#METABOLOMICS WORKBENCH bhoffmann18_20230626_900003 DATATRACK_ID:4118 STUDY_ID:ST002760 ANALYSIS_ID:AN004483 PROJECT_ID:PR001719
VERSION 1
CREATED_ON June 26, 2023, 9:39 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 outer medulla)
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 - 20220110_Cowley3_OM_2_22-391_C18pos Treatment:HS14 | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20220110_Cowley3_OM_2_22-391_C18pos; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_2_22-391_C18pos_rep Treatment:HS14 | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20220110_Cowley3_OM_2_22-391_C18pos_rep; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_6_24-402_C18pos Treatment:HS14 | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20220110_Cowley3_OM_6_24-402_C18pos; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_6_24-402_C18pos_rep Treatment:HS14 | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20220110_Cowley3_OM_6_24-402_C18pos_rep; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_8_28-406_C18pos Treatment:HS14 | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20220110_Cowley3_OM_8_28-406_C18pos; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_8_28-406_C18pos_rep Treatment:HS14 | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20220110_Cowley3_OM_8_28-406_C18pos_rep; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_9_30-413_C18pos Treatment:HS14 | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20220110_Cowley3_OM_9_30-413_C18pos; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_9_30-413_C18pos_rep Treatment:HS14 | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20220110_Cowley3_OM_9_30-413_C18pos_rep; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_15_26-405_C18pos Treatment:HS14 | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20220110_Cowley3_OM_15_26-405_C18pos; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_15_26-405_C18pos_rep Treatment:HS14 | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20220110_Cowley3_OM_15_26-405_C18pos_rep; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_1_16-429_C18pos Treatment:HS21 | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20220110_Cowley3_OM_1_16-429_C18pos; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_1_16-429_C18pos_rep Treatment:HS21 | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20220110_Cowley3_OM_1_16-429_C18pos_rep; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_4_18-434_C18pos Treatment:HS21 | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20220110_Cowley3_OM_4_18-434_C18pos; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_4_18-434_C18pos_rep Treatment:HS21 | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20220110_Cowley3_OM_4_18-434_C18pos_rep; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_12_20-463_C18pos Treatment:HS21 | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20220110_Cowley3_OM_12_20-463_C18pos; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_12_20-463_C18pos_rep Treatment:HS21 | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20220110_Cowley3_OM_12_20-463_C18pos_rep; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_13_12-417_C18pos Treatment:HS21 | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20220110_Cowley3_OM_13_12-417_C18pos; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_13_12-417_C18pos_rep Treatment:HS21 | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20220110_Cowley3_OM_13_12-417_C18pos_rep; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_14_14-421_C18pos Treatment:HS21 | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20220110_Cowley3_OM_14_14-421_C18pos; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_14_14-421_C18pos_rep Treatment:HS21 | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20220110_Cowley3_OM_14_14-421_C18pos_rep; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_1_10-470_C18pos Treatment:LS | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20220110_Cowley3_OM_1_10-470_C18pos; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_1_10-470_C18pos_rep Treatment:LS | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20220110_Cowley3_OM_1_10-470_C18pos_rep; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_5_2-466_C18pos Treatment:LS | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20220110_Cowley3_OM_5_2-466_C18pos; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_5_2-466_C18pos_rep Treatment:LS | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20220110_Cowley3_OM_5_2-466_C18pos_rep; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_7_6-468_C18pos Treatment:LS | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20220110_Cowley3_OM_7_6-468_C18pos; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_7_6-468_C18pos_rep Treatment:LS | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20220110_Cowley3_OM_7_6-468_C18pos_rep; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_10_8-469_C18pos Treatment:LS | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20220110_Cowley3_OM_10_8-469_C18pos; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_10_8-469_C18pos_rep Treatment:LS | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20220110_Cowley3_OM_10_8-469_C18pos_rep; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_11_4-467_C18pos Treatment:LS | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20220110_Cowley3_OM_11_4-467_C18pos; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_11_4-467_C18pos_rep Treatment:LS | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20220110_Cowley3_OM_11_4-467_C18pos_rep; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_Blank_C18pos_1 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220110_Cowley3_Blank_C18pos_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_Blank_C18pos_2 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220110_Cowley3_Blank_C18pos_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_Blank_C18pos_3 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220110_Cowley3_Blank_C18pos_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_Blank_C18pos_4 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220110_Cowley3_Blank_C18pos_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_QC-Pool_C18pos_10uL_1 Treatment:n/a | Source:OM Pool | CF:OM Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220110_Cowley3_OM_QC-Pool_C18pos_10uL_1; Sample Type=Quality Control; Sample Group=n/a, OM Pool
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_QC-Pool_C18pos_10uL_2 Treatment:n/a | Source:OM Pool | CF:OM Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220110_Cowley3_OM_QC-Pool_C18pos_10uL_2; Sample Type=Quality Control; Sample Group=n/a, OM Pool
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_QC-Pool_C18pos_10uL_3 Treatment:n/a | Source:OM Pool | CF:OM Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220110_Cowley3_OM_QC-Pool_C18pos_10uL_3; Sample Type=Quality Control; Sample Group=n/a, OM Pool
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_QC-Pool_C18pos_10uL_4 Treatment:n/a | Source:OM Pool | CF:OM Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220110_Cowley3_OM_QC-Pool_C18pos_10uL_4; Sample Type=Quality Control; Sample Group=n/a, OM Pool
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_1_30-413_C18neg Treatment:HS14 | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20220111_Cowley3_OM_1_30-413_C18neg; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_1_30-413_C18neg_rep Treatment:HS14 | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20220111_Cowley3_OM_1_30-413_C18neg_rep; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_6_22-391_C18neg Treatment:HS14 | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20220111_Cowley3_OM_6_22-391_C18neg; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_6_22-391_C18neg_rep Treatment:HS14 | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20220111_Cowley3_OM_6_22-391_C18neg_rep; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_8_28-406_C18neg Treatment:HS14 | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20220111_Cowley3_OM_8_28-406_C18neg; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_8_28-406_C18neg_rep Treatment:HS14 | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20220111_Cowley3_OM_8_28-406_C18neg_rep; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_9_26-405_C18neg Treatment:HS14 | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20220111_Cowley3_OM_9_26-405_C18neg; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_9_26-405_C18neg_rep Treatment:HS14 | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20220111_Cowley3_OM_9_26-405_C18neg_rep; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_13_24-402_C18neg Treatment:HS14 | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20220111_Cowley3_OM_13_24-402_C18neg; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_13_24-402_C18neg_rep Treatment:HS14 | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20220111_Cowley3_OM_13_24-402_C18neg_rep; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_1_18-434_C18neg Treatment:HS21 | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20220111_Cowley3_OM_1_18-434_C18neg; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_1_18-434_C18neg_rep Treatment:HS21 | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20220111_Cowley3_OM_1_18-434_C18neg_rep; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_4_20-463_C18neg Treatment:HS21 | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20220111_Cowley3_OM_4_20-463_C18neg; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_4_20-463_C18neg_rep Treatment:HS21 | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20220111_Cowley3_OM_4_20-463_C18neg_rep; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_7_16-429_C18neg Treatment:HS21 | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20220111_Cowley3_OM_7_16-429_C18neg; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_7_16-429_C18neg_rep Treatment:HS21 | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20220111_Cowley3_OM_7_16-429_C18neg_rep; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_11_14-421_C18neg Treatment:HS21 | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20220111_Cowley3_OM_11_14-421_C18neg; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_11_14-421_C18neg_rep Treatment:HS21 | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20220111_Cowley3_OM_11_14-421_C18neg_rep; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_14_12-417_C18neg Treatment:HS21 | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20220111_Cowley3_OM_14_12-417_C18neg; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_14_12-417_C18neg_rep Treatment:HS21 | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20220111_Cowley3_OM_14_12-417_C18neg_rep; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_2_6-468_C18neg Treatment:LS | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20220111_Cowley3_OM_2_6-468_C18neg; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_2_6-468_C18neg_rep Treatment:LS | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20220111_Cowley3_OM_2_6-468_C18neg_rep; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_5_10-470_C18neg Treatment:LS | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20220111_Cowley3_OM_5_10-470_C18neg; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_5_10-470_C18neg_rep Treatment:LS | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20220111_Cowley3_OM_5_10-470_C18neg_rep; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_10_2-466_C18neg Treatment:LS | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20220111_Cowley3_OM_10_2-466_C18neg; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_10_2-466_C18neg_rep Treatment:LS | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20220111_Cowley3_OM_10_2-466_C18neg_rep; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_12_4-467_C18neg Treatment:LS | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20220111_Cowley3_OM_12_4-467_C18neg; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_12_4-467_C18neg_rep Treatment:LS | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20220111_Cowley3_OM_12_4-467_C18neg_rep; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_15_8-469_C18neg Treatment:LS | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20220111_Cowley3_OM_15_8-469_C18neg; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_15_8-469_C18neg_rep Treatment:LS | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20220111_Cowley3_OM_15_8-469_C18neg_rep; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_Blank_C18neg_1 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220111_Cowley3_Blank_C18neg_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_Blank_C18neg_2 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220111_Cowley3_Blank_C18neg_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_Blank_C18neg_3 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220111_Cowley3_Blank_C18neg_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_Blank_C18neg_4 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220111_Cowley3_Blank_C18neg_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_QC-Pool_C18neg_10uL_1 Treatment:n/a | Source:OM Pool | CF:OM Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220111_Cowley3_OM_QC-Pool_C18neg_10uL_1; Sample Type=Quality Control; Sample Group=n/a, OM Pool
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_QC-Pool_C18neg_10uL_2 Treatment:n/a | Source:OM Pool | CF:OM Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220111_Cowley3_OM_QC-Pool_C18neg_10uL_2; Sample Type=Quality Control; Sample Group=n/a, OM Pool
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_QC-Pool_C18neg_10uL_3 Treatment:n/a | Source:OM Pool | CF:OM Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220111_Cowley3_OM_QC-Pool_C18neg_10uL_3; Sample Type=Quality Control; Sample Group=n/a, OM Pool
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_QC-Pool_C18neg_10uL_4 Treatment:n/a | Source:OM Pool | CF:OM Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220111_Cowley3_OM_QC-Pool_C18neg_10uL_4; Sample Type=Quality Control; Sample Group=n/a, OM Pool
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_4_28-406_HILICpos Treatment:HS14 | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20220113_Cowley3_OM_4_28-406_HILICpos; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_4_28-406_HILICpos_rep Treatment:HS14 | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20220113_Cowley3_OM_4_28-406_HILICpos_rep; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_5_30-413_HILICpos Treatment:HS14 | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20220113_Cowley3_OM_5_30-413_HILICpos; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_5_30-413_HILICpos_rep Treatment:HS14 | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20220113_Cowley3_OM_5_30-413_HILICpos_rep; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_11_24-402_HILICpos Treatment:HS14 | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20220113_Cowley3_OM_11_24-402_HILICpos; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_11_24-402_HILICpos_rep Treatment:HS14 | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20220113_Cowley3_OM_11_24-402_HILICpos_rep; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_13_26-405_HILICpos Treatment:HS14 | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20220113_Cowley3_OM_13_26-405_HILICpos; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_13_26-405_HILICpos_rep Treatment:HS14 | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20220113_Cowley3_OM_13_26-405_HILICpos_rep; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_15_22-391_HILICpos Treatment:HS14 | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20220113_Cowley3_OM_15_22-391_HILICpos; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_15_22-391_HILICpos_rep Treatment:HS14 | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20220113_Cowley3_OM_15_22-391_HILICpos_rep; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_1_12-417_HILICpos Treatment:HS21 | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20220113_Cowley3_OM_1_12-417_HILICpos; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_1_12-417_HILICpos_rep Treatment:HS21 | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20220113_Cowley3_OM_1_12-417_HILICpos_rep; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_1_18-434_HILICpos Treatment:HS21 | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20220113_Cowley3_OM_1_18-434_HILICpos; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_1_18-434_HILICpos_rep Treatment:HS21 | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20220113_Cowley3_OM_1_18-434_HILICpos_rep; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_7_14-421_HILICpos Treatment:HS21 | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20220113_Cowley3_OM_7_14-421_HILICpos; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_7_14-421_HILICpos_rep Treatment:HS21 | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20220113_Cowley3_OM_7_14-421_HILICpos_rep; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_8_20-463_HILICpos Treatment:HS21 | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20220113_Cowley3_OM_8_20-463_HILICpos; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_8_20-463_HILICpos_rep Treatment:HS21 | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20220113_Cowley3_OM_8_20-463_HILICpos_rep; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_12_16-429_HILICpos Treatment:HS21 | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20220113_Cowley3_OM_12_16-429_HILICpos; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_12_16-429_HILICpos_rep Treatment:HS21 | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20220113_Cowley3_OM_12_16-429_HILICpos_rep; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_2_8-469_HILICpos Treatment:LS | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20220113_Cowley3_OM_2_8-469_HILICpos; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_2_8-469_HILICpos_rep Treatment:LS | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20220113_Cowley3_OM_2_8-469_HILICpos_rep; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_6_6-468_HILICpos Treatment:LS | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20220113_Cowley3_OM_6_6-468_HILICpos; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_6_6-468_HILICpos_rep Treatment:LS | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20220113_Cowley3_OM_6_6-468_HILICpos_rep; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_9_4-467_HILICpos Treatment:LS | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20220113_Cowley3_OM_9_4-467_HILICpos; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_9_4-467_HILICpos_rep Treatment:LS | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20220113_Cowley3_OM_9_4-467_HILICpos_rep; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_10_10-470_HILICpos Treatment:LS | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20220113_Cowley3_OM_10_10-470_HILICpos; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_10_10-470_HILICpos_rep Treatment:LS | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20220113_Cowley3_OM_10_10-470_HILICpos_rep; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_14_2-466_HILICpos Treatment:LS | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20220113_Cowley3_OM_14_2-466_HILICpos; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_14_2-466_HILICpos_rep Treatment:LS | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20220113_Cowley3_OM_14_2-466_HILICpos_rep; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Blank_HILICpos_1_20220116052940 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_1_20220116052940; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Blank_HILICpos_2_20220116155333 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_2_20220116155333; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Blank_HILICpos_3_20220117004515 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_3_20220117004515; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Blank_HILICpos_4_20220117093703 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_4_20220117093703; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_QC-Pool_HILICpos_10uL_1 Treatment:n/a | Source:OM Pool | CF:OM Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_OM_QC-Pool_HILICpos_10uL_1; Sample Type=Quality Control; Sample Group=n/a, OM Pool
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_QC-Pool_HILICpos_10uL_2 Treatment:n/a | Source:OM Pool | CF:OM Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_OM_QC-Pool_HILICpos_10uL_2; Sample Type=Quality Control; Sample Group=n/a, OM Pool
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_QC-Pool_HILICpos_10uL_3 Treatment:n/a | Source:OM Pool | CF:OM Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_OM_QC-Pool_HILICpos_10uL_3; Sample Type=Quality Control; Sample Group=n/a, OM Pool
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_QC-Pool_HILICpos_10uL_4 Treatment:n/a | Source:OM Pool | CF:OM Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_OM_QC-Pool_HILICpos_10uL_4; Sample Type=Quality Control; Sample Group=n/a, OM Pool
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_2_30-413_HILICneg Treatment:HS14 | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20220119_Cowley3_OM_2_30-413_HILICneg; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_2_30-413_HILICneg_rep Treatment:HS14 | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20220119_Cowley3_OM_2_30-413_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_10_26-405_HILICneg Treatment:HS14 | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20220119_Cowley3_OM_10_26-405_HILICneg; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_10_26-405_HILICneg_rep Treatment:HS14 | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20220119_Cowley3_OM_10_26-405_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_13_24-402_HILICneg Treatment:HS14 | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20220119_Cowley3_OM_13_24-402_HILICneg; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_13_24-402_HILICneg_rep Treatment:HS14 | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20220119_Cowley3_OM_13_24-402_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_14_28-406_HILICneg Treatment:HS14 | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20220119_Cowley3_OM_14_28-406_HILICneg; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_14_28-406_HILICneg_rep Treatment:HS14 | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20220119_Cowley3_OM_14_28-406_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_15_22-391_HILICneg Treatment:HS14 | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20220119_Cowley3_OM_15_22-391_HILICneg; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_15_22-391_HILICneg_rep Treatment:HS14 | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20220119_Cowley3_OM_15_22-391_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_4_20-463_HILICneg Treatment:HS21 | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20220119_Cowley3_OM_4_20-463_HILICneg; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_4_20-463_HILICneg_rep Treatment:HS21 | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20220119_Cowley3_OM_4_20-463_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_5_14-421_HILICneg Treatment:HS21 | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20220119_Cowley3_OM_5_14-421_HILICneg; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_5_14-421_HILICneg_rep Treatment:HS21 | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20220119_Cowley3_OM_5_14-421_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_7_12-417_HILICneg Treatment:HS21 | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20220119_Cowley3_OM_7_12-417_HILICneg; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_7_12-417_HILICneg_rep Treatment:HS21 | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20220119_Cowley3_OM_7_12-417_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_11_16-429_HILICneg Treatment:HS21 | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20220119_Cowley3_OM_11_16-429_HILICneg; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_11_16-429_HILICneg_rep Treatment:HS21 | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20220119_Cowley3_OM_11_16-429_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_12_18-434_HILICneg Treatment:HS21 | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20220119_Cowley3_OM_12_18-434_HILICneg; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_12_18-434_HILICneg_rep Treatment:HS21 | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20220119_Cowley3_OM_12_18-434_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_1_10-470_HILICneg Treatment:LS | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20220119_Cowley3_OM_1_10-470_HILICneg; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_1_10-470_HILICneg_rep Treatment:LS | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20220119_Cowley3_OM_1_10-470_HILICneg_rep; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_3_4-467_HILICneg Treatment:LS | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20220119_Cowley3_OM_3_4-467_HILICneg; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_3_4-467_HILICneg_rep Treatment:LS | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20220119_Cowley3_OM_3_4-467_HILICneg_rep; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_6_2-466_HILICneg Treatment:LS | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20220119_Cowley3_OM_6_2-466_HILICneg; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_6_2-466_HILICneg_rep Treatment:LS | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20220119_Cowley3_OM_6_2-466_HILICneg_rep; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_8_8-469_HILICneg Treatment:LS | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20220119_Cowley3_OM_8_8-469_HILICneg; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_8_8-469_HILICneg_rep Treatment:LS | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20220119_Cowley3_OM_8_8-469_HILICneg_rep; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_9_6-468_HILICneg Treatment:LS | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20220119_Cowley3_OM_9_6-468_HILICneg; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_9_6-468_HILICneg_rep Treatment:LS | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20220119_Cowley3_OM_9_6-468_HILICneg_rep; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_Blank_HILICneg_1 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220119_Cowley3_Blank_HILICneg_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_Blank_HILICneg_2 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220119_Cowley3_Blank_HILICneg_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_Blank_HILICneg_3 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220119_Cowley3_Blank_HILICneg_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_Blank_HILICneg_4 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220119_Cowley3_Blank_HILICneg_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_QC-Pool_HILICneg_10uL_1 Treatment:n/a | Source:OM Pool | CF:OM Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220119_Cowley3_OM_QC-Pool_HILICneg_10uL_1; Sample Type=Quality Control; Sample Group=n/a, OM Pool
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_QC-Pool_HILICneg_10uL_2 Treatment:n/a | Source:OM Pool | CF:OM Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220119_Cowley3_OM_QC-Pool_HILICneg_10uL_2; Sample Type=Quality Control; Sample Group=n/a, OM Pool
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_QC-Pool_HILICneg_10uL_3 Treatment:n/a | Source:OM Pool | CF:OM Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220119_Cowley3_OM_QC-Pool_HILICneg_10uL_3; Sample Type=Quality Control; Sample Group=n/a, OM Pool
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_QC-Pool_HILICneg_10uL_4 Treatment:n/a | Source:OM Pool | CF:OM Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220119_Cowley3_OM_QC-Pool_HILICneg_10uL_4; Sample Type=Quality Control; Sample Group=n/a, OM Pool
#COLLECTION
CO:COLLECTION_SUMMARY Plasma was collected through an arterial and renal venous catheter throughout
CO:COLLECTION_SUMMARY the study (200 µL of arterial and renal venous blood were sampled at the day 7,
CO:COLLECTION_SUMMARY 14, and 21). Overnight urine (18 hours) from the day before the blood draw was
CO:COLLECTION_SUMMARY collected on ice. The kidneys were collected either at 14 days of HS (HS14) or
CO:COLLECTION_SUMMARY 21 days of HS (HS21). The kidneys of only LS fed SD rats were also collected for
CO:COLLECTION_SUMMARY comparison. The collected kidneys (n=5 for each group for metabolomics) were
CO:COLLECTION_SUMMARY dissected to cortex and outer medulla and snap frozen with liquid nitrogen.
CO:COLLECTION_SUMMARY Plasma, urine and tissue were stored in -80°C until further analysis.
