72 8476002.785 8079375.174 7105977.387 6604385.28 4700279.774 4534544.17 6402787.048 6203666.835 5634382.937 5655930.31 5551514.611 5181323.434 5905491.753 5761430.804 5327897.438 5256871.468 7647067.05 6954365.576 6584587.476 6772676.827 6668637.944 7029250.533 6086304.031 6843053.997 4931819.288 5191860.656 1902157.326 1955306.262 1485095.703 2032838.839 1988753.701 2280359.814 2082941.648 1526549.23
L-(+)-Cysteine 3050301.492 3677015.142 4706277.811 4402821.307 3585301.185 3520037.602 3891048.74 4229535.031 2774064.929 3188156.63 1858667.842 2006953.46 2797275.263 2863046.025 3749048.855 3165490.644 2277321.257 2177040.443 4739580.711 4535330.403 3936686.198 4583672.707 4951100.007 4753144.622 5146799.841 5352035.701 2121448.249 1960598.238 6719986.099 5541656.747 6879389.781 7633373.777 7413761.037 6909357.89 23016.50071 24915.96869 45897.20349 25373.43833
(1S,4S,5R,9R,13S)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0Âa,Âaâ°.0â´,âa]hexadec-10-ene-5-carboxylic acid 252595.4706 187814.38 351010.7652 350367.7618 418887.4189 433956.704 303408.1849 342027.2912 601068.5042 550278.1389 317395.4135 328116.7518 370976.9791 378828.9125 150111.6639 97041.17313 200448.0261 288230.4743 175898.8737 120753.146 5218451.622 5468671.502 4354230.103 4513233.976 6309953.243 6907216.686 7072050.675 6021787.503 10657343.88 11933805.69 3322362.289 2632743.705 2969006.198 3510416.575 37496.59148 57481.09794 76554.956 122537.0834
L-Glutaminyl-L-tyrosine 361801.0296 181945.1699 117318.292 114671.1387 2516106.426 127330.1723 228246.8332 200594.1277 170198.8315 134357.4832 1413438.332 544544.732 571218.2779 803351.3045 1001113.99 410885.2109 164766.6195 140046.1612 256924.0819 242266.5537 284441.6805 202229.8227 224429.7901 252047.5297 330518.8218 215263.4859 216238.5685 225708.8326 266556.5127 237974.4761 6183475.182 7768068.727 6176241.679 292000.9698 80433.37975 60410.86828 59136.12556 62695.73069
N-acetyl-beta-D-glucosaminylamine 2459430.015 2538377.241 3377797.393 3137902.605 2640003.142 2578998.262 4057017.324 4442524.38 3536443.556 3712347.235 4764528.398 4575127.262 4815116.484 5552163.041 6781513.358 6569696.841 6229096.324 4913781.316 3091254.524 4318592.121 5822132.327 6154848.213 6106279.389 5409982.414 4800245.327 6215304.736 5795255.936 6108705.015 6330527.496 9599493.343 4550759.938 4453400.017 3246659.435 5249015.246 79428.84684 100347.014 190536.6289 183628.5233
4-Methoxybenzaldehyde 524058.7801 627984.992 3125920.356 3364481.627 870508.5328 834082.98 7037252.964 7468669.976 1071857.767 1228155.9 851919.1099 987776.6174 4666657.235 4217866.606 2369762.366 1806956.994 1669529.173 1705672.562 762683.9152 861520.5411 3417036.831 3389762.54 4496662.896 4507207.848 4332149.852 4082560.877 5169643.649 4625804.77 5324432.019 5965865.604 3925230.86 3387488.204 3982858.13 3721597.703 594390.8977 574558.5299 21898.39386 576845.7693
1,2,3,4-Tetrahydro-β-carboline-3-carboxylic acid 1169025.605 2444341.569 1301561.468 1348196.185 2157272.873 3403742.378 2043771.812 2213003.676 3118879.331 3383520.456 3186191.956 1815530.136 391762.1246 670899.0571 1528341.862 1610685.154 2021137.179 1910438.751 130046.6262 1844957.509 3197120.743 3370163.396 2817432.388 2772835.476 7670944.37 7858094.7 2104139.859 2262981.114 1999273.11 1988942.732 3190607.95 3075722.606 2701730.014 3348459.022 59396.27842 61880.46412 71285.63157 80702.3301
2S-Amino-tridecanoic acid 1846402.581 1763172.213 2477622.697 2545564.129 5609402.76 5641544.597 1793068.012 1751777.62 1984121.922 1929009.897 312240.7368 247644.4068 431925.765 472703.4805 391789.8471 310514.004 961786.8724 928837.6303 432758.8114 446424.1572 2470504.162 2463879.296 2057043.23 2029927.156 3248877.812 3216883.027 3329676.833 3257834.378 7476400.836 7673549.222 1953557.395 1980384.897 2003759.01 1944040.688 35939.4359 24192.58702 36860.65506 42755.71995
Methionylphenylalanine 2026791.245 1903596.285 2127218.169 1969513.218 2331786.345 2654783.417 84877.34071 90938.54598 88105.89549 94409.26589 6180138.485 6462522.449 5284726.7 4947017.077 7348983.766 7106078.173 4791903.224 6088795.226 76951.50814 98243.98798 2251679.972 67615.85961 64626.99381 72663.97242 88644.33895 84385.92097 75502.10214 81385.53839 66538.29244 64883.09715 4140568.937 4140568.937 78880.25169 96810.99093 23548.76242 19933.32987 19512.6106 20136.54441
2-Acetyl-4-methylpyridine 2437611.759 2547000.742 2718450.077 2679772.314 2937642.506 3181997.926 3860762.594 3222285.948 2564474.799 2431054.952 2912516.958 2853133.694 5005224.878 5049023.027 4051891.496 3796993.808 3704740.572 2917327.277 3508689.096 3320694.097 4248458.028 4123846.608 4008747.696 3508714.242 3269981.891 3123956.796 3824748.756 2944085.781 2742790.566 2634360.191 5577798.321 5818339.847 6821364.044 5432788.663 609051.9045 600427.6835 525826.9776 468603.5621
3-Tropanol 3185131.328 3783573.107 2823428.255 3004627.194 6875000.477 6776003.991 2903922.765 2970642.052 2972627.047 2818147.447 1767652.079 1699909.743 3703844.516 3369953.614 2263338.205 1506270.575 1582929.612 1603736.904 299474.4167 2449504.934 4020849.741 5004771.469 3046759.933 3112620.369 6183668.764 5592126.412 5299652.372 5086393.03 5883923.883 6108618.703 3260569.972 3423501.659 3333108.649 3279423.594 2225820.408 2816690.966 2943844.41 2303691.022
NP-016455 377964.7294 398972.6741 404159.1436 385993.0706 407910.832 397749.5096 555883.6415 600211.0651 325209.1442 371200.3941 408523.223 426440.6089 453023.9434 473022.593 789547.0966 881089.089 692200.1199 571895.4234 467171.7892 1037480.735 1892375.314 2157528.773 3148079.95 2281559.581 940353.2323 1005485.773 6050476.362 6223330.517 7021467.576 7534761.984 438802.041 1344307.676 1296434.685 1346250.533 187516.5253 93717.21813 209839.2715 214219.1326
3-Nonanon-1-ol 1142324.351 1270352.602 5530534.003 4684661.802 614210.5909 711883.5953 6682748.937 7241408.74 317318.9795 323125.3704 495268.3183 465595.8206 828655.4609 729015.7684 329632.7212 412300.6739 394937.7938 555633.1543 274893.4576 726074.6338 7289174.981 7137644.047 2007450.847 2143559.579 2110284.203 2393942.087 742277.9952 860070.9356 6595630.95 6250233.735 2303195.855 2845289.994 2508585.26 2431334.186 362416.6966 70547.32753 448271.1323 437744.6538
2-(acetylamino)-3-(1H-indol-3-yl)propanoic acid 3879876.476 3396374.133 4876313.812 4878751.908 3528613.898 4483747.319 4551426.339 4285911.593 3458966.375 3428913.491 3550088.268 4988038.143 2578660.914 2700453.752 4095682.209 3886176.784 3618071.857 4207432.677 1621762.045 899145.4979 5470081.744 6582069.567 4501988.109 4357902.251 2428415.042 2437659.387 2945711.504 3893232.601 2785921.099 2651216.922 4754844.75 7496060.27 3920444.049 5977591.308 182492.3904 21533.34585 161603.8273 119306.0463
trihomomethionine 68139.93681 63078.35773 3002208.748 3020175.328 62799.5094 65053.62807 4674518.919 4467526.451 66924.26079 66465.91556 76113.80515 143112.535 7328907.769 7405837.754 138807.0581 78071.60646 77504.48129 238425.12 3401001.377 67142.81312 2925747.517 3258137.283 2756679.145 2800408.632 2739010.158 2658992.623 3223488.415 3027248.213 4262035.666 4200801.235 3419199.217 3432403.694 3661210.49 3347731.268 130365.2356 136007.2135 98600.97865 74152.48924
mephenesin 770291.5621 360393.2681 1299146.968 1327480.273 877367.2856 773084.615 4816358.674 5225506.858 1104162.286 634526.4696 1580043.779 1487244.761 1181278.035 1191350.959 1473344.398 691741.0741 874613.8992 791963.07 1595653.461 1289933.898 2861772.547 2470978.351 3909943.608 3807785.108 3582874.9 4343814.724 1709601.444 1277909.937 6492016.04 5494077.408 1986127.318 2067251.302 2471359.818 1899232.472 1801099.782 1777799.708 1881090.997 1064176.171
Sodium [dodecanoyl(methyl)amino]acetate 788375.3195 769881.5465 704457.7962 678188.3897 657467.4098 598447.8284 153607.4709 198107.7528 464812.8629 190679.136 816123.3412 769182.9281 1502675.32 1358839.938 891838.2379 685203.3545 435245.9311 1146229.521 339225.7578 298236.7496 601274.5921 703182.4217 728962.3062 826066.5117 278557.3674 271936.258 390868.4328 308018.0117 4695912.219 4453070.659 2773859.796 5494067.973 3386646.809 124745.7155 127731.8645 102343.6848 56228.02609 50126.75742
met-tyr 3439042.136 3158509.773 3110844.469 2868072.795 5160118.789 5331624.896 4480887.295 4875362.973 4991907.282 5430217.86 6658663.359 6910551.268 6035213.749 5884837.258 5966903.014 5370571.949 6027316.402 6253382.85 6917589.378 7394105.512 3278432.128 3149706.658 3886666.602 3531890.136 3477847.911 3400861.281 5061919.32 5060490.973 6063113.614 6414884.579 6005870.724 6017175.651 5981576.365 6018296.441 29044.26899 28181.34034 28268.17058 29479.15878
5-Pentylresorcinol 3347710.23 3329890.278 5085553.616 5212472.698 2218294.363 2188329.038 3340358.712 3501365.412 3776763.335 3358558.89 5836197.874 5979923.418 6698554.568 6363934.685 5168652.932 5015398.008 7363722.297 6732152.853 2450888.811 2730037.571 4310816.498 4164458.537 4334391.488 4855325.34 4947512.381 5172318.845 4224874.681 4231990.348 4075953.974 3879777.357 5239936.952 5387456.807 5346576.712 5272796.94 674790.4638 211024.2811 700340.7227 483501.7718
Styrene 4004692.536 4078836.56 3799164.846 4174484.373 3965019.494 4010886.183 3331563.867 3256580.156 2963060.467 2852512.7 5614475.32 5487273.335 5584052.533 5195551.845 4583233.97 4106411.858 4640471.439 4448132.648 4743074.832 4326431.613 3362111.781 3235688.974 2956178.336 3122380.551 3516609.667 3141114.659 3251584.628 2896638.642 2476014.241 2452657.016 4747465.775 4837909.324 4574032.187 4862666.346 949322.5139 916755.4442 913916.3802 787322.0881
4-Vinylcatechol 2252630.035 1851076.266 2175788.568 2140873.372 2289919.31 2509157.57 2052229.135 1855673.056 421698.5461 411683.0679 6355031.89 6799715.837 5326830.864 5784666.558 7115032.29 6555896.119 5603482.127 5528864.02 4939977.866 5022123.322 1819732.501 1796211.789 2306574.346 2960971.897 479279.4751 2824259.661 449271.0771 467619.3315 435958.9504 495131.4377 3880594.576 4647066.829 3858545.153 350483.5173 115440.5299 22082.24983 22091.0834 425086.108
metharbital 463315.6019 430749.7018 671552.0964 647923.0552 602217.7205 687781.1004 836730.5668 797164.2375 807235.5499 763025.6237 954441.1932 986545.213 827209.7415 755446.5973 955310.2219 977447.4515 1189457.29 1043456.184 1084183.947 1226990.146 2744162.346 2493717.709 7023751.965 6867789.297 1231084.353 1224825.2 1866475.516 2120656.645 1251449.255 1285454.682 1693979.615 2016579.587 1891392.936 1744086.606 131561.3202 66123.98293 62612.499 64339.2858
L-Isoleucyl-L-alanyl-D-arginine 4547613.975 5169047.342 4463633.374 4265575.423 4544168.008 5779940.606 3937050.143 3793600.11 3606034.16 3390751.959 567639.233 835896.7462 1945068.472 1885761.247 1588688.691 1350927.29 4793185.9 4452692.075 1833465.446 1594071.386 5954877.985 5646901.958 4025519.12 3568118.783 3679378.526 3491192.512 5636089.3 5671960.829 6390234.002 7495679.749 4977338.456 6360871.525 5690319.068 5126105.611 35756.59129 25215.52416 28499.34727 31790.4339
{3-[(3,3-Dimethyl-2-oxiranyl)methyl]-4,6-dihydroxy-2-methoxyphenyl}acetic acid 5749988.107 5664293.644 6143224.155 6310723.136 6387113.593 6590475.839 5298210.384 4959581.084 4262541.537 4087570.41 5193877.449 5392598.932 4844320.099 4439595.041 4559276.563 3704573.801 4251450.355 4074209.64 4015513.112 3515046.527 5798532.728 5425435.233 5123572.385 5716527.631 5433765.525 5342431.269 5218753.095 4989159.704 4138054.906 4194780.147 5278760.215 6566099.645 6331208.162 5240556.511 401439.9496 427916.8565 558743.177 495800.0351
(1R,9R)-5-(2-Methylphenyl)-11-(propylsulfonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one 3564346.705 3667477.364 3272776.954 3632561.395 3373616.311 3559178.126 2250798.374 2041867.893 2091815.807 1849286.368 5022763.193 5198781.12 4437486.492 3743680.279 3324170.785 2976179.479 2988421.228 2919388.049 3135559.337 3055017.797 2235126.56 2321872.297 1829915.424 2050257.022 2705930.113 2307424.72 2435775.724 2202164.208 1730958.33 1604123.342 4196099.681 3562111.669 3531155.891 4510901.388 1621832.649 588590.3588 731316.3058 436911.8047
methyprylon 2230568.575 2006198.002 1996975.208 1966845.383 6660875.492 6178045.053 1549788.16 1436951.726 1692446.495 1743340.62 812136.3457 813031.398 1849354.784 1864204.329 1484473.368 1226755.504 733919.2924 1061491.339 1409050.057 1176515.115 2992336.835 3011993.863 3185821.292 2805917.842 4257812.184 4449271.585 4793556.103 5374363.109 4025187.433 4145834.109 2413868.2 2292201.089 2370528.38 2391205.854 254907.8371 298075.408 477418.2381 530076.0404
3-Methyl-6,7,8-trihydropyrrolo[1,2-a]pyrimidin-2-one 4818552.702 3942277.44 2903494.289 4050955.276 3890611.835 3734111.545 3297546.583 3801373.619 5106135.798 4693563.715 2959013.338 2823691.218 5327145.497 5822280.539 4189948.037 3902750.501 3130833.612 3026911.404 4647233.033 4133145.582 3448911.005 4311105.457 3527892.851 2576489.565 4438296.348 3872167.966 2850540.898 3275936.825 3382709.731 3416044.521 4227957.51 4319246.827 3698191.833 4521707.013 65773.83662 274019.7971 113198.2628 466497.3177
Metalaxyl 1103238.623 1325025.426 2375124.664 2254868.543 6497698.034 6976014.694 2998231.831 2996342.234 2256701.987 2215677.287 3659169.075 3623567.449 662861.5243 740145.0029 934486.9438 823284.1506 3424867.402 3467148.716 2378285.986 2456739.691 1919345.221 2080524.272 74847.20642 1477969.267 75597.89285 63045.09883 66840.52871 62023.96542 656692.1037 592330.1342 2487891.655 2619770.94 2767767.985 2446637.218 73405.18653 48094.92097 63388.08399 59556.19417
(+/-)11(12)-EET 4747421.778 4028718.539 1050553.135 1297970.359 3031788.65 2858473.268 1922363.57 1906251.072 2327188.899 2313227.278 1171812.205 1193632.876 3551765.232 3186190.432 218381.4695 71921.42552 262646.4329 176499.7312 204583.7833 595660.703 1178940.476 1226430.594 398282.6439 530628.3829 825228.6917 586122.4407 1447542.971 1124124.564 532223.4732 150270.6039 2523887.527 1976504.94 2016935.907 2877981.436 32795.78151 62827.60213 79863.58514 115697.5384
Methionylleucine 2517927.152 2323637.784 1827892.341 1977340.036 2887017.834 3452851.575 313401.5295 561480.5848 421185.3816 445589.9121 3054952.269 3773867.356 2954968.972 3393256.183 3576210.843 6685458.45 5451179.814 4397412.888 3532246.687 472686.3939 1566898.189 1878330.015 416521.3506 397895.0366 447739.935 445023.5478 498118.8429 1221332.114 532982.2193 560533.1443 3895010.129 3895010.129 544606.8792 1439484.075 29226.7994 31397.58386 61498.02938 41855.69152
2-Acetamido-2-deoxy-3-O-(6-deoxy-alpha-L-galactopyranosyl)-D-glucose 282545.1253 412723.725 567297.0287 2396386.481 905144.8137 1237892.583 2837820.466 2563047.28 696285.0569 606527.356 623867.9602 908964.6499 3940451.88 2657219.008 1998473.079 858449.2418 1882167.327 1050177.3 1189625.131 349203.5821 2251472.888 6606892.667 5424952.085 2774032.781 1499419.181 1461408.484 4602121.262 5079837.053 4853488.131 4368851.078 2450170.937 1863599.607 2121417.394 2556984.915 13664.25949 16065.85199 21719.51025 29733.53065
Ethyl N-[(2-isopropyl-5-methylcyclohexyl)carbonyl]glycinate 1391863.339 1463343.008 541725.824 500209.4227 1481670.39 1375300.076 316595.6919 362924.8057 706244.3638 654019.5054 2072553.105 2061556.918 833426.3213 787455.1106 1046322.869 938425.3282 1332714.205 1262239.381 1998770.868 1836519.822 5468032.279 5258558.6 4486309.656 4653950.305 3690522.091 3478675.093 5629925.548 5498011.325 6366609.673 5922706.564 2627373.9 2820894.301 2725392.698 2663425.246 52917.23021 26982.83837 73036.22075 31047.50124
DL-gamma-carboxyglutamic acid 2008556.237 1766259.619 1589758.932 1857593.471 2835812.666 2494148.764 3874540.661 3936247.218 4151284.364 3633243.798 1183676.108 1458182.597 1942703.194 1905883.619 1547021.374 1917485.107 2040822.767 1961886.281 3218611.742 3051371.851 3644965.564 3724760.396 6110165.29 5399255.103 3662671.37 4000864.254 4466651.229 4569207.31 4271174.238 4409160.352 2842725.763 2554434.77 2575481.783 2729969.862 155172.6455 127065.354 171323.9043 129916.2216
IPK 1630313.26 1585493.083 1304641.097 1631291.637 2219403.336 1821651.824 800198.0554 859107.2908 1704926.577 1078294.075 5749262.288 4869484.068 5346171.643 3318623.085 2552029.024 2477988.806 3081952.975 924740.1656 2360865.061 2615471.228 915071.6055 835478.3067 1010187.193 1045895.065 1618084.441 1520208.15 1438168.082 1590859.034 1929656.605 1897875.152 2017981.907 1060853.844 1086869.974 2117679.277 87330.02503 76818.71412 56148.01002 64393.03493