CO:SAMPLE_TYPE Kidney outer medulla
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 outer medulla data: The tandem mass spectrometry RAW data
MS:MS_COMMENTS files (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 20220110_Cowley3_OM_2_22-391_C18pos 20220110_Cowley3_OM_2_22-391_C18pos_rep 20220110_Cowley3_OM_6_24-402_C18pos 20220110_Cowley3_OM_6_24-402_C18pos_rep 20220110_Cowley3_OM_8_28-406_C18pos 20220110_Cowley3_OM_8_28-406_C18pos_rep 20220110_Cowley3_OM_9_30-413_C18pos 20220110_Cowley3_OM_9_30-413_C18pos_rep 20220110_Cowley3_OM_15_26-405_C18pos 20220110_Cowley3_OM_15_26-405_C18pos_rep 20220110_Cowley3_OM_1_16-429_C18pos 20220110_Cowley3_OM_1_16-429_C18pos_rep 20220110_Cowley3_OM_4_18-434_C18pos 20220110_Cowley3_OM_4_18-434_C18pos_rep 20220110_Cowley3_OM_12_20-463_C18pos 20220110_Cowley3_OM_12_20-463_C18pos_rep 20220110_Cowley3_OM_13_12-417_C18pos 20220110_Cowley3_OM_13_12-417_C18pos_rep 20220110_Cowley3_OM_14_14-421_C18pos 20220110_Cowley3_OM_14_14-421_C18pos_rep 20220110_Cowley3_OM_1_10-470_C18pos 20220110_Cowley3_OM_1_10-470_C18pos_rep 20220110_Cowley3_OM_5_2-466_C18pos 20220110_Cowley3_OM_5_2-466_C18pos_rep 20220110_Cowley3_OM_7_6-468_C18pos 20220110_Cowley3_OM_7_6-468_C18pos_rep 20220110_Cowley3_OM_10_8-469_C18pos 20220110_Cowley3_OM_10_8-469_C18pos_rep 20220110_Cowley3_OM_11_4-467_C18pos 20220110_Cowley3_OM_11_4-467_C18pos_rep 20220110_Cowley3_Blank_C18pos_1 20220110_Cowley3_Blank_C18pos_2 20220110_Cowley3_Blank_C18pos_3 20220110_Cowley3_Blank_C18pos_4 20220110_Cowley3_OM_QC-Pool_C18pos_10uL_1 20220110_Cowley3_OM_QC-Pool_C18pos_10uL_2 20220110_Cowley3_OM_QC-Pool_C18pos_10uL_3 20220110_Cowley3_OM_QC-Pool_C18pos_10uL_4
Factors Treatment:HS14 | Source:OM | CF:OM Treatment:HS14 | Source:OM | CF:OM Treatment:HS14 | Source:OM | CF:OM Treatment:HS14 | Source:OM | CF:OM Treatment:HS14 | Source:OM | CF:OM Treatment:HS14 | Source:OM | CF:OM Treatment:HS14 | Source:OM | CF:OM Treatment:HS14 | Source:OM | CF:OM Treatment:HS14 | Source:OM | CF:OM Treatment:HS14 | Source:OM | CF:OM Treatment:HS21 | Source:OM | CF:OM Treatment:HS21 | Source:OM | CF:OM Treatment:HS21 | Source:OM | CF:OM Treatment:HS21 | Source:OM | CF:OM Treatment:HS21 | Source:OM | CF:OM Treatment:HS21 | Source:OM | CF:OM Treatment:HS21 | Source:OM | CF:OM Treatment:HS21 | Source:OM | CF:OM Treatment:HS21 | Source:OM | CF:OM Treatment:HS21 | Source:OM | CF:OM Treatment:LS | Source:OM | CF:OM Treatment:LS | Source:OM | CF:OM Treatment:LS | Source:OM | CF:OM Treatment:LS | Source:OM | CF:OM Treatment:LS | Source:OM | CF:OM Treatment:LS | Source:OM | CF:OM Treatment:LS | Source:OM | CF:OM Treatment:LS | Source:OM | CF:OM Treatment:LS | Source:OM | CF:OM Treatment:LS | Source:OM | CF:OM Treatment:n/a | Source:n/a | CF:OM Treatment:n/a | Source:n/a | CF:OM Treatment:n/a | Source:n/a | CF:OM Treatment:n/a | Source:n/a | CF:OM Treatment:n/a | Source:OM Pool | CF:OM Treatment:n/a | Source:OM Pool | CF:OM Treatment:n/a | Source:OM Pool | CF:OM Treatment:n/a | Source:OM Pool | CF:OM
Adenosine 2157088822 2162592369 2469198811 2625297352 4469244079 4378750394 1355140331 1316132982 3543194859 3031192492 5866751271 5505453666 9045935977 9004731485 4188486743 4112201383 5383149307 5288280322 5765464398 5526293473 8027012336 8385031806 5193457549 4962173690 4725907275 4587232786 12460912061 12237927481 5868559159 5688012490 4831258.849 5315696.18 5509465.639 5562702.071 4510916329 5757850038 5147562492 4681006091
9-(beta-D-Arabinofuranosyl)-2-imino-3,7,8,9-tetrahydro-2H-purin-6-ol 2155309555 2160603213 2466928673 2623260640 4465678321 4375641344 1353496889 1314575196 3540502683 3028729434 5863287567 5502600318 9042826203 9000447660 4185009301 4108263146 5380663780 5285460412 5761921914 5522543052 8024907162 8383632558 5190930713 4959357398 4723684000 4584883103 12458977217 12234574880 5865821482 5685822186 4793961.526 5284416.897 5481095.136 5528029.195 4508284197 5754645864 5144428269 4678388706
Kanosamine 5594323012 6068943340 6051144048 6264205982 8781818582 8799858567 4319409977 4320523870 7875995255 7325356774 9237764665 9368041430 10277629718 10602794984 6953230227 6820441117 10578724188 10766230864 10431317693 11029726553 9163951539 9079610717 9949955308 9141730531 7593174153 7660895064 8098723599 9357646141 8734733065 9920323087 4720550.895 5689938.077 6997411.432 7427330.37 6325304875 5888719625 5638287228 6502827772
ascopyrone M 5476892292 5954659532 5990362208 6199219302 8501698067 8569732933 4263996468 4266597362 7672451347 7180182648 9104498847 9199762610 9973427910 10285159234 6796446923 6663580267 10259555903 10450048412 10118866774 10672104652 8991187529 8893698413 9712678840 8902288219 7483658866 7554394408 7816229011 9087685251 8523489518 9685016345 3640765.937 6006063.758 5506252.653 5383662.648 6179222263 5761316300 5506205286 6353962393
L-Phenylalanine 8444423719 8420893632 4733967755 4013939383 6942226998 6698339756 3506857747 3425861595 6459306100 4931728700 6251194292 5693904683 6934988208 6876924971 4476354640 4364188409 5701223773 6110278515 4828273775 4835735292 11747126652 10505431706 7527598033 7226982133 4657599778 5369542035 8200873425 8133644385 6410354950 6018503070 3772697.733 4686856.188 4313222.565 3658948.17 5225916175 5456479186 5378113674 5267971549
(2E)-3-(3-Hydroxyphenyl)acrylaldehyde 8414886487 8387078003 4719296977 4001510969 6922052609 6672127370 3489605432 3407398211 6423059614 4903409835 6229052758 5674741470 6901187764 6848395078 4453632741 4345680139 5675040514 6078061980 4805758009 4811852753 11711759857 10476162663 7493739811 7205530479 4644340589 5356285359 8157047490 8093068584 6386642542 5991409406 3447647.914 3699499.362 4074444.43 3768609.022 5214874067 5430515534 5372407516 5250708441
Hypoxanthine 7645102826 8489953161 4879388012 5116414014 5543437214 7151694836 4451045524 4502518163 6871624345 4875874387 7232503768 6031884009 8772624201 5738361022 4745652241 4737803216 8155713580 7959495130 5144017478 5856287691 7833133905 8367406231 8365200011 8247461805 5630134764 5271352823 9376907878 9546657457 6647075681 6601852240 6076971.614 4509157.338 6636951.967 6013507.337 4939833772 6327458485 5116552547 5333918286
Nicotinamide 8276559623 7633338533 3534492249 3392947602 6424528921 6504645612 2996884078 3101207513 6890327243 5738317953 4843601695 4680896969 6588132533 7182364818 5527854185 4954649723 5977537144 5937615142 4018581526 4215900807 5256538183 5007460006 4976366377 4389576678 3708723747 3578851960 5242389751 5237053290 4368741963 4291578629 2855351.442 1902247.38 3951619.11 3969934.555 4191377422 4194001427 4245930606 4174354578
Inosine 4694649884 7569241718 3761802199 3613319767 4415853974 5249183691 3265786531 3078488376 3256094512 3547152954 6214921364 8016285988 7451493991 4264437315 3552714813 3096189051 5066174037 5774171491 3836328762 2594901467 5725967189 7045538086 6703386786 6251856999 3845432831 3993776935 5398289278 7421780322 4713382294 4504938560 2919462.946 2720180.753 2667948.792 2722533.01 3124784332 4244539327 3556625072 3365483074
1-(4-Amino-4-deoxy-beta-D-glucopyranuronosyl)-4-imino-1,4-dihydro-2-pyrimidinol 4178891002 21209270.68 3489559451 3419509909 3901820759 4839383007 3048492572 2877162175 3021573327 3283057086 5832753129 7635045267 7009922553 3959934023 3354718523 2927249588 4638469159 5337489232 3572076410 2396316062 5200985214 6532121193 6214011070 5832771094 3602417755 3729187980 5043270645 6940707876 4362283763 4183852750 2587624.868 2408683.612 2331481.951 2350424.466 2938735669 4013991652 3365949309 3168296005
L-Isoleucine 71696347.75 183189587.9 656877030.6 737612728.8 52430567.28 26413982.36 1655702777 1576921661 27811632.42 44058822.25 54060688.66 64894187.5 6640798420 6607292859 2525036665 647450992.2 715520564.3 188798373.5 315782981.9 331397972.2 8664885354 82455871.23 96178720.24 17605977.15 3658945997 1858029820 4601794397 5335933033 666593565.2 477137344 6838045.903 4994355.928 4341705.065 3823925.089 1835090242 41445261.5 1835090242 23468840.49
Caffeine 6046261243 6115944353 4870212860 4513697318 6378560245 6103495094 4268865982 4311710503 5977316666 5334084181 6803458669 6800386636 7171695029 7137884848 6726451472 6662562921 6755856634 6946251967 6461159764 6294717869 5751520429 5984390703 6187800276 5860749415 3836162607 3792382619 5980409684 5979944444 6168677852 5628049548 4578866.654 3809383.528 4709369.124 4543354.105 5308576039 4828453151 4867640378 5290914473
Phthalic acid 69988001.44 69251069.94 6345764551 6289793555 610419490 648174878.7 46161731.64 45786136.45 45941502.13 39159717.46 1461160953 1485821757 2558117830 2449533231 1440564537 1476483522 2384735893 2373095967 246786766.4 254261797.9 37454277.57 38850615.76 49448221.44 33048951.84 697131023 708991915.5 3146302745 3052010437 39427807.41 37518933.25 10902978.52 11529727.38 10152164.73 11618818.31 999812064.1 1077558351 1002613023 1023859515
DL-Tryptophan 4798886563 5116254242 1922047165 1934386347 3414384085 3317632111 2166944751 2265080209 3589292485 2996324969 3781694278 3592732287 4038680757 3782101309 3262318047 3012817890 3387875911 3469748397 2588929922 2657190124 5061633804 5352835884 3888051019 3791667624 2323848771 2228801882 4450937086 4498242261 3825419309 3865771031 1046009.336 1077678.002 1086172.274 1183213.634 2734099247 2852878274 2743217167 2768774583
Xanthine 4656949228 4412854051 2887843853 2878568458 4991803629 4716628277 2653901287 2777512851 5349407066 3739695226 3222954947 3069921988 3668839747 3829537794 2617303100 2651234128 4836501835 5563334939 3583233337 3627973121 2759773830 2770166170 3336513463 3436863558 2288790795 2367057376 3664707451 3332233738 2815146598 2877260625 1749255.601 1650748.51 1953475.811 1890787.577 2746963691 2073282816 2789824837 2517853392
D-(+)-Pipecolinic acid 3726803227 4528123709 2186161659 3698452520 2712328636 3384071000 3879540694 4042350447 3764159487 4163578922 3708312438 2635008279 3898440864 4014204347 4575882898 3312366800 2560647544 2810034628 3837325606 3854131751 2385519644 2417480668 2138147514 2062918066 2167969958 2300585300 2617033061 1782339172 2936761961 2445526537 9425171.16 11537944.36 11398748.76 12331355.81 3782547484 3794806194 3573990121 3853540785
3-(3,4-dihydroxyphenyl)propanoic acid 2317409985 2961742416 1465868726 1284002826 2040991977 2193108773 1594070279 1562750618 2305925843 2017941033 1954006609 1715774100 2080961425 2122148731 1309347350 1176042901 1833046160 1756940704 2031660464 2352877315 4169922383 3958494786 2973937845 3134449072 1905167393 1835130676 3190732605 3177587941 3199947862 3553206101 237558.4166 368359.9823 234398.5675 386713.4415 1769095312 1521203838 1920911379 1640817759
L-(-)-Methionine 2708422615 4931938937 1198168090 1211846865 3291095842 3753586437 1217211899 1235633003 2145025149 1769496317 2060701586 1974639942 3063928546 3127265450 1102999000 679214573.2 1294184197 1250841921 1516984025 1533374105 4132044108 2360488701 2085417281 1956783199 1680512753 1699390867 2642696473 2507584931 1843003855 1735684476 458974.4436 482522.6002 338877.3874 299244.954 1187030884 1841845375 1680625290 1334703667
S-Adenosylhomocysteine 1857129077 1886221350 1105104172 987967477.2 4080795050 2037787867 787247775.6 661852933.7 1530548950 1463736945 1349094877 1215320402 2820449813 3155878731 347819506.6 507865474.9 1262331301 2299861520 1730691573 1736294076 2230711989 2169591167 2343090042 2425682840 1072458655 846908050.8 1856564732 1870682653 1917763428 1746495317 231795.9103 247379.891 250950.4802 244566.2697 1269907575 781758372 817720650.6 1248287962
Creatinine 1084476489 1030076770 485069506.5 500040190.6 825796097.3 788227311.2 834452086.5 870190375.1 1114534560 1087596804 215637415 862002912.4 748209831.5 819666144.4 741474349.1 765271770.7 812976681.9 682935274.2 566534453.3 607465519.7 2468603194 3459521209 2036081214 2012777653 938628760.6 937952468.1 1175218834 1059858311 1232112723 1149788986 2394171.119 2095046.459 2627086.935 2976735.04 804088427.3 815021265.6 787055014.1 812460960.1
D-PANTOTHENIC ACID 2031862951 1986437568 1058467129 988685826.9 1359638632 1363220599 623608418.2 645803935.5 1333043832 1172706526 1342797219 1336835687 2306971139 2401142973 841993597.4 839764577.1 1552836725 1599946173 1352109947 1318872726 2983704506 2951116580 2244896038 2108300675 975325922.6 974412193.3 1606302130 1690563871 2053957785 1820785521 818708.2648 964901.5482 915415.923 939641.9087 1239554667 1257364864 1222019302 1250897604
L-Tyrosine 2572313888 1819551083 768721615.3 1309230642 1822630827 1675845601 819622584.1 907202285.2 1736194491 1433002211 876816289.2 1137851259 1309522831 1182148714 1397758166 1238346454 1459783979 1229755117 1913486176 1000815992 2265341214 2639733724 1891143699 1753076493 1409729339 1576272875 440122980.5 2272789270 1771982065 1977256922 2101712.354 2290472.618 3169037.449 3777328.361 937001380.5 1325810834 1221099322 902680690.7
ISOXYL 2241828.502 2417285.991 272754594.2 267674061.8 351131599.5 342999038.6 470634333.9 478200231.5 746013418 637966701.2 610886032.5 616510448.1 588731284.7 596757904.9 804442089.9 750155282.4 509596526.1 517682749.3 344183454.3 361094602.4 2495030198 2361834789 2258533135 2214999185 795586454.5 811438855.5 1118713543 1125233498 1926298944 1850235501 1114527.66 1439904.918 1424397.172 731007.1456 608029938 599683702.5 610609876.5 604570598.3
Hippuric acid 209693544.5 215919383 523720741.1 588782681.8 1342243770 1390790187 394647255 392931920.7 2684863362 2370194437 428769936.9 426897174.5 2002466554 2106658612 160088326.1 165020472 1003236294 1016038541 389010337.5 399153941.2 606292128.4 601169590 358351297.1 330956514.5 166058327.8 158491015.6 263347726.2 271932770.2 181144833.4 168419132.4 322580.1054 342301.5509 403841.5339 484590.3852 634576431.7 642609822.1 638243603.4 635987576.2
DL-Glutamic acid 1831574369 1638914792 1631657743 1927754230 2261043361 2306379259 2128025403 1638016716 2487447965 1347436129 1537562373 1384341925 2016686452 1591708938 1311913706 1785523609 2267985420 1420614376 1915298630 1913707449 1373896159 912170159.8 1766814293 2260156297 1765434696 1755513357 2258694215 2118691308 2117605597 1681951192 5978153.943 2348101.924 2624514.263 3517186.363 2024289775 1714563755 2334548710 1830540860
DL-Lysine 558645538.1 511217434 443891119.8 488730085.8 1013558086 1000060080 593695047.9 701440422.2 653418375.8 624554080.4 703350995.6 615858120.8 1839923988 2017767504 749524864.4 706727202 1006496467 956847371.4 1062944261 1048539225 1028535944 994069993.7 1161734170 1134080051 911949535.5 905083616.8 945898018.3 981004580.3 763765887.8 815190100.4 4881336.039 5999333.757 4961967.549 4766169.461 914061414.1 945023692.9 901056276.6 928025528.7
S-Allyl-L-cysteine 636742739.2 579305867.4 200512969.5 201992519.8 489432010.1 457441463.5 151025505.6 177735268.4 370433674.8 324341116.8 1411201859 1515516747 1976744745 2042099208 1274718329 1189481964 1460112897 1649768736 1032625539 1093252014 557204415.1 623147002 705780921.8 567592990.3 219873075.5 242070871.6 555220314.2 400386213 461006162.5 467725425.9 1045224.595 138024.1465 144381.4618 883643.8169 569277041.1 587392978.8 575419459.1 574023535.1
Pipecolic acid 643213777 634562943.4 525658149.4 498728740.5 1170597425 1107682261 849759742.7 693599311.8 721864479.1 678623924.6 796175605.1 688026093.8 1823720898 1908027296 789228090.4 757796810.6 1001102710 1022048510 1136733632 1197873060 1131045498 967412550.8 1269959063 1203463436 1062253107 992902790.1 1056125800 1021702861 890032042.1 839394479.6 3345045.389 1559526.078 1855320.873 1969003.515 954484328.9 953121595.1 1065724588 921668999
L(-)-Pipecolinic acid 1811832919 685215892.8 1093011279 1306354143 399381788.6 745780754.1 1021309938 1034203165 1221968417 1259955305 2448435474 1339265220 1658728800 1329512592 476667277.4 1154378443 579498250.1 408307851.6 264412972.5 516150366.1 1053584294 1238503048 748919607.2 791636978.3 1105374501 1035230132 433639142.2 817042312 350591314.5 884285230.4 23206807.37 13074102.8 9045457.211 7096081.332 827484975 571740551.3 991878255.1 710290183.7
Diethanolamine 502757528.5 579897162.1 401697862.7 475369981.9 892111866.7 869863115.4 510671747.9 585277636 517351743.4 505523465.8 647163109.3 670015306.1 1752186848 1793908450 590443752.9 603350231 888624646.2 786576112.6 880725086.4 884297725.5 931812921.9 882153334 1150791107 986298595.6 779897861 830904237.8 928767667.5 823587249.3 628403880.6 636426409.2 4596591.987 4287918.985 3940836.02 4117740.216 788364565.9 803156255.3 752500034.1 802363379.6
Cys-pro 239391751 236092272 155590469 153068926.8 265660324.1 259171380.9 151948445.5 158823846.3 274059925.6 238585665.9 1421289226 1431301025 851730200.5 867245137.4 1499148739 1482161802 882874884.8 966521348.4 1056552367 1141794156 252065209.5 251452365.1 205584610 208333555.8 196187445.4 177463047.6 229650562.7 231853144.8 254267338.6 247595185.5 266957.188 131314.606 231889.0654 168926.4132 500666688.4 498580002.2 489417482.7 503608406.8
D-(+)-Proline 1596042992 1611218082 431733881.7 501663376 1326591721 1237804191 902814279.5 866938663.5 594713263.5 1356314215 1316326618 1151093015 1041990998 1029661078 235403207.2 418328704.4 173309306.3 513531527.7 901653936.7 899439672 1447099567 1355960712 227486413.4 571865952.1 441559154.2 951626775.4 317213221.7 687221753.7 860196951.4 744893256.9 1840439.137 2320094.835 2431302.007 2346763.329 520677338 813102260.5 784604296.1 573366226.3
N-(tert-Butoxycarbonyl)-L-leucine 814619465.4 835391736.2 810459836.5 791189267.7 1382021016 1368319996 731706324.4 725398119.6 1488464484 1269432633 1216356127 1211680963 1196718921 1193557337 1227610305 1285011412 1406657753 1442547019 1399540987 1401842068 675608338.2 675571220.8 987807753 970446599 704434802.1 694221937.7 1035339034 1071794149 993890465.4 984930242.2 332216.261 326737.0034 382788.6539 294652.9592 829593213.9 817433836.2 806267266.5 834024706.3
Cytosine 1202009950 1240927358 595688395.6 593138334.3 1004520171 972045270.3 548687229.3 582993295.7 1133772817 933416493.1 687207096.9 703923956.8 1263703150 1137639529 1082128524 1144879547 1248632959 1200684177 728852722.1 702773660.2 1030340780 1029844012 1140511046 1137122057 500586253.4 497616759.4 1084153074 1037107099 829272223.7 811516420 57888.00542 636977.5762 2256737.569 2375334.965 699656102.5 765136909 805875304.7 679448154.4
1,3,7-Octanetriol 703568017 742808112.8 706477515.5 695818654.7 978773033.3 951754557.3 427491648 419225636.7 922329142.8 830724647.6 893434927.5 914763439.4 751450569.2 771704488.9 714788808.8 727039452.2 795185940.4 833606604.4 820215767.3 801828497.1 749359452.7 759611754.6 610812293 588873499.2 839634723.5 844816685.3 1119169849 1106889313 920908303.9 976836632.9 11909777.43 11469678.09 9634461.056 13710677.79 1245567798 1213465025 1189306923 1253233726
L-Glutathione oxidized 234188683.7 250970547.3 230644698.2 286505752.1 273689247.1 333210608.8 1085709730 1208758908 954403815.9 924802939 89343711.47 97274354.68 8842507.994 6500136.235 248059092.5 218496705.6 16833153.87 16724608.6 20533537.65 24791059.81 880707069 836991943.3 840026029.7 535880233.7 213644643 179899140.5 293251374.4 258694221.6 467497927.5 389342346 1598015.804 1483478.827 1725900.705 2001290.479 253006229.7 200651798.1 201004616.4 255675050.7
HIAA 92991589.07 78739002.99 45901633.39 36726949.63 49356538.39 50262965.37 31381320.32 31368691.83 39782506.82 30053724.1 40721713.76 54165622.47 87117928.88 87540761.68 213245183.9 202183296.1 1217248583 69813182.23 31770385.08 32343565.92 940586680.7 857028312.7 119784188.2 115660793.3 71884763.87 56407912.94 50058203.85 220813149.2 89653475.48 82744550.25 360883.8917 477603.7514 483619.9886 525981.1007 94696774.26 94841869.79 110942194 89597740.41
Adenine 192975213.6 199329842.2 227283816 242036350.5 409641663.5 400139794.3 122553876.3 111234095 324538215.4 279778871.5 539677355.2 491982677.1 871673515 834197960.5 387780006.6 371580847.3 507259505.8 494089992.5 532830332.5 499170419.7 724805927.2 735416668.6 468943618.1 450226867.2 440644261.2 420257452.8 1116361031 1178209932 557771553.9 517037457.1 202934.4594 278694.9429 358152.1329 148993.7109 419514731.8 525607169 476524111.2 437042327.2
2-Methyl-3-thioacetoxy-4,5-dihydrofuran 221994860.1 232648272.3 109330280.8 102843519.2 207280497.5 208133057.5 88228202.61 89583927.73 166656056.4 139185581.6 926633425.6 894055424.3 1096995182 1101223821 782885224.5 775316307.7 1002287685 1038966476 788290845 812543832.8 243262265 248110778.7 269706398 253714233.3 105500195 102749973.4 197865122.4 191258611.2 228671940 217490566.6 288056.3871 277113.485 340944.9714 265336.0963 354869745.8 362091329.4 351552748.9 358210764.9
Uracil 529837365.7 461130977.8 458998331.3 476496112.9 597899505.4 670832852.5 325639670.1 259638290.8 528183859 441764955.9 610874620.3 651697407 922706631 990222038.8 407335064.4 435061131.5 840399759.4 749327537.2 657222664.4 800452285 831146070.4 833032065.8 855504694 889068669.3 806970074.6 621252272.4 1065270624 1098911406 725290315.8 642896824.8 5338773.754 642371.5255 655412.7846 845957.4323 568055438.1 824599561.9 607776403.5 619805278.1
2908 541855442.5 503295982.7 349466683.1 426837548.1 508850699.8 492549389.3 445534413.6 361124759.7 366541832 352706868.9 288139588.5 296976189.4 405997753.6 410361326.9 304348950.9 309321412.8 345376062.5 343689446.2 304579688.7 496505680.2 1082264370 527174536.9 562006451.7 805043602.6 274178882.8 551034580.6 636225289.5 334648683.6 638026547.2 567932915.4 374764.2686 427869.3918 383359.3165 424197.4572 220158889.1 251813561.7 304683856.9 206023789.4
N-Undecanoylglycine 596670579.6 582045367.2 880329880 882309210 1028634161 1077678588 1046071723 1088912891 190903528.9 164365020.7 307370175.5 314429982.7 314545226.7 301160632.9 151563007.9 153352372.9 420707896.5 415039825.7 326045405.4 321775857.2 1012148210 1014691489 262487002.8 243133594.1 208950529.7 204296325.2 207044281 194921126 1005625366 976476121.3 16808879.55 17226041.2 19168059.97 19509152.57 287794116.1 293401956.9 287888435.1 289519502.2
(4R)-5-Hydroxy-L-leucine 276096120.3 260342728.8 190320164.7 263305905.7 566596733.2 499962201.5 246697788.5 322803911.9 396625531.7 375819423 415849047.9 387079170.9 973161523.9 990839255.9 407364204.7 364587462.1 479263446 485940655.8 585188292.3 507133601.5 964339457 1002593568 800963232.6 752765765 476885831.4 400354429.9 599132380 587879453.2 681179319.9 610658858.1 827283.4771 1823170.575 495183.2529 621839.8723 525694386.3 483893176.2 552396182.8 504038122.7
QS4476500 371150303.7 380636602.7 42551041.06 42328307.66 23787873.01 15623675.62 14404482.9 16309561.15 21393571.56 15743700.82 893147765.4 789948818.6 427690191.2 452592890.1 1781156.571 31478337.72 646066929.4 607036391.4 429196659.3 381446953.2 54052758.45 12762331.61 51107255.97 49285972.27 49928053.64 46866847.9 1031118942 884153608.1 9151397.613 44035470.7 369366.3924 537492.4054 412929.6859 456058.8767 242864177.8 225460826.4 258357583.9 232461500.6
Cytidine 527140103.7 538991842.1 481151587.4 546452558.3 654490695.8 812187386.4 368479088.9 337978705.3 581642827.2 579203670.6 511834609.8 552300013.8 822480916.1 781030184.6 442151443.6 431162950.8 765893439.7 762820812.9 550246985.9 521422028.4 769618838.9 784626184.7 936084299.8 933569510.2 538013573.9 507228050.8 1019986682 1019646670 699060310.3 730977202 1062330.434 997640.5305 1090011.289 1079190.04 447479544.4 433065661.4 455405993.1 440342407
9-Anthroic acid 796991749.7 850686764.3 594922538.9 590387595.5 850375280.5 879860573.8 520993170.6 516836503.1 731289423.2 667581949.2 946742858.5 883169591.8 936199025.1 962353380.3 978899756.8 960389090.6 901151160.2 862665810.4 858818556.4 886296315 838648126.2 837578528.6 883562585.4 867259314.9 504024216.1 504802030.7 757143188 718547415.9 899965500.3 860221990 222348.8802 290341.8342 222604.3983 217816.3605 602331987.8 688060028.7 648743441.2 614771532.6
Benzoxazolone 358523422.1 368472584.2 44679989.56 37953097.48 23407950.36 23407103.82 14060259.91 18826477.03 20831034.21 15336616.83 859026940.9 762182344.3 411622757.9 434647131.3 32614557.46 31861773.67 625861449.6 587590520.6 415272093.2 369111553.8 56216942.39 54592442.25 50535604.9 48836562.31 48796980.01 46916688.12 994235276.2 848636442.4 8594678.847 43476503.8 1389779.153 208815.8215 229078.3613 219970.8054 236766092.5 218717704.7 251452410.1 226420042.7
Guanosine 464382670.6 439478556.3 335759764.7 333762890.3 591473241 536595842.8 182684369.7 253729354.7 452247465 353825457.4 604148073.3 658901787.9 903489370.4 932990775.7 407967282.2 377620478.2 693925920.9 761170099 564222699.4 515066345.7 816429558.5 599243169.7 894861527.8 876471321.7 447991589.4 446162121.4 620196388.1 632566671.1 633976081.5 580131965.8 456561.2951 449494.3505 481002.7684 512919.5743 434933214.7 454319142.3 473612089.2 428296500.2
1-Pentofuranosyl-2,4(1H,3H)-pyrimidinedione 419981809.2 385831196 372817267.1 357446105.8 531419509.1 487728165.8 182969427 179947841.8 319000547.3 268329103.7 571301854.1 550686687.1 870240323.9 910825627.1 285698497.9 282915776.3 590248688.7 528048949.7 481779389 487895448.7 773289964.5 807108650.4 860975161.7 809313226 451365716.7 464154548.8 905968141.5 928563687.8 478778607 474359272 704978.4321 653752.0806 699215.7075 660542.2553 413983422 410097743.1 432265072 407439407.8
Phenylacetylglycine 186828081.2 176570206.6 292911318.5 289033209.2 149380199.5 148756164.3 207277413.9 195586031.9 796049332.7 728322759.5 137097939.1 147924903.3 251380731.2 274900888 249923583.7 234728522.6 11968621.68 82563958.35 408785856.1 419660526.8 733168903 723584618.8 321914812.4 355529757.9 306632163.9 286458089 227591957.9 237289045.6 946508501.5 885678288.4 328941.6218 373372.2771 423077.7249 417562.7705 249938911.2 246415604 233178356.2 254461709.3
3-amino-2-phenyl-2H-pyrazolo[4,3-c]pyridine-4,6-diol 476202975 478455175.1 325289954.4 328791294.7 591400986.9 588115344 293301548.7 307045250.3 512941984.6 434426855.4 629958067.5 598679797.2 722737002.1 750820782.1 490572229.3 487476666.5 727136902.7 696906377.4 630633701.8 613633793.9 767399650.3 810199531 806847098.2 785468189.1 382856219.3 384387251 718135144.3 733559615.8 686636067.4 644452363 826015.2712 1010603.999 1232123.394 1187867.259 450915031.1 453091734.2 424645739 460459916.9
L-Kynurenine 52910978.03 56121807.21 29187431.25 25650830.56 27744219.54 32564066.98 22688927.78 23727776.74 24709048.78 20658385.44 26511448.72 24682931.76 65015747.26 66155339.68 184004264.8 171715122.1 43726183.21 50315418.17 17470621.07 18064358.05 816959922 756317808.7 97150288.56 93518189.75 56757941.02 41459357.19 32035937.36 52127878.25 69992957.56 64948625.35 145553.0811 130939.8859 171710.0273 144902.1323 77684237.11 75636664.07 92204746.16 72441204.91
pro-met 262093.8829 371251.5234 184303605.8 175400186.7 213880620.4 214453106.2 115951396.9 117492298 288586677.6 242266659.4 282696187.9 286772600.5 509573346.7 513692918.7 381640770.1 383379562.6 459018899.3 461668938.8 283554546.4 282530724.4 407892224.6 426941975.5 642204154.1 622877836 226219803.7 222268929.8 375699262.6 364035660.9 535068576.6 505602265.9 78625.97733 63183.49209 64393.85578 66610.12124 236948586 256421504.5 237200533.3 242930239.3
D-(+)-Pyroglutamic Acid 122031323.3 333881177.3 267565960.5 299511581.5 433137643.6 238558104.5 280823915.8 324876474.2 343836061.2 614063346.8 515135160.3 443117544.1 379267733.6 337678216 295671581.3 406220585.9 242639330.3 295763337.8 424913813.3 369716694 548310486.2 488138045.1 456652210.8 365749538.6 213038992.8 346766187 93686186.21 489502681 183565616.2 327967192.3 3970608.657 5606080.473 6557944.023 8959577.048 207650904.9 131731669.8 223646359.9 181412776
S-3-oxodecanoyl cysteamine 415590205.1 415762386.9 621743414.3 617364267.1 389998383 364676876.7 638565944.4 618221615.8 138403829.7 67922324.98 453994658 419462443.1 367050288 336157204 184046917.7 176696395.3 578645493.6 553408057.5 445522326.8 429159691.1 360216922.6 304789363.5 80553836.64 78605012.32 80797970.87 80490650.19 122014439.8 118657999.9 353142044 316909924.4 45371.41153 240567.2798 929773.7249 1011408.166 300188499.3 297176309.9 230081888.4 328498620.4
2'-Deoxycytidine 544492360.6 588746031.9 253453576.2 245643261.6 396479747.9 418062793 233102959.5 231993683.2 472796910.2 398484406.4 314647033.3 329208553.7 584711172.5 512088210.3 472933247.4 478453638.9 520143950.5 514854905.7 184159523.1 295097518 443565184.1 478934666.6 546640050 336224020.9 202619543.2 223985205.8 441805890.2 416071712 352590498.1 367286785.1 332503.0694 357948.951 413450.5973 458527.3291 318982782.8 327958110.8 342062122.1 313153283.1
Cyprodenate 275140784.1 277992348.7 619733589.7 547435964.6 467940791.1 420103570.3 284202938.9 586844335.5 84220318.91 85783282.31 253473039.8 275529840.1 285266380.5 300382244.2 169887112.5 175575281.2 262245893.3 348562229.7 271251526.3 322799378.4 496627011.1 496122917 92566575.68 89472920.71 106690889.7 63162640.65 42697055.69 43295866.64 205365385.6 240283112.6 55434909.18 55907862.28 48765216.05 54092478.25 162603613.8 149237123 146668429.6 162466807.4
5-Methyl-2-octyl-3(2H)-furanone 263006905 266942195 597329848.1 538040020.3 449336411.5 410317306.3 313555068.4 575824291.3 80518662.61 82608537.91 240236427.6 263175593.7 272267795.7 285549923.1 162320920.9 169642504 250945919.7 333485989.3 261201218.1 311965631.8 476907300.3 474640872.5 88976466.01 85734557.44 102137634.6 58685022.24 39459267.78 40415194.63 231353377.7 227748251.7 52124375.77 53662790.13 45757343.75 52046976.37 155304778.6 145060199.2 139953588.4 156175547.6
6-Methylnicotinamide 7950594.49 6319377.556 70755389.56 72683608.09 67844316.62 74369146.05 88884255.42 87970043.99 148192544.9 151283595.7 6724154.828 8442317.847 7515966.5 8724926.385 91630855.55 97119655.63 14961552.24 13423943.67 4427140.814 5358349.766 580690004 507087872.3 312313250.3 325680009.3 204929747.5 225865791.4 17364643.55 17937367.16 165682204.8 162786425.9 1091933.495 975761.0267 834980.6001 1140377.302 75595548.72 85374209.94 77368700.68 78228566.21
Cyclohexylamine 161614484.3 167250892.8 99097152.85 96445106.28 103140628 104666136.5 72887386.1 74087603.3 87463216.95 71174404.98 149401031.5 157030785.6 95360171.39 91014325.31 95873624.19 91678937.34 74729108.58 78626088.13 158398101.1 161761773.4 543408493.3 518939537 373382710.9 360229700.8 544458444.7 552803641 481004326.5 472938289.6 227363074.3 213775834.3 216220.7928 71517.71352 166405.7617 95070.1797 186848573.5 180980167.4 176634934.3 188211975.8
2,2'-Iminodipropan-1-ol 36152496.08 39821163.48 13359749.09 13542283.91 50050346.92 48275757.29 19531434.35 20735510.01 21496793.2 16594062.03 57720122.29 59775197.31 43923212.72 56131218.83 26696294.93 32743498.9 43120188.82 41379635.65 34889553.74 53663609.73 551620876.8 309091531.4 139150380.6 132690144 153669429.8 160928496.6 414650850.7 405862304.6 248251653.8 249346866.4 246031.1335 209222.91 189465.0496 227219.3298 74229266.72 110822509.4 86677806.12 82930161.81
DL-Serine 466578193.7 373192916.9 269274267.6 270385243.9 216434464.1 220460078 342253179 328486426.2 345150912.1 171797051.2 276749072.3 207205824.8 340018335.7 397848285.5 224467649.7 239449322.3 226345943.2 274418245 239351511.2 227479850.8 479687704.5 534903846.5 498562937.7 351080156 261417338.6 407482464.6 546653537.5 435811122 382040004 348841122.6 2308376.441 1753096.056 2591933.424 1774710.739 306540335.8 353484756.3 383014018 304964618.5
N-Stearoyltyrosine 207645963.3 334089059.7 376565914.4 297063621.8 287431298.8 277092316.2 486777274.9 422786868.1 244712462.9 180815161 342966909.2 361981073.9 398007726.2 589541708.1 422903566.2 308672784.4 358572408.5 295852187.8 169746489.7 151421153.2 170052231.7 157928514.9 339293857.4 326042417.8 126198757 110708002.8 226085663.2 194195450.4 215331550.2 234895394 71921.9974 191396.8712 85649.15252 50549.26183 111004658.5 329194625.5 251179342.4 161727379.6
trans-3-Hexenoic acid 320220833.7 317844501.9 109208037.7 114133435.3 281646860.6 286880273.1 181893197.3 185976327.8 372438648.7 314557138.4 366347656.8 396223011.4 515171087.5 511208761.8 377455369 370617339.9 230579570.7 238921202.5 367141324.2 360730742.8 191256629.7 192212248.9 168319780.2 163488891.1 98315805.94 103530521.5 208935869.3 215538795.2 188001226.7 187667482 34371708.93 39737195.48 40291579.95 42558739.13 240520949.4 243722558 248234359.1 239143525.3
Inosine-5'-monophosphate (IMP) 139555929.4 130623568.1 337836855.9 522109520.6 143573826.5 126647252.7 347617772.6 368824100.6 183773355.2 271282220.3 211689715.2 238912799.4 82333302.55 80698855.08 185036259.6 134257005.4 128121871.7 140424447.4 103572959.4 114413043.9 125566311.7 125274899.9 73768419.77 88895561.85 148617329.9 158179449 118864244 208061147.3 164723287.6 157480462.9 308630.2019 780167.2308 826106.6459 479802.9145 129963817.9 139387440.9 120614367.6 135881085.1
1-(beta-D-ribofuranosyl)thymine 81438498.25 74457001.83 43937333.47 48882330.04 132628925 135202976.2 76003618.08 75822506.66 72789606.58 49422677.37 65661293.86 46249021.2 117701440.6 109132916.9 61400074.06 64154239.71 129492662.8 91490642.94 99767478.7 91475144.43 398494655.5 430696218.2 511792356.9 486476188.6 134168929.7 144174816.8 124635746.4 213222671.4 338056705.7 349542176.5 93111.1878 121287.4081 114496.725 98133.33091 171481936.1 172521564.3 165175759.4 173620417.2
L-(-)-Threonine 287807973.9 195873520.6 147423246 248110993.2 362875187.4 360474538.9 182350282.6 170913457.9 263042807 228380542.9 263278307.5 282784426 393770997 312552534.9 152341196.1 171102602.9 303021988.9 296477018.6 321530240.8 285806262.4 477866310.5 259686951 528272611.2 270961511.1 317678649.4 240190544.4 274548502.3 347101809.5 175118547.5 297507506.3 8452941.244 2322022.037 2034360.481 2032728.25 282352571.1 265294018.7 335432474.6 263802207.3
O-(3-Carboxypropanoyl)homoserine 290957781.9 325378128.6 197818117.2 238316300.1 49110396.77 65171238.82 181420293.2 189720116.2 317154962.2 4019112.401 415613916.4 404217432.9 444773940.9 348025796.9 43053635.81 36436076.97 14105822.47 395611607.8 13125072.06 328154948.6 446941879.4 446523867.5 319071160.8 145082646.9 38456897.17 207896601.8 18253065.86 12243314.26 69567652.03 12121065.59 92485.16304 165498.5132 184401.6662 192845.1744 314239089.7 257374063.8 9094516.64 306414186.9
ophthalmic acid 43416128.2 42780505.51 56549239.91 61031202 63990186.14 76299708.02 43506190.23 50073469.93 69576070.75 58325275 27147097.69 25172534.03 29381214.29 30167460.31 39284144 49077287.04 47510343.36 63206535.53 11302978.91 13251904.65 319239698.3 340233828.6 372946875.2 281938131.4 41924623.99 41394230.7 110788678.5 115679934.2 99762112.43 104091483.8 76493.90191 75232.69138 85668.28501 92493.49441 65034087.02 62661653.01 58934210.17 66593982.96
3-Thiomorpholinecarboxylic acid 210418248 219650907.8 68316355.68 71247537.79 142188051 253075881.1 85139604.58 81610195.04 163810841 205018325 211801778.2 214383136.2 316676729.7 363345275.2 181720410.1 167480613 293833031.1 158149217.6 269853289.3 206092116.2 198348735.6 203311291.8 226709893.5 185497480.2 84917347.34 76660397.97 176749761.1 172021027.4 162799920.2 174438525.4 227143.4714 104943.144 119920.6296 126625.2455 67993089.71 73630118.23 42691649.54 77895553.17
2-Acetyl-4-methylpyridine 262687242.9 262911663.3 147055438.6 100636006.9 173219878 180472483.7 156779002.7 141729460.3 201550020.8 166045191.5 128114478.9 157860340.2 178129681.8 168803212.6 100513933.7 111778919.3 148441450.7 136416416.8 148304603.1 204083555.6 360112582.4 336769423.9 234789223.4 298911502.2 158935458.7 221077888 237563168.3 260398197.3 238385390.8 261114767.8 269961.4366 164225.3418 343451.6978 324078.3986 153909821.3 142591870.8 147481280.6 152394649.2
2,4,6-Octatriyn-1-ol 271116023.4 279551013.1 93805859.26 153669162.4 205839594.9 224662422.2 127634569.7 109587228.4 188239424.1 143633371.6 170489874.5 167486934.5 187816340.6 241567515 121922526.1 111557924.6 170730472.1 156732616.1 164217572.8 116123831.3 343442290.9 365563554 312064817.9 263463044.1 191597811.4 192848355.8 326985136.5 317052459.9 273804922.3 238586133.9 441533.2685 328018.1431 502602.9397 429986.4147 135904979.3 166850101.6 174637978.1 134643837.4
Cyclopamine 12247629.73 14456910.84 169602.0776 15850124.92 223910141.3 190924046.8 317108.7277 11063783.93 344765720.1 251935109.6 311069779.7 263270978 77575496.81 77716684.48 25894512.83 23268657.1 14333732.07 13509429.85 9725697.173 8971170.827 5501416.215 6088928.68 6446372.225 5580058.895 12169514.08 11728783.25 14244402.97 13295577.69 14251934.07 13496421.3 103341.841 62785.2445 63179.29261 52593.37171 33685021.72 65866175.81 54658193.99 40279537.36
LNK 67136897.34 66917612.8 25668782.99 100118176.2 207252774.5 161964273.3 65623202.84 132553457.2 84121742.89 98546695 122738415.4 107245762.9 322701571 338417472.3 155546696.5 117195409.1 175900850.5 184905717.2 240857053.1 188135298.7 183960063.7 201977689.5 319405216.1 292051628.3 144370552.2 175630428 178937995.2 183023485 165843066.5 168573395.2 267066.4656 281135.0926 332536.1839 256152.4146 224491161.8 191303320 244668796.1 207559609.3
ELK 199079167.7 149307801.2 90643173.5 98236044.97 231557761.9 190811705.2 83613175.29 79088484.53 185051841.2 122188640.5 169422244.9 194374934.9 247566210.2 325448050.9 125632516.3 147740544.7 290314011 349123556.2 221323642.4 181471761 157976956.5 181974125.2 246210580.1 251399699.4 125982831.7 116544065.5 182290851.4 199504073.4 184256717.2 122484666.6 589837.1253 114704.3503 798232.163 643917.3312 135251662.9 157279358.9 133392045.9 142649410.1
Boc-Asn-Oh 29141479.49 30032840.34 16328254.42 19407543.07 47387104.61 54064942.68 10666677 13512045.39 35359558.82 30662471.64 38768197.6 36724754.28 87013881.02 80689403 27359480.89 26742929.28 86540951.66 81100669.53 36427577.45 37397002.74 83718926.55 80474865.69 94112699.75 92717338.27 32391025.12 52167168.81 332310714.9 290217873 49065562.78 47804372.62 340378.2493 245227.6405 382074.2836 339764.7737 54387420.49 48568742.84 50935572.9 53738335.96
1-Methylhistidine 232622818.1 235536373.2 103471913.2 111925616 182457294.2 171030600.4 68468312.17 81157720.53 66247412.49 77470915.18 153919331.4 136056990.3 246398920.8 273212758.9 168822670.5 194640001.5 54191563.63 246234083.1 196028382.6 201289058 297680912.6 313150565.8 46340964.05 201442104.3 184332387.5 180487474.3 211945608.4 197493223.5 187655887.9 178792631.3 3050886.77 2472846.24 2141275.542 3058814.066 147715811 193668690.4 162033945.5 158452717
Creatine 106116505.5 131614223.7 78398013.09 47220760.17 137967248.1 105757444.1 12529497.11 117881968.1 205477528.9 41265720.07 98297290.08 107435913.6 257581311.3 145904529.9 261065252.3 63528439.55 100095363.9 206137874 52540545.29 166389451.7 153460239 145438828.6 134736572.4 164501855.7 98437104.86 81357021.65 127640590.6 142930170.6 167488122.6 55057046.61 321392.5737 1593085.589 512061.341 2587867.971 119814195.9 142021074.3 209356625.5 75056282.27
Dihydrothymine 262313881 264247885 117403808.6 114486316 175128329.4 168600273.9 40582551.1 95011077.61 59806721.82 72967988.11 180410127.4 77546398.84 322279837.5 299315640.7 177167354.9 181457523.5 40065061.66 86252603.22 67092552.77 82515417.71 324401304.8 341249669.2 47973291.93 90785465.29 96531157.51 88935384.57 223508456.8 191330295.5 173854898.8 168816283.8 2423771.959 1235426.28 1498219.54 1574505.082 99383780.32 211708957.5 77634788.78 145267111.7
N-(3,4-Dihydroxyphenyl)glutamine 22839487.64 22256858.42 10924907.74 10758259.57 31945389.05 37085111.43 6944192.282 9155625.697 25928168.31 23349393.89 25134471.07 24662355.28 61200838.88 54049584.79 12287851.65 11352136.1 39779501.47 40532128.3 23180254.64 22222063.55 50485573.79 48534046.42 50373326.07 46932231.56 24582058.15 47202625.49 297714660.8 260086729 32749586.96 34310289.85 324342.0506 176454.9005 42420.6752 198162.2561 41738313.02 32230776.75 36055307.59 40361237.8
N-Succinyl-L-diaminopimelic acid 21544398.45 17316676.23 6160909.599 4721895.481 71035111 53798463.65 22579801.42 15772416.95 76089040.37 55469125.43 131194324.8 110460758.7 126463337.7 109675446.1 235046445.5 221398106.1 292659462.6 259003356.5 184742627.8 163221769.6 9994224.606 10287181.25 187930903.3 134044183.7 55741065.05 49058149.45 100026305.3 76618418.05 153024559 135831630.5 48476.87477 48877.12928 50704.75546 46310.7099 49557902.76 84238011.26 80999900.54 52835739.98