11-Aminoundecanoic acid 2451799.294 2432549.699 2295344.022 2530915.294 6228143.892 6414543.398 1385340.007 1298402.844 1226321.524 1252850.666 122511.7797 116836.1892 348892.2147 347924.3442 289430.8108 202314.1281 324097.02 316450.8416 173545.6807 208230.7988 1452847.143 1643718.514 1855480.266 1810853.559 2338541.03 2336354.194 3005298.172 2918971.395 2969261.218 3107284.868 1727987.899 1687387.682 1682675.05 1728954.269 47919.81182 41682.63601 260757.3898 52119.25206
C8-HSL 1676055.387 1742220.923 406348.6202 370492.2027 828455.9355 853430.8363 240492.5732 274876.3801 1084423.899 1104796.856 4102584.1 3939081.594 617234.2303 629318.3883 1343813.606 1142317.961 1400180.766 1390916.645 2500062.052 2692511.3 3423892.191 3323298.292 4590077.245 4826959.068 4848294.708 4476562.698 5945425.435 6271588.705 5497905.465 5873247.658 3089971.616 2826168.257 3036215.698 3018192.502 51397.19046 157905.4844 139865.7803 924603.4778
2-Hydroxyhippuric acid 55485.47496 55558.58042 55437.66806 53553.63724 98792.89043 59380.2387 175189.9449 150921.9202 64277.91918 63007.79907 66059.19208 67762.73495 66797.51102 69828.99374 76567.67233 72770.06839 74929.46371 76544.02561 71185.13204 69347.7279 5210539.9 4860902.02 4624385.806 4546288.955 6296183.089 6194858.508 3903227.845 3851471.802 2792150.931 2831166.32 273962.8766 281665.6145 244142.5883 286433.8752 20690.73775 23498.42118 20174.21715 21416.57884
(2S)-2-Amino-8-oxodecanoic acid 391048.1244 1898760.29 3796795.665 3826856.86 290203.0822 7234052.621 5156335.287 5734083.952 239774.156 209153.3827 362353.0213 242625.6718 1150428.467 1102476.893 247376.6189 264202.1768 4105489.577 870542.4972 311308.5538 250162.3317 3973787.415 4057121.719 1478545.983 2232405.112 3236831.967 3362502.281 1062895.55 998603.3521 5328972.68 5291695.901 1682900.09 2595621.103 2362879.186 1923482.142 109609.1533 62909.76509 58417.51443 50916.55613
Pivagabine 3113172.524 3436013.385 5995153.66 6610412.501 3774878.203 4005854.713 3713935.695 3744048.356 162252.528 145532.9405 3805774.043 3428917.214 4698572.59 4760619.206 3665257.407 2920121.813 4227860.776 3781595.296 126385.4693 351244.9303 4945879.033 5089534.508 4314079.857 4235525.152 3549172.735 3293301.476 2811063.469 2718340.063 191286.7459 96088.55587 3232754.358 4907093.081 3987517.284 3617105.422 70625.03601 73141.85992 84256.23481 82097.22201
Methyl (2R,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate 593964.9134 834958.6382 335308.2306 471945.3348 773347.7596 853487.7191 499712.8668 471442.3955 575183.1138 549138.5511 1608052.839 1541326.249 324492.2135 353607.0438 656241.6073 570475.6918 857418.3803 728272.4475 831138.5871 783915.0408 6192267.061 6006848.296 2486790.99 3489480.451 2858723.825 3118756.125 3535476.533 4173115.048 3054561.62 3384723.883 2184095.48 2190721.471 2346760.854 2130573.307 93462.07108 18599.54308 17532.06784 90230.17682
4760 103630.4837 1516876.9 1236274.926 1548291.746 1193323.154 1377571.812 1212793.005 1112777.475 1281295.047 1345260.586 334858.6246 3338004.278 226383.249 1041417.492 4163614.986 3885991.551 3434169.995 3755697.911 2860228.94 3054527.99 2385508.833 2638445.102 6125917.029 5795224.94 1459238.112 1421489.956 2162405.63 2204499.344 1848281.934 1959625.375 2630188.572 3000337.68 3090157.472 2638204.444 39719.67283 31566.56919 29937.75224 27864.6778
Elaeokanine C 4506043.888 3740200.062 5166270.711 5147512.037 3586448.566 3608634.199 2248776.962 2386474.182 1888143.3 1668774.262 4066676.526 3355937.664 3519928.352 2497251.908 2368978.727 1548541.723 1879195.118 1818085.408 1757449.682 1734442.252 3847424.667 4585028.226 3091520.873 3240028.099 2502714.496 1932490.392 2197389.437 2248434.833 1687239.945 1911114.147 946693.4822 867187.6279 866351.0984 973750.5418 42698.80571 71032.11529 57390.03976 81086.45335
hexahydro-2-oxo-1h-thieno(3,4-d)imidazole-4-pentanoic acid 1275733.058 1254225.984 949336.6107 989771.1698 242787.6485 283238.122 4394676.837 4155531.539 2690249.758 2569504.945 1273126.618 1402049.787 2385499.282 2523496.37 1717654.682 1494283.826 1448595.289 1273441.291 1422117.384 1151595.619 4413004.934 4498992.192 6019355.697 6343422.756 5859000.177 5941638.178 4994132.404 5119084.797 4326645.647 4980016.779 3921145.209 3497747.861 3931278.793 3800789.728 112581.7488 99625.64074 74906.65699 110195.7997
2,3-Methyleneglutaric acid 76620.26175 72299.49606 79876.76189 82882.55687 83037.6688 80911.95372 88974.81908 72597.40381 65219.40991 71104.648 85358.72296 86946.02312 5846686.012 6043046.469 83906.5836 76254.88686 85506.83793 81160.63432 95618.60728 127112.7592 79637.91626 87471.57529 87500.01019 81962.19827 95295.17103 107982.1238 112148.2909 131570.4932 187786.5833 170496.4885 420255.6291 417677.9391 321623.0945 454294.7683 23311.7442 51885.86099 73564.49827 70756.09595
NP-011220 69106.44167 75631.51956 889786.3942 824796.969 1286435.243 1112481.131 986038.1208 1003024.223 1000487.901 941812.8732 95298.69364 97282.14782 106374.005 1605745.591 1201133.874 1169736.855 1198360.388 1304248.223 78509.22291 1911720.813 2450147.701 3202824.122 6476000.529 6361618.415 1433925.236 1315101.72 1893167.228 2047598.022 1248446.658 1289085.088 109311.9236 2230230.002 2189666.209 2226260.729 31340.10476 22479.35151 19833.49938 16770.06856
Marimastat 815499.6786 818015.29 1457347.896 1547086.434 1047704.081 1084626.368 1084784.803 87617.70093 347773.6237 367528.8941 4429819.906 4000106.346 4749986.435 4429678.841 5623109.287 5249885.042 6103038.392 5951380.918 3234698.281 391560.9296 1059636.456 966477.9498 1420699.47 1788083.412 288515.3876 355580.7946 362600.4924 363875.2254 309949.9562 299475.3637 2872036.331 2325881.057 2867258.03 445278.788 23663.10524 22246.54927 21369.48005 23158.12898
kazinol A 3874013.605 3795204.424 1260868.773 1361428.901 2550660.749 2595191.264 5046502.4 4694545.703 2975723.911 2902166.238 2547764.871 2709437.753 6058888.529 5925850.631 2582421.126 2458375.14 1779736.782 1676685.092 531846.9062 484636.2807 497850.5976 481949.9009 1678290.188 1727429.354 1084383.226 1004660.215 1410993.102 1323975.582 1166527.547 991536.1139 2856583.569 2913641.398 2882715.657 2866387.743 28602.18829 21827.48135 20951.99327 45532.92637
Sulforaphane 1529329.921 1449492.991 1610286.836 1627209.731 1417420.56 1442564.76 1545645.506 1651003.991 1327304.976 1210453.54 1365331.701 1385289.529 1563076.073 1545867.368 1649705.511 1586345.502 1628405.352 1595790.449 1351470.12 1402248.074 1474750.138 1634548.829 1524368.577 1570352.342 1589733.764 1573279.716 1656191.933 1596213.467 1962610.844 2037865.002 5733146.537 6024670.305 6030446.801 5740651.923 24591.41655 87206.44889 20371.58526 81120.15976
Caprolactam 1982075.176 1970877.556 1258636.486 1700432.74 6004969.886 6139098.106 1953870.868 1618959.925 1488113.892 1402343.727 3066537.765 3030956.972 3599087.215 3036907.322 3532017.023 3591538.91 3837291.062 3888634.91 1545499.322 1454605.176 1302573.928 1228996.022 1491584.082 1245335.298 1589486.401 1185116.623 974176.8695 1026722.474 715054.5498 874852.687 5050037.759 5247448.351 5098670.072 5100970.71 28986.18662 26836.18321 26329.85959 560357.1775
4'-HYDROXYFLAVONE 57358.32468 66715.84611 74858.83752 71821.0276 98746.12769 83833.39132 80631.96732 87290.1049 152110.7988 134663.1574 73865.88639 76019.45725 77619.26164 75668.51716 82702.03064 74043.61958 81257.25576 76800.01382 105565.7406 113416.5508 5858698.241 5747932.971 96226.98523 89677.86017 255158.4679 234836.6237 122024.5507 133770.6475 137037.0747 121231.0854 1136943.45 1163069.392 836857.7849 1385206.045 34346.22805 60267.57416 68464.53003 125394.3508
4-Hydroxyprolylproline 4174934.34 3378310.288 775798.3501 545362.2563 2757720.125 1985708.455 4631111.597 4103898.307 1291989.306 1653694.245 489558.7253 1273078.421 578241.8188 1387542.576 1443791.014 1684302.744 1771314.774 1350562.386 1400235.408 1173633.864 2286580.757 2527844.634 1756949.881 1684703.53 5218135.805 5431081.615 1369797.739 1524210.67 1548522.08 1410961.353 2906547.07 2627993.172 2459505.426 2889654.06 64156.0053 40991.77238 49511.03413 29747.70683
2'-Deoxyinosine 3807808.356 3647213.027 3921160.199 3665172.056 4002822.728 4352770.551 3955814.43 3831632.249 3520481.904 3163801.754 4123932.583 4122780.166 3325664.972 3322065.234 4689878.217 3951534.595 4392950.004 4728427.814 2743987.772 3141436.662 4436462.343 4121587.986 5483058.534 5423616.301 5906510.552 5184908.053 3363584.871 3257919.96 2842639.047 2961782.579 4337939.335 4442422.724 4482175.129 4328173.517 27281.10861 24345.75231 24026.19157 22994.14795
(2R,3S)-3-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid 3504953.131 3390100.1 5392577.931 6014385.153 3931878.776 3948926.685 3684039.844 4005416.444 3420244.79 2548057.959 3210270.714 4410803.231 4846273.786 5485036.503 2658864.41 2786383.062 3831069.066 4043257.769 237654.3538 3037867.695 4261569.378 4698916.646 4316237.913 4526298.281 3683655.953 3283524.647 2410790.036 2348788.991 3402538.548 3822948.673 2965004.961 2775241.802 3776134.635 2641231.944 360141.088 22156.52839 250940.9993 237606.3877
Dicyclohexylamine 3971004.731 3398242.93 5670666.247 5243140.016 2056593.27 2179206.423 5839799.12 5166006.136 65845.89529 2449012.312 2207585.755 1951335.28 4419714.736 4238190.831 2956878.872 2538371.003 2569983.195 2309986.478 382836.328 384966.0993 1013583.229 68149.8793 670694.3771 74938.78628 75756.78966 714513.753 919245.8107 884379.9098 1090010.97 70152.71702 5142178.087 5415586.212 5742414.27 5043287.475 24119.79911 157061.8718 20937.23945 21937.92702
4-(5-Hydroxy-2-methyl-2-azabicyclo[2.2.2]oct-5-yl)-3-methylbutanoic acid 1990747.168 2007746.35 1617702.403 1712925.467 5696951.106 5765662.82 1181156.35 1051886.145 662038.1029 753167.7222 63824.47756 91740.14068 184878.9788 194134.1098 99204.63382 72393.12108 179070.0607 148732.2659 98238.61508 102450.896 1273714.685 1039682.849 1775925.077 1639888.922 2381820.523 2068177.068 2025435.875 2115705.267 1731430 1736387.847 1186399.273 1298797.355 1060507.964 1266534.893 30077.92755 32447.15711 26584.29493 16669.11081
306 1977625.828 2025633.529 1932849.059 2147155.471 1524804.183 1781171.437 2021763.06 2062292.197 1762854.446 1642573.074 2361236.349 2205417.628 2426656.998 2569844.944 2600184.615 2275445.443 2311686.743 2138620.944 1804131.203 1624655.355 1775469.139 1886139.79 1866301.538 1773394.431 1843536.159 1801768.712 1725184.117 1682857.933 3706684.674 3522880.733 5244097.643 5463027.161 5281315.882 5295491.92 67132.78285 44722.48038 40994.03164 53636.1292
N-Methyl-2-pyrrolidone 1098960.367 1165909.795 3860080.8 4156020.914 482205.3863 498981.8927 1122705.025 712355.6137 1321279.132 1161805.391 3921223.054 5310988.308 1384473.798 1304400.931 1224601.423 1287475.531 839678.3881 1033653.947 1428987.392 1222061.164 675609.1418 512669.09 1039949.627 591066.7808 1276260.683 1342438.81 1051064.865 1179520.256 699394.3754 169082.0604 799824.409 474871.5826 729295.3275 729797.1497 962161.3166 1088192.679 1248323 45836.333
N,N'-Diethylthiourea 3136059.827 3435927.24 3219045.761 3516322.319 2999712.007 3254795.029 3602316.907 3859724.631 3058254.336 3139938.977 1868839.7 5645995.349 2339819.958 2396344.479 3028215.144 2554000.821 3155249.717 2965097.355 1342090.333 2622537.181 3564800.057 4007744.674 3438791.05 3551522.643 3576173.059 3571222.425 4456466.561 3452650.277 2127815.165 2403231.135 441508.2 544647.7415 443563.4319 474799.4514 28824.61659 24104.74805 36745.382 26099.85351
6-Oxo-pipecolinic acid 933503.9482 984044.9371 2353220.64 2725041.598 2051181.736 1796406.846 2556020.383 2156006.077 2448882.742 2440594.54 2080687.006 2108563.203 1835566.837 1563166.456 1879414.522 1461772.695 2494485.549 2491049.715 1750601.491 1835460.818 4479272.87 4491072.282 5078186.87 4955693.515 4687513.89 5419586.705 4677453.376 5415633.109 3121797.009 2984043.662 3393242.324 4117415.892 3465667.657 3632537.309 496016.3835 646485.0823 29077.22085 645622.3372
Trp-Val 60968.3762 63071.19888 73749.24077 102630.0968 1702670.222 1462005.583 3494411.666 3400758.018 741107.6761 71228.89238 5563379.572 5480557.319 4817498.615 4830270.448 5133201.596 4498392.868 4506546.877 4568263.883 5465135.61 5393191.361 1961968.563 2334704.193 3564037.306 3210760.518 685167.066 777393.6175 715865.6174 773650.4685 946242.5475 868136.3825 3712784.638 3800169.909 4387827.926 3544359.358 25282.7255 21790.95281 31999.7675 21271.83648
NP-020078 4620261.222 4467772.715 2804494.041 2934903.254 2491073.016 2335831.889 2147790.793 2199045.817 1422367.821 1299122.53 1840770.583 1693684.453 3283939.786 2945165.07 1078328.46 959777.0305 1110751.148 1066475.859 725057.7728 141237.9625 1241312.81 1200076.697 1018502.46 959571.3027 1406004.225 1441794.785 731584.8886 794832.5585 286292.4037 395990.8518 2525341.241 2072998.284 2295171.317 2538523.041 31666.28724 72483.48797 65855.25923 104007.1769
LQ1825000 5575354.179 5057972.857 4381832.102 4765187.426 3858031.081 3866633.042 3575313.55 3453121.846 206347.9131 4860327.029 3333759.6 3126449.354 4100028.055 3857051.468 3448168.219 3129261.868 3788737.816 4096565.594 341207.9956 248479.2853 5393917.584 4229566.04 3496398.234 3674608.887 3172555.275 2882599.024 2686501.245 2906540.458 2588140.046 2717705.581 4196112.068 4253192.64 4862704.118 3989086.367 1881273.792 1799891.867 1855872.685 1749600.819
Taurocholic acid 111284.2129 85938.99252 98309.52101 99335.13216 142239.0852 89058.32855 104325.7495 110448.3455 4200791.619 3913253.763 106857.1709 115180.9214 106972.7552 116295.7253 112316.0498 111127.9609 123823.7805 128573.2885 5540281.078 5534053.231 216975.049 227763.5643 191270.3312 218709.0599 309218.5142 312669.3784 447798.7501 506257.6718 381535.9679 440253.9154 109246.1187 127098.8414 2188424.563 2188424.563 15239.7662 16316.10084 17995.41023 23372.40767
1-Linoleoyl glycerol 2667266.739 2649884.147 2465040.219 2804835.048 3219895.494 219444.2086 200591.7259 803683.6697 562316.617 78010.54723 1859585.449 1836902.187 1927531.285 1730907.217 1527133.465 916052.2275 332364.9358 119325.0825 294844.0872 567830.0534 83324.85209 768445.6446 82974.72013 438713.0039 508460.8584 447924.7411 530082.3074 759984.7627 725334.5689 631149.9967 4749555.358 4749555.358 493220.3165 323697.4011 68891.79589 628047.3216 291177.6045 334753.8557
DL-2-(acetylamino)-3-phenylpropanoic acid 3501961.494 3585362.133 4153192.447 4032876.488 3882871.939 3776091.273 3342204.089 3365349.491 3952941.522 4010162.42 1849783.75 2186674.802 2364230.502 2477729.609 3016707.316 2688141.778 3330796.683 3348320.346 1835803.322 1753133.49 4372571.036 4126239.968 5463686.762 5538228.598 3550450.182 3506137.141 3601555.457 3845627.887 3525097.71 3570696.076 2962616.143 3217434.714 3196160.206 2977339.065 30837.78458 24387.98958 19820.12885 20174.20551
gamma-glutamyltyramine 463111.9463 435660.8871 518764.8067 493354.5376 519161.2531 504080.5784 2279747.609 2144665.794 1826673.505 2255316.65 430384.5779 470285.9176 543090.4209 609725.5349 356288.9305 298727.4296 257466.4157 343227.2207 3303383.237 3083836.896 2145918.902 2425624.649 2269162.631 2195792.607 1962576.186 2186202.264 1699636.828 1745954.696 2346204.818 5547576.758 547636.7947 548172.8686 2945253.567 2945253.567 26993.3601 24577.10407 24487.36628 23940.9317
Veliparib 1034975.301 1005613.309 599786.9963 694578.4324 4944357.153 5379468.525 588599.2109 732136.152 634306.368 572118.6843 551926.0611 614389.4523 1433671.561 1485904.957 934175.7503 575556.1896 1331024.727 1277105.372 1563990.959 1392503.171 3928930.389 3774450.259 1383488.805 1108407.286 1451849.983 1475327.525 1609769.297 1602257.723 3911789.611 3997750.477 1267799.002 1314756.236 1363805.044 1247213.889 83313.90375 76365.87498 88265.62469 88690.3377
6-[(1Z)-1-Propen-1-yl]-2,3,4,5-tetrahydropyridine 3815219.396 4074192.975 2889324.123 2741991.992 3848981.985 4186995.085 2208490.461 1936366.762 2871166.774 2796979.76 3655171.489 3595305.951 5632182.142 5598738.595 2158358.385 1603742.484 3189890.671 2760865.228 2275005.661 2185179.481 3059783.908 2965719.922 2022096.887 2192037.389 2120055.057 2365351.266 2000508.459 2041972.866 3739744.842 3690455.054 1800747.317 1774143.344 1985570.963 1732589.029 30844.39104 17362.62544 44135.44734 46725.34069