vinylglycine 135379642.1 121571484.7 100838329.5 111099405.8 229072777.4 255713588.7 17199932.61 13719064.52 254367810.6 95339383.41 148077843.9 140736106.9 151950531.7 155497380.1 136002416 246833038.5 241238820.6 237492582.3 242321446 240005313.2 159399326.4 165816806.4 140544966 97850671.28 15285221.94 29481711.39 288613489.7 268163112.7 243795172.2 260012992.8 20794260.64 14006019.09 16687135.09 143907184.9 132920479.4 84905347.64 153510475.6 111186794.1
NP-001346 153035375.9 173750660.8 89820901.52 93734711.71 149323835.2 144813789.9 107829247.5 104501457.8 129994182.1 110458282.4 233975366.4 260754404 272969253.2 269418311.8 172173797.3 166848031.9 165195040 166394692.8 156898141.5 161380304.6 241181220.3 237244397.2 181756071.2 186281151.9 114495570.7 113399590.2 167499232.7 169976423.4 152799460.6 154292771.7 23693.73588 68359.42553 82612.81629 59678.98591 76199442.79 74205731.1 79170249.19 74744998.69
IPH 356659.533 568049.234 234238.7614 231103.2802 620157.8733 455901.8399 180750.732 183258.4937 389093.7033 400368.3724 306602.1757 481959.3009 602285.0098 721926.7304 433951.2709 558355.7256 393579.5499 499718.3928 461672.3644 517890.2313 244389609.1 239345186.7 6482039.554 5688961.451 24814833.56 24790541.19 27853142.59 26154650.31 4737759.764 4581202.07 75844.33144 77924.1997 80062.24655 80855.98357 10302974.5 10507052.15 10187332.05 10404566.12
(1Z)-N-[3-Hydroxy-2-(octanoyloxy)propyl]octanimidic acid 52153059.28 53925327.51 132084242.5 114504228 113416080 104928990.6 79140948.02 78116348.3 136635525.6 105002607.5 175145388.8 167864364.8 144672877.1 143567059.2 262805559 242986201.1 160759802.2 144120744.5 105594608.8 104146355.2 28997448.36 28608675.85 89142585.22 84959352.17 171034280.8 160956659.6 135466424 123839258.4 118376225.5 109262165 147847.3709 127796.0121 294050.8922 146464.0002 98770190.5 105378851 99032969.62 100580084.7
5-BETA-D-RIBOFURANOSYLPICOLINAMIDE ADENINE-DINUCLEOTIDE 133872864.6 137532089.5 7852402.667 131628308.9 25105803.83 165940687.5 14017092.5 17921563.37 121163764.9 19779421.76 10583853.56 14999755.36 10885172.86 79867425.71 112537038.1 6109147.899 90659339.08 201478163.9 14741128.75 71182868.18 134913684.9 128544191.6 122634091.7 139944090.3 14536814.23 14844456.05 12694554.7 107047781 210700210.5 13574937.92 135838.1673 87674.29253 320161.1024 126298.1341 125050473.8 100918426.2 17846066.78 118638387.1
L-(+)-Aspartic acid 114275872.9 133423732.7 113896094.9 112398145.9 146806473.8 77294144.66 158631238.3 226342669.4 87202471.78 127051652 75850756.94 83162741.15 94339590.79 95023472.36 113453009.3 80434296 82350247.67 59620817.19 84929701.91 70747655.69 63039483.51 86653660.02 49055477.6 62299798.75 126859894.8 145813200.9 62860142.63 93738588.68 93395389.21 108468039.2 5111283.941 1768636.838 2493121.241 4456716.586 111056406 105597788.1 107416498.3 110178301.5
4-Guanidinobutyric acid 36721432.3 32994912.32 23405466.34 23208160.35 17035820.12 16428640.3 26741573.78 28863894.01 17807176.59 11833070.04 33191544.31 30596247.66 40947345.04 41938330.88 14237526.54 13111796.58 16354294.31 17791506.88 26910986.85 26715003.1 75023805.41 78069267.45 213490627.9 201882893.6 53316097.19 53310863.86 68238866.93 65373832.59 74698989.93 73760131.05 65583.26123 260222.7876 53981.22497 320018.2341 30197577.73 32320548.56 29196619.85 31190823.83
N,N-Diethylethanolamine 47711317.28 46249900.82 1865603.456 346314.7385 36596166.11 50150603.06 4701164.822 5572521.202 35472507.93 23809880.65 44385918.79 43713048.17 46337089.39 44129667.29 32165293.93 30636329.86 41415041.05 41413895.68 56241737 60990483.73 40688224.31 36223536.09 33184789.8 26441651.64 2799664.739 2682273.315 224496299.9 215504870.9 68950956.95 2393166.638 52549.77395 82584.33084 68050.33502 34459.12373 171231486 150588836.1 187227660.6 159701050.2
L-Histidine 108773946.3 105222939.9 115364430.1 110222599.7 128257381.9 120639328.9 87706708.36 93337738.25 127255276.4 96518538.37 90229567.66 87659884.18 198232707.9 194071177.6 81921616.19 86265862.6 161849625.2 159025781.3 16413820.87 142281201.8 198184922.3 167963854.1 178972244.5 162991754.7 134929870.7 134962364 166647305.1 156989793 113059073.6 127887482.9 1233076.061 1129710.224 606653.7859 291274.0565 124219116.7 121280764.6 138143014.2 118543349.4
2-Aminonicotinic acid 137490332.1 125931374.9 86985850.89 67227677.75 120921661.2 110584082.3 74777497.98 66453776.91 90829345.99 64385957.56 80008584.71 80493733.81 101541210.1 103185744.5 54989326.96 62515027.95 114377604.9 106430447.3 93640153.49 75915552.18 198445803.4 193029040.1 136827833.2 130581896.7 92032174.88 76431964.09 162875336.9 167323336.8 100577129.4 90122901.31 409431.7442 346819.7702 405349.4153 475659.1793 70807451.27 84796277.98 70383202.99 75271223.98
N,N-dimethylarginine 107892819.4 98230976.96 67801585.08 75887262.78 100120334.2 74871689.98 30938728.66 28682975.95 55043293.13 52435784.04 60440872.94 66180604.89 167828901.5 160088392 40429529.65 48882045.26 118927324.7 123654637 91195905.29 90211842.33 120098897.5 133846601.6 207596246.9 194015435.6 122112999 112299178.3 136004728.7 134890795.7 113817445.8 99297133.65 111028.0023 100385.7812 124504.1633 99479.64387 83726902.74 84465079.47 86915673.55 83036912.9
5-(4-Fluorophenyl)-2,3,5,6-tetrahydroimidazo[2,1-a]isoquinolin-5-ol 43852935.81 44152207.97 27274292.77 33218458.17 76263994.88 75418482.21 36211993.8 30487926.63 66735752.64 55342326.77 51504221.73 49826087.66 33064913.31 48470008.85 51908037.74 58122318.16 66948916.75 57866182.71 47033165.13 67052722.72 45953399.41 40410868.91 44518322.87 60762803.6 35711939.08 27512503.93 77171049.91 70543321.16 80273350.48 81635630.73 22899099.92 12886656.19 14307071.28 13912367.87 182258995.8 168299856.5 186378931.4 176259966.5
TKK 126146772.2 125898851.3 172603121.7 164177279.2 120877891.1 121099503.1 183048211.8 188294496.9 228439506.3 188883145.9 97274530.08 94113588.81 148863346.5 140809250.5 262816154 253450584.8 232483244.3 219823912.1 260247745.3 258911508.7 119183737.4 118826455.3 160718418.3 143741493 164356388.6 160569061.3 176720070.2 156991732.9 177564341.2 168890035.8 24720485.14 30193865.28 34166901.35 51405185.87 46448324.92 47331230.61 44523809.49 48184782.27
Acetylarginine 48072070.94 50644023.64 24408210.72 25784228.92 47766326.15 50422759.3 32674261.77 29293361.5 63283055.17 45526808.79 49099349.89 47797865.42 64515701.06 80635990.49 54330217.84 60944707.38 65029949.5 53675431.42 48327229.97 44847908.76 189194766.2 180147668.3 146225998.6 153560812.4 50360912.39 59690792.53 82352192.69 96534198.02 95364174.46 103030736.2 168196.5834 121575.8692 135468.4544 105362.6437 51876401.88 61648311.1 58697160.03 52360038.47
3-Hydroxy-2-oxobutanoic acid 137456128.1 124346986.9 96517586.63 84786591.77 134954565 130918204.2 79441556.93 59257068.74 38439243.62 121629733.9 157347726.2 147059578.4 126537679.5 127224100 140531106 144010369.9 146841551.5 176393722.6 143841141 136654195.4 168853739.2 171471526 185978040.6 185939744.5 101090210.8 95358785.77 168737478.9 174511912.7 154514870 149742993.9 2927602.972 311023.9822 3692843.154 3030063.676 122001671 123775429 120118192.3 123203784.8
Zalcitabine 72858592.05 62955419.51 35210367.34 31134754.98 66127552.26 57566844.46 30944237.8 31190554.98 35010376.79 32020938.39 68725221.86 75906304.91 95207100.65 102991820.2 61069568.55 64359934.79 77248938.12 70854186.2 56325936.3 62308269.74 188450078 184724278.7 119225065.7 114952887.6 86860547.03 85204894.25 93261973.5 92693112.89 84840650.85 85946096.81 142841.0498 155893.1503 209273.1499 162550.1605 65592047.56 63003211.98 60809187.08 66265626.43
L-Aspartic acid 96309725.34 228742622.8 84316064.54 88127817.31 115758614 69073526.77 54168062.31 126850062.2 96893186.37 61059090.84 172280693.5 150172411 70823752.78 114331053.4 66305950.21 103061995.1 124008262 41551153.56 132171398.7 44841327.41 94231399.05 79283942.91 125742985.4 56962710.01 16650441.2 65802625.76 141750447.5 69991063.22 81892759.29 76766099.36 2593029.445 1518518.998 1518164.173 1102717.689 70209084.4 126622425.4 119347958.2 83404275.09
gamma-Aminobutyric acid 81727999.21 88015163.67 123975186.7 119383326.1 140623009.6 146344284.9 14725328.17 114216014.2 96976773.83 74104501.21 63851781.9 141493339.2 161391831.8 91950594.6 127471964.5 116953746.2 180261753 166972795.7 114446454.9 123678977.9 117591707.8 116925265.9 146122747.4 140254988 116861532.7 63756400.65 120448930 128008514.1 54324241.83 61132707.97 34800313.68 505674.6463 588474.7978 3847042.234 92595499.88 138974488 114001252.8 104886631.7
7-Methylguanine 86880422.75 90745970.11 38065667.84 35620924.75 49637053.06 56164512.94 53294756.94 54156607.54 108644771.6 96378733.78 54675139.12 55091204.33 52551165.09 48276851.79 47834031.55 47166036.91 68590825.74 66926970.19 40080447.39 40518216.98 177593932.9 165362712.2 129493759.8 125412978.9 62681944.28 63187253.79 94556406.97 92496630.35 83936116.09 89146083.78 48706.44774 560289.6657 56946.97266 614911.4686 54889618.12 55145215.46 57097838.25 54229174.75
Uric acid 113123439.2 97207323.27 100066482.1 110206272.4 138181862.1 136340552 105148401.5 107853933.7 155448727.4 170566253 89480664.54 87458749.02 108760319 127527024.1 136419816.8 131457722.2 117190708.2 126687011.8 99613954.94 91394500.39 128484542.7 128346962.9 133259591 148689236.6 87758348.45 108699215.5 101148911.3 103398849.8 108969988.6 116327943.8 133902.7086 133646.787 136170.5518 91561.36548 95629558.14 92693669.48 96166485.97 94496294.14
Adenosine 5'-monophosphate 140035534.7 132543100.8 36449071.54 35123993.89 129638000.9 120736086.1 40354431.08 34771247.63 70899908.59 64156037.07 91943126.64 82382206.6 100020285.4 101829325 90862172.15 108385148.3 71957861.06 49942644.77 118615353.6 123425456.9 76763730.77 78344996.29 100247122.3 98279372.84 58434388.2 48073708.68 87564573.88 68942220.77 95812769.77 83347440 89782.09649 104711.1161 133817.0663 155573.8984 69479594.09 77413467.34 76335228.96 68059960.49
L-Glutamic acid 86409559.5 91648903.29 51584705.96 63111718.27 107257738.5 93311169.14 44394317.18 45497389.45 69777316.59 76523492.53 86471609.19 165577556.8 71403508.1 152209500.8 59186805.76 53222579.99 77658440.87 145077410 75640419.66 92399622.84 100800552.2 101298246.9 164306103.1 90237171.64 40958058.52 77431836.85 68570398.12 105960531.4 81114338.63 67856436.16 1510521.348 2043989.261 2068018.257 128020.9059 104082440.2 104082440.2 57982789.15 62782636.29
4-Hydroxyprolylproline 30623846.88 37520428.87 14099099.74 13649270.27 46931782.53 41663824.99 9729324.382 9313581.535 29976178.18 20267066.34 31677273.3 28350599.53 60653628.26 62096101.43 29559276.06 29061330.21 50392460.13 51354527.97 40274120.97 40819416.57 162406276.7 163726261.9 89363705.97 85127553.56 42892787.85 43482251.63 86153334.24 85817520.33 61856744.66 56467009.33 93204.51695 165633.049 123927.4582 213485.1271 31900709.47 32870774.43 36035701.08 31038218.82
2-Quinolinecarboxylic acid 55617047.66 52222420.53 43451071.34 43254530.6 72326830.81 69862659.49 32874073.43 31777054 56354317.99 47819704.94 102630365.4 108629779.6 134017860.8 132191620.6 75491859.28 71287471.25 145709455.9 156918670 101322150 97711862.4 92754775.84 99090382.12 108334637.3 97398908.93 45084281.34 41753857.08 84084689.23 87816202.01 81257181.18 80298986.16 112477.7599 247866.3712 187325.4907 145025.3484 64171682.04 66687247.48 69363407.34 63738890.42
Panthenyl ethyl ether 123620267.9 117851133.9 128106134.1 130008272.6 116092151.2 115741841.8 71463395.55 71863750.72 106483860.3 88665041.01 144381999.9 141328712.1 117641224.8 115978698.9 98551769.32 99024381.06 101592518.4 102002941.1 106771823.8 105617563.4 168571407.5 160743938.9 148419876.3 139733643.1 78419522.26 76013679.39 123111428.1 126300196.2 125272024.9 114973770 291103.4589 497437.8451 186448.0966 264541.492 35508471.23 34930107.3 37131301.95 34908776.53
DL-Glutamine 45690728.41 41904130.18 120547215.8 114813085.6 40015611.67 84739711.85 151437927.7 154064915 116422258.8 93766159.21 34351913.8 9098146.81 92266620.54 41628033.25 95299342.27 102146841 102252290.3 104093483.8 83997648.56 89842044.61 8322958.931 8001027.419 64535583.07 138428628.9 160477137.8 154952341.5 120566256.6 122515412.7 97055233.32 95775044.11 18611773.91 15698006.95 19461875.55 20191965.49 112078885.7 127387440.8 116689889.9 115669954.6
N(alpha)-gamma-L-glutamylhistamine 13109096.13 13800249.71 18739250.83 20999332.55 18564244.58 16259866.03 18048148.41 21877589.78 9920777.438 12233941.99 21504003.45 16395754.98 30810304.19 28018746.8 9729444.8 8563897.329 15446907.74 14838540.82 28384096.87 29899083.08 67951315.84 64339596.72 162421566.3 150304253.6 62403254.54 65171396.54 55909950.64 57693519 62170876.65 62956336.03 47630.35629 77409.46223 66227.70021 111070.1512 31389230.3 29995025.02 32164463.73 30709028.56
Indole-3-acetic acid 74362963.51 81003067.3 35239844.21 35308828.79 81619476.02 82931883.44 28582431.64 30889722.33 82997416.66 75994600.96 90672872.94 77158045.16 73406877.85 62159337.09 61219896.14 61102875.19 68945328.11 74001224.15 74990742.81 79416859.99 84199724.95 81919103.03 78133260.51 77108534.03 39199712.41 38153566.95 87907424.47 74110958.14 81134812.62 87116652.23 158716.5384 361845.6458 260260.9482 257007.3154 148568808.5 132938322.8 154481334.7 141674651.9
3,4-dehydrothiomorpholine-3-carboxylic acid 78467168.57 105690210.2 54503910.05 45457659.74 95178740.9 87474790.71 30950164.18 34770839.01 59850352.65 74109275.31 86638837.38 107411765.7 167966532.4 93410885.53 84811097.85 46643322.37 104836884.1 103075323.3 99371231.09 57105366.05 59114215.77 71078331.53 93025190.65 56832900.45 7976633.392 44211467.41 63541633.23 92565688.89 78198562.6 115790856.8 181699.0226 995397.816 145064.5538 135589.4457 23628661.44 30738450.34 45155207.71 21473856.86
n-Ribosylhistidine 47774720.15 53828767.42 27631501.34 31407624.57 36231415.79 36086429.07 19843823.51 24571363.02 36963708.6 28655143.61 48200511.75 37108889.02 70318264.29 83679633.22 37902805 39523012.46 85390611.34 75412590.68 58371154.66 44039741.57 130971383.9 140745700 53893365.8 73214490.31 38792358.8 38209004.78 78538292.59 82024778.65 37901339.02 46610207.17 1030705.277 852313.5922 809008.1328 1145207.419 48496205.07 66904333.43 58297558.62 49932546.87
D-Serine 105248987.7 100591429.1 109636750.2 107389318.6 92814289.79 89471078.66 129155568.9 129253149.2 104758757.7 82601458.56 79895874.27 81842365.15 101314593 95267039.44 83681837.19 89285257.42 95294710.2 98747740.68 91937135.28 93144730.59 123256185.5 124093901.9 154364238 131914444.3 137967358.6 138997524.8 113560031.1 114527342.4 89563848.81 85181336.51 12662837.55 10351982.87 12011417.21 3488737.975 104323412.3 116813632.7 107640074.8 107567458.7
Bis(methylbenzylidene)sorbitol 90225519.45 93156360.19 74293640.99 69800244.01 99835829.55 99019374.22 61200047.6 57302641.37 85390567.73 68317763.61 140857256.8 132849794 143110089.8 150730643.7 155551538.4 145776571.9 146389371.5 130504490.3 123439931.2 124653848.6 97327216.06 101612110.9 107791847.2 104767868.5 66652493.72 64285526.36 76291606.43 75443849.59 108547637.6 101308388.5 22542091.6 26429122.86 20754135.05 18979606 83559683.08 105421076.8 92823397.04 87828303.16
(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl (7Z,10Z,13Z,16Z)-7,10,13,16-docosatetraenoate 7122480.05 2719928.247 7613927.379 41488903.7 9777609.012 15660754.58 77572248.71 59966695.14 35659749.45 35610712.01 12327459.48 12177757.13 6720924.216 6998902.515 150176180.9 64394025.05 127447352.7 95118494.25 58775269.71 59567262.6 8646522.078 8242018.746 7244032.099 7079974.95 7369041.587 22367856.73 55771643.05 47272977.83 17315532.12 9637635.347 16215421.16 8506435.209 9456656.549 31421614.78 40873048.2 7335569.334 53337484.42 39742964.49
2-(Diethylamino)ethanol 28582332.75 28305544.51 5455470.725 5806730.668 27678587.87 26503706.07 3218185.579 1698525.08 25855294.25 20868652.51 20775216 19828155.24 26272060.6 26675834.94 17997091.47 16973725.11 23704021.35 17848871.07 31120633.3 31809138.72 17821619 17209224.24 19765555.71 16921916.91 58182245.23 59814845.4 114513090.1 156048335.7 39456330.19 34158820.8 39891.63399 41154.21152 45167.17471 53642.20129 72153202.42 137448776.9 87901891.37 84254337.49
cystine 62817034.75 62072382.01 47216438.43 46551476.31 51812342.53 51911773.49 17939527.74 18951488.22 30000205.81 24105440.16 59831490.8 57399256.84 143427198.6 143428715.2 41286813.5 39558742.87 117644922.9 118396889.2 81822258.88 77310307.8 44631422.66 48141274.88 57923735.78 54661629.22 58187691.16 57787256.96 62712471.12 52273070.01 46576598.19 42042938.85 75924.21324 62589.66564 109718.897 122406.289 57934901.66 60187509.87 58666938.1 58388818.49
Taurine 88402197.46 83999535.83 94952238.15 97393742.97 75957327.51 78932985.49 85391384.2 93378067.68 80156522.71 42860053.14 85371747.36 89096739.19 104260398.3 105431617.7 89822378.77 88549616.96 112825542.7 117539618.3 125056075.2 128755761.8 83034249.91 89549002.79 100049141.2 90496358.21 136796211.1 116534048.2 105606028.1 91489031.1 85586264.01 61143595.4 23598867.83 238511.8124 16680188.83 16426826.7 105495997.7 108912933.6 103830764.4 107105069.5
Coproporphyrin III 21990713.22 22232578.85 28187541.14 26713729.75 60691247.5 59479827.77 10802764.36 10912191.97 33465168.29 29678787.05 93964696.79 99262867.49 34024475.96 36087272.02 13097893.31 12977026.29 150749759 147538014.8 55113291.03 54490842.17 13162476.83 13782580.23 122969715.4 115920712.7 29535947.59 29164893.9 49243459.41 47948437.89 47405900.37 45673682.82 140965.8244 133901.9885 116900.8158 128143.3131 34971535.75 35122655.2 33317409.5 35655130.27
3-Hydroxyanthranilic acid 50069668.54 49511775.96 4577485.243 4708850.274 2352179.473 2120255.646 684524.2711 531748.769 807138.5269 779075.185 107470792.4 111300301.4 60111643.19 59954293.27 1419736.693 1343236.637 83692363.94 86296680.1 62568626.67 59275128.46 3245184.389 3330661.049 2208285.46 2390343.317 4658032.781 5044667.414 137299009 132581117.4 2184202.703 2254288.749 462383.4051 585491.361 448595.4732 453453.4761 35167551.3 34073576.02 36090865.79 34520349.61
(3aS,4R,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazole-4-carboxylic acid 740362.6491 547561.4032 20478359.18 21362932.26 61031880.06 62137027.43 21966309.45 22076724.73 64196339.93 58637937.13 83108179.13 83213337.58 83181728.26 82155180.49 103761511.7 107467456.5 75473758.58 78844087.35 67195199.78 67858201.7 136710578.3 138006674.6 121482050.3 116226922.2 44931639.93 46003609.99 98878718.36 96148658.32 93585380.99 87662726.47 61418.17311 46643.20627 45812.02867 45241.03054 50829650.97 49938867.64 48847534.79 51011486.18
Leucylproline 92680573.13 88624629.69 33201588.99 16673371.12 53481032.78 53435731.03 16004005.99 14769063.54 40073664.89 50498324.71 23701548.19 23066462.38 51349651.68 36520154.66 17253467.56 19786236.4 35842440.99 40451987.57 27266719.52 31080288.19 121566826.1 111588467.4 28574238.78 17916190.56 17288046.96 26069819.85 31600253.81 32084066.4 23520164.87 22901597.85 111050.0729 92887.64529 85195.28423 130011.1304 24481562.52 37839225.61 34565560.41 24761895.74
4-[(3-Acetamidopropyl)amino]butanoic acid 111361902.5 17594085.54 22079081.92 20160198.73 43132827.39 15078636.69 21454506.97 21493665.43 49199787.89 18830919.87 18579380.1 17487389.85 17155680.82 18000832.83 9496296.736 36558232.68 8267050.283 11807506.14 11958510.09 13237657.07 30293674.27 31421950.89 26457255.52 27424347.02 12334635.91 12193063.19 37616318.33 23579610.12 15872765.18 15848797.45 116266.8299 90838.15601 160047.0298 165382.2005 7664233.452 10318615.6 8666486.638 7949022.761
5-Butyloxazole 54952422.47 55775656.02 1956658.705 10799347.5 16675054.3 3606125.661 18370237.89 16848370.49 27030207.04 23206033.13 11597670.16 11507945.58 24443420.61 25113523.97 22228678.51 20151410.34 45338134.94 44807283.41 9471205.579 9055133.593 9495687.076 7896397.06 3676644.909 8871245.809 54810061.72 52786797.79 117990832.9 131264994.9 80694330.99 98449535.21 232678.2064 706021.9057 756101.5129 1782117.1 23739778.7 27664455.16 37255891.61 18495152.32
PEG-4 55745445.01 57867000.42 37658785.75 42967390.1 43782258.01 47986395.75 27493529.86 34071175.05 44116623.87 43770286.89 57034030.44 57541296.53 45195406.75 48271790.37 51007198.35 60263987.25 33238799.43 37095931.89 45333807.64 46754016.4 96272600.54 103367855.4 120193661 122274184.5 47591252.5 52375466.98 112298100.1 121895140.1 52380751.95 54904029.89 26086244.51 30718218.82 30193130.95 30942512.99 47184855.01 46387314.05 46162740.4 47257321.72
1872050 45397491.55 46454705.42 83697764.85 91091888.63 92002096.15 90469816.63 116502469.8 118722695 26725988.68 21825623.15 21204538.4 20902279.69 16436142.34 17756009.49 13478959.01 12983210.68 36476240.76 33266231.88 25080069.49 24705947.09 107968353.2 107866614.5 43404064.63 44043529.01 30215543.02 32484056 29683568.13 29741053.39 107211006.1 109219118.3 12509681.07 13323418.48 13637396.03 14170575.05 31336736.46 33133309.86 29362544.77 32551259.34
Tris(hydroxymethyl)aminomethane 5736345.45 4195281.151 3641644.317 4102806.272 3877269.489 3875682.231 4536078.797 4147491.991 3966393.807 4058626.645 3959285.134 3815894.591 2758727.494 2682731.065 3350967.91 3356603.12 3002100.141 3115574.932 3711571.688 3758113.917 3618679.373 2994479.565 2648917.144 2526486.306 3596175.585 3355811.192 78310697.19 114659032.1 3754021.67 3807903.783 12524110.71 22427545.72 24108656.82 36135162.6 7487859.647 7400163.398 3643474.481 8806999.144
N-Acetyl-L-cysteine 65205552.85 88383525.4 15381272.19 18820655.9 6885139.615 6147862.422 4799208.302 6356930.002 75087152.58 9761333.404 69376619.59 9063532.43 14781063.6 80133903.94 14864412.58 56085646.57 125280289.1 125151683.3 5541197.935 71489964.36 49698652.48 60268990.95 3090102.867 50738991.29 9392047.035 8925556.977 65961028.72 9987306.93 89439249.97 21233156.42 138584.6151 144131.2811 290714.3115 324041.5962 11413971.17 13063029.68 12323108.73 11518210.64
L-(+)-Arginine 74947879.83 75386625.55 89660233.3 48658595.62 49012787.95 47369061 70895824.86 43168405.43 42911867 29705789.54 28023672.8 39705894.37 75740163.55 109619298.9 48099671.28 81412821.19 42255857.26 58189777.96 39706540.24 75843258.07 88282094.73 73529799.03 80477666.18 84832225.39 71913987.85 63820573.72 74929596.5 50563176.48 50273429.5 71028841.25 1553892.086 2859479.234 2764364.185 656334.7224 58892146.31 52793145.87 77572185.06 51553724.33
2-Phenylindole 82485449.81 2705816.682 27933064.24 25322032.78 81074528.97 4216047.559 2348900.098 2738804.122 103224979.4 3118921.918 6168797.996 6772472.059 7449961.37 7933889.442 9173401.661 5971144.471 19266809.43 11124476.19 3677975.43 95250617.81 93987997.67 2388021.124 2644493.447 2220108.718 4431881.125 4402617.796 8513930.695 7400294.894 3214817.324 100277038.5 2809996.871 2717109.331 3018698.668 2970109.252 4936855.396 4838809.421 5408624.576 4936855.396
3-Methylhistidine 90384240.74 89564429.3 46048106.63 45528960.62 56841385.46 58594191.61 32119684.3 34184746.33 32214174.49 24662072.29 52581603.06 56119539.22 81396722.62 84685124.94 63989659.06 59054003.82 94605443.39 84059932.55 70738337.84 73137362.89 102072121 105922687.1 6427879.724 67678149.94 79762953.74 74033706.84 71007841.53 63817535.28 60348434.6 54075131.78 165037.8568 364989.3605 69243.33619 402228.2647 66974116.88 69354508.69 66240030.91 67965124.53
6,6-dimethyl-4-piperidino-5,6-dihydro-2H-thiine-2-thione 75489761.81 71918803.23 35754182.8 34183291.76 55837976.08 55911609.13 22787005.3 24564167.51 53731402.25 47476633.84 52514666.53 53441368.94 88656584.78 91289961.85 33388451.1 34024406.84 57029435.33 58023242.97 50771187.91 51252922.59 100508326.6 99664745.42 78216638.33 75877922.79 31838193.42 31581060.67 58716661.88 60235037.97 76885043.56 68774514.13 73549.14635 69838.00794 73637.94599 84418.1362 43948039.97 45569710.89 43924137.3 44456019.73
L-Hydroxyproline 37606572.7 32905722.87 29567350.06 35174589.75 48362041.05 70427863.59 22112467.09 25888111.06 23087420.99 27986628.65 68790408.69 46907990.07 63698308.15 68668406.64 6214167.506 13434358.16 44143423.9 33800139.39 48143394.77 40076289.01 102957410.9 84702931.61 106136887.9 101772364.1 43753003.5 44762927.12 102385188.2 75644947.62 45400958.24 48641174.35 583129.5153 3977693.248 487768.8344 3478622.754 46089920.54 44488453.27 54440653.69 43263350.81
Homo-L-arginine 73757969.47 72250840.73 49707692.93 54073870.12 71851383.36 73709769.81 29514260.97 30024507.42 36347929.52 36680244.21 36491658.25 36545351.23 61353715.33 61630800.34 23767002.82 25108182.92 78989784.53 71055651.66 49779949.47 50995227.46 59195160.6 62103035.42 100493252.7 102811628.9 43964857.5 45234327.47 55636930.64 51321917.32 44450480.7 40691115.6 1214417.262 1080463.998 987549.9296 1462922.117 39676700.38 42447149.54 41942128.06 39915344.56
Leu-pro 45357833.15 44540942.4 22140246.88 21590991.84 34048482.21 33299676.22 27951962.34 27245289.12 40758449.68 32445744.31 32554386.16 36723958.46 23964645.76 35678650.83 30066302.54 30098221.24 25600865.45 25946596.44 33476226 29451378.07 95558777.24 64195187.97 69825913.78 70579981.79 32123734.96 32308490.34 50090998.64 30868823.12 42942081.63 43823522.36 50117.47497 50145.26419 57435.7635 59495.1871 30156425.78 29258302.64 30682516.88 29698487.67
Adenosine 3'5'-cyclic monophosphate 32686580 33141686.25 36558614.59 35663504.94 48554558.99 49293626.18 33121078.78 34039799.05 57024134.8 50226796.22 86292237.44 80985363.07 97307818.94 98312998.94 96574859.5 98954171.15 73971401.53 73277283.14 59473269.18 59629406.19 77345945.76 78940596.48 67039536.81 68523358.97 44080324.66 39321349.05 71052746.18 74470191.02 63028036.83 57904835.47 59989.19575 62254.56191 69211.25171 72411.20927 51773155.05 52470230.47 50169064.36 52535258.28
Succinic anhydride 70858507.89 72889871.61 64145344 65905718.05 81297195.4 73818044.59 59300044.53 24849566.58 69014694.64 71782640.78 79681888.22 86859837.98 74857246.1 57450329.45 68534207.45 66218717.98 69071771.93 83190760.85 76624145.15 80752272.63 82076442.08 82364654.27 99484803.22 97585961.33 60881825.77 60310037.04 87711168.47 64618579.86 84324423.91 67711800.67 164393.1871 444554.2182 504255.5068 4956113.175 73981838.53 72838670.96 88936591.62 68796053.19
Ketamine 579821.5529 743324.0962 4176316.44 4030953.553 99011024.93 97145258.63 1810164.921 2214919.449 42748295.99 35147086.28 13138247.72 12796741.75 8464134.094 8442303.036 10523566.03 10020847.82 158624.9228 244574.0915 17456165.83 18352538.41 593898.8771 569007.1053 633356.7763 688625.5755 618554.113 598410.4634 742199.7434 820517.7108 267403.7954 391841.9405 26655.3419 26219.74656 29200.60018 31451.86119 13100052.58 12379175.26 12438927 13117007.95
2-Methylthiazolidine 94376419.24 68117158.62 24994122.91 25251407.93 71117188.03 72116463.67 25454661.23 25232245.66 54560457.86 48014900.49 37602218.4 37118893.72 61588680.12 60989936.26 19865689.21 27463658.78 24427096.64 37175997.67 37533862.91 38819478.94 83080205.05 80198902.7 35831839.67 36552656.93 34873748.27 35827120.57 62370917.06 59574604.51 40446078.84 42814047.83 83449.16395 73316.10715 83686.76586 86213.27059 37047594.75 36736058.51 35399695.96 37469411.95
Timonacic 26937150.91 50648565.63 21307787.94 25431955.63 67749336.52 17684374.27 14813379.25 13382576.98 26039355.19 7118508.921 22604752.41 86277395.96 49837388.24 95922309.72 15607976.58 40102959.05 14043454.46 42431287.08 23617543.44 27776333.58 79560617.64 65962317.18 87469197.8 70654192.41 18766481.81 12534314.62 77012679.13 66526217.13 74129893.43 52633283.8 92770.64801 85702.47445 500548.4386 336622.9036 54878591.54 16444543.92 58751001.44 41189891.63
Phloretin 61759.79327 74041.93656 5314642.204 6058485.52 17401920.49 16409207.82 17200964.06 16433638.41 21685860.13 17096228.83 32360332.06 32480339.22 31917925.96 32579775.21 98882020.76 94366493.66 72821546.21 68808552.02 35810540.45 35039106.49 4301290.835 4249868.235 5279948.04 4532520.603 16490180.82 17031833.1 9209166.335 8555706.542 9435801.512 8428661.792 21627.73988 21411.61455 22754.95698 24363.82709 18444985.15 21076822.4 20919549.37 18439709.84
(5S)-5-(D-Galactopyranosyloxy)-L-lysine 32627175.24 31083410.13 35865240.46 34378630.62 60653241.16 59506399.45 23643677.61 24001380.86 36351848.9 32628909.51 39799196.43 39476787.78 65463228.63 62256678.93 35796276.52 34712797.28 72545533.57 64521549.17 68140888.7 68506951.79 75173175.26 76254774.14 84563368.66 84079094.35 86352119.58 82861713.79 94564878.56 85254175.28 64885474.56 66916624.8 127451.3071 41802.21445 77205.84532 130286.199 52402885.9 50426775.82 54308718.73 51122530.4
Clavamycin E 33775393.82 40779534.58 32872066.88 42176001.25 48850260.19 51266078.16 13683639.91 16368525.44 37537402.52 40863924.62 40235488.53 36477866.29 50936068.74 60869716.81 29627052.1 38485376.62 60495357.39 60639970.33 54354055.63 80560178.19 67480445.9 60730804.56 81841144.23 65607628.07 41186485.04 41101712.26 57500563.3 70146824.18 53782906.99 56311176.37 27898.32095 36215.69001 42605.08036 46409.11887 40008220.22 33001795.67 42117892.81 37255331.9
pentahomomethionine 11683965.25 12199983.44 21059125.4 20444348.62 13159612.09 13525553.12 20132170.66 20524126.25 12498291.37 11144881.72 25089400.46 25224902.48 21905672.07 22067645.17 24414870.1 23950856.7 73143599.8 76202179.29 11606185.25 12141629.23 33272022.29 33223754.78 88945379.54 86450858.79 15431530.14 15243169.35 37025734.51 34669061.25 48564966.12 46060747.32 34158.17672 29103.77296 51900.52691 33741.10144 19631578.77 19083942.07 18310661.16 19901565.34
Prostaglandin E2 73982372.54 74763728.16 29134174.38 28768378.32 27002964.09 26592590.37 32279619.9 31066636.95 103176750.2 85273746.21 30663028.14 30630637.62 21490447.81 20665982.67 13637907.03 14810620.2 21496863.85 21984520.42 16928413.96 18514707.72 63253191.68 63775548.9 22594615 23210268.38 17984431.67 17638151.25 53813824.52 54575124.33 49133331.97 47163028.34 178032.6214 62333.95772 235489.1315 264024.1018 28583058.03 30139738.69 28736191.43 28981037.6
Succinyladenosine 74046862.99 74180124.33 28162420.1 29991044.02 49970412.87 51356221.92 18700635.1 20479775.1 57244393.4 46581650 43168156.64 45199573.55 42616914.42 44155164.99 38547436.75 39033901.54 52161351.4 51649183.59 28658768.93 29956051.03 85110353.83 87350767.59 70754044.96 67288847.12 30097384.94 31024990.7 57975237.55 57826172.78 41895402.71 40225462.99 171270.4371 197314.4962 254138.5109 317140.9556 36267060.94 37574829.32 35354820.99 36976716.03
N6-Me-Adenosine 31796373.06 41721439.41 15003310.67 17596199.01 21197811.02 23752190.56 22442091.06 23411288.66 36304931.31 38737946.27 19316531.88 23949025.48 20367297.45 24487328.31 18998997.59 22368948.24 25634118.85 29862231.31 14079045.42 16331346.83 87026948.45 75560879.17 56195553.21 59953256.16 21478787.51 23229551.91 31322269.56 29945915.28 34744699.71 35006433.99 62431.92334 69000.48724 76262.44629 76973.10179 22971879.5 21922982.75 20096862.7 23596830.64
(2S)-4-Acetamido-2-aminobutanoic acid 8329432.867 8698126.195 16195457.19 18105401.91 13637014.81 11676683.73 23551776.57 6590313.858 23312765.12 32030734.68 14065650.79 9320441.471 58159874.77 54947980.78 30163806.46 27950171.37 64582170.24 89085951.4 63327859.6 52543598.48 34950833.04 36249741.79 34995957 43402217.51 50771551.21 29584054.14 19107888.4 23209666.31 27430488.49 74020461.04 1483579.211 1515660.607 765684.1067 2560279.403 68651592.11 83775645.6 83705579 65186205.87
3-[3,4-Dihydroxy-2-(hydroxymethyl)-1-pyrrolidinyl]propanamide 48473453.1 40741126.92 25915502.11 25267635.3 46795721.64 47409215.38 19609808.02 15233000.45 25428244.95 28897228.89 29821664.08 25079476.9 57945021.87 51346500.99 31284111.22 27748831.17 70539414.94 70614510.82 45563230.98 46415273.49 54102454.85 80274397.57 73137040.99 82896465.08 48354503.81 48613692.66 53949047.71 59298811.59 53799576.99 54243764.61 533106.004 452290.2196 594210.0331 464838.7877 43611087.72 40967829.2 42754066.5 43115176.88
DL-Alanine 13963015.83 14879474.51 5038054.11 10722785.97 9823868.263 7576248.864 3117999.92 5353373.715 4679968.139 1782703.745 17741024.24 6039886.03 11513269.31 9532473.803 3796824.302 4866594.354 3547677.366 6499625.681 8404619.356 7000991.712 14744300.76 9205615.416 14676114.16 9801442.836 6031384.787 6236672.021 36803013.79 50812905.35 4079828.485 4590086.322 22484523.91 19381398.53 12464591.62 10596487.61 11488890.58 11488890.58 2860505.323 1511967.919
4-hydroperoxy 2-Nonenal 7103595.563 8710561.149 26633685.33 27437039.12 17208406.62 15159677.83 14240918.38 11323339.18 4927131.67 4699337.915 5937243.822 6333275.681 4756136.587 2976468.897 4003139.663 4722627.456 8301056.97 8008072.501 7353256.545 7393917 72628178.71 70396605.25 80033027.88 77216252.69 24819922.08 23020261.38 44128806.28 41050003.57 20549811.74 19892195.24 3320327.671 2098080.895 3573638.089 1955562.881 16193404.57 12554103.49 13020710.21 16186659.64
Homocitrulline 53816748.4 65873836.19 24618922.93 24654473.88 52598737.99 37084914.5 44755677.24 42440790.79 50136408.36 51145866.65 35435677.79 26810930.93 37606914.11 39366325.44 44333653.8 48396024.13 46210468.99 45001354.78 43486482.76 26457206.68 56208896.09 73352216.14 42872534.52 40332654.62 39702290.34 44760444.12 33696125.38 42313097.95 63551543 65047344.61 488643.7574 583784.5391 534414.6459 671636.0591 40400005.14 52825413.98 55050720.38 37500932.09
6-Oxo-pipecolinic acid 42923086.51 12517679.26 31004826.42 23997403.57 50848055.09 16958907.38 12477501.61 5544196.295 16897398.65 37160089.77 42365578.65 24797672.05 42072380.42 68408003.42 9071484.13 16367456.68 57487869.4 68051574.28 25075276.47 34757339.83 44757268.12 31382736.81 47437544.63 91374780.61 42427657.4 31699322.48 81020594.25 58596036.54 42256832.6 26260050.65 3844434.258 561971.1342 1378776.115 1832145.117 47088321.83 26542229.43 26508598.17 42060451.44
tert-Butyl N-[1-(aminocarbonyl)-3-methylbutyl]carbamate 5715211.179 6270439.949 1733405.806 1630724.349 4278051.426 4343018.415 1980889.7 2023974.008 2982813.77 2559255.225 5540065.269 5519491.174 5844518.94 5846086.725 4522295.161 4248739.621 7548125.82 7492492.327 4456910.901 4601444.232 75422288.34 77320625.57 6247791.588 6169055.787 8999539.599 9253499.698 10083540.55 10743404.1 4849868.984 4714945.647 35696.39723 36923.03772 51156.10683 41103.40978 6390506.761 6369805.867 6082675.743 6490302.461
N-acetyl-LL-2,6-diaminopimelic acid 25708683.07 19636186.76 19430244.36 23772083.75 24932185.33 25388644.15 10069719.94 9150898.177 14807706.66 13317818.75 16599654.84 17834056.2 30702886.69 40776491.18 14795942.62 14736810.15 50637267.33 43982501.48 20085190.57 25755599.7 58804286.19 63133178.9 74760823.24 57152030.66 31687662.92 42387396.22 51201730.49 51763204.27 42583192.74 44851442.13 289408.0282 317831.7412 284703.8055 347937.5171 28259691.41 27954246.12 30420398.83 27314882.7
Pholcodine 18257595.77 34539790.56 26806624.82 31864502.64 42029610.86 44108560.82 14107941.84 14862816.44 19340080.8 17629041.82 32168597.87 34707094.3 62744636.1 58051513.43 35027785.95 31026335.85 43460001.43 48637061.95 41354955.66 41676392.52 60062357.48 49744377.91 75056506.88 72040557.09 29344444.96 30549239.55 40398580.75 42201289.51 45302160.55 41474421.82 93869.33989 104600.6494 117828.6542 645936.6944 32445623.54 31669309.99 34273859.73 31530862.04
Carboprost Methyl 308306.1595 839690.7761 1507367.749 1236818.269 477506.8088 502141.4704 254175.8541 301080.1498 308731.9198 399581.8744 328658.4104 405359.671 377988.2388 624101.6434 844649.9291 842234.9765 774322.3158 784283.2594 30542450.67 28438731.28 2473824.323 2280702.606 80585390.74 77531638.67 407876.9963 359659.4114 312301.0887 287510.5994 717863.8682 800394.7276 286168.9868 201216.4046 199851.7035 228037.0111 6132816.499 8759665.517 6649152.715 6935509.683
Thiorphan 4541967.321 4610880.692 20453306.22 20505874.21 63811673.59 67694878.98 15714833.8 16486586.87 75885794.15 69002937.57 20693459.32 20695469.78 73365086.14 72291573.14 8590628.871 8530679.68 47641948.57 48070234.05 23708653.03 25802917.13 133887.9244 195098.3997 126998.4095 71005.65429 397966.2632 383758.3496 233846.9372 280319.086 60376.8592 179482.8108 22354.75942 25267.92325 29523.44573 26846.84649 19457896.69 19512362.17 19733311.29 19383112.63
(3Z,6E)-N-Hydroxy-2,4,4,7-tetramethyl-6,8-nonadien-3-imine 46205261.49 46370958.14 59945102.62 58038392.82 47234293.39 47030659.09 76344754.09 74898066.06 5823577.915 5081970.846 26744198.39 27668912 22241503.19 22041378.11 6284135.032 6444152.866 23010680.97 23577213.66 18862066.38 18478445.02 37322801.72 37745993.17 3145328.927 2708045.283 4842540.876 4933085.235 2001064.68 1959525.174 36161899.84 33919033.03 83500.59912 162063.9077 179440.9249 102837.1148 15373761.62 16805719.21 15220007.71 15865083.66
asp-leu 38738903.27 35221648.28 7563250.216 5941509.11 38807288 35255897.23 7550270.012 6983645.728 29657474.92 20349663.72 25659775.4 20825081.78 37685855.74 39937080.66 24803125.48 23181181.86 45926677.4 19416469.7 22124692.96 24371192.17 58381383.66 66203565.83 52218149.17 42944118.3 8435988.511 12317637.59 47675929.78 50003067.87 29191480.15 39305623.83 262295.7559 247918.6189 248221.5326 319506.2705 22176740.64 23368982.98 27589922.73 20295513.31
3-Methoxy-4-hydroxyphenylglycol glucuronide 1205100.607 1393015.332 72152120.77 69702567.11 12937601.86 13302730.75 804167.5418 613629.0294 702011.8663 613094.187 27778494.18 27814153.4 48056944.49 43816890.89 31843936.42 31364184.94 45168943.54 45468912.26 6152886.89 6284016.135 507041.5153 635081.0691 526028.1628 713079.4713 10732762.06 11170210.3 51353712.63 46578750.31 531692.426 680169.5285 22062.16583 21809.1834 23112.69003 24372.84523 18318346.32 18554680.14 19041734.57 18143784.72
Acetylhistamine 17145131.02 15437145.08 10936891.11 13960210.94 18247231.76 17925489 10749251.12 9136776.171 12116440.37 10819226.81 16811366.25 16814150.26 27801443.76 26461557.31 11968767.33 12515029.26 31801724.29 80369394.55 21314629.44 25408818.8 55490992.63 61380677.18 48836085.15 48955742.78 24069951.91 22616114.55 36187405.11 34718597.25 32376395.37 37255726.3 291180.4107 148688.5125 100382.0591 311971.5476 19795960.72 23476296.8 22057828.31 19939111.3
4129939 35317680.68 37896973.58 24332873 27092892.97 36787550.74 29928897.17 23329418.38 25465735.62 20672041.05 4575385.953 62341143.08 55930461.41 19221110.42 17936325.06 49547447.89 48659597.77 56343973.18 43198220.67 35186266.1 30126294.5 24027522.39 21459800.05 13700126.39 6678688.275 24489105.46 25289526.04 20161139.22 16956940.35 36804711.49 18003977.06 30477593.62 1058683.498 1179736.251 5745589.005 23903838.81 15009638.32 21330447.46 22415979.98
N-(Carboxymethyl)norleucine 12333679.01 38146475.85 16305115.9 17938602.82 31428610.47 32033112.37 16932415.73 17222233.82 9660249.803 27255290.94 29770832.23 29419876.33 42372149.19 37064803.06 19438427.98 20904366.12 33403870.73 33512879.06 12524597.74 25952108.71 56124925.62 66033303.45 53377776.25 55552801.76 31984721.11 34464544.23 33232035.57 37132970.16 43206988.81 38975731.19 168420.7921 185731.1178 329489.7217 250827.4382 24821063.44 22757409.04 24130579.05 24455588.81
Leu-Val 35853269.9 37609443.03 15616301.29 15447389.49 30879930.32 31480640.32 23373421.24 23019944.13 30929800.32 26906359.36 65373697.69 66186507.14 44400093.75 43981853.17 41475485.84 43579237.97 56222305.93 55696505.52 45735459.24 45061170.1 36042132.82 36146552.39 28006692.47 27512054.37 21683985.59 21954225.91 37294939.66 36292162.33 34529964.16 33879320.08 126700.1459 100318.4922 97474.32307 60063.88969 31859994.03 28079975.99 28969307.19 31689292.42
N-(2-Amino-3-methylbutanoyl)glutamine 35586955.88 32032125.17 18596421.39 20944221.92 38492224.28 40084977.57 13290059.16 9768028.938 20542951.75 21748963.06 21527908.33 20410842.01 52113461.23 47895337.03 26063261.32 23257668.6 62013536.13 61477698.72 36471203.53 37772138.71 39542856.27 38972642.22 63753200.88 68627406.16 36636846.04 38625941.62 47928516.74 49866150.07 45086197.06 47513687.04 129899.4617 121590.4723 155863.4225 128975.5622 34474515.19 31204360.9 33058973.97 33908978.39