(R)-3-Hydroxy myristic acid 4062195.81 4084554.812 3342120.272 3934831.735 3460115.808 3280638.63 3493508.113 2956494.094 3128474.168 2814574.847 280886.6521 402726.1652 3872192.616 3274239.732 3412218.266 3275563.501 2771868.808 2754955.901 3158977.559 2831354 3674757.406 3591514.2 2908552.844 3869260.104 3193655.934 3045242.231 3178554.624 3073042.448 3248508.919 3097826.631 418716.815 3871840.278 3363247.914 3952009.399 205818.1734 208999.4995 277496.6848 469873.0714
N-Acetylvaline 229562.4619 272591.8882 3809498.374 487097.2458 77105.67612 2051956.171 5044291.444 5297912.034 2238151.455 2552945.145 253887.955 107017.1983 275659.8317 297639.2129 3520376.125 3616121.518 3865134.432 3770660.992 580686.1636 2383296.409 3379031.466 3365392.85 5315035.698 5073116.101 5544329.852 4957122.745 4149797.864 4352467.593 4868073.587 4884056.905 133908.7019 4574856.241 4048462.209 4584279.438 120303.2317 164514.3011 205773.9066 225914.3471
Bethanidine 240378.3901 204545.1904 697284.4284 543933.0587 555616.5595 540441.1048 804024.9789 765317.1932 461239.0135 419329.5094 188920.357 215449.3489 429969.1646 320231.383 112832.5735 540795.9415 369787.3996 365255.1657 717397.5765 518839.0033 2909950.282 2766375.364 1611561.198 1343881.019 5662377.319 4998478.74 759059.9695 611985.2714 1152427.156 955204.052 1138744.082 1216227.173 1199302.01 1140574.446 24210.97301 24591.34319 24587.93445 26942.6865
Ethyl N-ethylanthranilate 4471962.826 4757894.93 5536530.638 4721696.071 4591317.945 4426071.555 4789500.135 4459108.895 2679240.566 2252425.01 4351220.74 3939604.498 4124491.028 3777930.543 3517438.894 3293292.472 3919366.313 4239733.013 3377858.456 3368117.749 5346569.956 4966515.199 4648236.138 4024870.394 4687877.396 4280971.303 4263745.37 3831122.758 3240629.831 2985796.027 2478471.589 2561460.368 2445108.42 2517327.078 45560.61291 68231.30914 131176.7738 131316.788
7-Methyl-2-benzofurancarboxaldehyde 1857247.918 1820438.98 1665025.277 1441705.408 5074460.411 4933988.527 1427138.316 1502565.602 1643612.901 2041921.687 973299.1861 910609.6123 1299301.718 1211921.279 1035830.289 953479.4741 984097.8714 1012804.921 1199844.738 1188383.564 2466679.415 2898561.509 1968127.916 2053525.268 2164605.017 2081559.949 2138208.463 2113492.36 3177540.185 3170072.974 1792492.751 2019577.71 1867106.494 1826496.497 963260.0043 1691894.109 974535.6739 814824.3778
4-Methoxychalcone 119390.199 136260.8414 83008.27107 79132.07777 4106133.228 4380065.468 73811.60102 80012.87287 117536.5258 169817.3567 163740.1718 151765.0186 646783.0133 486694.6062 63990.22426 111440.0767 90381.67397 76017.90129 218818.9844 161527.1265 189981.6389 193565.8869 86052.49762 151831.4824 117339.3051 91708.31778 99991.30301 102214.5444 105734.8563 108726.0595 433685.9724 264166.8653 360023.0087 467780.2196 27339.56566 55426.85196 69846.60667 114844.6003
Trp-Phe 2175314.34 2005267.485 966184.7281 970786.3991 1916741.635 1922624.753 49305.15286 49514.72616 37529.42992 35015.37259 3552000.478 3566682.036 2830822.209 2593406.325 4070873.418 3673031.429 4322983.796 3867560.97 38743.65053 36951.8834 1803723.023 1757407.252 48707.57226 48101.41277 36527.70939 38467.2389 36341.94563 35778.52549 35746.90899 35983.4444 2976978.545 2976978.545 50625.05683 35944.38598 28013.65695 17499.37089 13625.36027 11961.63524
Carnosol 670247.5744 710167.2661 749445.4739 759296.4713 886793.0275 953861.3866 1106416.988 817618.4514 907325.6064 921752.3256 1720047.423 1712211.589 1223759.459 1040751.576 651212.7734 567393.8181 986350.7805 996926.977 821432.6701 858568.5839 3123238.243 3612184.031 5365744.911 5473980.944 4939525.939 4890239.039 5146829.764 5138034.138 5453855.752 5300708.217 2579719.66 2608295.17 2507189.368 2618983.28 166395.7881 171037.9765 165799.3191 168537.2767
Meptazinol 2282961.377 2292330.707 3707587.07 4142507.005 2799582.767 2996263.689 2696854.655 2489450.148 2055822.356 1784019.597 3571447.824 219840.9057 4488856.482 4256313.111 3023425.628 2720750.577 4029845.389 3394869.207 3427673.817 3324181.794 4027212.402 3801880.381 3085989.761 3241197.495 3708836.228 3597601.454 2146561.991 2096678.992 2474656.809 2410415.982 226303.414 3282551.987 3282551.987 219593.331 99303.44442 210655.6095 148019.7156 173647.0087
2-[(2Z)-2-({4-[(3-Aminopropyl)amino]butyl}imino)-2-hydroxyethyl]-2-hydroxysuccinic acid 68290.3455 142607.1353 91330.49506 238622.6765 92514.16397 59546.50689 1737564.63 1804534.755 4547785.388 5057429.678 109440.8805 538238.0632 74560.05968 111101.7285 67764.98605 62356.52394 172862.7128 119535.31 156923.4532 5287557.548 3484344.084 3570855.4 3684558.269 3886244.229 3720841.005 3961104.448 4382127.072 4558016.604 2871133.745 2815862.163 90989.82652 79188.32282 4905169.751 4905169.751 23438.96623 22032.49342 23252.77571 24563.29554
5-[5-(methoxycarbonyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpentanoic acid 309277.883 290848.2502 204418.0774 83328.71215 287943.3194 372361.2344 54709.54462 46340.73017 1118322.369 1041516.24 4369010.108 4519900.983 401804.7497 350649.7683 142610.6347 125392.6774 48500.17847 50074.98057 2563248.503 2732792.057 81415.42743 58725.89317 308932.047 244966.3132 197567.6713 103343.7666 340003.633 185770.7344 61377.57212 190583.8161 801849.0843 815600.0697 798850.6817 806906.1332 41688.95893 30489.46852 37754.16224 42699.34937
Glycyl-L-asparaginyl-D-leucine 221456.6807 68757.63559 83540.51958 176027.1785 2827492.701 2573086.73 3549231.583 3006536.527 3102174.346 3180596.426 157741.9343 169489.6164 69991.04128 67456.47827 2866449.42 3179711.381 3245365.718 5314682.016 4191366.806 4227014.272 3519264.498 3539310.42 4406444.874 4344225.234 3536297.305 3706748.51 4143798.974 4410459.759 4040607.455 3826500.309 4746609.982 4774160.805 5021019.505 4674924.227 31151.60534 26551.45858 25910.43805 23764.84693
Gly-Trp 4507573.396 4544540.562 3600469.331 3413183.292 3197966.738 3536464.931 92303.70011 90494.69558 96398.43892 92783.50825 3892919.344 4161260.211 3646765.144 4001780.345 4684890.05 4430245.469 4999864.827 4941948.673 102843.8238 86151.4007 186174.367 98161.66799 87309.20555 88646.59078 86019.45474 85873.0341 85899.73754 90833.60534 82085.89993 80595.06906 4953170.104 4953170.104 159545.2601 138462.9286 20858.54926 22857.32498 23854.17279 29846.85949
Diethyleneglycol dibenzoate 760472.3034 747091.223 598982.3363 425259.6566 568119.1466 534434.844 559934.4485 535766.3987 566242.9949 510153.7867 717556.7972 630355.9592 883048.1179 698174.0201 358446.6704 352794.5143 295074.8877 336352.9276 395668.9967 348539.0673 5247947.064 5061869.305 794421.9245 740424.2489 1905428.138 1658913.734 651890.284 606163.2255 713387.1586 749827.842 1841249.994 1300315.966 1509509.863 1776005.199 1081387.305 174702.2642 75205.79262 203824.1051
leu-thr 50091.02504 86566.66381 31157.30265 33644.57474 34968.66671 48938.64359 1459936.203 1476730.129 1970983.811 1898913.412 48882.92973 94984.84262 46811.1136 125930.6947 93498.85934 181669.2741 116796.6846 52969.57548 4893458.235 3048733.449 1387363.458 1466888.135 1873887.484 2164254.887 3210377.309 3407509.577 1205622.894 1388810.679 2301112.678 2152191.596 96579.51648 40985.34901 3608916.146 3608916.146 9430.760744 18223.68947 37207.23469 34322.20397
N-acetyl-L-2-aminoadipic acid 1887260.461 1382097.748 242141.1428 2188990.885 1982091.784 2303666.055 1596708.024 1457776.041 1214881.489 829957.934 1660011.947 2038427.686 2427184.531 2925234.153 1091190.599 1557924.422 1949148.702 2107572.905 2102282.729 1675161.376 4901372.514 2435281.915 1995355.194 2238899.68 1894138.779 2149141.645 1898191.278 1950588.063 1834709.995 1729861.577 2401016.181 1788693.954 2357373.34 1206345.456 75437.23708 48788.15401 44466.62173 187496.215
7-Mercaptoheptanoylthreonine 616518.759 566474.631 524423.5857 394116.6439 341619.7828 336555.4505 298287.5695 340104.493 74994.15827 233447.9351 451302.2552 374552.7462 188092.5966 529303.9535 133337.9107 117180.2638 155256.1957 118614.678 229044.9825 248200.5072 3164497.966 3028940.231 4944267.048 5052007.148 2032709.667 1758448.001 213602.3364 249761.2535 319272.0268 127106.3311 1231346.758 802313.9103 1019571.339 1135877.146 25701.89136 23179.06224 21122.84471 20465.459
(+)-Retronecine 2098050.863 2482331.658 2370982.401 2703146.82 4005632.554 4258952.583 764199.9062 2733902.308 1386495.785 4437093.75 149044.2885 142702.4569 132422.5649 319917.0989 486406.1234 586178.4116 396956.7107 382186.3579 589845.7416 692624.6816 2963729.415 3059382.857 2800779.715 3086199.224 4453822.626 4576196.133 4858671.292 5087901.37 4316517.701 3720037.045 2153359.628 2759826.591 1654791.4 2579565.503 118572.5144 180803.733 251332.9327 400726.666
N-[(2S)-2-Hydroxypropanoyl]-L-phenylalanine 4371890.296 4263043.394 4553913.747 4859326.05 3711991.006 3786001.824 3873845.989 4535088.062 4592058.87 4388552.103 2202158.392 2283544.809 4158685.93 4379477.681 2499986.277 2314748.704 2880495.395 3003522.792 2216515.294 2089325.691 4632914.947 5068326.82 3545318.841 4049951.248 3849102.402 3565690.643 3893837.762 3844449.694 2793135.502 2951565.105 4173134.607 4135714.755 4371255.088 4089860.262 18449.22327 20875.7758 20652.53584 20581.79792
Dibutyl phthalate 446414.4751 341938.9344 159557.5291 167084.4644 262706.6042 174973.9401 158137.3951 143872.2591 110856.7856 510806.9476 395695.0937 435454.8163 575190.1777 528616.0223 144741.291 143041.3007 143732.4604 268267.9108 121737.4312 99511.58122 4980159.221 4999675.234 649140.7561 724451.5757 596372.1954 529058.7631 526504.7012 477502.5647 785295.0606 887106.8428 1038059.26 998170.3586 998990.8656 1049481.843 129406.4483 201111.92 136956.0588 102667.3439
15(R)-Lipoxin A4 4300316.283 4339555.708 3298507.041 3334175.103 3864781.362 3952443.971 4202821.237 4473601.133 2913949.43 2661323.804 1596160.882 1612840.062 3992629.435 4170762.948 2081265.071 1989651.218 1505449.175 1511004.757 1239668.446 1322404.531 2692499.078 2712165.674 2395555.365 2257376.918 3606943.469 3816637.543 1358161.906 1355909.323 636199.166 625304.3573 3954545.061 4759756.842 4838965.132 3837273.25 41520.38647 76207.84041 61361.19041 111172.7892
4',7-dimethoxy-2,2,4-trimethyl-Delta(3)-isoflavan 110759.4865 113468.395 125184.0808 116338.9361 107510.3055 95206.50837 141782.9222 163826.8309 134048.6469 125802.0027 135468.2718 128628.5891 111742.1083 117122.2904 90273.05498 92273.27264 93379.61735 103601.5673 117842.5557 106839.0361 4808849.298 4224676.81 175143.0872 159850.4163 148906.4435 150614.5497 138448.0634 136700.5075 120086.1463 122450.8044 409266.3303 578411.2283 639730.4263 577451.259 50207.21172 90173.08846 66287.6528 76042.29841
1,4a-dimethyl-9-oxo-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid 1638215.416 1449776.231 1000246.886 929288.0975 865363.5015 798151.6058 603354.6384 568292.8174 627447.4646 534414.4369 981086.4337 969316.8158 1139368.188 923682.3453 438680.9431 396300.3903 531955.7669 556407.8366 129072.1599 115754.4114 3752352.275 3741077.466 4500703.902 5094412.391 5067764.244 4994729.938 3010357.746 2972678.139 3326643.951 3250849.809 2709593.758 2097818.612 2509229.948 2704175.178 116275.9928 88551.9464 116983.8126 104126.0997
Amfepramone 2728971.389 2639454.212 4421599.037 4481106.331 4153263.546 4618860.44 3282044.231 3194323.864 1650001.527 1399855.632 1659848.329 1602232.869 2842577.373 2828705.437 1083328.923 1021642.051 1097884.851 1026890.942 1788774.643 1643070.183 2935522.897 2828930.069 3538536.079 3394445.121 3313818.987 3061614.344 1270737.051 1210347.529 2865859.18 2707772.919 957543.8814 988954.1846 1028519.226 939929.4899 61330.71087 42663.89322 39274.54794 53524.54258
5-Hydroxyindole-3-acetic acid 1081698.439 1157660.442 1430364.981 1360592.457 1380901.463 1709877.603 1868149.152 2001841.262 1150764.518 1051372.891 3788555.93 3556881.969 3016999.929 2696475.908 1122748.713 769386.2081 1400223.828 1053287.749 2079818.579 2364928.694 2613408.488 2702526.771 3274288.077 2883594.317 2496822.331 2456052.647 3837059.474 3772055.06 3823077.122 3723935.234 1943765.839 2871006.89 2615637.279 2254678.515 32019.30321 20430.20095 16904.62601 13780.87595
testolic acid 34100.26354 67983.79914 111564.4715 103014.9088 91023.8123 80752.6352 222068.0247 251005.2514 128968.9396 120340.9651 134832.1717 154550.7873 97439.62307 117211.9666 65177.89146 80240.12702 106948.9984 155851.0769 160915.8274 106292.1063 4578212.477 4607318.67 3904492.798 4030227.49 2498426.276 2599246.766 3598097.686 3479514.543 2639639.963 2417308.544 2135603.706 1779485.681 1707407.107 2446492.439 32414.67773 49150.66198 65190.98898 124986.8122
3-[(1S,4R)-4-Hydroxy-2-cyclohexen-1-yl]-L-alanine 1844489.17 1894266.297 2915057.131 3143003.529 1966062.409 2160283.569 3662255.026 3935810.708 2152873.503 2053753.302 1895940.911 2120429.703 2031535.05 2106103.448 2843484.025 2682484.449 3995753.734 4165693.764 2665024.05 2646301.528 4337871.838 4726376.26 4192962.781 4347635.353 3249088.744 3263189.611 1644778.084 1548323.453 3070253.25 3149438.136 1370713.335 2961419.094 2489723.924 1865528.334 456828.7616 25020.60564 228302.5022 193812.9006
(+/-)8-HEPE 2146167.81 1865769.337 2397325.757 3360689.279 1662646.349 1277344.549 1696059.255 1746921.897 1885364.918 1858583.381 2034837.157 1763122.948 1644668.049 1435316.598 80740.58315 1543477.625 1997353.842 70702.27118 1620070.774 1544316.975 1843301.753 1907869.634 2162431.503 2268420.672 2414582.413 2180489.183 1894945.667 1759218.904 1233463.224 96840.65315 3106346.398 2636158.942 2840306.308 3280202.868 36285.76748 62377.87114 67770.18412 111241.6959
(3S)-3-Isopropenyl-6-oxoheptanoyl-CoA 2581519.592 2885920.211 1985034.732 606082.2461 1152156.735 1509901.475 3743602.073 1605278.038 1620270.498 1143095.732 1080768.961 1086603.492 978488.556 1715608.185 1498926.044 633629.5352 587937.6605 498549.4946 296027.5229 503570.1796 2381479.186 1059957.848 1023563.995 559785.1823 766028.0872 702553.964 2178716.323 780799.8456 2031230.614 1101921.774 2875703.46 2663621.065 2809412.835 185903.6473 40596.51566 12444.8786 8550.527454 6615.401295
2-(1H-indol-3-yl)acetic acid 1753962.607 2031802.925 3157782.059 2734806.709 3360637.136 3101900.397 2598359.116 2635053.044 1906091.167 1939373.672 40765.2227 39325.08567 1032451.746 976817.5534 1810573.353 1706528.954 1432489.016 1411989.657 45391.75677 44260.27557 1468959.891 1350089.778 2665501.939 2584220.393 4500051.302 4653701.362 2673724.997 2709731.716 2755599.301 2776704.119 1972757.834 2119931.292 1963414.677 2024526.992 27749.70344 19622.7219 44932.08568 34496.31788
Brassylic acid 1482889.84 1638671.587 1603570.161 1535359.939 3608947.763 3961226.842 1383657.504 1247808.127 1466936.684 1493270.909 218314.6067 224156.6081 739893.6094 732131.4955 432166.2451 382733.4496 580199.4153 543599.0717 143545.1831 310963.9332 1465849.98 1628363.982 1744902.837 1801486.014 2523958.87 2571817.329 2531959.869 2582415.998 4189362.188 4247927.855 1100590.729 1316240.254 1510085.696 921517.4872 33608.9472 33637.84087 73304.834 85593.66879
his-met 971831.4879 1017149.703 2245536.999 2188228.032 1887584.717 1796513.925 1955609.583 1938830.83 42950.59746 42399.37916 2044464.38 1980362.948 1728439.715 1725106.582 1628950.464 1502462.734 1758081.42 1685682.671 1813557.086 1891903.402 4586712.203 4383514.549 2380066.041 2199194.216 2362585.565 2303121.153 2617555.587 2982201.029 2481431.427 2582852.99 2223670.279 2402232.728 2278569.388 2263023.678 22820.64668 17900.78642 18247.64233 21549.43597
UNII:N506B45LBE 1231622.513 1266383.273 1335882.487 1382277.372 1223904.99 1181802.075 1406346.954 1522180.965 1340796.715 1352681.826 2315903.548 2173228.181 1831563.644 1825829.43 1708326.705 1559805.187 1821056.739 1740782.884 1633925.333 1518653.727 1125457.633 1234007.841 1303452.595 1280186.983 1517160.098 1508623.823 1272257.871 1261497.148 2907291.957 3033943.142 4456200.708 4198032.185 4335507.269 4414507.912 26640.45789 17122.74256 18094.02659 19807.10412