N-Methylhistamine 16688839.19 17045748.85 5867189.571 6480816.598 13159866.96 14571441.9 26063177.83 25963543.8 17165014.71 15692243.39 9915423.223 9605190.15 11723061.11 11335318.25 6180658.389 5865093.974 14304756.47 10910395.59 8190915.888 8392959.821 77232681.62 69193962.99 47410603.42 54218677.67 26132450.9 28762993.54 20067992.23 19860113.16 22345588.96 20441727.84 5915067.758 4735240.336 3664080.903 3939716.183 10153692.96 13646411.62 11506607.61 11144099.49
Methyl alpha-aspartylphenylalaninate 38049386.81 39598704.92 19705415.43 20253187.21 32872745.14 31134084.36 14522012.89 15082168.2 23863858.39 21006174.32 25216853.74 25050413.77 40693725.36 39483870.24 27855344.53 28071686.09 38957841.01 34325120.41 22662191.31 20616047.18 66357955.14 64400539.81 56072559.72 54023673.48 24297364.41 24279020.83 51570018.28 48995989.33 39458314.16 39250077.6 144091.0463 138146.8911 129495.249 157093.1457 25984832.76 28743628.39 28861222.92 25892915.39
2-Naphthol 25758676.29 26871599.64 7412721.628 7958298.332 31023248.09 31490919.93 7935941.95 7434870.117 29925933.13 26096329.53 29112867.12 28092806.22 25215543.07 23876119.81 20005486.17 3743308.699 27050833.59 26181137.89 28136900.33 26222667.2 27856384.2 28635317.08 28885166.55 28636902.18 9803130.419 10040475.16 34613692.24 32590754.69 32738561.64 31730137.77 146410.7058 121977.9125 41709.9478 158847.7091 58736427.95 69603563.68 64097592.63 60844533.98
5-(6-hydroxy-6-methyloctyl)-2,5-dihydrofuran-2-one 16163145.97 49094470.82 359630.5039 49564699.72 1808882.967 50396323.99 52996565.08 37649613.48 19095814.13 2194026.246 284483.1897 18008419.44 66532926.06 37899142.98 49846696.58 15153061.71 17952739.4 26400589.8 20944722.24 21849502.86 57175863.61 77874884.15 39261906.52 7692329.424 37160579.98 1898441.892 34046275.05 1736827.733 296069.3037 54882215.01 316627.2153 267275.3032 244268.3126 235709.6907 7841828.882 419879.409 237546.2252 7841828.882
Urocanic acid 27378237.43 27729953.81 25647920.49 24542958.71 28078286.06 29452771.7 22276797.31 27562696.5 27197516.71 19367117.35 17719932.5 20503760.22 59845255.56 68821107.98 42802516.99 43293634.8 31955547.57 18122809.21 20886638.24 28788172.64 62135116.22 64058618.47 37737417.94 29468961.5 29119704.71 29544843.01 25976491.76 26504834.95 41472466.19 42127919.01 493784.3282 533707.2304 508919.9561 570936.4018 25836914.71 26419950.55 30538031.78 24698051.95
Corticosterone 63307433.54 60993830.05 4352555.72 4387381.592 51923316.64 52567995.91 7865591.201 7664991.754 58150948.66 50411912.6 31053822.49 31780369 29866916.94 29861545.6 46759945.03 43780532.06 54712233.65 52691060.14 10503338.39 9934189.88 13871534.28 13313939.76 19208816.34 18925108.31 18987521.73 18580556.81 21611107.62 21443235.58 15063996.24 14424406.43 40327.59406 33747.27225 50430.54657 39202.36336 26167868.77 26108935.02 24892505.4 26603855.19
2-(tert-butyl)-1,3-thiazolane-4-carboxylic acid 11728413.78 10651289.54 5929668.123 6339801.304 10039634.4 9106661.01 4662689.424 5015207.866 9906365.532 7215220.703 46248032.02 44598427.95 69223203.27 67042649.72 36637427.1 35774678.74 51290421.67 56734495.1 37638225.09 36508797.22 13074103.09 12264145.67 13728978 13531990.84 5958987.949 5359294.658 9216886.467 9291707.859 9975309.161 9797476.85 28639.88497 80275.70341 54590.84288 193849.2212 18343425.28 18366579.13 18525691.27 18301145.24
5-Methylcytosine 36089170.95 24436406.4 24726854 21825188.98 33898543.95 36998023.96 18909517.38 19790841.71 29883747.88 30092088.48 28006563.56 31127594.5 35648435.77 31672857.83 30978078.33 32262573.83 39403402.75 38255399.16 28866769.15 31279615.84 56332301.61 52812444.19 66561625.24 61583460.82 29186568.19 23553600.47 47315810.34 26798518.57 41074009.51 34819065.8 1064692.031 1030015.362 1050868.346 1040664.764 27071632.22 25982306.15 28571684.3 26250569.51
QV1MVO1R 9038899.683 8469714.16 8612233.17 8249006.282 8420945.894 9338104.024 18439769.1 17544624.37 62502156.3 55342767.53 8304348.242 8894080.307 39549259.82 39122886.64 15480531.26 15615292.6 9237066.343 10131780.36 16079993.69 17347749.1 64762669.86 65456390.19 39532294.69 38949455.01 28966779.08 28021836.23 19453708.36 20650866.65 34997289.83 35504354.68 74580.19637 81048.98257 71561.19841 63824.31678 19062555.9 20743409.17 18933835.18 19636432.24
Leucylasparagine 9057811.558 7986059.392 1655228.255 2716685.683 7892844.15 8868004.899 1476120.975 2758908.642 6866882.587 1428978.158 4036480.871 5704903.468 8145253.507 8966659.986 5280869.536 6493093.321 15113307.83 11092792.94 8184703.854 7904860.983 60681354.49 50237764.89 9953815.656 8201042.154 9795270.978 9490921.444 17479291.12 13628753.4 8673932.026 8743798.89 37467.347 46313.69074 51468.42987 52089.67675 8670162.235 7339608.24 8425312.709 8385589.239
LQ1825000 53880292.73 53243192.62 52856434.38 53777351.56 65080505.79 64302323.44 33435231.56 33793795.46 66747762.8 58454657.12 65241818.99 65800342.35 52809329.8 51811381.9 49243558.75 48361491.77 52196852.6 51742087.4 55947546.52 56614511.35 55410114.74 59931986.79 54286296.69 50828875.38 65256758.1 64602484.98 67003604.37 67841905.22 62063794.41 59722469.97 143321.8377 209212.7969 272435.2508 264010.9017 48905096.13 50363871.94 48501918.78 49499790.22
Palmitic Acid 39082183.06 41743592.98 53716859.08 49166557.78 40763351.71 40396256.89 35173104.8 42092874.65 29200565.74 32688123.05 32560175.56 37908838.66 37794538.2 38367642.57 41259746.82 40824572.41 39355960.52 35540765.93 33474689.59 34630963.66 48684080.34 61960571.95 41152441.72 39457605.82 38151716.05 40590444.07 30352179.93 28439498.07 53008608.97 55817234.22 30115149.5 27483261.55 21428219.48 26176832.28 19047143.07 38997572.77 35588234.63 38954229.19
Cefuroxime pivoxetil 54858947.78 46752448.74 29059382.65 22242442.26 56813754.66 43521814.06 26137221.17 24473139.9 55219349.3 52237799.17 23590204.93 19165142.8 41128259.95 33998757.83 50839297.77 37160174.13 56593358.94 74992056.63 34603310.32 38033363.31 37303928.02 37436467.87 26147278.21 34373644.14 14597919.34 15529667.21 30513743.83 28329372.62 22031283.49 20216639.38 27667.95855 32689.65003 41128.64621 50058.55 34338258.8 30816340.45 32373859.66 34475325.45
(2Z,12Z)-2,12-Tetradecadiene-4,6,8,10-tetrayne 54331231.01 57774711.19 40625554.05 40287428.7 58430518.18 58168888.13 35700243.79 35075610.07 49695981.52 43610045.24 65120198.12 59365725.68 62692938.37 64574654.39 64986750.11 64331534.02 60223707.28 58076005.72 59382220.65 58780195.34 58025814.64 56606945.71 60210515.02 58756180.53 34323506.76 34194717.89 50408743.77 47731932.82 61016256.57 57491319.57 82194.53911 64218.02586 57266.73652 56070.38684 40156368.08 47455063.35 43563938.9 41576610.46
L-Cysteinylglycine disulfide 16378657.55 15921208.4 23599294.12 19565785.53 16130772.66 16264278.23 21446765.07 15545278.72 17314620.88 14010663.32 28720087.58 41281140.68 12366194.69 24928565.95 60651673.24 33595035.6 70586031.04 58708268.53 51672485.36 38944464.81 18089297.1 8941034.361 24106134.05 16892654.42 42634296.84 33899571.73 4995126.781 15777377.6 19503193.73 25175769.97 188567.9616 181806.0707 171238.9321 198661.4173 29109863.75 37029484.67 33372790.76 29949304.15
Adenosine diphosphate (ADP) 21254000.9 24041804.19 48715576.07 63487928.91 35085161.73 15820693.03 41930397.23 21971407.52 16456520.83 41997636.48 34299448.38 31911909.79 30235173.04 30998793.08 45632641.06 37679346.74 26587163.76 24762372.62 16072605.42 36742699.21 29876612.42 28100718.62 10995209.67 8396438.932 58890469.21 63894188.09 33616736.38 33101541.89 49902584.58 41292248.41 216985.5168 507309.0766 419956.2603 123649.1026 39445598.01 32083640.61 33608143.32 39264961.44
ACETYL PROLINE 22863713.1 10282766.4 1403418.584 1174781.418 1335758.968 1254222.383 472991.5584 1755178.126 917837.6888 1102874.067 5907824.655 6004923.739 12990028.37 10935964.78 1829046.649 936945.9891 18757835.54 18608047.96 6674487.526 6959657.571 2960520.306 3867728.685 6435057.015 5382154.837 3392331.382 3284300.277 53967131.38 64116855.47 2779344.404 2358418.493 1776441.257 552217.921 1691675.122 1581314.798 9999793.707 10167323.16 10370622.07 9951355.67
L-gamma-Glutamyl-L-leucine 5705997.832 5501985.873 1825999.284 1532951.214 4650198.686 5893906.927 1491598.975 1389435.732 5959740.475 4048378.874 4667989.75 4810599.845 6330781.432 7676500.274 5841417.732 5120490.176 8163308.596 9556155.353 5924115.34 6277733.683 56037522.54 55476228.75 6514425.665 6229026.061 7114252.779 7306400.442 10188007.79 10359383.18 5857726.932 5205259.765 41837.05895 47872.22719 55103.53231 61125.62632 5647973.899 5912435.862 6617488.383 5317951.129
Methylhistamine 14968485.07 15222375.06 4625513.641 4962119.374 12056503.43 12514399.75 23684160.77 23063538.34 15811337.37 12982713.89 6529244.577 7831089.951 9459069.101 8744855.441 3159717.342 4691913.274 12770984.66 9758379.141 6706909.111 7090373.211 69682413.26 62614455.07 43255033.09 49964928.62 23540123.78 26977499.23 18842829.94 18662358.8 20528628.9 18444163.79 4293603.05 3824602.153 3323913.808 2938275.864 8747489.455 12516934.89 9512712.737 9966465.088
Lactamide 43492942.72 47550259.47 50516869 44020454.87 53075344.53 43909914.22 55568829.91 53274131.6 50967512.6 45645226.1 48860936.9 42802659.27 42744517.29 45816752.31 25639676.98 25532172.47 26990032.41 29044778.16 58076505.85 58204219.08 54246763.12 56338850.59 58718601.5 53900938.83 59137602.03 53636148.99 53780005.58 58449798.73 39134125.28 39679098.64 1941173.405 1194624.832 965615.1217 1533060.095 50204972.6 55533623.28 50055004.52 52122691.81
Methylone 3261914.024 3093705.977 3485669.864 3530570.957 9516046.33 10709911.35 1047953.351 972243.0419 3911632.005 3166155.649 3922002.335 3470510.544 8719633.431 8935583.826 2609390.968 2557895.197 59636789.97 62889029.01 5310704.41 5218387.518 7445366.901 7150716.426 12882051.27 12565736.25 4054166.596 4320272.98 6671405.566 6409039.015 6929558.109 7051027.187 66687.08678 37193.13838 62565.43476 40214.74955 5109006.394 5225944.843 4779317.095 5247610.172
N-Acetylhistamine 9253899.473 9201564.201 2252909.191 3240287.355 6513278.658 6226250.178 11701256.13 11415494.68 11135794.33 9564986.602 3814729.504 3748250.31 4708724.235 4060730.167 3133992.558 3029046.732 3942035.848 4868523.708 4587943.366 4489954.845 59147211.43 60479516.09 35339107.67 31382237.61 12896971.88 13038870.81 13857887.84 12831207.24 18816001.77 19597242.43 204231.4558 202988.4891 203546.0497 200363.0386 7741305.475 7861613.623 8201290.285 7647718.725
riboflavin cyclic 4',5'-phosphate 30101927.87 23459112.94 29082244.57 27976925.25 47452493.77 46846090.32 21478846.18 22553340.19 32468515.08 28582985.94 21143560.1 24172518.1 27787213.93 26326766.94 21653364.44 20425909.27 20322976.48 19102294.46 21129972.55 21806932.11 40567143.95 45663446.95 58726375.35 55172088.1 42143501.13 41225615.99 46872209.56 44273831.98 41629650.58 38612685.11 43981.98506 111508.0969 45332.47316 46089.73975 24053365.64 30044806.9 26690947.16 25210019.96
Guanine 668498.0784 628557.4584 24170910.33 25014624.69 18661044.51 16612270.43 21633007.52 23337976.76 35684237.37 33174550.42 22316321.68 22593189.37 19598646.17 22542676.41 18383859.35 18841694.03 32249101.35 32087560.34 36043687.17 33298576.51 57514471.95 59421990.73 42872254.71 41059212.5 33641861.69 36909987.56 51240942.22 50456308.48 37929262.31 36276303.08 670583.3452 754761.9799 719111.9196 846388.8235 17872694.75 19801313.52 18772323.52 18256346.33
Gly-l-pro 33907958.84 33705796.13 20896548.31 23858110.85 27846810.21 25680497.34 23409506.07 23608916.64 24358378.43 24136856.74 20508514.13 21375835.85 19064296.32 31923549.93 21344376.58 16543258.71 16485130.72 22383322.55 31038541.13 34290212.1 50580386.97 58372024.82 54293440.42 50013609.28 28546641.28 14844144.09 40474784.16 30807628.07 31857503.37 31703588.18 1256455.818 182427.416 361520.7406 234240.3362 19364153.12 30556278.42 26280563.42 20944683.28
3beta,21-Dihydroxy-4,4,14-trimethyl-5alpha-pregn-8-en-20-one 3415152.894 3421484.815 1688298.358 1574285.55 9296845.474 8334156.619 4048512.047 3666986.254 8324264.871 6563199.948 2765845.752 2356368.39 31552959.26 33229646.36 3343191.115 3453321.932 6956469.926 6590076.477 907038.8257 837965.7096 28832365.39 28252145.84 56366398.25 52866858.19 18021659.26 18329422.23 15060821.02 14766401.67 46719842.05 45160579.49 133889.4749 112374.098 105073.7087 105647.1144 10002067.47 11993303.12 11253856.06 10178324.9
Pro-Pro 37753991.21 49936738 13267542.84 15466239.43 35140740.57 33277439.86 12699557.48 14268008.37 39227665.65 1734893.78 13478499.93 15994903.44 36177641.82 34431724.53 15986407.76 16592864.07 22359342.07 19469999.47 20614025.97 21822709.39 33694524.08 37379901.48 17035805.13 16011988.31 15489423.91 15486143.01 31119829.28 27930981.57 19294210 19789334.13 295135.1702 419676.3929 412458.1749 490767.2048 17128766.46 21429744.44 19517936.89 17236461.25
5-Oxonorleucine 4117882.063 4573737.997 33348329.15 31272260.44 20099440.55 20884339.15 10810524.81 11575256.38 7608122.88 11230178.86 18636937.22 12483331.17 16475312.05 18338358.06 13587121.15 15212534.22 37233570.95 31485326.73 22754974.47 26828839.18 23413119.85 23996707.94 47374028.2 53280237.09 22603355.34 20044738.48 31760419.31 30325608.7 28295654.2 14970147.82 1769682.515 3247197.045 2892914.238 3238954.413 18481785.73 16403090.72 18077315.4 18031450.08
Acetanilide 18792184.69 17234944.38 7186966.934 7704933.84 13398027.15 12670626.25 6409661.115 6447829.48 9384256.603 8578165.973 11505937.19 11199601.44 15832434.41 17502438.35 14490766.61 16431709.73 12657714.27 12773367.3 7769324.902 7936951.874 61295981.62 59282608.07 21097814.08 17585750.62 10268357 9847838.091 16234015.12 20084719.7 15268402.36 10937151.78 668767.2908 553627.9128 506236.2487 115291.1736 10971303.65 11927863.38 10889171.11 11332801.96
Alovudine 183521.9509 337615.0326 11981887.43 12099175.95 19088435.91 19805324.44 16551300.34 15326984.83 28769564.17 21002357.76 30930714.69 31276060.94 28482651.9 30848176.34 38794177.67 35856335.41 24970240.49 22938720.77 16900155.76 19529623.49 51689033.47 52509353.79 37613715.62 39479973.47 19718857.99 18460145.52 33470006.41 33783300.06 36369580.98 31915901.38 123383.4341 81947.0178 99330.73333 88771.19455 25255320.28 22498995.09 21613870.35 25740100.22
Histamine 5701903.504 6694601.92 6437362.681 8418962.059 6772055.479 8437414.997 7373740.493 7304927.736 4145916.793 3548103.998 6195467.854 5954987.202 12018599.91 11782921.54 4392985.724 4298747.278 5524718.231 5743858.227 10986685.99 10956251.7 20679644.15 24305592.07 54573055.08 53506477.21 25394235.67 26789946.03 21228476.95 23808876.18 24767240.58 25014518.66 254290.1353 244369.288 241124.2408 254480.0845 10106727.98 12469927.68 11449669.65 10435093.21
Lauramide 32035542.38 33189274.28 55342207.44 49176067.33 38582968.36 36936977.62 51455350.48 49190696.6 11128510.46 10256207.14 25331354.72 25107546.19 27032646.31 28649213.61 15832596.36 14435523.44 29707458.19 29193582.38 19087046.31 20221604.94 41331722.04 40589937.23 14762821.88 14914487.98 15922828.97 16266462.13 32394652.68 29627559.86 31458484.15 29772466.84 6365894.6 7741450.09 7116754.086 6108192.128 20821114.31 22759689.85 22421989.81 20897989.5
2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose 2506381.555 2882309.154 740667.7724 672369.2729 3381625.386 2870412.026 1592288.537 1232825.89 2150264.119 1234256.812 1810898.731 1591005.852 2377516.542 2218498.086 1422471.857 1464813.024 2613039.213 2064559.252 1179580.112 1380238.528 56972205.47 53556051.97 30377973.21 25929661.25 1072222.268 1144240.604 1955494.003 2726394.58 2046192.46 1382412.68 63292.97352 42674.61598 43560.25664 53088.47119 1417807.677 1938877.697 1672287.487 1527608.768
Triethylene glycol monobutyl ether 38042884.4 39942269.19 35451466.02 36042764.93 41938747.5 42435396.32 27031662.48 26764528.25 45313800.43 37598517.9 45900784.25 48159261.55 37330676.8 39954816.56 38650171.81 39135311.31 43250010.83 41817693.09 42799056.43 44218588.39 48616878.77 47888365.8 51345681.17 45700619.59 26350178.69 25897876.76 50890266.5 49035109.21 51664572.09 46336395.08 921390.707 928761.3871 2612532.215 994514.5251 10723602.47 10924265.47 13382563.15 9813095.623
N-Acetylnorvaline 10599186.15 12164587.01 10524236.53 9889953.714 9457253.558 10788859.97 12360421.12 12739268.19 14181744.09 12832323.33 13090232.1 11722190.58 12838061.82 10727961.63 5694702.639 9061763.489 18854076.58 20033615.76 8050880.132 10742382.27 33558443.34 38818647.4 53659228.66 50206068.04 28324620.75 26734734.8 34937160.1 33543293.2 40286059.88 38254887.73 366125.2638 409420.9442 357859.9099 356691.8038 14325644.51 14796064.1 14901524.62 14301069.78
Crotonic acid 25136937.65 39553479.06 16691542.29 22752253 25549695.57 25420260.78 13700501.81 11087917.01 16912965.42 19403609.96 24245065.75 28390558.37 26806424.69 25527569.56 14968227.98 17519764.6 23957840.35 26599545.65 26363073.27 19813716.9 50239808.36 47818383.93 53244730.28 54173727.38 32669534.39 28224108.17 46187588.81 45493257.89 40183459.47 35635609.9 962582.4617 1053428.16 930505.3477 1000422.68 16725267.23 20616973.45 19268830.48 17277417.92
trilobolide 39128122.49 38019148.07 13761744.1 13456903.47 32330755.28 34017598.05 26942214.34 27674542.46 61839104.22 55137893.3 32288795.63 33289379.36 23071886.66 21136746.92 22717862.12 22781579.06 12406672.11 12755404.3 28222735.51 28007996.59 17185695.8 16267992.4 11237269.86 11142910.32 8041510.047 7901900.608 14060052.51 13415196 16741251.14 17917596.2 31932.08786 36861.87995 39815.89623 44033.7815 17713179.01 18725892.64 18447946.89 17713099.55
Ne-Acetyllysine 25648565.25 28435191.04 6360755.794 6823248.005 16294156.99 23479871.05 6022364.377 7896956.217 13051856.27 5376799.822 18301405.13 15321949.7 17751527.12 19238803.57 10880687.07 11733683.24 14019349.77 12591766.01 11765447.44 10975129.86 60254256.25 62258074.74 18350674.28 17983210.69 15462354.54 12566965.75 19969093.84 19236109.19 10485470.45 13674252.8 580053.18 477805.0912 136030.0345 95953.27124 11560481.55 14079903.19 11102708.28 12599264.97
N-[2-Hydroxy-2-(4-methoxyphenyl)ethyl]benzamide 13226878.28 14542038.78 11691997.87 13823670.43 24220956.56 20740257 6701193.08 7232324.622 12534757.47 13792562.69 15155024.52 14060960.21 33659958.67 32035630.91 11028934.05 11746115.66 23453157.35 20837572.49 21648186.3 25005732.72 43734191.41 42226344.95 50553776.65 51367881.43 26114964.13 26330692.47 25058098.85 27179842.86 39316457.72 39647573.08 490181.7762 434213.5277 496458.9827 436850.7041 18933459.37 14191436.61 16740467.67 18107162.54
Trimethylenetetraurea 5935414.282 5863573.439 10781994.57 13290658.79 16689469.38 15510951.13 2453387.14 2290057.17 4388626.954 3746497.378 6271236.245 6734066.703 12540426.51 12814900.25 2287274.199 1640736.582 22606450.95 25347278.95 13671522.34 15009258.26 29510986.45 24173492.19 48965156.3 43689715.48 13652561.97 17745209.98 26858060.73 32024844.41 19885827.83 23129162.31 80764.54999 79243.01652 97165.00185 98359.33744 10575725.8 9321770.128 9020546.716 10768590.84
Val-Leu 46304990.62 48549722.2 9482451.482 8895486.787 20594855.91 20257760.76 17997774.77 18193712.32 19744514.44 18169441.57 37137413.32 35844688.32 24673051.73 22598083.33 31420616.34 31526425.53 30172579.03 29985636.52 22324779.82 22360667.45 36810400.64 36241304.25 15409863.02 15464590.71 18445608.99 18171759.82 21947875.71 23285474.21 16923034.31 17603599.46 30211.3534 30726.22502 42392.48514 33335.04979 20065941.66 20579981.52 18808457.73 20656168.65
oxiracetam 40307999.25 26417860.67 28020372.37 29277233.05 28872188.76 20762632.61 30460337.24 28792888.47 23228146.05 32397214.95 22248566.98 21947936.62 13661168.39 15054183.96 20451926.55 19987254.85 29332033.07 27246986.91 23712910.19 28370954.1 39620716.88 46698357.55 47887402.42 38139170.91 51583256.15 45353761.14 26627698.18 29461912.23 52645492.5 51666662.15 1811602.32 717381.9639 959086.8653 3034533.074 30034579.17 25257608.28 26245638.63 29798520.78
UNII:R3KSN48ZFJ 8805368.116 9803367.142 15394248.43 8133038.203 18631172.94 21116090.56 4794015.799 5418006.47 12555161.56 7057396.219 16713555.03 14410250.19 27846922.81 28235852.72 17576563.95 18239595.65 51912078.99 45066258.86 16498555.67 19464282.17 35092659.83 33930836.49 45041118.97 46889558.85 25842236.35 6320755.453 37325491.79 31622800.2 18567847.56 35597730.26 66640.05909 65377.92302 120298.4027 120928.212 15389616.92 18339852.93 17012922.16 15494965.81
7-Octene-3,5-diyn-1-ol 25267463.46 22732749.96 24377959.04 21425239.26 27489039.76 26522272.88 27002270.22 23525564.56 27574543.36 20280869.19 27245167.99 23934466.32 26366586.47 24532424.91 31029592.11 24287506.08 30058431.63 27833719.79 29820777.76 24884792.2 25148135.98 23291918.37 25101360.36 22855340.29 24803334.81 22779638.75 28182143.56 24459514.47 26809468.71 28396677.94 8210718.591 6955842.991 7185454.474 5783529.483 40564219.67 43979203.34 40762626.14 41295226.76
Suberic acid 2632485.014 2823258.943 6891892.358 6460242.397 5677145.388 5231934.015 3678170.954 3148049.88 1655461.979 1418705.646 1142446.279 1645089.806 2384278.733 1944153.195 3080920.734 2960851.723 9998696.042 10227828.26 5630046.881 5648671.116 16102666.16 17768373.54 47089756.77 48408582.52 7441642.278 6449136.416 23757316.7 23671321.57 7311459.888 7149339.693 970380.1358 713686.742 744826.5599 306776.2789 6207080.083 6581326.785 6575725.996 6197588.41
L-Cystine 18776540.16 19119562.7 19668901.36 26835167.74 11517055.45 14756890.6 6514876.962 7386555.253 6237741.096 7959501.008 13416178.61 16217182.77 44419705.02 51246369.69 10491932.11 5654215.788 30087412.54 24025364.47 19618113.53 24686974.64 8365311.755 8836522.884 11390766.9 11339618.91 23079870.06 26827908.64 13387130.68 33237534.27 8644628.026 9114755.113 269550.7661 200977.0962 196380.7867 183084.9446 13431203.75 15182413.82 16625370.32 13227733.13
3-Methylcytosine 38419855.12 40498285.84 20938527.35 18042943.92 28973365.21 30074951.56 18778733.93 21173563.7 36555918.78 31089457.6 27855460.69 29111125.56 27082091.99 25730122.95 24852225.76 35360868.61 32113525.08 32730384.84 24342766.6 18354675.13 37736582.87 39354153.18 39618676.98 25657968.17 22665861.24 23186512.76 35771457.28 39993424.1 42023792.1 52935484.32 81479.32635 1819952.64 1874461.989 103166.1448 23146767 23294814.29 25748187.58 22248991.26
N~2~-Acetyl-L-ornithine 2764194.599 6610869.967 947215.0214 737673.4388 5417715.602 4889450.748 685462.5934 1937086.581 3639531.815 1706674.791 2077411.191 3027737.397 1213211.123 992126.481 4158303.33 4463638.358 3638054.844 6128580.485 2926306.062 5054834.667 47555571.53 47704640.15 2819000.163 2980013.558 3508063.14 3805574.967 8110036.682 7191078.926 3629006.769 3036128.718 164619.753 264629.9432 191609.9712 207149.255 4431954.589 5138022.213 3980322.13 4799819.467
glu-leu 22512990.41 22540130.12 11152271.49 13988514.94 20638230.94 21551441.65 10903135.66 11342956.13 15664639.26 13645539.8 16141206.04 15740392.79 24471390.42 22991868.5 14459140.58 14124448.23 27107331.58 22581960.97 12857827.01 12620514.64 46358718.62 46614813.69 32019194.62 31992554.38 15301826.75 20895934.5 27871941.19 29418275.1 21711928.96 21552042.21 34522.74611 36175.28776 39547.35545 73319.89956 15119404.47 16047205.13 15614256.47 15233974.69
(1S,4aR,5S)-5-[(3E)-5-Methoxy-3-methyl-5-oxo-3-penten-1-yl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid 13239483.35 11926747.89 696696.3576 700053.758 11241689.08 10815025.88 616807.7079 567230.1702 10614577.3 8605680.56 2599791.077 7478611.595 44375345.07 45991603.58 19135654.37 18911706.01 13004935.37 13077640.5 1215820.774 1069045.931 1563456.817 1532519.178 2230005.324 2169330.081 1751027.729 1681880.647 1818380.09 1688215.821 1692970.471 1470000.231 54076.70856 45840.00411 51912.37205 90636.32008 8322051.291 8488115.208 8562897.373 8285041.714
Glycylglutamic acid 13650293.93 11197402.46 12236090.58 16498295.01 14900950.13 14402954.12 8727836.204 7521828.537 8484057.109 9646032.161 9667692.05 11921219.45 16313439.84 19002291.36 16868180.13 12887188.48 26551722.8 25939193.91 18628032.05 15373774.81 47716305.05 39704346.84 38346253.85 42441484.48 27335948.67 30683505.85 32047251.17 28002165.01 21083598.87 27436800.88 875347.6038 714148.0398 427995.0578 1425751.969 20610738.21 21086043.05 25073710.54 19447199.61
Cystathionine ketimine 35397104.52 11176420.29 27143334.17 24265409.48 18542030.69 24136827.99 37517298.93 46888146.2 34517295.84 31442875.14 29658598.99 38157286.67 40700408.24 31869514.96 27007779.02 23085195.09 20674424.44 27616457.22 23988410.14 25468671.35 16924732.94 21724182.1 27053083.2 29702547.45 24682847.64 24064787.59 36183164.05 29697452.29 32685240.65 27862258.63 175859.3224 481752.6689 357184.6145 83817.41522 17650881.98 24034340.55 11340182.51 20933135.16
Cyclohexanecarboxylic acid 1486277.637 1581219.086 6519287.72 6072171.303 4303005.459 4519367.208 3944357.689 3957934.991 461147.5911 483581.4839 719863.3179 839238.5988 1264286.591 1382742.762 1962130.163 2241906.459 8997096.606 8626997.954 5513963.136 6256700.273 15549698.12 14965876.18 45629043.14 45284375.49 7494946.882 7290669.845 23523505.17 24377931.09 7674622.688 6802218.393 841733.5372 835740.2902 24157.77192 947696.1465 5677198.808 6043793.509 5951260.934 5699495.813
1-Methylimidazoleacetic acid 12326267.02 9987910.289 28510631.82 28533923.01 17736100.94 21357611.54 3111704.182 2083974.712 2677561.545 2261428.842 4446808.965 4524469.608 42404037.4 43644123.02 2167081.819 2064507.336 8402221.056 7362774.74 9688018 8691222.481 28826840.49 26255829.41 45165172.62 45581317.13 32823801.03 32168898.72 17202330.21 12673789.08 44173335.59 44672036.71 1569232.217 1779686.281 1735101.362 1568385.61 15380795.94 15984120.37 15809932.02 15442415.19
dacisteine 35986622.5 37339896.29 12213134.46 13909841.44 41027772.17 46143903.23 14485714.69 10571503.07 25480115.58 11635608.32 16233649.82 16164767.42 15842331.13 14701011.85 14882053.93 15404579.66 15264921.38 15383377.06 10726113 11708335.33 37618667.51 38006497.01 29036460.42 30546003.46 12724506.1 13112480.67 36156505.12 33668565.42 23059003.42 36081239.84 44808.74646 38914.32941 82077.83412 51005.75475 12177771.37 13264942.87 14294751.5 11547647.56
4230434 4949105.033 4506379.869 3646221.043 5098700.335 14561130.37 8750772.391 5544747.461 6803385.371 11429513.13 4570956.119 18203215.7 6820843.999 26650316.88 16674414.79 4017053.402 8388548.969 6416468.548 5680860.776 9455350.663 10865824.39 49232803.56 28487588.5 21193162.56 22977912.45 9008145.784 10041936.16 7036489.215 6811457.091 4608443.118 11188489.6 907833.9207 842708.3172 740819.2358 696069.5122 7259749.6 10211931.65 9181827.851 7869922.259
fosfocreatinine 22270120.57 22588754.26 15587184.55 16468577.32 22076755.09 20500199.47 10309376.59 10297630.67 20442465.54 19407958.37 14697109.14 16695398.52 24653036.69 27642458.42 9477200.797 9131547.195 28961213.82 29513623.6 21797731.72 18162048.94 41902169.36 42743280.69 36112726.57 38419924.3 19183432.21 19249952.11 28350722.65 29412873.87 21308583.07 23671890.16 667557.914 1179440.579 1532334.356 1520453.137 20298532.19 19651828.5 19210083.17 20490664.37
5-Hydantoinpropionic acid 26029368.56 39221201.05 9090479.604 8553328.951 21989659.32 13260038.55 13861290.98 11995674.74 23386874.1 25900539.76 18884151.49 19606417.56 21813309.18 22885710.49 10178602.55 10380927.5 45014926 41001061.42 11627830.75 15549834.34 10076520.55 9966576.458 8799042.176 15219129.67 8006527.71 9339188.628 10474226.36 10282962.82 10326485.54 9842312.891 304538.9742 189373.4023 93687.76056 380520.027 13643759.38 11853666.28 11972761.21 13469898.47
Tetraacetylethylenediamine 984474.6871 916958.8575 892184.38 811790.4614 647932.6091 702555.6759 816851.3253 823519.8546 428874.8748 481822.5912 681701.0174 660680.417 630322.4847 566077.7545 1521288.862 1419085.603 442660.3017 500899.3986 620846.3923 706262.882 44222248.9 44053561.27 5941683.438 6267092.409 5128140.177 4885976.27 5053128.768 5262413.635 3912596.438 3130231.915 72985.02408 36976.4102 38846.21388 38182.32515 2839499.638 2868157.603 3002290.357 2798641.543
Elaeokanine C 19832620.13 20445350.47 33997636.05 37475661.47 39283384.52 36057233.3 43771751.04 45646054.26 11903530.94 9020398.998 10418546.32 9271480.125 7586371 8792981.147 5676687.621 5373424.908 16457252.94 13974640.07 11200665.32 11020472.38 41844220.92 42783148.42 18613839.04 20385453.72 12844883.78 9678351.858 13550946.66 12765491.47 40366119.91 44385755.77 11635918.18 11826225.24 11890637.43 11708549.26 12978439.29 15644668.64 12478897.86 13990567.64
Lotaustralin 17018189.47 16607144.3 10298738.99 10370625.82 19256064.8 17302793.49 9633465.117 8773637.633 22829348.92 19384066.54 44838771.28 37513394.49 47634272.28 44675173.96 18532506.75 19180659.62 36963764.7 38178303.84 36506572.03 37799600.99 22727641.21 25677148.54 25545555.67 24973319.1 11733904.28 11561193.11 24187236.99 22386201.49 20242806.74 18067560.38 95425.33583 91532.22607 89633.57851 84356.51776 19595494.09 19944595.5 20568005.31 19487678.84
240I539PWQ 36461003.61 37501522.07 31162584.49 29929250.45 31905903.31 31473072.04 40288624.86 41173750.6 47341927.64 27608841.47 24823276.84 28002271.67 25806490.86 27267210.94 36645897.81 33135468.45 25814772.94 23400200.67 32404592.97 34209555.56 31275144.18 32952693.68 29538119.36 22988054.23 37709483.91 37613624.25 37661501.58 37670176.87 34128331.08 28045164.29 191631.9708 60880.13064 84199.56563 81521.50118 34812597.18 35662095.22 35429031.16 34873358.28
7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid 1798664.43 1812857.405 1085014.855 1055861.206 1211438.127 1195019.343 1838580.281 1635184.259 3693483.33 2982931.344 706527.0256 645606.245 9116785.229 9669612.548 6294367.287 5995828.614 1208783.847 1149946.498 1066896.232 1094642.001 16523476.47 17057309.98 42307910.06 40749819.72 8597779.687 8445596.452 15563374.57 15402544.64 34170465.16 33184759.56 86913.33971 116186.6618 60091.71876 76637.28757 5971666.466 7461425.359 6853300.047 6130935.55
2,2,6,6-Tetramethyl-4-piperidinol 7216423.676 8382774.454 6852108.663 6749317.65 9147326.63 7788981.927 6268810.951 6530487.151 7615760.214 6994388.466 4421118.692 4734468.426 5022745.947 4210503.465 5210286.381 4964855.924 4699332.824 5392976.914 5312137.135 5675066.417 10178849.01 8495655.919 8448758.134 8728468.535 7055718.825 6468499.398 44089370.68 44634752.74 7120779.493 7835244.941 2588097.596 2526856.15 2487614.913 2568859.945 8339597.308 7819482.347 8475069.527 8130173.825
Oleamide 18941501.55 22360491.78 21986273.96 13039339.13 15755594 15442944.39 15505015.09 12242579.33 25431640.91 15383233.78 13069744 14685404.3 15840514.99 19144590.44 8705850.298 16229465.13 12191868.92 15121249.35 12157120.61 8117153.808 20621970.4 19619803.29 44884074.46 46714493.22 38899783.89 28237039.31 21167232.67 22540770.77 25326558.25 23643539.06 17654076.73 17332899.58 11009062.59 8007926.458 12112322.62 19664462.2 15065894.93 14169585.54
Prenisteine 21524286.35 20491339.72 14569410.99 14136490.96 22392706.96 22797253.18 12480782.52 12796438.66 21117879 18954961.01 37811686.09 39389874.32 41838027.4 38119592.37 32814166.92 32590488.89 34493705.11 31555261.09 42154255.8 41555801.2 26847469.09 26827614.32 41557177.32 38233000.18 17711836.69 17597704.54 22172701.69 22162072.62 30303999.71 29388649.61 100359.8861 67889.98466 74705.23535 82429.76816 21204572.3 21923303.9 23680798.88 20583919.82
. 11744621.5 12271001.57 13267369.13 11528256.89 27384306.58 10874393.35 12746298.06 7262396.828 16412532.04 19880850.05 17799038.67 13116568.1 36536562.11 35842101.27 23380089.29 23986220.7 28622151.39 27970856.45 12328782.4 24702074.21 20742123.11 25650718.33 17847874.14 4294074.286 22488632.12 22431429.83 30130792.42 26771514.28 23728675.79 24669904.69 2157005.087 2072602.959 176759.1851 4196116.207 16775695.6 19970071.95 25614187.67 12593015.3
(+)-N-Methylconiine 3331661.757 3108563.418 3161515.498 1968546.485 2234042.942 1938283.869 2474964.229 2102503.506 1454149.485 958752.4682 2067496.04 2011746.768 2106251.79 2220878.64 2625923.038 1971981.359 5082283.997 4498131.816 8352515.752 8550446.981 7445621.07 6113997.444 2420642.022 2354733.382 41562339.9 41012470.69 5115634.326 4775274.918 4968605.057 4531896.536 207000.6267 97040.56383 275029.6383 307340.2169 2099132.989 1836674.219 1624575.162 2277627.557
11-Nor-9-carboxy-thc 38459688.34 37747828.19 3057569.25 2776945.298 31424816.38 31582469.01 8638815.229 8733864.144 47371295.86 40420693.85 25133891.01 24697502.6 11099765.56 10313259.86 39706259.6 40435206.24 21151463.79 21783975.37 6073027.054 6337191.683 10900407.18 10474060.76 10886788.9 9724944.999 15142153.01 14689886.93 16651497.52 17025290.58 11702338.4 11801107.29 30047.25373 26163.41725 53499.0126 30293.5198 16191489.86 17825536.99 17472768.44 16215446.34
Val-Ser 16301300.11 12330414.11 13075275.88 13157457.85 30011406.8 33787485.69 9734738.695 10004460.52 14454732.83 23088946.75 10973884.05 23617565.52 20484165.8 20427982.66 10500804.78 9171815.135 18982755.5 23563235.26 36650642.44 25504858.3 27269562.04 38174299.79 40890997.26 35166663.79 26708295.39 26433436.14 38710332.48 41613669.13 18616730.98 31003779.59 4251057.696 340593.6221 685941.9895 679499.2697 19009685.17 17531469.76 16609114.14 19365248.45
1-Methylimidazole-4-acetaldehyde 39153778.78 41060448.34 16825070.36 15903183.34 32449670.33 31764652.66 13756129.6 16352663.37 29463044.68 26944662.81 23864766.61 24039923.57 34477938.38 33863418.15 23285659.74 21514899.22 30510384.12 32496803.73 18829046.65 18635273.78 25202068.94 27020542.85 18974492.74 21328387.23 16691753.56 17230493.02 27249321.51 26085647.37 23836252.25 19078068.35 1765584.587 180248.7331 1843659.246 338606.9267 18798998.44 20217374.81 21008631.62 18571596.57
Prostaglandin J2 33256993.97 32833679.38 14254739.19 14434526.25 13985739.75 13230931.38 14370340.49 14782070.61 47334820.38 38034627.47 14185852.21 13811078.74 10607052.54 10000088.07 8783515.738 9522956.109 11149307.85 11413924.47 9006905.763 9829320.166 29909316.76 29609084.15 12109319.61 12328632.55 9365426.081 9178226.048 24851400.33 24445374.32 22723980.79 22411240.89 303588.5606 88949.65864 75326.67074 188237.1423 15140622.42 14341515.24 14771702.06 15043946.25
Anthranilic acid 9707196.065 14042174.55 4904809.422 4846535.524 10614181.16 10309950.33 10726605.14 11317171.01 23352007.47 16005747.21 830489.7671 7476382.408 13674092.07 12671732.19 9468242.162 9210893.938 12194503.96 12419326.59 6688228.966 6611262.756 40738293.76 15308173.02 20008956.43 18772851.43 9465536.249 9023412.011 12885688.28 16119510.53 18742591.63 17801378.4 70098.39554 373071.6645 369888.3211 364566.0898 10521224.36 11336045.09 10242318.24 10868633.25
clomazone 123482.3328 110834.6661 3869394.381 3477202.23 9668965.032 10060377.37 179985.9578 94781.55191 43750040.2 38220674.84 3110757.572 3256438.481 5235128.604 5491962.182 109193.6389 176251.605 87479.64014 127915.5509 958731.6067 76306.34389 99104.14574 107938.2805 70325.67121 68822.50825 59241.70056 46862.27364 202768.7193 68113.09147 72029.99511 296358.6177 24695.22185 23865.99388 24672.64499 25174.95553 3682662.636 3462672.016 3260784.137 3745689.146
Glycyl-L-leucine 15945184.13 14155425.34 8276577.527 7884904.946 19702356.44 18324469.56 8800615.675 8890863.805 31669237.32 22830167.52 28038567.16 29956068.32 42884539.45 43829490.55 15780660.21 33590450.03 19420708.03 20079326.99 12433037.63 12776660.88 11401402.63 11802652.91 31840231.91 16900901.07 18692260.4 18299012.07 18488013.94 22516203.19 13847910.46 13805599.31 77378.94631 288509.6809 369129.2024 305611.5949 18554555.92 14358940.23 10544116.3 18976959.02
Pyridoxal 5'-phosphate 14121076.57 15226317.03 22036492.25 20659098.25 38547818.38 35744679.49 16796029.34 16098451.15 31580237.15 28171333.07 14278640.3 18575003.14 25610555.73 24808416.53 22116326.49 20817393.09 19984605.32 20786214.06 16299576.47 16552839.57 37176731.21 39218099.52 36523276.87 38053568.35 23834503.07 23768866.98 26058259.06 25898049.73 36279709.25 31555458 53007.29054 70476.61825 197551.7767 75251.66311 16888684.53 22267248.76 20463799.87 17298557.34
Iprofenin 770756.2167 235638.6761 156686.1444 71751.0401 102719.4684 289199.7003 198319.3345 176000.7486 241893.3603 280034.2294 93437.36149 257799.6492 206512.2807 265143.3398 171243.5844 221878.3674 231478.0707 227070.4171 409166.3775 103331.9422 35996938.49 36697196.59 396431.578 330915.8437 201379.4221 131132.1173 199503.3823 329971.9195 712152.5766 609232.6973 175864.2058 180098.6906 192575.075 26353.96524 1240795.865 1105854.522 1261380.982 1195542.401
APM 3748934.491 4029443.18 2625847.93 2135127.699 3729373.395 3555708.071 3052360.553 2240846.976 3810074.199 2231333.003 4468397.388 3768227.98 4579600.543 4118697.105 2846657.573 2810105.254 2741948.495 2670713.436 3635882.378 3158808.524 5167873.268 7920380.777 9758509.984 7705524.439 4472776.697 5284498.156 22571865.4 41675286 3077596.819 4275037.453 790304.6919 598806.231 562278.2447 561500.6385 6761897.94 6910211.37 5861642.016 7068394.374
(2Z)-2-Nonenoic acid 4865981.573 4779943.662 17831673.01 17622773.63 5355841.598 5112412.32 41362676.67 27618940.8 6096907.186 3404589.226 3746297.749 2194993.508 2644048.003 1042833.335 1351081.689 5585364.127 2004638.348 22347223.73 2984686.143 4344891.006 6383305.072 22396398.99 23746140 21142021.32 2255425.12 2614917.173 13689231.16 2726112.976 7056532.941 31892387 2095078.434 9647716.584 12783749.13 4156208.597 7166590.971 2838317.928 4157417.232 7233143.507
Pro-tyr 20511049.87 9538385.99 6737522.963 7379406.096 11937459.87 11166443.37 7913589.838 8261065.235 12121419.56 11542445.38 7541440.502 9261626.227 8570284.827 9229617.468 7433873.637 7070028.939 6505231.259 6062194.399 9067787.514 5542973.506 39390505.25 39765411.02 13759783.98 13089436.07 9776982.783 8474422.383 15091509.75 12921395.96 11895776.05 10818925.04 61695.82718 62843.67936 64569.10923 62184.95668 11163591.51 7252863.198 10010769.26 10262945.82
3-Hydroxy-3-methyl-2,3-dihydro[1,3]thiazolo[3,2-a]indole-9-carbaldehyde 7182617.011 5705502.741 3538383.548 3777390.274 12547133.42 12374118.16 1503410.759 1456972.164 510718.7049 625396.7088 12102341.24 9441273.127 9136215.745 9207654.12 6349444.617 6388459.915 824234.9768 874240.8029 8647621.482 5710245.357 37518385.8 34980574.73 24252207.63 22452378.63 5576653.598 5286366.945 17905013.49 18421019.52 7818167.711 7256764.618 45625.35965 51644.2892 48330.57579 52634.33357 7307762.259 7131663.042 7247904.284 7275411.462
Hopantenic acid 3342449.586 2926413.098 2556647.662 2616037.43 1984127.323 3628034.756 737241.6977 826102.2957 1284607.992 1054327.483 3397738.681 4657568.765 4480744.202 4742002.38 2596165.88 2231281.718 4047947.476 4447041.21 3981800.877 4204570.613 14904785.42 13652816.64 38790884.87 23968657.15 10766207.5 10962969.21 7452722.052 7570916.979 11775876.54 19347421.11 108583.12 137368.3348 60627.02958 63232.66482 5956491.667 5674473.792 6258208.614 5770581.907
ALA-PRO 30029231.63 28182973.85 4283369.015 5464280.761 16424728.73 13996456.06 7217729.806 6181713.539 17047825.74 16296828.02 5626886.715 4972103.264 8497837.31 6014772.345 13423945.55 9343355.711 13590082.23 2510251.301 5804691.877 12456055.96 8590044.145 29054996.22 8199982.62 1170083.914 3305683.749 3129358.234 8059998.757 7228427.66 3757032.214 10696082.47 367250.7959 449422.4963 85697.49319 156011.0942 7080306.328 6131416.675 5222654.875 8188417.809
Adenylsuccinic acid 37226840.49 35807962.52 8845994.356 8124322.102 25581951.57 23724286.33 6702146.699 6187512.523 19551373.8 18634282.89 10331667.06 10595402.66 8751129.006 7687645.389 15310137.36 14883709.72 8053515.582 8724043.165 5553994.287 4222134.484 33060264.39 39033733.91 32516937.9 31466734.47 12503717.14 12818225.52 21509981.68 21672593.07 21387474.26 21396232.92 54248.58807 56387.02633 60203.98326 57968.37569 10056785.61 14925267.97 11631470.24 11152767.45