PPH 1732045.283 1756236.622 84684.50792 1336339.904 1203235.482 1310287.766 1245871.436 1161242.207 3106213.538 2766785.864 1605789.428 1711716.995 1834580.976 1749709.708 977784.3422 874878.3909 1671734.544 1648346.839 4450524.481 4553428.533 1645624.103 1740866.953 2946469.499 2746708.734 2646170.556 3127954.734 2415585.595 2287395.973 954126.5167 1341346.178 2151448.418 2452811.217 2221007.572 2229610.409 39471.93147 32624.13118 33047.23701 34207.60863
2-(3-Phenylpropyl)pyridine 1201990.596 900831.3446 876598.502 342933.1724 976082.0948 119961.8908 111809.7897 97619.21589 122830.7953 111428.0061 1079740.347 1099965.381 1054617.991 897058.4975 129523.1774 112440.8342 143946.8534 113922.0805 176660.4495 102612.1718 961646.8271 1022750.545 153857.2356 1077132.763 1306089.583 1082284.979 99866.24812 107594.7688 567694.0165 105851.5414 3228718.604 3340172.985 2974381.434 3418108.359 49313.71491 105129.0816 66129.58543 102999.0179
Matairesinol 105950.5242 81593.53713 74820.45204 75839.12907 136232.487 131009.481 74099.08742 69648.82869 95337.23948 104156.5528 61470.29732 141126.9459 67182.48133 64777.73564 4117564.646 3585543.18 58522.95348 60997.19858 123883.8359 129754.3462 70393.37081 85863.13442 97183.69971 96525.46353 105749.4469 95084.91271 113924.0124 118108.1512 93411.34553 90256.42087 253886.9695 253886.9695 245213.0743 307766.2626 32048.97641 18591.75806 16499.74235 16789.01264
3-Amino-2-naphthoic acid 689007.7862 639973.9585 489680.7132 845496.5429 618657.136 659816.7012 714290.8805 756500.4981 590028.5185 538668.8943 389827.5257 691047.7264 784413.1617 786048.6245 362919.0525 394843.0196 549222.3738 568995.3438 665617.2576 597427.6486 3734660.924 4533878.062 4339455.858 4116887.581 3284902.131 2857151.365 1981543.527 1865773.309 1044133.62 1115096.271 1397217.697 1407312.154 1352945.152 1416436.717 21267.49674 16938.25051 18121.84767 19729.30288
Kaur-15-ene-17,18-dioic acid 82690.98448 97018.29195 228743.4267 179187.384 150872.0833 226923.7452 152950.8434 150951.8895 49685.94047 132999.9429 33904.97416 132138.683 1236938.969 1209268.831 37111.7434 115913.3792 231875.4661 40533.59218 49379.61309 218589.534 4479058.808 4292136.136 1939002.44 2040976.587 2334011.59 2409570.213 3771365.115 3270715.257 3944982.108 4573704.497 1577894.23 1376744.707 1670175.211 1481204.554 24909.34629 22182.19327 19538.32981 37416.97002
Cyclo(leucylleucine) 56601.9728 608949.676 3554780.076 3820718.046 2598024.91 3046644.75 411810.2352 419032.5143 106826.0864 137373.8619 66658.09459 67362.25382 1111688.969 1174312.118 834093.7738 820765.2851 789131.9042 870375.9356 105860.7018 108162.0957 1343189.782 1430319.085 2461721.401 2253107.253 1257077.878 1426904.82 1681772.074 1612027.413 4210095.799 4398774.839 66255.90196 960214.2615 960214.2615 141864.7507 142437.3526 612868.4353 747975.2148 896502.3374
Leucylmethionine 122002.1512 122333.4092 134976.4371 130763.5106 121885.799 119531.3553 1670981.333 1818091.884 2771194.823 2972969.555 138413.3303 131712.8257 115981.2931 287712.7724 134028.2597 94410.25531 192947.8264 165118.0635 4107562.744 4274563.089 887306.4912 192273.2645 2456641.238 2431428.084 1815544.507 1974449.226 2220906.549 2440103.21 2804143.204 2662606.688 135905.8329 3444552.117 3639588.307 3458980.797 37530.14619 69803.77953 46983.10759 41653.59949
Pentyl isothiocyanate 796659.0709 759701.6816 776789.8406 779938.6684 744517.9424 823353.6246 809512.5156 810276.6794 585696.1659 667316.0468 3823249.131 3702733.348 3833616.172 3759859.61 4504279.48 4487826.704 3706310.718 3881501.291 3800336.618 4361878.819 1111048.088 1303900.073 831793.0479 901543.2625 804121.7275 615133.3448 663902.3251 762946.7551 728648.7849 813541.064 2105003.136 2076988.645 2115769.719 2092038.199 477381.1604 501071.5905 58567.49905 477911.5034
N2-Dimethylguanosine 110907.0138 72874.82923 77124.26669 2889213.823 3000403.283 2755400.073 3342634.918 3438917.181 2298515.613 2293390.918 70096.11585 65078.76593 3184739.522 3514277.72 2260621.389 2267418.656 2464597.935 2315085.851 54229.79155 1927390.01 4342255.502 3952403.403 3539669.395 3676927.174 2799455.029 2614409.523 2735378.469 3047334.207 4015501.668 4055705.707 68908.71656 3437584.672 3430423.037 3437836.606 22299.688 21801.21332 21494.81737 23848.6002
Lercanidipine 522919.9339 615128.7236 498242.8632 547369.831 541811.1406 539720.6468 790080.1943 497419.8298 488311.9772 724341.5316 630065.9271 584157.7971 740686.5717 827334.8434 531692.9609 454041.7749 2022318.323 943127.2761 833976.5842 484172.5353 1845197.252 2564475.061 1413416.12 1989129.609 3291180.875 3112436.198 4349671.68 3579651.199 2985034.872 4129922.231 641339.3184 1308460.651 1463764.338 1317277.684 43035.25101 35308.41732 30332.38478 29848.44727
NP-005146 128288.7841 73755.04482 112780.1766 129425.0592 237624.4979 228742.5457 1180028.195 1323057.078 70473.31556 93267.7757 1827365.291 1684034.282 92216.58497 93385.75496 318539.3599 132178.0515 191861.565 90181.80877 283522.3098 120215.5063 2591885.731 2647309.426 4355070.197 4619875.43 4253614.704 3882784.314 2608253.247 2731536.033 2736527.544 2550644.064 1460378.392 1751577.255 1420212.392 1549382.44 32302.77661 20218.72111 38933.85515 35424.75438
3,4-Dimethylbenzoic acid 2105148.596 2253670.276 2682789.324 2668084.867 3760019.359 4169423.728 1959040.681 2314919.907 1199443.704 1229764.525 1053178.674 1172329.088 3192346.668 3364905.176 1956630.179 1777828.558 781989.8384 837178.1488 2212954.395 2045366.854 2275723.473 2173395.694 1813558.145 1791806.714 2000393.031 1820151.752 2246958.542 2053962.061 2703938.61 2653419.789 2169204.427 2391919.252 2136352.824 2248561.925 146955.9587 185538.5323 179189.4585 651529.8037
(2Z,4Z,6Z)-2,4,6-Nonatrienal 342694.4669 311574.5448 1059663.655 1041265.306 755458.6419 879086.0355 4193735.558 3917764.772 1117641.758 1143229.758 566899.6948 540448.3491 212074.7464 270053.7711 156489.9169 816264.323 400569.6146 432215.1996 787032.3603 658780.097 3806312.612 3751873.897 1781996.023 1880788.412 2765762.911 2815821.417 822722.8647 913054.9644 4609345.371 4367105.281 1107264.705 1140221.338 1093548.596 1122701.756 484391.4209 566441.9247 788560.8793 851305.831
6-(Methoxymethyl)-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-ol 4372002.945 4211636.975 93991.82604 56131.93447 2114470.111 2144896.095 91145.75081 81904.89931 127509.1609 82535.86784 950955.9477 905549.6043 4024545.882 3921821.687 2619153.997 2300212.036 111093.2194 95247.99477 997670.1914 987461.9197 169613.9915 78054.69076 188411.5298 185118.2239 287722.8423 167124.2576 113729.0738 106769.2464 52058.88932 48224.66964 928697.283 995347.8227 929154.1219 88334.70108 19360.79788 18708.00892 19025.16479 19390.37208
7α-Hydroxy-3-oxo-4-cholen-24-oic acid 41575.47019 39416.00771 155112.4138 157564.6346 1059134.854 1095385.456 72661.34264 73050.4302 104971.5048 134544.5203 1110716.171 1244632.328 44159.43646 41209.30449 43693.77388 48169.82908 1265684.824 1173948.258 63931.31739 60262.01018 2025285.53 2184417.881 4455707.292 4323560.611 2802002.828 2689395.586 4202069.833 4231093.517 3660064.135 3331749.315 1451216.265 1330038.438 1367451.878 1466244.166 34864.83847 24080.96644 31980.76634 39911.61947
Polygonolide 175618.1501 170876.0734 132693.4992 288540.0656 367046.6113 240889.8263 287919.2259 198366.5471 214423.3315 220227.8549 156472.1124 107332.1806 106295.1556 105386.1384 4190800.481 3747757.413 108087.4857 97350.9056 126768.6533 111154.9677 173135.7995 169705.391 362447.6004 142697.5368 184625.9555 121260.9812 454053.9723 258838.3266 449732.3783 440355.3293 449807.0773 528092.3128 442321.4626 475546.8137 131061.5708 161898.925 156777.4964 172313.1798
Farnesylcysteine 233981.3023 221520.6894 2542535.572 2382712.896 2367136.851 2277625.172 97915.74455 105193.1557 49997.89045 83128.63537 67656.43733 214337.2849 282701.0027 2362307.189 113476.3873 52433.95284 81451.56776 59949.40087 50743.1344 48101.46109 160135.9018 48710.88831 58976.07738 49894.44456 105126.6859 52779.80786 128405.1759 92323.37551 51746.32479 79259.48097 4011562.503 4011562.503 91267.26619 92023.47468 75428.71885 65194.10494 37275.00611 42615.23674
Tetramethylurea 2659757.866 3124454.367 3101402.559 2827607.258 3545206.701 4209811.931 3681103.723 3022640.097 303099.0631 205115.2668 1135258.154 1130469.665 1155706.71 1139923.569 1300873.577 1218837.115 1207364.608 1372012.963 192040.417 206633.8823 3234647.405 3380574.634 3283045.096 2888620.952 3505268.834 4343583.173 3165045.216 213059.9848 322909.3982 115234.061 346013.7257 259995.5642 347014.458 233968.561 384862.4938 26162.54578 25174.47578 32243.21155
N(6)-OH-Me-Adenosine 100783.9937 102232.841 111595.5854 121242.7988 91737.36681 171373.8718 111717.3072 116378.4013 140013.6201 195105.6832 93899.62502 157948.3413 150180.3686 131944.0646 110061.8984 135973.4639 135601.5067 139721.3021 144565.8934 107240.6846 821650.4989 985836.6426 208667.0672 196671.8319 4050389.326 4201298.36 82859.78969 83932.48903 102599.1727 166849.8053 528072.93 589150.1668 565813.7877 536477.4748 24552.86043 21988.26942 22303.74363 21610.90612
carisoprodol 1258974.22 1316950.363 1245748.903 1316865.08 3631334.054 3730526.833 522803.738 450557.825 485759.5999 394219.1769 83391.58238 38281.46956 40662.61176 64478.76988 74887.4551 52065.24897 94933.03423 57593.26501 75047.30476 88146.77536 614537.943 571440.4282 642441.3373 695679.7872 1255006.334 1137717.361 1390887.722 1244899.6 1245508.92 1170603.926 904599.8124 808797.0682 860451.7099 901995.3678 32963.75505 45702.26328 51060.21254 70636.43136
L-3-nitrotyrosine 1359427.028 1247733.885 1176362.965 1077605.366 1671533.711 1804093.16 891928.6442 944645.5289 996601.2999 1133314.309 3921161.59 3840636.094 2235912.264 1950234.189 3971995.099 3596838.435 2698981.358 2680319.056 3673118.406 4143153.194 2036120.676 1911778.273 1925659.626 1870675.327 1167927.161 1198482.173 1312859.26 1166724.331 1110302.357 1125255.842 2150913.171 2427809.198 2354870.739 2178594.264 30839.58725 29677.38551 27449.66142 27857.99267
1-Methyladenosine 1813660.996 1546954.299 1997395.368 1919822.126 2199704.248 1719606.385 2152968.808 2353907.544 1571374.363 1522715.578 2765927.681 3191152.659 3983509.491 3630233.358 2759611.184 2248623.756 2569763.357 1960736.466 2401298.421 2355380.609 3347609.731 3541767.315 2676980.181 2687242.041 2335490.815 2291451.647 1830670.067 1686244.133 1357194.673 1381696.313 3180439.763 2468388.356 3131297.868 2857281.116 51141.207 30309.51745 20531.03128 16513.36306
[6,7-dimethoxy-1-methyl-3,4-dihydro-2(1H)-isoquinolinyl](5-methyl-3-phenyl-4-isoxazolyl)methanone 91362.55571 89839.53558 1047825.881 1076370.218 561253.7612 638576.2996 1368703.608 1508819.373 1860524.623 1810024.973 980744.6292 996081.0491 891292.9679 882318.3097 724262.1366 629840.72 1572224.708 1348876.37 1943378.317 1890495.59 1898255.212 1943169.519 3594334.331 3987315.36 2326550.57 2330917.524 2557928.858 2407562.94 984177.644 953249.6254 1961847.713 365601.3824 1554303.077 2138581.42 38228.14938 33712.47117 36999.29089 45847.08453
APK 2342539.352 2298109.453 1913651.373 1781179.665 1845365.841 2051165.524 2831011.816 3482371.751 3245292.319 3237720.075 2912458.427 2981324.375 3112165.688 3040066.788 3589596.706 3681499.674 2863223.144 3091841.016 4157949.252 3846157.765 2287168.302 2349186.024 3505992.827 3342541.648 2664171.609 2349109.398 3448521.034 3250062.271 2325553.483 2763055.016 3624131.079 3841751.751 3670701.044 3665902.269 24425.07967 24558.55084 28557.72174 30183.33618
Sarpogrelate 2735612.591 2810869.11 2764902.289 3165314.153 3056295.33 3213211.313 3203995.462 2823942.903 2570328.778 2183461.851 3707029.218 3734208.282 3462709.787 3507524.631 4077888.206 3875280.786 3973983.722 3651282.666 4128720.328 3357649.701 3130853.707 3058274.871 2410334.194 3185488.967 3145604.06 3157912.867 3062969.164 2823113.758 2556680.537 2324653.328 3847843.079 3976354.907 3993602.328 3834693.31 785394.8175 843446.0063 940646.6083 524429.073
Triphenyl phosphate 200916.7384 196864.7351 461267.4174 533971.5998 3206266.389 3069281.632 132703.161 155911.5426 219246.8285 176683.8414 73767.37482 77518.71834 467693.5892 449123.422 221854.1229 215547.197 416164.7441 357478.9502 361903.1071 392578.8402 1679772.789 1514962.631 306230.7397 382072.9067 494293.1126 452366.9387 463046.728 468978.5599 475187.1135 429268.1247 63028.76639 745215.1608 633458.7605 761966.017 331501.0031 117240.5854 125339.9312 78738.89165
NP-011548 2025391.76 2102805.975 2104571.306 1887334.882 2711949.629 2436369.23 2374830.579 2314393.88 1676532.684 212842.4472 1084811.225 1042126.754 2905402.088 2698924.65 1542138.367 1411350.597 1190305.085 1057393.205 275051.5612 206953.6895 1179536.939 1122642.712 1089940.185 1132358.734 1340495.259 1267360.616 885972.7795 886819.6525 652015.7923 591884.3786 1997290.819 2234304.659 1858703.482 2134083.639 29107.33264 69567.45668 99735.38524 344876.1359
(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl pentadecanoate 1900899.803 1843007.167 2619206.622 2796342.883 2306348.829 1962481.25 1394181.177 1312124.906 1513817.571 1551768.03 1642221.914 1673560.023 1232008.27 1245244.797 1648424.756 1282330.546 1633733.681 1432436.186 1002992.558 937791.2687 198874.2434 191907.5141 203582.8848 2233461.219 1612428.175 207263.402 1695249.872 204660.7575 1449784.786 204046.4985 216627.5015 2373758.224 247998.5553 2373758.224 27666.62759 198999.9477 122878.7428 133818.6993
pro-trp 3286009.124 3502799.603 3168824.408 3218218.843 3343725.764 3095115.96 92552.58412 391294.0372 687722.8376 56744.64829 3450230.03 3927340.937 3884866.049 4014695.822 3275833.668 2972405.33 2879054.469 2984303.746 3770631.346 856225.245 3218658.644 1321841.445 1203893.34 1597836.944 217754.6909 339741.9722 343112.1632 932881.8247 445603.7652 69234.40198 3816258.719 3816258.719 1230445.785 70586.13829 20874.55139 20720.15126 19374.8549 20554.09803
thr-trp 304457.5215 181317.5739 122822.1502 128308.8718 218074.7878 224680.5262 1861111.508 1765280.151 2379904.576 2355267.689 388393.9719 243879.761 194294.5563 217570.5793 129641.8739 221827.4691 96409.06641 186310.9096 4027907.281 3769975.726 1496449.138 1614621.123 2170699.59 2359489.211 1919357.991 1777868.215 1739613.594 1839205.184 1800028.471 1730197.139 244182.1381 236075.9579 2673504.109 2673504.109 33477.66751 26912.53919 25236.11847 25015.73149
n-Hexanamide 166464.2631 278024.2583 285842.8475 233190.8056 805015.3027 998997.5982 269074.4539 303053.955 276752.9379 249000.0395 1895854.905 1837128.308 3992269.986 3902506.785 703449.2489 553067.4927 751190.9362 765181.905 506129.5294 473087.8006 465677.3412 453360.0564 449076.0646 445822.3913 432962.0621 312607.5178 428185.6137 319325.6899 461238.6054 477936.0592 2251375.306 2523559.689 2510128.686 2257381.815 45035.41328 215250.3803 259074.667 31712.0751
Tenuazonic acid 956833.4881 1001058.083 2287345.723 2453855.128 2501770.578 2471606.461 2707256.033 2650868.962 1253404.397 1299959.153 1771849.929 1630296.803 3778787.126 3712122.625 1889356.377 1861762.278 1559139.249 1514632.931 1615400.608 1529390.132 1355932.954 1656683.554 1763455.062 1795683.187 1682468.882 1648640.685 1696720.52 1695533.921 1432776.692 1217995.739 2004081.852 2132026.335 2039230.128 2031010.492 30734.46243 20972.38869 49103.8182 46569.0421
2-Heptyl-3-(2,4-pentadiyn-1-yl)oxirane 2301760.711 2293388.914 3062356.001 3359707.065 2912779.175 2967571.378 2101227.355 1966141.712 865209.589 842980.3389 592017.4696 555597.2688 964415.2197 894713.6135 521439.5731 450312.7266 439961.305 383055.3584 638940.2169 517971.8364 1860130.979 1932099.184 2268510.376 2232679.318 2672571.123 2382812.141 471260.2968 451800.7055 2525702.621 2381571.337 2094427.019 1696874.825 1962470.733 2063358.11 44101.78857 67485.13496 53971.18254 107316.777
Testosterone 2991843.932 3174874.393 577819.2147 621126.2115 548682.7412 601241.7893 2576350.991 2362634.954 849654.8527 755073.7393 669333.5594 598815.8034 406470.0334 384633.6016 1881795.191 1701312.685 1129436.411 1004689.293 906431.6135 984988.0995 2000226.554 2126599.535 2649509.828 2724913.381 2243250.987 1943195.765 4327770.401 3956632.928 2396080.28 2257611.713 2449466.257 2330663.022 2489413.722 2399212.924 61523.2712 39085.58287 42071.65649 55486.77539
NP-012616 5108982.212 4617817.024 2605915.971 2070220.013 192565.414 276724.2793 434863.1184 403814.455 173624.0967 238855.6779 3941398.961 3653421.045 3479711.982 2167514.529 255768.5603 180289.3242 183759.0073 235693.8031 262902.2359 249304.8131 2904462.646 2702586.993 3336387.905 360677.6427 3728236.325 223437.738 261017.517 247413.7698 257433.1113 241138.6192 607354.8246 496909.8012 1043050.33 597895.3911 275152.8109 511905.2378 306111.3213 188549.348
Pramiracetam 2298502.896 2298086.726 1558334.545 1389991.789 3364360.554 3661501.445 1552319.124 1524148.484 1023190.791 967995.2955 230412.8674 407213.4555 889890.4279 965652.7725 362117.852 285485.6427 893766.4755 637203.211 301736.7318 314191.5217 1139834.672 1053826.143 1340233.412 1374037.024 1706989.707 1914074.767 1628615.354 1702296.734 3180244.444 3087962.218 1506758.848 1554049.267 1646198.685 1466912.666 25407.63879 24555.6111 17687.78603 19409.77788
2-Hydroxy-4-(methylthio)butanoic acid 1974198.075 4295019.74 1478271.379 4892752.962 1476800.26 3025887.364 1135562.785 2677731.446 836870.3879 1884724.531 1810952.672 4272094.698 1985821.692 3141217.838 1344800.459 2659382.724 1173713.085 2375815.464 550245.2436 2763246.825 870106.9167 3093971.506 1094473.347 3005434.795 1279846.881 1998702.767 734250.1972 1839645.507 668037.9539 1981047.626 1731922.831 2004687.246 1539132.884 1876105.976 1202790.086 2040722.748 1615881.778 1649512.433
5-(6-hydroxy-6-methyloctyl)-2,5-dihydrofuran-2-one 1652160.129 1668685.512 1761647.513 1786375.894 2282688.949 2317206.862 1193725.493 1147006.408 1379606.763 1387541.189 1825209.461 2025666.303 3775000.218 3082652.868 903920.9603 697756.5325 2530224.12 2121004.377 1249854.302 975890.402 1430431.466 1416340.942 1364028.029 1312856.183 1511111.69 1376821.796 1569769.312 1775499.886 3068135.169 2758113.555 1351099.499 1500750.345 1543329.683 1333746.308 107141.1361 52192.45739 45948.42263 68500.14983
11343172 164209.0633 181120.1871 312690.3331 253688.1613 189544.7532 180009.3648 180885.1526 150430.3873 145203.4197 152988.5015 140825.3874 114321.1975 135424.9834 149627.2032 112444.7875 104723.5235 210961.0451 141300.0483 119582.0506 108989.8825 3568353.943 3812331.095 184078.2699 160260.1982 203065.2045 380636.5794 439030.2839 413372.6436 209169.7534 192704.5561 509627.1465 502414.4702 505594.6359 508728.569 33996.29161 50859.83436 53676.74424 50419.28171
202-791 2049734.088 2149218.35 1990373.288 2267213.401 1838775.666 1735957.685 3556059.258 3535547.785 102917.7669 2737121.819 1314173.26 1332454.404 1849058.966 1687602.417 1883300.897 59833.00327 2243024.642 57435.1273 3464085.754 181349.6697 2689031.728 2638949.654 3046325.405 2641914.354 2523323.248 48772.88604 48937.02 80632.61899 1027880.971 96630.62128 3693602.799 3690565.01 129507.6139 3693041.716 30969.49128 22020.73384 17450.53694 27050.00721
Imazapyr 2718464.873 2733292.378 2260265.527 2261780.419 2312279.849 2251491.712 2548808.308 96200.97877 80413.12586 83592.56826 3332627.784 3399079.623 3054379.372 3224916.98 3489379.826 3210670.667 2834196.187 2784438.4 2864064.205 79337.86718 2293010.199 2223244.14 92543.27937 95295.97946 91304.88756 85506.68666 103802.003 92027.97028 68101.07598 74891.05998 3003178.666 3215549.078 2983124.028 287922.613 18951.53064 20438.73961 23512.72507 27363.30425
HC blue 2 441200.5495 515375.2011 1165388.315 1052067.91 1036832.694 1201917.978 3530104.094 3626444.345 1644154.431 1347713.933 452067.9683 1021183.802 1073881.007 1162801.448 894269.8498 873914.8461 1172708.441 1095010.575 2252218.78 1871239.274 6283574.314 9399392.467 11819433.11 13056176.3 6263471.434 32129906.25 3031655.11 2206020.761 1407088.769 1088963.683 2825999.057 2825999.057 13246060.84 1041813.735 93474.34639 172281.7107 1274132.868 251599.0554
Methyl N-{[(2S)-1-(cyclohexylcarbonyl)-4-(3-fluorobenzoyl)-2-piperazinyl]carbonyl}-3-(3-pyridinyl)-D-alaninate 3142984.7 3144921.758 222760.8747 220143.6019 3047824.584 3507144.108 178982.823 350842.1468 66037.18893 64238.51048 350578.2525 261419.166 317062.7534 369630.0865 421715.2455 298885.003 276398.7038 264542.4614 314222.4773 308418.5601 303250.5543 305720.0703 264844.0013 280018.75 254167.5241 262097.1953 258507.0005 257088.9766 352107.753 282397.0994 213520.7234 246066.6297 447948.7564 447948.7564 14673.73524 14187.28968 26162.72958 15633.03083
1783697 115278.1942 88743.31964 116056.8648 81943.72189 110635.2914 191287.8365 1788108.805 1879416.18 1375361.802 1287507.455 124388.7883 112761.0359 117958.4594 155294.4027 1383803.323 1450080.466 1850701.877 1951185.129 358863.5996 1343357.595 3863684.032 3953296.732 3424547.58 3342933.615 3018852.634 3207371.09 2799818.541 2853060.309 2651449.554 2527628.894 270149.2794 2293791.968 2610133.568 2317515.084 169097.6822 25212.76068 137809.1421 19485.41347
7a-Hydroxy-3,6-dimethyl-5,6,7,7a-tetrahydro-1-benzofuran-2(4H)-one 1090246.929 1291792.477 1592191.375 1513647.002 1179391.048 1268979.261 3525568.007 3074936.361 964726.7751 1091250.178 1440302.043 1178282.301 2617666.382 2748052.632 1657402.314 1482657.048 1600370.16 1479643.243 995979.5145 978158.3507 1310310.283 1401257.532 3558525.6 3676150.999 3165741.493 3055516.447 2156897.038 2355542.724 2722413.33 3001482.249 1757135.91 2129713.583 1988799.648 1814671.295 26029.92437 1047579.361 1076829.617 1002959.803
(+)-castanospermine 3245361.173 3192478.313 3726839.236 3580513.209 2849907.639 3051414.695 2603829.313 2551000.95 3485242.977 3479097.818 1444305.34 1637618.427 3071980.281 3157040.948 2012953.705 1871779.985 2631291.163 2224035.262 156981.3244 391093.9226 3022559.269 3191235.705 2214237.637 2151148.861 2057913.74 2081590.515 1949500.834 2145153.636 309651.5645 299255.8533 2947159.675 3172463.204 2790446.803 3074134.652 23088.39239 77655.49932 78915.14893 73751.61194
Gingerdione 158741.8416 192041.5115 273770.408 285794.4853 298937.9306 276657.8273 1069262.175 1119400.597 342128.5971 387962.6019 303089.7138 296287.3291 362598.4719 338184.3526 303295.1567 246418.0654 345261.7047 346730.6582 443846.6993 468557.1726 2585458.836 2357414.85 2060106.981 2175285.453 2893923.678 3696178.577 1687280.583 1810404.967 1887748.118 1758853.721 1553925.408 1672613.196 1322442.247 1671680.876 161311.94 202136.683 230963.1698 80477.28171
(2E)-2-[2-(1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)ethyl]but-2-enedioic acid 147258.81 184148.1679 136296.9276 135451.3277 206322.4912 172987.1232 189469.6173 198228.906 272204.2097 222191.2551 133439.2121 176699.8443 2931372.925 2859633.799 161717.3455 137929.5898 64349.86934 174550.6619 123149.3325 320756.34 2901711.439 2412694.652 384274.6998 734613.4992 351185.7403 206135.8968 325696.5076 228512.3431 175228.6238 169537.2362 454885.2303 464877.0223 560359.4565 394618.1694 22890.72686 18385.92121 31960.44559 47539.29789
S-Benzyl-D-cysteine 1851917.954 2051623.879 895208.648 875721.0982 3399606.583 3468062.023 1082536.089 1112148.269 295475.3264 346618.9545 1737958.15 1710649.298 1396058.019 1336838.762 533783.2488 500054.1995 779044.0877 693076.9182 98115.0774 440375.9383 227041.4382 246314.8126 304345.2172 313088.8059 277500.513 322092.9564 359034.9556 274077.7187 172393.2661 222682.8239 876874.5961 920667.9053 892806.9454 884621.2922 19564.54182 18993.37228 26834.59231 167310.5329
(3R)-3-(2-Hydroxyphenyl)-1-phenyl-1,4-pentanedione 209718.4955 236190.271 144012.1032 163235.29 3097898.643 2934564.713 113529.8684 108330.3506 149858.4887 111523.337 102264.2456 113925.092 444203.5352 415787.8678 104613.1494 105069.1323 108861.1521 90591.93744 129522.8922 144133.6529 350653.8976 332545.4666 204945.3675 211750.4793 268343.0183 195148.3454 200016.2923 143348.5778 314448.5722 267934.3414 339701.0656 310002.8318 342955.0266 330965.4136 50872.37085 38727.64429 38872.89599 58912.61622
1-(1-Pyrrolidinyl)acetone 261994.9213 243831.797 352884.052 333629.0548 272581.1185 189649.0681 2605796.417 2875563.81 3221042.589 3636859.512 195871.8313 250296.351 245596.3928 251934.9032 2367460.521 2012715.976 2308556.811 2240324.823 1571157.896 1534459.48 3223263.125 2882918.831 2950165.879 2799818.427 2157662.252 2311289.952 2231097.203 2242531.08 2021628.585 1917023.208 195183.315 2913577.989 3154619.433 2909175.532 25070.33737 262249.728 289483.9241 126676.4729
2-[(2-{4-[(2,4-Dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy}ethyl)(methyl)amino]-3-pyridinyl hydrogen sulfate 835108.4797 943601.6042 598691.0242 651531.4341 736536.1896 655433.5346 627584.4223 673800.3342 318701.3221 511800.4199 2304204.622 2339621.17 1275511.051 1434698.236 3332902.55 3056530.673 3258755.016 3299474.733 3059718.903 2394548.948 733488.4872 690163.1397 473268.4262 438692.3654 3127163.627 2132410.016 274040.8315 467407.0035 413591.8542 251395.9679 1212736.18 1382720.969 1091042.326 1304706.683 31622.39627 22646.68357 20301.51387 17123.00204
1-Oxo-1H-isochromene-3-carbaldehyde 1256859.997 1223027.26 1535578.01 1607176.618 953669.9416 952163.0289 1394204.849 1398302.3 1271998.174 1270190.919 2760342.019 2649941.663 2073754.483 2206704.836 3055102.893 2701420.085 3343333.53 3417068.695 2707941.12 2771362.452 1715001.458 1615359.868 1824613.502 1695140.936 1503154.708 1517556.234 1281239.913 1407165.532 1077040.523 1064421.103 2313143.159 2431347.663 2320547.22 2344280.007 26858.68948 20250.8379 70673.33366 71225.89471
3,4-Methylenesebacic acid 656817.7442 631990.8348 1532409.067 1481279.508 627378.1169 696587.9362 3456886.75 2695145.486 247532.1675 324280.8645 186072.0135 603445.3049 1390446.571 1682106.475 747448.2508 804137.7348 727079.4057 596221.6617 416106.6025 501419.6176 3021816.586 3080901.41 1442913.441 1440213.33 2858592.765 2727714.62 494228.7378 824168.9542 3923865.245 3203432.483 1573778.627 1515410.015 1478449.092 1606682.349 199312.7303 228970.6997 789263.7653 1165522.042
L-Cladinpyranose 2167366.398 2502932.167 959006.4983 888450.0766 2625273.281 2828094.223 3237031.915 3411904.882 1314732.664 1416148.509 1086392.352 1016131.343 392437.9118 410330.4715 693536.0776 637974.0417 665478.3604 571361.8898 676890.3038 690311.9081 1148802.472 1209807.968 1032764.83 1024778.661 1704478.947 1518082.099 910394.4778 855016.3027 589009.9459 574052.2324 1396039.067 1550646.867 1503066.55 1403723.339 93801.58781 78508.55396 38953.52486 91406.63949
Ethinylestradiol 47993.8606 45810.56784 229904.7407 228468.7256 204871.9132 176016.0897 201755.2321 176011.1381 89681.21894 84111.77587 1103475.056 1173642.737 267421.3922 271409.5548 87459.49549 77134.77182 476591.1379 481206.7463 922023.5584 848639.2506 3301830.723 3228601.653 1989048.384 1912175.683 2537817.721 2546955.231 2366157.53 2213728.97 3003351.493 3056247.76 1096087.709 1324299.704 1093145.971 1162111.908 42517.00621 25484.15008 26614.5691 32153.10421
4,7-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one 3041886.803 2544824.773 2585253.398 2548959.468 2810960.734 3246902.622 2465253.945 2418354.394 2295517.777 2352375.193 267338.275 265403.5308 219223.949 314417.4379 166941.2455 136011.5793 109760.3904 355833.0448 962420.9275 703379.6081 2306536.393 2768029.563 2688345.985 2384072.467 2894684.581 2220998.472 2335437.481 2945524.681 2087930.986 1847149.014 1752028.472 2067610.102 2220029.442 1686039.862 72215.23517 205531.2822 157884.6547 201957.4306
Isopropyl catechol 2211747.054 2387231.49 1595328.445 1589018.305 2995491.941 2753035.847 1701267.25 1627162.693 2463835.492 2884194.571 1608867.757 1232773.852 961604.9625 1192301.184 975921.5629 667427.436 1031923.829 1064908.464 1379517.831 1252070.522 2113215.421 2985186.383 1674028.071 1538962.273 1923303.713 2464621.612 2142603.691 1966544.153 1723396.14 1811080.545 1754401.717 1991342.029 1716985.321 1837597.966 848687.3228 1048557.317 1179291.222 1141995.749
Cordycepin 1997149.363 1966337.534 1577788.871 1447717.327 1980577.165 2027953.529 1633781.62 1380469.249 1490993.622 1394737.344 2808590.9 2727576.775 1314423.694 1344014.272 3044340.496 2966743.501 2683469.832 2819589.373 1972477.745 2477016.503 2269778.91 2225553.581 3283919.209 3256641.484 3111580.511 3019919.967 1786538.89 1757149.111 1658455.207 1709511.957 2359676.174 2377821.376 2396265.589 2351737.014 23245.32095 33841.52312 42519.90286 29107.0703
NP-020439 395484.6729 325392.9152 1954784.508 2128694.456 3112825.177 3240519.301 2624833.513 2631239.108 95480.4267 83237.11685 130057.1398 1259098.54 399994.7375 405999.1837 359056.0738 346421.5887 1576081.429 1540617.034 108872.2278 106053.5296 2286256.977 2147169.837 1879403.877 1989883.063 1150560.449 1332264.241 3358674.628 81410.92859 67414.34492 92555.78874 1803727.736 1803727.736 187170.5983 103786.9685 33892.21852 21198.0899 22142.8163 22134.64879
2,3,4,9-Tetrahydro-1H-ß-carboline-3-carboxylic acid 956950.2045 1028912.592 442336.1375 463698.8872 1377235.807 1458648.984 125077.3751 123414.2392 442969.0699 497464.7919 307049.8411 300967.277 499107.1108 511943.8777 361809.2658 260131.875 409595.9901 436727.0884 162576.6413 206416.6716 1565158.058 1506508.274 3183735.702 3028268.171 2656732.763 2751473.64 891550.1325 886803.0731 731179.8949 782672.0795 1168220.823 1209894.609 1189607.779 1175458.607 23124.28301 22542.58755 43495.52899 36729.14292
8-Hydroxy-4-methoxy-7-methyl-7,8-dihydro-5H-furo[2,3-g]isochromen-5-one 61699.12639 64729.26092 574892.693 75313.27024 1788883.301 77504.04438 800892.5572 776764.5846 1570679.07 1819112.031 113539.6671 109502.5685 75271.85057 165959.7754 190823.1383 151246.2037 3024953.928 2909305.535 674757.3369 649761.4269 61868.64781 72723.97389 91641.53731 106970.8251 76867.07219 62651.2462 166628.46 58162.06969 84265.24515 56767.06904 76797.31505 605104.729 673778.3846 602884.7738 19530.23528 18998.69268 18798.09966 21215.5194
ML-236C 36088.29304 67593.92265 34757.26499 52288.37213 101635.3099 74551.56891 94918.26331 99891.06224 124557.4685 144916.79 43805.27621 42003.19316 96255.15517 68820.39356 117758.5656 79234.49797 92670.52529 95922.30657 118845.3526 109969.0317 2978751.138 3087263.004 192358.2824 211560.4347 218555.6227 75421.72785 137212.8856 186056.3382 219902.4451 210798.0648 383293.5716 443058.2802 383402.3184 397103.5011 32774.45541 52157.7517 58562.00395 44736.46414
2-Butyl-5-ethyl-4-methyloxazole 1789394.882 1802220.174 2904134.903 2973159.684 2328160.102 2364878.635 1830318.478 1641527.366 897226.1909 839035.3283 982261.0878 1067582.355 1669681.586 1703837.102 781452.7937 764728.6085 725823.7494 698484.392 1122341.646 945144.7288 1882126.609 1732876.618 2270128.847 2229023.869 2260220.642 2030217.946 822616.63 685345.6608 1641748.977 1649518.235 823529.5682 954054.7678 869336.1863 847409.0014 70410.93379 41784.24526 42036.42183 49697.83568
8-Iso-15-keto-prostaglandin-F2ß 1762813.089 1978715.027 1164063.409 1294576.649 1864688.488 1902996.841 1824916.102 1971233.021 1265026.418 1288974.548 266315.0102 281503.7531 2553447.065 2354530.095 1250913.914 1144986.544 682644.4672 666046.1104 220914.2947 167533.738 609850.4546 601395.9993 703103.2279 683276.8623 916926.7081 908677.0283 658158.5367 894608.8974 321749.5858 495201.7518 2061955.232 2086381.651 1943920.134 2129083.846 45924.46954 25961.32789 82419.91142 129213.9975
DL-Nordihydroguaiaretic acid 74917.34456 49656.50297 168526.3159 191618.6383 320480.8609 341628.3206 1252297.214 1191948.889 156341.0755 75582.69439 263073.3657 266592.6131 265880.6839 221533.9161 598789.64 598070.0064 451204.305 494325.5462 286485.7258 392995.6329 2712370.416 2991760.185 1994126.948 1987962.773 2017290.32 2057434.861 2383512.825 2444183.045 3352719.178 3215072.139 1500871.425 1533366.126 1460507.982 1530935.179 51516.89667 41562.50871 40957.31811 294166.9611
5-(3,4-Dihydroxyphenyl)pentanoic acid 531902.2278 458882.973 378214.6401 473998.3393 443250.119 289891.9462 609481.0983 156475.4919 404770.3868 223246.7062 503967.1702 539824.0506 647136.8454 603347.0307 94187.38485 508390.2275 389704.9996 524386.3852 385543.4408 180983.4345 1886354.774 1744542.382 1442393.5 1427522.011 2069864.601 2595596.488 2321071.726 2388771.323 2449996.096 2378338.003 999297.9578 897477.992 923773.103 970118.9143 1139346.995 711632.4168 615568.7203 519491.2022
L-decyline 904375.678 989856.1949 953644.1981 969619.9326 2104789.717 2090731.982 825380.2381 775466.0748 715014.7865 705907.5909 246406.2626 230314.3956 965720.443 903506.5696 742463.7098 647125.1097 2889838.668 2661682.481 853779.8867 806112.1229 1008038.352 966680.0953 876235.775 812897.2567 985338.1379 1050598.22 1304466.522 1302827.762 1356024.673 1369627.849 1167057.712 1188895.432 1270844.295 1141875.76 17589.6996 16145.62988 16931.24123 27097.5594
(3E)-3-propylidenephthalide 1677321.542 1686110.291 586353.433 666413.9997 2838905.895 2827374.473 507965.4352 632330.7386 427177.9135 404928.0421 41044.23398 40551.12354 42451.54667 46075.53374 39018.48463 37740.76145 43174.24849 44532.43041 48819.9431 43932.44977 639455.6457 650038.0196 1316886.095 1296031.952 1283893.332 1190117.598 722928.901 903909.549 1830161.156 1764772.348 639025.1031 656869.3123 665973.9306 635664.096 21017.81263 91925.31038 55056.91626 69005.26785
dihydropinosylvin 67829.83666 126160.4537 111658.1041 99884.23394 94286.91683 75072.51158 42223.88098 152755.4668 130235.6715 129674.401 95848.59001 91550.4349 37503.9466 128595.962 128018.4894 43126.69263 114951.4979 100109.8838 56945.70742 54315.84469 2501992.672 2329205.495 2469924.954 2386903.688 1353656.722 1119233.91 2945172.599 2829282.796 3041871.941 3337834.232 795441.643 817517.4249 794540.9585 801645.0895 15371.32383 139431.3719 18702.54084 56356.78464
Crotetamide 690296.1364 880244.437 678360.6165 663247.0718 693016.0978 886145.545 724885.1912 736905.8709 683389.7553 666243.504 2241511.076 2052929.473 1727314.975 1764580.078 3062152.868 2550186.687 2006440.269 1842195.713 1956241.333 1923797.531 913429.9873 914037.9208 982158.2707 897815.0431 939438.4094 1039433.653 897416.3215 847348.4144 789298.3728 786169.527 1456829.092 1883297.85 1782939.355 1646122.995 49549.48378 44674.47319 51983.78051 11775.88503
4,6,9-Trimethyl-3,5,8,10-tetraoxadodecane 190314.8134 180631.9067 39884.07741 36399.29256 368305.412 324150.4226 41764.36185 43987.82273 60177.93734 60080.60087 52194.89156 45749.09619 2209220.559 2159842.538 1298273.959 1276014.803 1853157.385 1928442.506 61947.2036 60188.39004 51623.06621 49869.32619 47622.13669 52568.29853 58624.34593 52640.92545 59345.12904 58352.2243 63890.35748 58955.92434 1154833.679 1028022.747 1173584.214 1115539.449 34771.48438 21089.04022 27040.3167 38146.9722
N~6~-[(2R)-3,4-Dihydro-2H-pyrrol-2-ylcarbonyl]-L-lysine 222975.5674 240675.3986 220864.8389 227537.9305 325577.1931 403447.3108 577067.2785 574753.9248 630170.8309 316672.7167 278141.8245 453675.6463 233018.9613 202169.2514 3066695.078 2566151.592 1868795.523 1886454.085 80893.20364 106713.8015 977809.508 926424.4598 2193334.24 1966122.372 1014801.08 874131.6381 969068.7198 966577.2139 870086.2668 838295.6385 337361.7078 1549564.161 1621335.24 1557002.254 39848.77447 28040.28301 24651.60702 20017.81237
(2E,4E,7E)-2,4,7-Decatrienoic acid 455882.1598 405241.1554 436617.1624 454990.2579 460963.5619 132535.0232 302728.0121 405215.8385 212409.0336 214270.8307 327275.3786 371819.0003 494904.4252 525627.5437 285056.5581 256037.1149 183892.6205 720458.3438 551711.0452 718275.2485 547284.2875 694798.4359 1128901.049 1007620.802 1593730.168 2019396.895 1473513.701 1539724.202 2055880.349 2624666.084 563223.2442 613594.4559 482887.4959 616599.6268 369155.1045 423384.9381 574495.3075 20252.67475
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name FISh.Coverage Calc..MW RT.[min] inChIKey mzCloudId ChemSpider HMDb KEGG PubChem
Hypoxanthine 50 136.03869 3.802 FDGQSTZJBFJUBT-UHFFFAOYSA-N 441 768 HMDB00157 C00262 790
L-Glutathione oxidized 48.75 612.1527 1.989 YPZRWBKMTBYPTK-BJDJZHNGSA-N 471 58835 C00127 65359
Adenosine 54.55 267.09697 4.67 OIRDTQYFTABQOQ-KQYNXXCUSA-N 297 186 HMDB00050 C00212 60961
Inosine 63.64 268.08104 3.805 UGQMRVRMYYASKQ-KQYNXXCUSA-N 1234 5799 HMDB00195 C00294 6021
1-(4-Amino-4-deoxy-beta-D-glucopyranuronosyl)-4-imino-1,4-dihydro-2-pyrimidinol 17.86 286.0917 3.805
L-Isoleucine 52 131.09488 2.156 AGPKZVBTJJNPAG-WHFBIAKZSA-N 2244 6067 HMDB00172 C00407 6306
Creatine 60.71 131.06978 1.681 CVSVTCORWBXHQV-UHFFFAOYSA-N 357 566 HMDB00064 C00300 586
Adenosine 5'-monophosphate 57.14 347.0634 1.803 UDMBCSSLTHHNCD-KQYNXXCUSA-N 252 5858 HMDB00045 C00020 6083
L-Phenylalanine 54.76 165.07918 4.767 COLNVLDHVKWLRT-QMMMGPOBSA-N 8 5910 C00079 6140
Tris(2-butoxyethyl) phosphate 51.28 398.24357 14.524 WTLBZVNBAKMVDP-UHFFFAOYSA-N 934 6292 C14446 6540
Nicotinamide 44.71 122.04836 2.561 DFPAKSUCGFBDDF-UHFFFAOYSA-N 517 911 HMDB01406 C00153 936
5-ureidoimidazole-4-carboxylic acid 28.57 170.04414 2.345
Xanthine 36.59 152.03362 2.341 LRFVTYWOQMYALW-UHFFFAOYSA-N 781 1151 HMDB00292 C00385 1188
DL-Tryptophan 26.37 204.09001 5.998 QIVBCDIJIAJPQS-UHFFFAOYSA-N 415 1116 C00806 1148
L-(-)-Methionine 51.56 149.05126 1.879 FFEARJCKVFRZRR-BYPYZUCNSA-N 1544 5907 HMDB00696 C00073 6137
3-(3,4-dihydroxyphenyl)propanoic acid 23.4 164.04756 2.495
Valine 33.33 117.07936 1.723
L-Tyrosine 56.58 181.07413 2.491 OUYCCCASQSFEME-QMMMGPOBSA-N 2255 5833 HMDB00158 C00082 6057
L-Glutamic acid 34.75 147.05336 1.702 WHUUTDBJXJRKMK-VKHMYHEASA-N 470 30572 HMDB00148 C00025 33032
Caffeine 24.56 194.08044 6.484 RYYVLZVUVIJVGH-UHFFFAOYSA-N 338 2424 HMDB01847 C07481 2519
Pipecolic acid 58.82 129.07919 1.659 HXEACLLIILLPRG-UHFFFAOYSA-N 548 826 849
.alpha.-Aminoadipic acid 55.88 161.06901 1.769 OYIFNHCXNCRBQI-UHFFFAOYSA-N 320 456 HMDB00510 469
Tetrahydro-5-oxo-2-furanacetic acid 24.66 144.04242 1.766
Cytosine 36.67 111.04373 2.151 OPTASPLRGRRNAP-UHFFFAOYSA-N 365 577 HMDB00630 C00380 597
Maleamic acid 33.33 115.02718 1.691
Guanosine 50 283.09202 4.122 NYHBQMYGNKIUIF-UUOKFMHZSA-N 1228 6544 HMDB00133 C00387 6802
ISOXYL 21.43 211.13213 7.789 JLLJHQLUZAKJFH-UHFFFAOYSA-N 1643 38009 C18432 41648
D-PANTOTHENIC ACID 64.62 219.11107 5.305 GHOKWGTUZJEAQD-ZETCQYMHSA-N 536 6361 HMDB00210 C00864 6613
S-Adenosylhomocysteine 35 384.12233 3.296 ZJUKTBDSGOFHSH-WFMPWKQPSA-N 592 388301 HMDB00939 C00021 439155
N-Undecanoylglycine 58.54 243.18348 9.995
Cytidine 36.36 243.08579 2.062 UHDGCWIWMRVCDJ-XVFCMESISA-N 364 5940 HMDB00089 C00475 6175
Creatinine 16 113.05938 1.674 DDRJAANPRJIHGJ-UHFFFAOYSA-N 13 568 HMDB00562 C00791 588
2'-Deoxycytidine 46.15 227.09079 2.134
Phthalic acid 23.4 166.02685 6.575 XNGIFLGASWRNHJ-UHFFFAOYSA-N 875 992 HMDB02107 C01606 1017
9-Anthroic acid 11.9 222.06812 11.464
D-(+)-Proline 55.56 115.06378 1.693 ONIBWKKTOPOVIA-SCSAIBSYSA-N 1783 8640 HMDB03411 C00763 8988
3-amino-2-phenyl-2H-pyrazolo[4,3-c]pyridine-4,6-diol 19.51 242.08048 8.366
2908 43.75 85.0898 2.276
Guanine 24.22 151.04962 4.123 UYTPUPDQBNUYGX-UHFFFAOYSA-N 436 744 HMDB00132 C00242 764
1-Pentofuranosyl-2,4(1H,3H)-pyrimidinedione 31.98 244.06982 2.434
1,3,7-Octanetriol 26.15 162.1257 8.277
S-Allyl-L-cysteine 36.05 161.05135 3.329
Benzoxazolone 14.86 135.03238 3.086
L-Kynurenine 41.86 208.0852 4.773 YGPSJZOEDVAXAB-QMMMGPOBSA-N 478 141580 HMDB00183 C00328 161166
Uracil 33.33 112.02763 1.871 ISAKRJDGNUQOIC-UHFFFAOYSA-N 2531 1141 HMDB00300 C00106 1174
Benzyl butyl phthalate 50 312.13619 14.731 IRIAEXORFWYRCZ-UHFFFAOYSA-N 29 2257 C14211 2347
Hippuric acid 28.99 179.0585 6.707 QIAFMBKCNZACKA-UHFFFAOYSA-N 439 451 HMDB00714 C01586 464
N-(tert-Butoxycarbonyl)-L-leucine 47.37 231.1474 5.616
tricholomic acid 39.2 160.04872 2.71
5-Methylcytidine 37.04 257.10306 2.405
DL-Lysine 62.79 146.10583 1.34 KDXKERNSBIXSRK-UHFFFAOYSA-N 482 843 C16440 866
D-(+)-Pipecolinic acid 44.12 129.07924 1.343 HXEACLLIILLPRG-RXMQYKEDSA-N 1782 643442 HMDB05960 736316
Inosine-5'-monophosphate (IMP) 32 348.04751 1.777 GRSZFWQUAKGDAV-KQYNXXCUSA-N 452 8264 HMDB00175 C00130 8582
glu-leu 51.35 260.13744 6.054
2,3-Octadiene-5,7-diyn-1-ol 11.3 118.04212 2.482
2,2'-Iminodipropan-1-ol 26.79 133.11046 2.097
?-L-Glutamyl-L-glutamic acid 39.68 276.096 1.759
ophthalmic acid 63.51 289.12759 1.887
Phenylacetylglycine 25 193.07421 7.218 UTYVDVLMYQPLQB-UHFFFAOYSA-N 540 61452 HMDB00821 C05598 68144
Cyprodenate 50.91 227.18876 10.98
Cysteine-glutathione disulfide 62.38 426.08842 1.727
Allyl cyclohexanebutyrate 68.42 210.16224 10.978
MFCD03840564 10.87 161.04793 7.214
1-(beta-D-ribofuranosyl)thymine 26.09 258.08548 1.756
2-Methyl-3-thioacetoxy-4,5-dihydrofuran 19.3 158.04048 5.727
N-(3,4-Dihydroxyphenyl)glutamine 66.67 254.09045 1.787
Adenine 29.41 135.05454 2.078 GFFGJBXGBJISGV-UHFFFAOYSA-N 296 185 HMDB00034 C00147 190
Glycocyamine 25 117.05433 1.674 BPMFZUMJYQTVII-UHFFFAOYSA-N 434 743 HMDB00128 C00581 763
6-Methylnicotinamide 26.09 136.06391 1.65 IJXDURUAYOKSIS-UHFFFAOYSA-N 272 86975 96351
Prolinamide 20 114.07966 1.652 VLJNHYLEOZPXFW-UHFFFAOYSA-N 3432 479142 550774
DL-Homoserine 34.29 119.05872 1.699
Diethanolamine 19.51 105.07939 1.641 ZBCBWPMODOFKDW-UHFFFAOYSA-N 1792 13835604 HMDB04437 8113&
Guanosine monophosphate 45.45 363.05835 1.729 RQFCJASXJCIDSX-UUOKFMHZSA-N 1519 6545 HMDB01397 C00144 6804
Taurine 17.65 125.01498 1.72 XOAAWQZATWQOTB-UHFFFAOYSA-N 654 1091 HMDB00251 C00245 1123
Cyclohexylamine 19.57 99.1054 4.891 PAFZNILMFXTMIY-UHFFFAOYSA-N 7281 7677 HMDB31404 C00571 7965
TKK 14.29 375.25242 12.164
1-Methylimidazoleacetic acid 31.51 140.05886 1.793 ZHCKPJGJQOPTLB-UHFFFAOYSA-N 491 68319 HMDB02820 C05828 75810
L-(-)-Serine 17.39 105.04296 1.71 MTCFGRXMJLQNBG-REOHCLBHSA-N 480 5736 HMDB00187 C00065 5951
Cinnamaldehyde 19.44 132.05768 8.692 KJPRLNWUNMBNBZ-QPJJXVBHSA-N 1762 553117 HMDB03441 C00903 637511
NP-001346 52.38 297.09003 6.222
D-(+)-Pyroglutamic Acid 40.32 129.04288 2.206 ODHCTXKNWHHXJC-GSVOUGTGSA-N 417 388752 HMDB00805 C02237 439685
Timonacic 30.41 133.01999 1.703
3-(3-methylthio)propylmalic acid 10.64 222.0566 11.228
L-Histidine 30.77 155.0697 1.656 HNDVDQJCIGZPNO-YFKPBYRVSA-N 473 6038 HMDB00177 C00135 6274
L-(+)-Arginine 56 174.11192 1.453 ODKSFYDXXFIFQN-BYPYZUCNSA-N 2977 6082 HMDB00517 C00062 6322
Diphenylamine 13.33 169.08919 13.117 DMBHHRLKUKUOEG-UHFFFAOYSA-N 1333 11003 HMDB32562 C11016 11487
Acetylarginine 69.84 216.12256 1.79 SNEIUMQYRCDYCH-UHFFFAOYSA-N 4035 92866 102807
Uric acid 24.56 168.02855 1.899 LEHOTFFKMJEONL-UHFFFAOYSA-N 753 1142 HMDB00289 C00366 1175
S-3-oxodecanoyl cysteamine 55.56 245.14511 10.369
N-Succinyl-L-diaminopimelic acid 57.89 290.11173 2.398
Succinic acid 10.13 118.02715 2.346 KDYFGRWQOYBRFD-UHFFFAOYSA-N 1395 1078 HMDB00254 C00042 1110
(3aS,4R,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazole-4-carboxylic acid 30.23 188.0255 8.711
1872050 66.22 229.16804 9.37
EPTC 22.22 189.11931 2.07 GUVLYNGULCJVDO-UHFFFAOYSA-N 3180 12428 C11081 12968
4-Hydroxybenzaldehyde 13 122.03711 2.104 RGHHSNMVTDWUBI-UHFFFAOYSA-N 234 123 HMDB11718 C00633 126
Voglibose 28.95 267.13338 2.206
(5S)-5-(D-Galactopyranosyloxy)-L-lysine 56.48 324.15381 1.329
2-Acetamidooctanoic acid 35 201.1367 9.484
2-(Diethylamino)ethanol 33.93 117.11572 1.79 BFSVOASYOCHEOV-UHFFFAOYSA-N 2816 13842001 HMDB33971 7497
(1R,9R)-N-(4-Fluorophenyl)-5-[(3-methoxypropanoyl)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide 13.51 428.19144 1.322
Succinyladenosine 37.5 383.10843 5.471
5-Methylcytosine 25.35 125.05921 2.318 LRSASMSXMSNRBT-UHFFFAOYSA-N 263 58551 HMDB02894 C02376 65040
Bis(methylbenzylidene)sorbitol 37.5 386.17319 11.636 WOOQSKAMMPIQIW-HCXPZJNHSA-N 7439 90474944
Methyl alpha-aspartylphenylalaninate 38.6 294.12213 6.383
meprobamate 54.35 218.12689 2.07 NPPQSCRMBWNHMW-UHFFFAOYSA-N 2296 3924 HMDB14515 4064
Leucylasparagine 55.56 245.13787 2.035
Leu-Val 61.9 230.16349 6.233
DL-Histidine 32.95 155.06965 7.789
Ketamine 46.3 237.09232 7.349 YQEZLKZALYSWHR-UHFFFAOYSA-N 1062 3689 3821
(R)-Salsolinol 45.9 179.09481 6.698 IBRKLUSXDYATLG-UHFFFAOYSA-N 594 49181 HMDB05199 54456
4-Guanidinobutyric acid 48.91 145.08533 1.851 TUHVEAJXIMEOSA-UHFFFAOYSA-N 233 486 HMDB03464 C01035 500
LNK 49.32 188.11633 1.768
Urocanic acid 26 138.0431 1.853 LOIYMIARKYCTBW-OWOJBTEDSA-N 770 643824 HMDB00301 C00785 736715
Cyclopamine 34.57 411.31389 13.706
2-Quinolinecarboxylic acid 16.22 173.04805 6.539 LOAUVZALPPNFOQ-UHFFFAOYSA-N 1390 6857 HMDB00842 C06325 7124
Dihydrothymine 26.47 128.0588 1.686 NBAKTGXDIBVZOO-UHFFFAOYSA-N 398 84456 HMDB00079 C00906 93556
2-Aminooctadec-4-yne-1,3-diol 51.16 297.267 12.515 YJXGFSAKPYAXAY-UHFFFAOYSA-N 6640 2081631 2802958
L-gamma-Glutamyl-L-methionine 62.9 278.09388 3.748
Indole-3-acetic acid 36.67 175.06341 8.862 SEOVTRFCIGRIMH-UHFFFAOYSA-N 445 780 HMDB00197 C00954 802
Asp-Trp 36.84 319.11725 6.796
Panthenyl ethyl ether 38.89 233.16284 10.602
L-Aspartic acid 21.82 133.03791 1.369 CKLJMWTZIZZHCS-REOHCLBHSA-N 462 5745 HMDB00191 C00049 5960
spermidine 25.24 145.15814 1.663 ATHGHQPFGPMSJY-UHFFFAOYSA-N 9 1071 HMDB01257 C00315 1102
2-Methylthiazolidine 16.95 103.04601 1.885
Cys-pro 43.93 218.07305 5.471
MO4650000 16.67 134.09464 5.785 ZWVMLYRJXORSEP-UHFFFAOYSA-N 2760 7535 C20334 7823
2-octadecanoyl-sn-glycero-3-phosphoethanolamine 44 481.31761 13.43
Thiorphan 50 253.07738 8.854
Adenosine 3'5'-cyclic monophosphate 56.25 329.05297 4.445 IVOMOUWHDPKRLL-KQYNXXCUSA-N 1344 5851 HMDB00058 C00575 6076
3-Thiomorpholinecarboxylic acid 38.28 147.0358 1.935
5-(4-Fluorophenyl)-2,3,5,6-tetrahydroimidazo[2,1-a]isoquinolin-5-ol 15.24 282.11574 9.907 ASAXCWFAAMUWMC-UHFFFAOYSA-N 3639 2096742 2818477
7-Methylguanine 12.33 165.06529 2.564 FZWGECJQACGGTI-UHFFFAOYSA-N 276 10883 HMDB00897 C02242 11361
N-[(2S)-2-Hydroxypropanoyl]methionine 34.04 221.07254 3.406
3-(4-hydroxy-3-methoxyphenyl)propanoic acid 27.94 178.06342 5.745
Glycyl-L-leucine 55.17 188.1163 5.375 DKEXFJVMVGETOO-LURJTMIESA-N 430 83812 HMDB00759 C02155 92843
Purinol 14.29 136.03865 1.747
2,2,6,6-Tetramethyl-1-piperidinol (TEMPO) 22.05 157.14678 13.31 VUZNLSBZRVZGIK-UHFFFAOYSA-N 1418 478474 549976
1-Methylhistidine 40 169.08527 1.653 BRMWTNUJHUMWMS-UHFFFAOYSA-N 125 312567 352019
L-Tyrosine methyl ester 30.19 195.08997 5.769 MWZPENIJLUWBSY-VIFPVBQESA-N 3276 63818 HMDB29217 C03404 70652
lys-tyr 50.82 309.16947 4.748
phosphoethanolamine 11.76 141.01948 1.343 SUHOOTKUPISOBE-UHFFFAOYSA-N 1473 990 HMDB00224 C00346 1015
pentobarbital 41.03 226.13188 9.107 WEXRUCMBJFQVBZ-UHFFFAOYSA-N 7361 4575 4737
. 44.12 101.08423 1.861 WWZKQHOCKIZLMA-UHFFFAOYSA-N 2704 370 HMDB00482 C06423 379
g-Guanidinobutyrate 47.27 145.08534 1.794 TUHVEAJXIMEOSA-UHFFFAOYSA-N 233 486 HMDB03464 C01035 500
DL-Glutamine 37.07 146.0694 1.898 ZDXPYRJPNDTMRX-UHFFFAOYSA-N 2967 718 C00303 738
Threonylleucine 54.26 232.14267 5.317
PEG n6 25 282.16835 6.113 IIRDTKBZINWQAW-UHFFFAOYSA-N 1820 16521 17472
3beta,21-Dihydroxy-4,4,14-trimethyl-5alpha-pregn-8-en-20-one 33.33 374.28226 11.44
arg-ile 62.34 287.19645 2.619
Edoxudine 40.87 256.1064 4.207
6-Amino-2-methyl-2-heptanyl (1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetate 27.11 365.20694 5.289
Succinic anhydride 14.55 100.0166 2.677
Leucylproline 50 456.29541 5.801 VTJUNIYRYIAIHF-IUCAKERBSA-N 468 3196828 3977067
1-(2-Deoxypentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione 18.57 242.09238 6.198
6-[(6-Aminohexanoyl)amino]hexanoic acid 35.29 244.179 7.005
5-Butyloxazole 28.1 125.08444 2.318
Ethyl docosahexaenoate 57.41 356.27165 11.451 ITNKVODZACVXDS-YNUSHXQLSA-N 6592 8007148 C16185 9831416
Val-Leu 62.24 230.16317 1.767
Cefuroxime pivoxetil 22.22 568.15208 4.86
D-Erythro-sphingosine 1-phosphate 65.38 379.2491 12.626 DUYSYHSSBDVJSM-KRWOKUGFSA-N 1213 4446673 C06124 5283560
Prolylleucine 41.67 228.14777 1.869 ZKQOUHVVXABNDG-IUCAKERBSA-N 559 392116 444109
Pro-Hyp 34.33 228.11132 1.759
asp-leu 63.43 246.12206 5.295
DL-Serine 18.52 105.04308 2.148 MTCFGRXMJLQNBG-UHFFFAOYSA-N 2964 597 C00716 617
(2S)-4-Acetamido-2-aminobutanoic acid 29.93 160.08502 1.683
Pentahomoserine 30.82 133.07408 1.786
N~2~-Acetyl-L-ornithine 46.51 174.10066 1.979
Lauramide 42.99 199.19376 13.522
Ureidopropionic acid 25.13 132.05309 1.768 JSJWCHRYRHKBBW-UHFFFAOYSA-N 221 109 HMDB00026 C02642 111
3-Hydroxyanthranilic acid 19.55 153.04285 3.076 WJXSWCUQABXPFS-UHFFFAOYSA-N 198 84 HMDB01476 C00632 86
Ne-Acetyllysine 61.9 188.11625 2.063 DTERQYGMUDWYAZ-ZETCQYMHSA-N 501 83801 HMDB00206 C02727 92832
glu-tyr 43.55 310.11711 4.821
Adenylsuccinic acid 50 463.07514 4.543
QV1MVO1R 14.29 209.06932 5.542
(betaS)-beta-Hydroxy-L-tryptophan 27.43 220.08531 3.085
LU3453000 10.71 84.02179 1.867
Pyrone 15 96.02206 1.795
L(+)-Ornithine 32.39 132.09026 1.34 AHLPHDHHMVZTML-BYPYZUCNSA-N 3215 6026 HMDB00214 C00077 6262
malonamic acid 19.4 103.02757 3.287
Monobutyl phthalate 37.04 222.08946 10.908 YZBOVSFWWNVKRJ-UHFFFAOYSA-N 2821 8257 HMDB13247 8575
.alpha.-Apocholic acid 36.51 390.27733 10.577
N-Tridecanoylglycine 71.7 271.21492 11.249
Acetanilide 15.52 135.06859 4.772 FZERHIULMFGESH-UHFFFAOYSA-N 637 880 HMDB01250 C02558 904
Zalcitabine 24.14 211.09598 1.75 WREGKURFCTUGRC-POYBYMJQSA-N 1942 22498 HMDB15078 C07207 24066
clomazone 10.53 239.07164 5.592 KIEDNEWSYUYDSN-UHFFFAOYSA-N 50 49469 C11095 54778
riboflavin cyclic 4',5'-phosphate 28.33 438.09455 5.972
4-Vinylcyclohexene 36.36 108.09449 7.771
Triethylene glycol monobutyl ether 32 206.1521 8.553 COBPKKZHLDDMTB-UHFFFAOYSA-N 1421 8581 8923
FAD 25 785.15745 5.983 VWWQXMAJTJZDQX-UYBVJOGSSA-N 423 559059 643975
Meglutol 22.89 162.05294 2.473 NPOAOTPXWNWTSH-UHFFFAOYSA-N 229 1600 HMDB00355 C03761 1662
Leu-pro 48.33 228.14775 5.946
2'-Amino-2,3-biphenyldiol 11.32 201.07928 7.517
Anthranilic acid 23.68 137.04796 7.887 RWZYAGGXGHYGMB-UHFFFAOYSA-N 113 222 HMDB01123 C00108 227
cystine 38.24 240.02418 1.344
(2S,4S)-4-Amino-2-hydroxy-2-methylpentanedioic acid 28.57 177.06429 1.775
9-Oxononanoic acid 47.73 172.11019 8.572
(2S,8R)-8-hydroxy-2-[(1S)-1-hydroxyheptyl]-3,4,5,6,7,8-hexahydro-2H-1-benzopyran-5-one 50 304.16756 11.472
4-[(3-Acetamidopropyl)amino]butanoic acid 46.67 202.13206 1.793
Cinnamic acid 22.58 148.0526 4.883 WBYWAXJHAXSJNI-VOTSOKGWSA-N 1403 392447 HMDB00930 C00423 444539
7190 19.64 478.14353 5.611
MFCD00025555 53.01 202.13225 5.29
mycosporine 34.85 261.1214 2.056
mebutamate 43.94 232.14266 2.276 LEROTMJVBFSIMP-UHFFFAOYSA-N 2269 5919 6151
10-Undecenoic acid 57.58 184.14709 10.572
N-Nonanoylglycine 63.64 215.15225 8.716
ALA-GLU 50.51 218.09051 1.777
Azelaic acid 57.5 188.10505 8.455 BDJRBEYXGGNYIS-UHFFFAOYSA-N 331 2179 HMDB00784 C08261 2266
D-lysopine 57.56 218.12719 5.404
2-pyridylacetylglycine 18.18 194.06948 6.029
pentabamate 36.36 204.11137 1.756
Homocitrulline 35.51 189.11168 1.693
L-pyrrolysine 32.52 255.15854 7.567
N,N-Diisopropylethylamine (DIPEA) 26.19 129.15203 6.738 JGFZNNIVVJXRND-UHFFFAOYSA-N 1413 73565 81531
asn-leu 64.86 245.13808 5.228
1,3-Dipropylxanthine 22.86 236.12747 9.436
senkyunolide B 41.18 204.07876 14.737
N-acetyl-N-hydroxy-L-ornithine 40 190.09527 2.075
Ethyl 3-(Methylthio)propionate 12.24 148.05437 4.872
PEG n8 33.33 370.22066 8.867 GLZWNFNQMJAZGY-UHFFFAOYSA-N 1822 71135 78798
DL-Ala-DL-Phe 50.79 236.11643 6.09
6-Methylquinoline 13.21 143.07372 5.999 LUYISICIYVKBTA-UHFFFAOYSA-N 2933 6792 HMDB33115 7059
pentahomomethionine 64.1 219.1295 8.614
val-asn 57.63 231.12223 2.769
Clavamycin E 47.62 287.11183 2.044
Valaciclovir 43.44 324.15376 1.651
1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine 18.91 214.09538 2.15
2-(2-amino-3-methylbutanamido)-3-phenylpropanoic acid 62.96 264.14766 6.719
THTA 16.36 146.04056 5.133
epsilon-Caprolactone 25.19 114.06862 5.367 PAPBSGBWRJIAAV-UHFFFAOYSA-N 7295 9972 10401
L-gamma-Glutamyl-L-leucine 43.75 260.13755 2.798
N,N-dimethylarginine 20.78 202.1433 1.711
Cromakalim 15.58 286.13343 10.091
Pyridoxal 5'-phosphate 12.82 247.02482 2.27 NGVDGCNFYWLIFO-UHFFFAOYSA-N 1266 1022 HMDB01491 C00018 1051
N-Acetylserotonin 35.29 218.10593 7.747 MVAWJSIDNICKHF-UHFFFAOYSA-N 313 879 HMDB01238 C00978 903
N-Ethylsuccinimide 10.81 127.06357 1.739
N-Propanoylimidazole 30.58 124.06387 2.559
3477 46.88 240.14783 1.957 VQDBNKDJNJQRDG-UHFFFAOYSA-N 2368 4679 C07807 4845
PENTOTHAL 26.09 242.10885 9.839 IUJDSEJGGMCXSG-UHFFFAOYSA-N 1587 2272258 C07521 3000715
PEG n7 53.85 326.19417 8.767 XPJRQAIZZQMSCM-UHFFFAOYSA-N 1821 72017 79718
Homo-L-arginine 49.67 188.12755 1.631
Glycylglutamic acid 43.75 204.07495 1.725
(2R,3S)-2,3-Dihydroxy-4-iminobutyl dihydrogen phosphate 10.67 199.02484 1.74
ala-met 47.95 220.08827 2.483
4-(1,3-Benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxybenzyl)tetrahydro-2-furanol 45.16 402.16804 11.472
L-Dopa 33.73 197.06909 2.267 WTDRDQBEARUVNC-LURJTMIESA-N 14 5824 HMDB00181 C00355 6047
N-(2-Amino-3-methylbutanoyl)glutamine 48.87 245.13784 1.75
7-Octene-3,5-diyn-1-ol 16.13 120.05786 3.477
N6-Me-Adenosine 20 281.11271 2.391 VQAYFKKCNSOZKM-UHFFFAOYSA-N 10245 1798 1869
Glutaric acid 11.87 132.0428 3.721 JFCQEDHGNNZCLN-UHFFFAOYSA-N 1231 723 HMDB00661 C00489 743
Palmitic Acid 40 273.26692 11.51
Troxipide 31.25 294.15829 6.043
N4-Acetylcytidine 25.64 285.0966 5.166
Nicotinuric acid 13.33 180.05381 6.134 ZBSGKPYXQINNGF-UHFFFAOYSA-N 520 61774 HMDB03269 C05380 68499
Nadolol 28.13 309.19408 9.787 VWPOSFSPZNDTMJ-UCWKZMIHSA-N 2403 35815 39147
Indirubin 42.86 262.07438 11.999 CRDNMYFJWFXOCH-YPKPFQOOSA-N 5885 4477010 5318433
4-Hydroxyprolylmethionine 27.91 262.09877 8.805
(2E,6Z)-N-Cyclopropyl-2,6-nonadienamide 53 193.14693 11.818
1-arachidonoyl-sn-glycero-3-phosphoethanolamine 78.57 501.28597 17.65
Phenylisocyanate 10.34 119.03749 7.909
5-Hydroxy-DL-tryptophan 33.8 220.08493 5.998 LDCYZAJDBXYCGN-UHFFFAOYSA-N 254 141 HMDB00472 C01017 144
N-Acetylnorvaline 38.96 159.08988 5.898 BSYFPUSAWVWWDG-UHFFFAOYSA-N 1373 270612 306106
tyr-thr 48.48 282.12168 3.537
2-Amino-3-methoxybenzoic acid 17.71 167.0584 2.14 SXOPCLUOUFQBJV-UHFFFAOYSA-N 1726 224233 HMDB60374 C05831 255720
Pyridoxamine 18.27 168.09008 1.683 NHZMQXZHNVQTQA-UHFFFAOYSA-N 568 1023 HMDB01431 C00534 1052
MFCD15144952 12.41 132.04266 5.353
N(tau)-Methyl-L-histidine 40 169.0853 1.393
6-[2-Formyl-5-(hydroxymethyl)-1H-pyrrol-1-yl]norleucine 44.23 254.12689 5.83
1-(3-Furyl)-1,4-pentanediol 38.3 170.09452 8.469
Seryltyrosine 50 268.10624 3.179
1-(4-Hydroxyphenyl)-1-decene-3,5-dione 48.63 260.14138 10.221
Gly-Phe 38.46 222.10096 6.018
Tris(2-chloroethyl) phosphate 21.88 283.95406 10.447 HQUQLFOMPYWACS-UHFFFAOYSA-N 2922 7994 C14445 8295
His-pro 38.89 252.1213 5.782
Formylkynurenine 40.91 236.08021 5.119
N-Acetyl-L-carnosine 49.44 268.1172 1.783
Vorinostat 44.83 264.14769 6.842
fosfocreatinine 13.64 193.026 1.457
7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid 25 298.19353 11.98
thr-tyr 34.31 282.11905 4.98
(2E)-2-Octenal 36.79 126.10489 8.567
NP-013176 13.04 388.20709 8.75
Indole-3-acetaldehyde 23.08 159.06856 6
MFCD02728197 62.07 280.14286 5.442
zindotrine 21.43 217.1344 5.429
(5-Benzyl-3,6-dioxo-2-piperazinyl)acetic acid 40.22 262.0953 5.988
Methyl (4E)-4,7-octadienoate 44.76 154.09962 8.565
2-[(3R,4S)-1-Benzoyl-3-ethyl-4-piperidinyl]-N-(4-fluorobenzyl)acetamide 45.45 404.18084 8.737 STNLOTSJMFSXCO-ICSRJNTNSA-N 9105 10086307 11911984
2-amino-6-hydroxymethyl-7,7-dimethyl-7,8-dihydropteridin-4-one 12.75 223.10586 1.663
Cyclohexanecarboxylic acid 33.96 128.08397 7.76 NZNMSOFKMUBTKW-UHFFFAOYSA-N 2728 7135 HMDB31342 C09822 7413
Suberic acid 31.25 174.08946 7.758 TYFQFVWCELRYAO-UHFFFAOYSA-N 1393 10025 HMDB00893 C08278 10457
N-Desmethyltramadol 45.31 249.17072 10.965 VUMQHLSPUAFKKK-UHFFFAOYSA-N 3472 171856 HMDB61007 198555
(6R)-9-(beta-D-Ribofuranosyl)-6,9-dihydro-1H-purin-6-ol 43.42 270.09704 3.785
3-(5-Hydroxy-1H-imidazol-4-yl)propanoic acid 23.26 156.05378 1.793
Cortisone 55.56 360.1938 9.701 MFYSYFVPBJMHGN-ZPOLXVRWSA-N 963 193441 HMDB02802 C00762 222786
dacisteine 39.68 205.04118 2.069
DL-Alanine 50 89.04832 1.398 QNAYBMKLOCPYGJ-UHFFFAOYSA-N 826 582 C01401 602
L-Cystine 31.82 240.02397 1.886 LEVWYRKDKASIDU-IMJSIDKUSA-N 467 60997 HMDB00192 C00491 67678
2-Propionyl-1,4,5,6-tetrahydropyridine 48.57 139.10002 6.211
N~6~-(5-Oxo-D-isoleucyl)-L-lysine 50 273.16925 5.988
cis-acetylacrylic acid 16.67 114.03223 5.391
Thymine 21.69 126.04333 3.011 RWQNBRDOKXIBIV-UHFFFAOYSA-N 677 1103 HMDB00262 C00178 1135
3-Hydroxy-2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one 10.71 184.06386 8.907 SDIVYZXRQHWCKF-UHFFFAOYSA-N 7828 9825 10242
Acetyl adenylate 11.63 389.07247 1.808
N-Acetylhistamine 22.16 153.09026 2.038 XJWPISBUKWZALE-UHFFFAOYSA-N 316 62805 HMDB13253 C05135 69602
US4550000 18.37 137.05901 6.51
Butobarbital 41.67 212.11628 9.226
(4R)-5-Hydroxy-L-leucine 43.97 147.08973 2.729
Gly-Tyr 34.29 238.09575 3.38
asn-phe 54.93 279.12223 5.952
1722018 59.26 145.11051 9.05
Alizapride 23.64 315.16855 5.774
Luciduline 42.5 207.16254 10.347
Benzaldehyde 16 106.04234 4.766
2-oxohex-4-enoic acid 26.39 128.04772 5.876
N-acetyl-LL-2,6-diaminopimelic acid 61.67 232.10635 2.034
Carteolol 27.78 292.17881 8.734 LWAFSWPYPHEXKX-UHFFFAOYSA-N 1964 2485 C06874 2583
VLH 50.38 367.2228 6.192
Ala-Tyr 57.14 252.11132 5.96
Sulcatol 22.22 128.12045 9.484 OHEFFKYYKJVVOX-UHFFFAOYSA-N 2606 19533 C07288 20745
N-Aceyl-L-tyrosine 35.35 223.08469 4.76 CAHKINHBCWCHCF-JTQLQIEISA-N 315 61606 HMDB00866 68310
1774244 32.02 173.11673 3.15
pro-thr 28.77 216.11136 2.54
Cyclic ADP-ribose 20.51 541.06107 1.95 BQOHYSXSASDCEA-KEOHHSTQSA-N 1716 21403087 C13050 123847
Harmalane 23.4 184.1 9.847
Homocarnosine 22.02 240.12238 1.61
1-Isopropenyl-3-isopropylbenzene 30 160.12533 12.255
3-Indoleacetamide 29.17 174.0795 9.234
Gly-l-pro 32.35 172.08525 2.051
ile-tyr 38.89 294.1584 6.251
Biacetyl 12.5 86.03701 2.131 QSJXEFYPDANLFS-UHFFFAOYSA-N 130 630 HMDB03407 C00741 650
5-Oxonorleucine 45.58 145.07417 1.721
2-Isobutyl-3-methylpyrazine 34.04 150.11602 5.822
lentiginosine 37.58 157.11068 4.96
N8-Acetylspermidine 34.25 187.16855 1.689 FONIWJIDLJEJTL-UHFFFAOYSA-N 503 110264 HMDB02189 C01029 123689
Benzil 18.75 210.06834 11.467
Mosapride 16.67 421.15788 9.857
Phenethylamine 11.49 121.08962 6.15 BHHGXPLMPWCGHP-UHFFFAOYSA-N 1191 13856352 HMDB12275 C05332 1001
N-(2-Methylbutyl)-N'-(6-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazino}pyridin-3-yl)thiourea 27.78 452.20286 6.749
shrimp shell 32.61 221.09037 1.727
Ecgonine methyl ester 41.82 199.12115 2.044 QIQNNBXHAYSQRY-UYXSQOIJSA-N 709 94674 104904
Carboprost Methyl 40.74 382.27229 14.486
1,4a-Dimethyl-6-methylene-5-[2-(2-oxo-2,5-dihydro-3-furanyl)ethyl]decahydro-1-naphthalenecarboxylic acid 38.71 332.19893 11.555 FHQSDRHZGCMBKG-UHFFFAOYSA-N 7637 22370382 14806212
Capryloylglycine 51.02 201.13669 9.178 SAVLIIGUQOSOEP-UHFFFAOYSA-N 339 76040 HMDB00832 84290
DL-a-Aminocaprylic acid 38.89 159.12613 9.482
Hexylbenzene 19.67 162.14091 10.01
Adipoin 29.41 114.06857 5.819
Gabapentin 29.55 171.12604 9.791 UGJMXCAKCUNAIE-UHFFFAOYSA-N 725 3328 HMDB05015 3446
N1-(2-{2-[2-(acetylamino)phenoxy]ethoxy}phenyl)acetamide 20.51 328.14277 7.025
Crotamiton 22.22 203.13119 14.046 DNTGGZPQPQTDQF-XBXARRHUSA-N 3144 599515 688020
4-Hydroxylidocaine 21.88 500.33301 6.202 SJQBSVVRFGDJPB-UHFFFAOYSA-N 7205 48061532 13932575
2,5-Dimethyl-4-ethoxy-3(2H)-furanone 32 156.07888 7.76
2-[(carboxymethyl)(methyl)amino]-5-methoxybenzoic acid 33.33 239.07977 2.305
asn-val 64.86 231.12189 2.074
1-(4-Methyl-1-piperazinyl)-2-[(3R,4S)-3-({5-[4-(2-methyl-2-propanyl)phenyl]-1,2-oxazol-3-yl}methyl)-4-piperidinyl]ethanone 12.5 476.26039 8.952 SMXKTZQYJBEJJI-SFTDATJTSA-N 9470 21385048 26743300
10-oxo-8-decenoic acid 37.56 184.11007 7.769
(2R)-1-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-3-hydroxy-2-propanyl (11Z)-11-icosenoate 44.12 507.33305 13.65
2-Oxindole 10.71 133.05293 7.745 JYGFTBXVXVMTGB-UHFFFAOYSA-N 616 284794 C12312 321710
Pirimicarb 9.68 238.14383 7.024 YFGYUFNIOHWBOB-UHFFFAOYSA-N 82 29348 C11079 31645
2-Furoic acid 12.87 112.0166 4.3 SMNDYUVBFMFKNZ-UHFFFAOYSA-N 162 10251740 HMDB00617 C01546
NP-018661 47.92 142.09965 8.457
Valylvaline 46.67 216.14773 6.443
met-pro 32.79 246.10189 8.027
5'-dehydroadenosine 37.04 265.08199 4.68
Alanyltyrosine 39.39 252.11136 3.314 ALZVPLKYDKJKQU-XVKPBYJWSA-N 308 497607 92946
a-Aspartylphenylalanine 46.79 280.10637 6.138
2616 21.43 225.13662 9.57 XWTYSIMOBUGWOL-UHFFFAOYSA-N 924 5210 C07129 5403
MFCD00070502 10.53 104.04794 2.391
Isovalerylglutamic acid 40.24 231.11103 6.422
Histamine 25 111.08014 1.866 NTYJJOPFIAHURM-UHFFFAOYSA-N 1350 753 HMDB00870 C00388 774
DESMETHYLSELEGILINE 47.62 173.12053 13.327 UUFAJPMQSFXDFR-LLVKDONJSA-N 832 161558 C15476 185859
(2E)-decenoic acid 65.63 170.13088 9.049
pro-phe 44.44 262.13215 6.752
Isobutyric acid 10.53 88.05306 9.231 KQNPFQTWMSNSAP-UHFFFAOYSA-N 2753 6341 HMDB01873 C02632 6590
8-Amino-7-oxononanoic acid 69.44 187.12107 8.23
Ginkgotoxin 12.44 183.08986 5.304
Pro-tyr 36.96 278.12707 5.567
2-Decylfuran 75.76 208.18291 12.473
Trimethylenetetraurea 17.65 276.12789 5.182
Taurochenodeoxycholic acid 24.44 499.29687 9.866 BHTRKEVKTKCXOH-BJLOMENOSA-N 1398 343282 387316
Cytidine 5'-monophosphate (hydrate) 17.65 323.05223 1.741 IERHLVCPSMICTF-XVFCMESISA-N 1210 5901 HMDB00095 C00055 6131
2-Arachidonoyl glycerol 74.55 360.2665 12.947 RCRCTBLIHCHWDZ-DOFZRALJSA-N 4740 4445451 HMDB04666 C13856 5282280
Sebacic acid 52.17 202.12073 9.2 CXMXRPHRNRROMY-UHFFFAOYSA-N 916 5004 HMDB00792 C08277 5192
cuscohygrine 31.11 224.18904 10.346
Proline 43.24 115.0638 10.595 ONIBWKKTOPOVIA-BYPYZUCNSA-N 560 128566 HMDB00162 C00148 145742
3721 27.17 124.08914 8.454
PEG n5 20 238.14192 8.476 JLFNLZLINWHATN-UHFFFAOYSA-N 1819 56318 62551
Flavin mononucleotide (FMN) 28.74 456.10544 6.14 FVTCRASFADXXNN-SCRDCRAPSA-N 589 690 HMDB01520 C00061 643976
N-valeryl-Glycine 31.75 159.08989 5.192
DL-Carbidopa 25 226.09589 5.113
1-Piperideine 25.81 83.07401 1.775
Ketoprofen 22.63 254.09436 11.485 DKYWVDODHFEZIM-UHFFFAOYSA-N 776 3693 C01716 3825
Norketamine 41.3 223.07687 7.185 BEQZHFIKTBVCAU-UHFFFAOYSA-N 851 110322 123767
Pro-Pro 26.72 212.116 2.023
.beta.-Alanine 23.33 89.04842 1.979 UCMIRNVEIXFBKS-UHFFFAOYSA-N 599 234 HMDB00056 C00099 239
(E)-2-Butenyl-4-methyl-threonine 63.33 187.12107 8.84
Isoliquiritigenin 17.07 256.07382 11.102 DXDRHHKMWQZJHT-FPYGCLRLSA-N 5887 553829 HMDB37316 C08650 638278
MFCD01111382 34.88 192.11531 10.341
3-(1-Pyrrolidinyl)-2-pentanone 17.93 155.13124 9.484
3424 17.65 121.0531 9.15 WEGYGNROSJDEIW-UHFFFAOYSA-N 6551 13856009 HMDB33131 9589
2-Phenylethyl D-glucopyranoside 27.83 284.12613 11.634
N-Phenyl-beta-D-glucopyranosylamine 12.5 255.11103 5.62
ascopyrone M 20 144.04252 1.322
6-(1H-Pyrrol-1-yl)norleucine 25.86 196.12171 5.275
MFCD00020424 33.33 312.14755 7.846
Fasudil 17.39 291.10676 1.983
b-Angelica lactone 16.26 98.03737 3.594
4-(5-{5-[(2S)-1-(4-Pyridinylmethyl)-2-pyrrolidinyl]-1,2,4-oxadiazol-3-yl}-2-pyridinyl)morpholine 17.24 392.20238 6.554 DARCGBYMQPGWPG-SFHVURJKSA-N 9623 29857941 45783519
cyclo(L-Phe-L-Pro) 27.54 244.12123 7.851
4-ACETAMIDOBUTYRIC ACID 45.78 145.07414 2.79 UZTFMUBKZQVKLK-UHFFFAOYSA-N 222 17180 HMDB03681 C02946 18189
NP-018716 68.75 216.1364 9.895
Perzinfotel 11.03 260.05456 8.168
Bis(4-ethylbenzylidene)sorbitol 50 414.20443 12.474 RPMMDFYGVMKCJU-UHFFFAOYSA-N 7437 8042170 9866479
L-Glutaminyl-L-Leucine 53.7 259.15366 5.466
Desoxycortone 27.66 330.21972 11.444 ZESRJSPZRDMNHY-YFWFAHHUSA-N 389 5932 6166
terizidone 14.89 302.10201 6.993
N-lauroylglycine 67.31 257.19929 11.678
Succinylacetone 30.16 158.05824 6.127
(E)-Stilbestrol 19.29 212.08394 9.225
Adenosine diphosphate (ADP) 12.82 427.0296 1.824 XTWYTFMLZFPYCI-KQYNXXCUSA-N 298 5800 HMDB01341 C00008 6022
Glycyl-4-hydroxyproline 30.89 188.07997 1.757
N-(Carboxymethyl)norleucine 42.86 189.10018 2.108
(4E)-2-Amino-3-oxo-4-decenoic acid 47.62 199.12109 8.999
4alpha-hydroxymethyl-4beta-methylzymosterol 47.46 428.36595 17.885
Thymidine 41.18 242.09079 5.063 IQFYYKKMVGJFEH-XLPZGREQSA-N 1230 5585 HMDB00273 C00214 5789
Acotiamide 19.18 450.19522 1.869
N-(3-acetamidopropyl)pyrrolidin-2-one 30 184.12164 5.518
Falecalcitriol 16.33 524.27024 6.613
Leucyltyrosine 74.29 294.1581 6.638
Desthiobiotin 53.85 214.13195 10.344 AUTOLBMXDDTRRT-UHFFFAOYSA-N 384 623 HMDB03581 C01909 643
Levetiracetam 48.28 170.10584 6.118 HPHUVLMMVZITSG-LURJTMIESA-N 780 4447633 5284583
Tussilagine 15.87 199.12104 8.8
IN00260 24.56 388.11593 9.227
4-{[5-(6-Hydroxy-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl)-3-methylpentyl]oxy}-4-oxobutanoic acid 38.46 390.27728 10.178 PEFFBGFCZXFQSX-UHFFFAOYSA-N 7392 29814813 60208906
2-(tert-butyl)-1,3-thiazolane-4-carboxylic acid 60.61 189.08269 6.892
Carbenoxolone 18.92 570.35185 13.843
Leu-Leu 47.79 244.17903 6.565
ZINGEROL 42.59 196.11013 9.057
ile-met 38.89 262.1354 6.963
Pseudopelletierine 34.64 153.1155 9.688
Crotanecine 21.55 171.08982 7.056
Pyridoxal 29.17 167.05867 2.516 RADKZDMFGJYCBB-UHFFFAOYSA-N 567 1021 HMDB01545 C00250 1050
Tyrosyltyrosine 45.1 344.13777 5.946
2-hydroxysebacic acid 45 218.11579 7.444
123692 16.28 148.05252 13.099
glycyclamide 17.65 296.11995 7.166
2377 30 174.08943 7.645 DKMROQRQHGEIOW-UHFFFAOYSA-N 6582 13865630 HMDB33838 31249
goralatide 77.78 487.22856 4.237
2-(1-Carboxyethyl)-5-methylcyclopentanecarboxylic acid 30.16 200.10519 7.441
GELSEMICINE 18.52 358.18596 5.501
Anisomycin 37.93 265.13176 6.975
Oxirane, 2-(6-heptenyl)-3-(2,4-pentadiynyl)- 37.93 202.13596 14.476
cis-5,6-dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylic acid 49.62 198.08935 8.028
2444643WXK 15.38 238.12064 10.436
Cervonoyl ethanolamide 93.75 372.26667 10.188
Rimantadine 12.77 179.16752 10.36 UBCHPRBFMUDMNC-UHFFFAOYSA-N 3448 4893 HMDB14621 C07236 5071
indoline-2-carboxylic acid 19.35 163.0638 4.756
Methyl indole-3-acetate 36.36 189.07917 9.621 KTHADMDGDNYQRX-UHFFFAOYSA-N 489 67279 HMDB29738 C20635 74706
5,5-Dimethyl-4-(3-oxobutyl)dihydro-2(3H)-furanone 38.36 184.11009 9.205
CYCLO(-SER-TYR) 42.11 250.09575 7.377
Bamethan 37.5 209.14182 9.133
(2S)-3-Phenyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)propanoic acid (non-preferred name) 46.73 327.13191 4.894
3-Methylcrotonylglycine 23.53 157.07422 5.845 PFWQSHXPNKRLIV-UHFFFAOYSA-N 210 148224 HMDB00459 169485
lycopsamine 40.63 299.17386 7.1
Acetyl-L-methionine 56.6 191.06197 6.089 XUYPXLNMDZIRQH-LURJTMIESA-N 1377 395338 C02712 448580
Tyrosylalanine 47.17 252.11137 5.541 NLKUJNGEGZDXGO-UHFFFAOYSA-N 751 3293501 4078684
Docosahexaenoic acid ethyl ester 93.44 356.27193 13.115 ITNKVODZACVXDS-YNUSHXQLSA-N 6592 8007148 C16185 9831416
N-(4-Methoxybenzyl)glutamine 38.6 266.1244 4.682
1-(1-Pyrrolidinyl)-2-butanone 24.39 141.11565 9.997
Vanillin 23.6 152.04757 7.76 MWOOGOJBHIARFG-UHFFFAOYSA-N 2529 13860434 HMDB12308 1183?from=summary
3-Indoleacetonitrile 15.79 156.06853 5.994 DMCPFOBLJMLSNX-UHFFFAOYSA-N 206 312357 HMDB06524 C02938 351795
(1R,2S)-1-(7,8-Dihydro-6-pteridinyl)-1,2-propanediol 18.27 208.09528 5.121
Veronal 18.64 184.08527 2.558 FTOAOBMCPZCFFF-UHFFFAOYSA-N 8408 2206 2294
MFCD01318772 31.65 183.10093 6.003
5-(N,N-Dimethylcarbamimidamido)-2-oxopentanoic acid 27.37 201.11162 4.718
Decanamide 42.31 171.16243 11.828 TUTWLYPCGCUWQI-UHFFFAOYSA-N 683 67884 75347
Alanylclavam 31.08 200.07986 1.984
butoctamide 37.23 315.20473 7.701
Shogaol 60 276.1728 10.699 OQWKEEOHDMUXEO-BQYQJAHWSA-N 7655 4445106 HMDB31463 C10494 5281794
NP-020014 39.17 236.17779 9.415
2,6-Diamino-4-hexenoic acid 56.6 144.09015 1.327
N-(Carboxyacetyl)phenylalanine 26.09 251.07977 7.076
11-Nor-9-carboxy-thc 33.33 344.19911 11.238 YOVRGSHRZRJTLZ-UHFFFAOYSA-N 2472 97019 107885
1,7-Dihydroxy-12-methyl-13-vinyl-2,10-dioxatetracyclo[5.4.1.1~8,11~.0~4,12~]tridecan-9-one 31.25 266.1155 11.638
Osthol 15.32 244.11 10.462 MBRLOUHOWLUMFF-UHFFFAOYSA-N 7618 9811 C09280 10228
4-[(Z)-2-Aminovinyl]phenol 18.48 135.06865 5.738
dictyoquinazol B 13.89 328.14259 6.716
5-{4-[2-(Methylamino)ethoxy]benzyl}-1,3-thiazolidine-2,4-dione 27.03 280.08827 7.878
3-(propan-2-yl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione 32.61 196.12159 6.374
p-Hydroxybenzalacetone 21.05 162.06821 14.415
phe-gln 57.45 293.1377 5.985
fepradinol 36.36 209.14186 10.338
S-(1H-Indol-3-ylmethyl)-L-cysteine 28.85 250.07778 6.856
CY9070000 23.08 134.10975 8.407
Methotrexate 16.95 454.17099 10.352 FBOZXECLQNJBKD-ZDUSSCGKSA-N 2308 112728 HMDB14703 C01937 126941
9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid 24.59 314.18844 10.246
PEG-4 11.76 194.1157 8.257
Nitrosoguvacoline 22.37 170.06926 9.108
val-phe 56.52 264.14774 6.513
Indole-5,6-quinone 9.93 147.03242 7.465
4247 12.73 143.16757 9.213
2-Hydroxy-4,5',8a'-trimethyl-1'-oxo-4-vinyloctahydro-1'H-spiro[cyclopentane-1,2'-naphthalene]-5'-carboxylic acid 40.82 334.21469 10.618 JSXYBZIRJXMIMK-UHFFFAOYSA-N 7911 29814739 57509504
capuride 59.09 186.13716 7.538
Perazine 9.68 678.34576 5.823 WEYVCQFUGFRXOM-UHFFFAOYSA-N 2447 4582 4744
3-Hydroxy-5-methoxy-6-methyl-2,3-dihydro-4H-pyran-4-one 16.87 158.05834 4.926
2-Amino-6-({[2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)hexanoic acid (non-preferred name) 58.57 308.1588 1.338
Leu-Gly-Pro 52.27 285.16935 5.679
N-Acetyl-L-leucine 38.89 173.10561 6.509 WXNXCEHXYPACJF-ZETCQYMHSA-N 512 1918 HMDB11756 C02710 70912
Ectoine 33.9 142.07445 7.109
(+)-podocarpic acid 45.45 274.15702 10.805
(2E,6Z)-Nona-2,6-dienal 38.1 138.10464 9.214
[3-(4-Methoxyphenyl)-2-oxiranyl]methanol 32.41 180.07887 8.17
Fasoracetam 18.87 196.12142 10.338
(2Z)-2,4-Dihydroxy-2-heptenedioic acid 13.46 190.04847 8.193
N-Methylhexanamide 34.62 129.11562 10.681
3,5-di-tert-Butyl-4-hydroxybenzoic acid 31.58 250.15698 12.653 YEXOWHQZWLCHHD-UHFFFAOYSA-N 622 14285 15007
8-Hydroxy-5,6-octadienoic acid 30.3 156.07884 7.639
10-HDA 82.14 168.11508 8.701 QHBZHVUGQROELI-SOFGYWHQSA-N 6701 4472163 5312738
3-Hydroxy-3-(2,3,4-trimethoxyphenyl)propanoic acid 13.42 256.09593 7.572
ser-trp 50 291.12225 6.633
VLK 31.48 358.25858 5.925
NP-009314 32.88 360.14674 13.191
(2,7-Dimethyloctahydro-1H-cyclopenta[c]pyridin-4-yl)methanol 36.76 183.16254 9.376
Tetradecanedioic acid 40 258.18329 11.874 HQHCYKULIHKCEB-UHFFFAOYSA-N 1652 12630 HMDB00872 13185
5,8a-Dimethyl-3-methylene-3,3a,5,6,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2,7-dione 45.65 246.12558 9.689
N,N-Bis(2-hydroxyethyl)dodecanamide 43.24 287.24622 12.622
Ser-met 67.35 236.08312 2.151
(E,E)-2,4-Dodecadienal 60.87 180.15154 10.331
9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.0Âa,âµ]undec-6-ene-6-carboxylic acid 49.09 250.15703 10.623
Indoleacetylaspartate 46.34 290.09023 7.853
Iprofenin 29.73 308.1377 6.929
O-(3-Carboxypropanoyl)homoserine 26.88 219.07465 2.037
Carvacrol ethyl ether 22.67 178.13593 14.634
Mukaadial 36.59 266.15193 9.631
Hexanal 12.84 100.08927 8.274
L-(+)-Cysteine 21.43 121.02015 7.309 XUJNEKJLAYXESH-REOHCLBHSA-N 1542 5653 HMDB00574 C00097 5862
(1S,4S,5R,9R,13S)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0Âa,Âaâ°.0â´,âa]hexadec-10-ene-5-carboxylic acid 31.43 300.20918 12.693
L-Glutaminyl-L-tyrosine 42.42 309.13271 3.455
N-acetyl-beta-D-glucosaminylamine 30.28 220.10651 2.046
4-Methoxybenzaldehyde 29.11 136.05261 7.388 ZRSNZINYAWTAHE-UHFFFAOYSA-N 6559 21105937 HMDB29686 C10761 31244
1,2,3,4-Tetrahydro-β-carboline-3-carboxylic acid 26.27 216.09029 6.076 FSNCEEGOMTYXKY-UHFFFAOYSA-N 8718 88749 98285
2S-Amino-tridecanoic acid 76 229.2044 10.123
Methionylphenylalanine 42.42 296.11984 6.819
2-Acetyl-4-methylpyridine 14.93 135.0686 10.183
3-Tropanol 32.73 141.11568 7.257
NP-016455 40.35 242.12703 6.574
3-Nonanon-1-ol 39.39 158.13092 8.633
2-(acetylamino)-3-(1H-indol-3-yl)propanoic acid 41.51 246.10083 8.026
trihomomethionine 36.67 191.09834 6.995
mephenesin 24.66 182.09466 7.449
Sodium [dodecanoyl(methyl)amino]acetate 72.22 271.21456 13.944
met-tyr 52.63 312.11488 5.923
5-Pentylresorcinol 19.35 180.11495 11.068
Styrene 21.74 104.06341 11.635
4-Vinylcatechol 29.13 136.0526 5.736
metharbital 23.77 198.1009 4.445 FWJKNZONDWOGMI-UHFFFAOYSA-N 4499 3957 HMDB14606 4099
L-Isoleucyl-L-alanyl-D-arginine 21.05 358.22932 9.703
{3-[(3,3-Dimethyl-2-oxiranyl)methyl]-4,6-dihydroxy-2-methoxyphenyl}acetic acid 23.53 282.11044 11.477
(1R,9R)-5-(2-Methylphenyl)-11-(propylsulfonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one 12.5 408.15486 11.634
methyprylon 47.97 183.12615 8.006 SIDLZWOQUZRBRU-UHFFFAOYSA-N 7329 4018 HMDB15239 4162
3-Methyl-6,7,8-trihydropyrrolo[1,2-a]pyrimidin-2-one 34.33 150.07955 2.548
Metalaxyl 31.82 279.1475 7.257 ZQEIXNIJLIKNTD-UHFFFAOYSA-N 72 38839 C10947 42586
(+/-)11(12)-EET 52.83 302.22477 14.578 DXOYQVHGIODESM-LZXKBWHHSA-N 9807 23208913 40490664
Methionylleucine 56.41 262.13545 6.466
2-Acetamido-2-deoxy-3-O-(6-deoxy-alpha-L-galactopyranosyl)-D-glucose 18.64 367.14924 6.021
Ethyl N-[(2-isopropyl-5-methylcyclohexyl)carbonyl]glycinate 54.55 269.19918 10.256
DL-gamma-carboxyglutamic acid 40.48 191.04323 1.352
IPK 23.68 356.24289 4.833
11-Aminoundecanoic acid 66.67 201.17295 8.791
C8-HSL 51.92 227.15243 8.652
2-Hydroxyhippuric acid 20.2 195.05346 7.523 ONJSZLXSECQROL-UHFFFAOYSA-N 529 9835 HMDB00840 C07588 10253
(2S)-2-Amino-8-oxodecanoic acid 63.75 201.13675 9.256
Pivagabine 58.82 187.12108 6.689
Methyl (2R,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate 34.43 199.12112 8.03
4760 48.65 250.14344 4.964
Elaeokanine C 52.38 211.15744 12.1
hexahydro-2-oxo-1h-thieno(3,4-d)imidazole-4-pentanoic acid 32.18 244.08854 6.986
2,3-Methyleneglutaric acid 23.62 156.04245 7.893
NP-011220 43.33 210.13703 7.217
Marimastat 32.65 331.21113 6.45
kazinol A 12.12 394.211 7.977
Sulforaphane 14.04 177.02839 8.976
Caprolactam 37.01 113.08456 7.963 JBKVHLHDHHXQEQ-UHFFFAOYSA-N 2867 7480 C06593 7768
4'-HYDROXYFLAVONE 11.11 238.06269 14.736
4-Hydroxyprolylproline 39.22 228.11144 2.723
2'-Deoxyinosine 20.51 252.0863 5.259 VGONTNSXDCQUGY-RRKCRQDMSA-N 1187 58569 HMDB00071 C05512 65058
(2R,3S)-3-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid 38.1 185.10541 7.483
Dicyclohexylamine 13.33 181.18329 8.132
4-(5-Hydroxy-2-methyl-2-azabicyclo[2.2.2]oct-5-yl)-3-methylbutanoic acid 26.23 241.16799 8.017
306 30 240.18371 11.416
N-Methyl-2-pyrrolidone 28.45 99.06909 5.192 SECXISVLQFMRJM-UHFFFAOYSA-N 2810 12814 C11118 13387
N,N'-Diethylthiourea 11.43 132.07247 7.199
6-Oxo-pipecolinic acid 50.69 143.05856 5.414
Trp-Val 38.78 303.15834 7.201
NP-020078 57.58 262.19339 12.985
LQ1825000 43.24 127.09999 7.15
Taurocholic acid 24.29 515.2923 8.384 WBWWGRHZICKQGZ-HZAMXZRMSA-N 923 6423 HMDB00036 6675
1-Linoleoyl glycerol 74.19 336.26622 13.025 WECGLUPZRHILCT-HZJYTTRNSA-N 6618 4446589 5283469
DL-2-(acetylamino)-3-phenylpropanoic acid 34.43 207.08977 7.734
gamma-glutamyltyramine 53.85 266.12718 6.554
Veliparib 16.67 244.13136 8.016
6-[(1Z)-1-Propen-1-yl]-2,3,4,5-tetrahydropyridine 37.35 123.10505 8.849
(R)-3-Hydroxy myristic acid 67.86 226.19341 12.796 ATRNZOYKSNPPBF-CYBMUJFWSA-N 6771 4450466 HMDB10731 5288266
N-Acetylvaline 45.95 159.08968 6.357 IHYJTAOFMMMOPX-UHFFFAOYSA-N 1365 198159 227752
Bethanidine 12.5 177.12693 6.229
Ethyl N-ethylanthranilate 20.99 193.11048 12.47
7-Methyl-2-benzofurancarboxaldehyde 25.81 160.05264 8.905
4-Methoxychalcone 31.25 238.09946 12.656 XUFXKBJMCRJATM-FMIVXFBMSA-N 1747 557051 641819
Trp-Phe 51.35 351.1586 8.098
Carnosol 13.16 330.1834 10.73
Meptazinol 18.75 233.17793 13.276 JLICHNCFTLFZJN-UHFFFAOYSA-N 3338 37469 41049
2-[(2Z)-2-({4-[(3-Aminopropyl)amino]butyl}imino)-2-hydroxyethyl]-2-hydroxysuccinic acid 35.71 319.17504 6.324
5-[5-(methoxycarbonyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpentanoic acid 31.25 350.24593 10.947
Glycyl-L-asparaginyl-D-leucine 76.47 302.15954 5.235
Gly-Trp 39.66 261.11181 6.648
Diethyleneglycol dibenzoate 23.53 314.11543 13.098 NXQMCAOPTPLPRL-UHFFFAOYSA-N 2824 8129 8437
leu-thr 37.29 232.14247 6.94
N-acetyl-L-2-aminoadipic acid 35.33 203.07962 3.024
7-Mercaptoheptanoylthreonine 31.67 263.11902 7.657
(+)-Retronecine 21.79 155.09503 6.396
N-[(2S)-2-Hydroxypropanoyl]-L-phenylalanine 29.17 237.1003 7.843
Dibutyl phthalate 38.1 278.15187 13.714 DOIRQSBPFJWKBE-UHFFFAOYSA-N 32 13837319 3026
15(R)-Lipoxin A4 50 334.21467 10.351 IXAQOQZEOGMIQS-JEWNPAEBSA-N 9796 8017153 9841438
4',7-dimethoxy-2,2,4-trimethyl-Delta(3)-isoflavan 26.32 310.15712 13.817
1,4a-dimethyl-9-oxo-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid 45 314.18847 13.744
Amfepramone 41.46 205.1469 11.703 XXEPPPIWZFICOJ-UHFFFAOYSA-N 1879 6762 C06954 7029
5-Hydroxyindole-3-acetic acid 23.66 191.05801 8.739 DUUGKQCEGZLZNO-UHFFFAOYSA-N 256 1760 HMDB00763 C05635 1826
testolic acid 28.57 320.19889 12.348
3-[(1S,4R)-4-Hydroxy-2-cyclohexen-1-yl]-L-alanine 45.51 185.10526 7.419
(+/-)8-HEPE 71.7 300.20923 14.868 WLOUCHKFBGGNEB-GXIKJMEPSA-N 9752 17220811 16061128
(3S)-3-Isopropenyl-6-oxoheptanoyl-CoA 15.38 933.21732 1.993
2-(1H-indol-3-yl)acetic acid 28 175.06345 9.618
Brassylic acid 39.02 244.16741 9.993
his-met 13.33 286.11018 9.562
UNII:N506B45LBE 18.18 192.03935 9.265
PPH 32.26 349.17589 5.063
2-(3-Phenylpropyl)pyridine 18.56 197.12068 14.428
Matairesinol 35.9 358.14168 9.985 MATGKVZWFZHCLI-LSDHHAIUSA-N 7908 106491 HMDB35698 C10682 119205
3-Amino-2-naphthoic acid 14.29 187.06346 9.264 XFXOLBNQYFRSLQ-UHFFFAOYSA-N 1298 20884 22244
Kaur-15-ene-17,18-dioic acid 20.27 332.19897 9.333
Cyclo(leucylleucine) 56 226.16843 6.154
Leucylmethionine 40.59 262.13558 6.133
Pentyl isothiocyanate 30.91 129.06153 5.715
N2-Dimethylguanosine 12.28 311.12308 5.527
Lercanidipine 21.88 611.30338 4.799 ZDXUKAKRHYTAKV-UHFFFAOYSA-N 6969 59276 HMDB14669 65866
NP-005146 41.18 274.12068 10.391
3,4-Dimethylbenzoic acid 18.75 150.0683 10.425 OPVAJFQBSDUNQA-UHFFFAOYSA-N 2597 11576 HMDB02237 12073
(2Z,4Z,6Z)-2,4,6-Nonatrienal 51.06 136.089 8.57
6-(Methoxymethyl)-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-ol 15.15 237.05608 7.461 QSTGZLCZEQENNA-UHFFFAOYSA-N 6856 2026299 2744811
7α-Hydroxy-3-oxo-4-cholen-24-oic acid 36.21 388.26147 10.558
Polygonolide 19.51 220.07381 10.358
Farnesylcysteine 71.43 325.20789 11.843
Tetramethylurea 33.33 116.0955 6.252
N(6)-OH-Me-Adenosine 41.18 297.10784 5.394 ZDSMLAYSJRQEGM-IOSLPCCCSA-N 10246 112893 127187
carisoprodol 79.17 260.17369 12.375 OFZCIYFFPZCNJE-UHFFFAOYSA-N 665 2478 C07927 2576
L-3-nitrotyrosine 34.15 226.0595 5.474
1-Methyladenosine 13.16 281.11296 5.465 GFYLSDSUCHVORB-UHFFFAOYSA-N 105 21171633
[6,7-dimethoxy-1-methyl-3,4-dihydro-2(1H)-isoquinolinyl](5-methyl-3-phenyl-4-isoxazolyl)methanone 11.11 392.16991 2.805
APK 65.52 356.20651 6.088
Sarpogrelate 32.35 429.21538 11.63
Triphenyl phosphate 10.71 326.07101 13.768 XZZNDPSIHUTMOC-UHFFFAOYSA-N 931 7988 C14235 8289
NP-011548 41.03 320.2354 13.578
(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl pentadecanoate 57.14 439.26994 13.202
pro-trp 45.76 301.14323 7.076
thr-trp 32.42 305.13794 6.829
n-Hexanamide 41.43 115.10008 10.165
Tenuazonic acid 33.33 197.10545 8.478
2-Heptyl-3-(2,4-pentadiyn-1-yl)oxirane 64.86 204.15168 12.217
Testosterone 76.19 288.20913 11.176 MUMGGOZAMZWBJJ-DYKIIFRCSA-N 674 5791 HMDB00234 C00535 6013
NP-012616 61.54 218.1673 14.146
Pramiracetam 17.65 269.21028 8.685
2-Hydroxy-4-(methylthio)butanoic acid 12.73 150.03474 8.197 ONFOSYPQQXJWGS-UHFFFAOYSA-N 149 10946 11427
5-(6-hydroxy-6-methyloctyl)-2,5-dihydrofuran-2-one 52.73 243.18347 11.661
11343172 25.81 215.15198 8.462
202-791 28.26 358.12776 7.415
Imazapyr 17.39 261.11176 6.264 CLQMBPJKHLGMQK-UHFFFAOYSA-N 3112 49445 C18864 54738
HC blue 2 20 285.13296 5.962
Methyl N-{[(2S)-1-(cyclohexylcarbonyl)-4-(3-fluorobenzoyl)-2-piperazinyl]carbonyl}-3-(3-pyridinyl)-D-alaninate 23.53 524.24227 8.697 AJEGCHNLBSPGOR-RPWUZVMVSA-N 8802 5410069 7052041
1783697 19.38 202.08455 5.922
7a-Hydroxy-3,6-dimethyl-5,6,7,7a-tetrahydro-1-benzofuran-2(4H)-one 32.31 182.09424 8.859
(+)-castanospermine 20.63 189.10053 6.466
Gingerdione 57.5 292.16759 9.678
(2E)-2-[2-(1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)ethyl]but-2-enedioic acid 26.09 316.20381 10.016
S-Benzyl-D-cysteine 15 211.06711 6.742
(3R)-3-(2-Hydroxyphenyl)-1-phenyl-1,4-pentanedione 32.14 268.11023 11.354
1-(1-Pyrrolidinyl)acetone 31 127.09997 7.279
2-[(2-{4-[(2,4-Dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy}ethyl)(methyl)amino]-3-pyridinyl hydrogen sulfate 17.46 453.06709 7.405
1-Oxo-1H-isochromene-3-carbaldehyde 16.22 174.03182 8.877
3,4-Methylenesebacic acid 68.09 226.12074 9.148
L-Cladinpyranose 25 176.10512 8.624
Ethinylestradiol 19.57 296.17772 10.244 BFPYWIDHMRZLRN-SLHNCBLASA-N 285 3170 HMDB01926 C07534 5991
4,7-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one 35 250.15709 8.801
Isopropyl catechol 28.89 152.08376 8.443
Cordycepin 17.46 251.10204 5.331 OFEZSBMBBKLLBJ-BAJZRUMYSA-N 5866 6064 C08431 6303
NP-020439 27.78 264.1113 6.75
2,3,4,9-Tetrahydro-1H-ß-carboline-3-carboxylic acid 26.67 216.09019 6.719
8-Hydroxy-4-methoxy-7-methyl-7,8-dihydro-5H-furo[2,3-g]isochromen-5-one 16.67 248.0688 7.319
ML-236C 77.42 290.18842 10.741
2-Butyl-5-ethyl-4-methyloxazole 38.89 167.13121 11.205
8-Iso-15-keto-prostaglandin-F2ß 50 334.21468 11.101
DL-Nordihydroguaiaretic acid 39.13 302.15215 11.197
5-(3,4-Dihydroxyphenyl)pentanoic acid 41.18 210.08978 7.103
L-decyline 73.17 187.15747 8.062
(3E)-3-propylidenephthalide 13.16 174.06828 9.406
dihydropinosylvin 12.63 214.09978 9.112
Crotetamide 35.29 226.16817 8.852 LSAMUAYPDHUBQD-RMKNXTFCSA-N 3145 4519436 5368010
4,6,9-Trimethyl-3,5,8,10-tetraoxadodecane 10.71 220.16898 10.447
N~6~-[(2R)-3,4-Dihydro-2H-pyrrol-2-ylcarbonyl]-L-lysine 28.99 241.14298 6.078
(2E,4E,7E)-2,4,7-Decatrienoic acid 34.33 166.09979 7.226
METABOLITES_END
#END