2707 4454244.756 6502022.04 14812335.26 13846204.93 8690227.114 8841871.16 8114138.771 8154737.297 4498326.811 3801456.886 8493703.634 5984906.434 4042170.604 4804430.42 4082922.364 2470256.916 5868187.789 5941157.533 5516244.445 5099829.907 31538877 36658120.2 39927548.2 35981016.37 12649317.58 13529754.16 26488090.08 22013017.31 11951733.93 12950343.77 1923941.742 4086521.572 4570917.481 4342714.516 8485089.932 9452653.475 10629680.93 8210996.277
N-Tridecanoylglycine 19146987.96 20993599.89 30699344.13 31419922.01 35097452.24 33032685.96 36968801.52 36868133.11 4071872.173 3354412.293 6586692.436 6509003.014 6310867.366 6363912.35 3670898.664 3523507.481 8330309.675 8385118.033 6869184.598 7322177.821 37656006.69 38917181.32 7133524.706 7038240.055 6024301.396 6012786.051 4522841.04 4518743.547 39167273.43 34397906.12 381591.8338 535817.0634 477300.8898 483896.758 8562240.674 9602570.349 8965198.625 8778216.362
Cervonoyl ethanolamide 479354.78 531872.9515 446152.0048 418422.5554 266051.0092 270349.2575 849283.2539 753762.6194 171868.9211 150826.9189 160915.6354 168358.7187 15567849.71 15877394.65 2693829.219 2554673.557 1248633.052 1310697.366 10878517.81 11043688.76 31912010.98 32199676.16 34630553.16 37056396.85 8287678.711 8299056.292 22441351.77 23422036.22 41894284.64 37517681.4 127924.3655 128251.8828 125871.0915 123644.0092 8118002.031 8972228.801 8460894.736 8252804.329
cambendazole 34671937.01 28156806.18 16117231.96 17768262.18 27233908.62 27335561.21 13629788.49 14029668.73 23102454.77 10230151.68 24713255.16 19116520.81 24072643.79 29240927.49 16252664.88 15723644.51 34314093.57 30561231.34 20029883.2 21194395.61 28910995.2 30331577.03 19144300.33 28761522.9 16432025.27 19095769.78 22412160.77 34140233 22730630.85 24120202.94 192377.6357 207838.4491 249311.8472 271940.0303 17683117.96 16658683.1 18307113.81 17143720.51
2-Amino-6-({[2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)hexanoic acid (non-preferred name) 28880288.15 28915917.94 13947334.21 12822114.62 28975024.1 28168889.43 13854098.69 13879879.76 19546650.95 15637918.99 20200646.8 22031799.11 29278057.01 20878395.8 13942499.49 8966215.033 28339818.09 24539800.91 42639821 29073451.74 29330608.57 23175620.57 20963235.58 28646480.87 15714228.92 15620816.14 23573282.23 20018189.99 18980104.98 11596487.52 82139.51484 25337.12478 37234.00924 40748.69748 27278929.72 18676673.39 18777183.5 27615806.17
5-Hydroxy-DL-tryptophan 35734315.15 39388211.51 18589405.67 20056227.64 27341519.47 28795712.27 21563585.93 21642647.33 28558835.17 26526820.57 30216773.84 28763708.57 30949501.56 29986039.28 26031711.88 27602714.54 29032259.77 30663464.26 24813608.05 26293516.55 37917050.26 36593050.85 32023748.24 30355690.02 20957446.19 19503150.06 37276551.87 32774128.21 31419803.55 28892864.6 117120.9176 74309.42619 59399.47707 64109.12991 25033694.36 27522453.58 25300991.76 25780036.18
6-Methylquinoline 36008491.26 36909137.82 13957433.33 13981451.13 25098665.37 23792009.92 15247745.33 15977867.59 25332872.14 21584365.99 27022761.34 25941692.76 27491498.75 27796447.84 22632549.4 22159857.62 24906562.6 25379932.18 19563580.27 18780362.96 40187051.74 40552412.27 30178932.71 29281632.55 17993475.27 16298418.77 31916814.69 32453351.1 27822958.65 28011955.31 29107.20875 36487.12791 26943.43651 29476.54535 19505489.4 19594679.4 19214254.23 19611013.13
Glutaric acid 2573995.064 3217744.62 2256536.19 1645311.178 8123142.866 7956438.158 2059113.717 2209944.531 3211007.525 2255763.702 6907102.088 7317498.919 5177212.246 6642050.41 8795344.841 7704947.263 6838955.416 7723200.719 8871197.407 8722853.57 13199033.33 14283134.85 38634164.44 39395766.04 5382309.621 6225645.751 19520968.96 26182582.75 9069380.527 13041135.97 1902000.202 2022098.127 1841401.619 1546923.983 6283696.345 8016144.517 6932194.601 6684623.459
6-Ketoprostaglandin F1a 29522409.26 29786619.41 19775451.31 21211268.24 15033914.81 16121834.97 16471537.64 16079945.97 43087982.9 37754629.82 18735623.77 18438522.27 13325732.06 13189407.44 9657438.333 10421790.67 10510788.68 10472662.39 13775997.34 14651190.04 20267668.34 20023518.84 9294892.597 9648227.273 11424720.07 11478296.74 32372528.16 31797604.66 28341652.52 27082153.76 65149.55731 40204.55875 29517.53436 34974.70666 14265137.91 14241071.92 14224401.94 14273346.58
ala-met 33351339.6 36091303.71 6467730.185 7077453.83 12860615.49 15794737.51 10738944.02 11284578.13 7988523.672 3919499.065 33457015.46 32760876.72 15910113.91 13851723.6 27710944.48 28978235.66 21367322.87 16436738.47 12984240.33 14806834.27 16984873.12 11936445.13 8573545.108 10279940.26 8098198.566 8860618.582 8418836.308 8138571.854 8235525.052 7204715.492 58945.28758 74538.36638 54376.96365 65366.89005 9131805.958 11428957.3 10649894.87 9334910.533
Ureidopropionic acid 30775031.82 28721237.93 5369509.295 10769982.31 34957140.86 33938944.85 2901600.101 2144904.943 19301591.91 20098787.26 5976563.259 7887376.466 17526147.47 21550842.11 5381537.239 3929583.213 16906746.94 17164904.15 17432824.12 16262126.29 20919311.4 20049796.67 24511124.71 22208121.3 6401788.091 8394537.849 18194263.09 17986934.19 12698898.87 12168433.62 879010.1878 1146527.89 1331685.881 1680555.361 10319124.29 9279498.583 8614315.654 10928224.3
2-Amino-3-methoxybenzoic acid 15425845.03 15092045.74 8821330.98 8237582.646 30563091.01 37264961.26 7995337.125 8359068.293 22054305.55 19056440.93 11043367.62 10357694.65 23242697.25 24523405.49 18141634.61 8807746.496 18890853.35 21026010.93 14709444.39 15986323.29 18119046.68 15823999.99 22292929.89 22548347.54 10602461.85 11080881.05 18505985.21 16629790.97 17493395.34 17428113.17 191034.4006 242050.8273 66435.4456 247459.9103 12677089.32 14114845.28 13124891.95 12983715.33
Succinylacetone 4283103.569 4124474.827 14109872.98 15186575.91 11071339.71 9965328.903 3659305.673 3456264.544 2739405.064 2471164.879 3241483.042 3848770.64 2434408.971 2076576.676 1236018.483 1822280.752 37853381.67 36273036.66 6317323.442 6348416.166 2601071.051 2572238.93 8844696.492 8717672.605 2559215.944 2138913.852 4028829.803 4204595.469 4075376.745 4197958.799 216794.3209 253398.4474 720664.8535 671387.4455 3443685.262 3634350.967 3790561.506 3403491.92
leu-phe 19343082.45 18989519.22 7437879.807 7535602.056 22678378.9 22313014.21 8897113.388 8437479.164 18742532.35 15785369.92 34053317.34 34473691.14 31725085.21 32277287.26 19803931.8 19286804.75 35496923.06 37201914.59 29699974.68 31390115.4 26808109.3 26946109.32 34206633.49 31667086.99 13962174.01 14605476.68 26341129.21 26557469.04 28470390.51 27043223.8 246573.5063 38614.5429 261425.1633 256988.5724 18115140.72 16297371.94 17133184.92 17898950.96
Perazine 107364.787 101959.2275 97182.87838 97728.73278 152952.8612 146967.1981 103120.3459 105693.4348 174194.4562 140827.3563 111008.8087 116380.0685 127853.4671 118337.4039 154269.1887 153948.7395 164144.7425 158881.487 151828.5553 155749.3431 30433937.22 31250091.26 1740822.857 1678167.139 3803135.598 4252352.07 3604779.776 3930146.701 878431.5675 787966.302 22764.13142 26227.79258 538522.9142 563745.2379 1597601.173 1771107.149 1672437.98 1604110.127
Azelaic acid 35087633.77 35739892.05 27205156.19 28064768.65 22637767.98 26688889.64 12565325.54 13986885.77 29898605.11 25621056.87 15894322.13 17364411.39 23528722.04 21398323.55 17110979.24 17311564.98 9684607.814 11635496.49 14961039.19 13912808.31 28848356.59 30078321.29 26891085.58 27189631.51 30826097.44 29741328.43 26786490.13 26997687.13 27867179 24919857.6 2536937.095 2672526.856 3070626.477 3344600.531 17810145.71 17741723.78 17407400.58 17911192.28
XT2570000 13328403.6 14115263.35 3444511.225 4160793.219 16384677.17 16563110.25 3086151.367 2816579.961 14957688.32 12950306.19 15149075.32 15285625.19 12791162.77 13555224.92 10324014.48 9597762.006 13216430.74 12644795.99 11693130.89 12498369.09 14711050.74 15987055.86 15647864.12 15383613.36 5277115.126 5467263.974 16614266.97 14894926.26 16418878.52 16404820.53 593546.9588 364381.5383 475230.3567 604954.3468 33556798.87 35438941.66 33440773.28 34175382.57
pentobarbital 1111108.538 1175180.869 3289245.597 3188142.115 7012441.252 6863109.014 6150741.28 5962401.244 6496510.494 5594603.481 12577910.36 12421600.41 16480634.52 16524634.93 37180250.46 36431531.31 13992244.6 14597580.91 6843739.442 6914424.857 14552689.35 14757789.19 10789068.35 10681930.69 4743511.224 4562119.334 10094027.13 9390233.461 9304524.529 8435634.163 806866.0345 666114.7157 24386.70835 71436.5394 10715876.21 11585096.69 11066322.71 10888403.73
His-pro 13219109.63 14517417.49 9883841.138 10482564.8 13540634.83 14473563 5789066.8 6661015.307 16157282.46 14340091.81 13161172.45 12669292.67 12461955.12 13107403.88 12199081.31 12961313.14 9134355.602 11004033.15 12379008.5 13223703.45 9772235.349 33272171.11 9252992.176 9779436.221 11263419.21 9917737.654 28998009.59 31234326.98 16937699.38 14766957.44 1249709.974 1269871.369 1339237.093 1536291.707 11761924.88 11441013.89 11136574.88 11888877.13
Veronal 10039590.39 10201877.16 4719447.988 5772931.023 6458829.435 6957249.318 4660578.225 5482661.868 7661763.817 8292602.223 5645091.655 5193284.505 8879466.675 13603767.82 5269341.787 5031080.885 7552347.665 5865016.216 5713873.118 4843770.507 26572682.25 34252517.32 2991772.762 4707553.162 7267508.835 6618757.272 8441864.793 8604878.454 5748529.561 5610898.171 106558.7938 111505.142 664829.7952 592131.9402 6173746.914 6335470.986 8290275.574 5538518.956
b-Angelica lactone 6954907.756 6858079.766 19447422.17 18568864.09 9045081.735 12205354.62 6966108.889 7381376.108 4154812.41 5460688.033 4482591.651 12592326.2 5883582.275 4958439.736 4401463.682 4988306.356 6067408.254 5736373.046 14594900.54 14354921.84 11868612.77 12986843.03 16620030.43 34626412.1 13297307.18 15281621.98 25166887.32 12651220.91 13116171.39 13837879.92 2005229.28 1921809.802 1877325.749 1921977.436 9735897.686 9497925.547 8929339.816 9914578.873
jasminine 9990870.977 13281416.96 6350791.796 6362390.132 7979528.138 7942564.006 6121391.412 6248494.155 7681318.158 6850666.635 10665754.75 11245600.56 20676643.14 19956224.35 11600925.61 10295236.71 21348533.75 20107534.84 12137384.14 12370855.37 28373550.33 31813933.74 11155788.93 13351587.64 7138193.54 6510310.374 11321343.08 9578760.849 10194975.74 9890766.322 78809.98706 85720.47206 101811.5824 106522.5221 8273128.072 8620979.658 8463799.937 8295853.937
PEG n8 99234.24127 66798.17515 47592.4684 94872.46263 16137106 17329921.25 62559.72445 54733.18089 38014594.16 33157341.28 74432.51424 73130.18536 60166.47366 63461.8983 64557.41288 58516.66168 149386.3828 97563.84617 93914.22797 62762.79984 81039.40502 161245.7217 53465.85439 57419.64583 44260.89227 39462.40063 65218.83996 55534.816 63992.15409 58345.44193 23059.18024 19903.17963 25215.62357 23549.21345 2615029.224 2555391.986 2588862.123 2605883.762
L-Theanine 10759668.85 10526558.03 8050960.296 6411330.968 11079186.52 11336041.99 6602712.074 6079122.702 7417795.902 8152976.657 14330876.19 14379964.92 19640604.67 16760422.36 11008885.55 11174563.42 44489564 44421652.85 13415492.56 13209205.27 20410353.15 26031321.08 18597760.69 17981910.18 7015634.781 10563236.39 14309209.8 15647563.25 9123908.172 10896878.02 215825.2038 304609.7022 376197.985 419665.1224 9685184.805 7975666.907 7928098.984 10342309.51
5-methyldeoxycytidine 22919619.64 23975321.64 11563811.83 11858697.09 17401473.48 18083735.86 12922744.71 11186423.31 25145108.64 19839792.41 16399100.61 17055487.76 15371870.74 15869568.97 17907430.51 19592889.46 17476655.81 25473474.29 14843485.32 14572222.85 23151085.88 32501740.26 29296452.11 24555114.8 12931765.66 13232995.74 22475768.66 22601722.63 24679090.9 25593616.31 86840.63883 144478.7517 154182.5383 146898.7586 13048663.7 17466230.71 15044620.22 13651403.88
S-Methyl [(1-methoxy-1H-indol-3-yl)methyl]carbamothioate 6416774.513 4833563.317 3050843.152 3283086.074 10751684.19 10608662.26 1298777.02 1201731.318 70367.4944 302616.1202 10834248.36 8187744.751 7769808.032 7911639.473 5798114.139 4271722.434 733458.0334 760500.9894 7738518.78 5060283.041 32365352.74 29947930.58 20807334.59 19204644.21 4752532.723 4603766.287 15210368.15 15755091.51 6910259.382 6273923.145 22675.67327 24522.83719 24405.4943 26831.19159 6242863.553 6184691.669 6220994.186 6233336.191
Harmalane 11964087.33 11594624.44 2148450.095 2021765.032 10630650.13 9988450.222 1889961.971 2207748.924 10683782.72 9643331.733 12785943.59 11708673.77 9383276.916 9118621.363 7014007.527 6767122.939 8509430.58 9237241.631 9139360.222 8888032.288 12570891.16 11728237.46 12242837.99 10830099.89 3026354.163 3109770.963 8393837.194 10698101.14 12470783.27 11474534 113881.5807 122456.743 114619.8004 157780.3988 28926074.12 24596197.64 25263499.18 29371051.87
meprobamate 15011696.37 20051532.23 2297320.242 1882360.101 6995967.975 7863653.593 2810550.783 2731468.546 10089399.59 9646889.976 10800725.31 11598791.48 11461063.17 8753941.325 9499496.193 6727110.709 7501053.671 8535911.036 5784120.136 5959830.901 31273404.96 31042780.82 4835260.34 4684175.102 3035891.327 3725076.168 7558560.938 8677455.205 5484906.168 4575236.636 40280.78226 46460.4274 86052.63866 90254.70756 7841894.477 5769131.465 4045085.587 8736350.519
4-Hydroxy-5-methylfuran-3(2H)-one 1368254.561 2128409.474 1761617.225 1381233.706 5590587.829 6111135.586 1621174.28 1682382.259 1694872.086 2218527.578 2587904.6 4951191.904 4783060.748 5111121.358 6224237.266 6315621.442 5459281.824 6011749.141 6554655.702 6834496.037 835984.5943 11547342.11 34962927 32814387.63 2091684.001 1814901.389 25763450.03 22199127.02 11159957.13 10831538.21 1451773.542 1690619.259 1486440.137 1413415.42 5890638.359 7115325.765 5603247.024 6381395.291
3-[(4-hydroxyphenyl)methyl]-octahydropyrrolo[1,2-a]pyrazine-1,4-dione 65062.73797 169543.0524 95128.27338 49992.89035 60944.11501 62123.65835 83363.66002 65178.90734 55983.94449 102129.4833 131458.6353 109738.0076 107386.8362 102457.2898 69693.09111 55816.57024 99068.28492 65051.17409 177444.1484 87766.38594 32157651.1 30322672.54 1107571.818 772593.0877 3692067.715 3542953.278 3375332.589 3439724.784 690929.1956 818317.7416 21255.00098 56143.6222 57279.19626 33877.06187 1599873.369 1628220.407 1645560.285 1592923.538
?-L-Glutamyl-L-glutamic acid 24345667.57 25639898.46 11130960.68 13026473.83 21482176.37 18795604.72 18914065.91 17278446.37 16519065.12 19021179.54 13859055.67 11346207.66 13123310.97 11252575 35847626.28 30081793.56 32889420.68 28350330.16 17342356.76 12490156.13 23623055.43 22923091.67 30323891.51 25449349.81 14448665.44 16268595.84 26115489.02 21327231.17 26381180.87 25774058.44 221116.7111 270703.5348 238124.4536 219266.2472 22412472.62 27090204.79 24508735.41 23154915.51
Nadolol 24641233.73 22920633.89 6579677.74 7402895.945 12199278.65 12175305.42 4980621.345 6484019.894 8246478.989 6466744.258 37697439.33 40157858.22 21984085.44 21935582.49 21907764.68 18432027.24 17788405.18 17603436.97 7433564.875 5633910.709 27084581.93 25008789.16 35204678.7 33543133.96 13114002.67 12222899.73 22121151.74 22202346.95 29188226.12 28425956.19 684718.894 168924.1346 247849.0914 241017.1009 7107305.569 14668361.42 11094545.98 9885392.833
tricholomic acid 22137359.39 24055863.3 21002719.32 18825179.71 20393291.26 16655730.53 24448085.35 26174862.82 16606300.04 18210202.29 22285368.86 25349352.09 26617609.38 26900126.35 30472925.12 24941570.29 28030739.08 26522302.16 22868137.01 29089789.54 24173281.55 25275421.24 20017309.34 26516479.75 22241455.86 21907637.42 22904516.19 23569307.23 20982685.68 13968285.63 1058972.399 667993.2189 492385.6149 706384.7008 18002717.32 22023416.97 19492452.43 19257918.46
Nupharidine 18534570.7 17571422.49 34688976.24 16737369.75 31793498.42 19198644.11 21001513.41 22496361.01 5179638.825 4414076.348 19844919.88 19006812.16 19904148.72 20999732.24 10138463.37 8090975.645 15396298.42 19966626.46 14348731.67 13543568.07 31747177.25 34105867.62 5917933.519 6715894.716 6968358.786 5042034.557 3962548.702 4264696.263 22252300.45 20120375.3 4646784.169 4761221.943 4271495.516 3584943.949 9872207.792 7021526.708 9149428.597 8870988.365
(3E)-2,5-Dioxo-3-hexenal 2107900.787 2091048.921 2551221.871 2904449.353 2976962.288 2931635.341 728137.6085 2419550.345 3965122.194 3845275.602 5536942.961 6500901.956 6606588.513 7027506.848 1848972.833 1590509.98 9409182.082 9672274.616 3277712.991 2736524.011 13580422.25 15175677.5 27853617.32 33134526.27 10859977.54 11029868.5 9548173.049 8967734.605 19084722.59 15982543.82 2536072.028 2884285.436 2983289.758 345427.1353 5173448.278 6393689.226 5840028.808 5399967.996
4-Vinylcyclohexene 2897135.779 3120675.198 10540197.13 10063012.71 5093141.438 5083997.641 4428524.456 4364674.699 2031524.849 1822052.018 2466742.506 2647025.215 1358947.012 1765161.099 1503668.664 1777244.696 2863617.303 3357021.316 2814556.664 2654960.816 28516205.72 28506107.16 31941340.35 30345276.85 8664445.886 8018813.287 19383572.88 19016517.86 7197696.375 7924561.098 996326.5243 924015.2065 1050179.071 925263.9478 4798095.692 4956537.381 5004529.224 4785155.359
nylon cyclic dimer 90951.92612 74561.73722 40336.4905 79438.28097 73354.09154 67270.83798 45787.23728 66483.75799 61537.62419 58316.35028 76027.09163 68452.6916 82456.11221 141721.2445 128429.6635 108751.4446 82756.74581 100153.5118 132741.8993 63632.68001 84946.56527 143454.8587 231157.5289 187768.1929 215496.8762 243291.9411 32142048.68 33137054.74 82493.22994 66213.86779 416205.9511 384797.7534 433152.4989 466770.7026 2667753.186 2625789.895 2415475.4 2750160.193
1,3-Dipropylxanthine 57293.51008 56360.80821 7019944.249 6978755.441 7476971.689 7313227.061 6219295.796 5957028.292 11975905.27 10385962.76 11316989.2 11354102.28 19678959.18 19083007.92 15075939.03 14922677.76 13087559.16 13359301.11 9985123.616 9448606.811 9425360.942 10030104.93 29415437.14 30097322.61 13077432.86 11785468.68 15923264.71 18062323.16 24848475.69 26144616.05 27897.63856 22268.69517 24834.20078 27914.29222 10121559.34 11083375.25 10524564.84 10274231.71
(2S)-2-Amino-4-hexynoic acid 14971561.4 4502611.71 10801310.13 10301095.82 10831847.38 12657839.76 9268422.673 9098931.147 8002518.82 4256962.023 9023844.682 9371762.089 9377851.927 4329877.129 8702169.457 3849344.021 4863368.229 8198237.24 12046022.86 4836368.776 4734765.439 7482574.68 3840070.935 7521451.909 6254806.801 6636194.268 11928762.43 30443596.26 3920459.807 10038546.99 665392.1107 5867199.579 4955175.313 1242200.708 4643891.468 12539332.3 4643891.468 9514452.455
8-Hydroxy-5,6-octadienoic acid 1533255.173 1864299.073 4521041.498 3879144.271 3687302.4 3303957.484 2168725.362 2105762.921 1169844.897 925412.4622 772322.204 873563.2633 1490752.694 1215110.328 1934338.654 1901368.721 6396836.403 6647173.428 3750523.168 3547953.511 10512853.76 11162155.01 28875992.83 29850902.06 4540788.032 3849231.901 14158974.01 14496239.67 4588007.472 4528557.866 624783.8667 654572.2996 617395.304 627619.3746 3921290.969 4159490.676 4383111.416 3833839.74
Ala-Tyr 27887053.96 29841065.38 5898627.176 5928767.155 15251346.16 15645658.62 9849500.462 10613964.07 15394491.52 13216279.61 16969991.23 17117067.73 10669274.94 10597229.3 16653635.91 15957603.61 12180996.81 12100255.36 8001986.119 8355204.401 17375888.79 16559768.33 7490968.929 7664694.357 6102779.724 5770016.647 12402660.69 11762602.01 11294384.12 10550454.66 30537.46666 28867.28276 29875.34069 31602.50593 10683570.18 10549293.48 10084398.71 10835713.52
MO4650000 5173142.821 5566463.43 11834645.19 10426096.84 23496382.66 23878163.91 1736015.316 1848728.673 31687837.05 27847883.71 4211659.633 4599864.514 4321290.113 11078095.91 2766449.312 12695929.17 2871604.254 3132560.321 10930010.89 10955609.08 6193188.457 6626678.437 786739.853 948920.423 5109695.068 4881255.684 26299236.24 27502624.14 6172024.624 15300979.96 2510661.809 2783956.961 2701685.127 3131632.732 24381565.12 23981790.86 24098626.93 24333248.45
2-Hydroxyhippuric acid 4394220.426 4525574.182 1957607.052 1908914.282 2449578.405 2844871.318 3333230.767 3404742.001 6918134.674 5836877.453 2714270.703 3328415.407 4304867.236 4390634.172 7292787.811 7116259.359 4219679.742 4839548.266 2257791.83 2454929.72 29906474.27 26462718.38 19440753.38 15645860.31 8872321.166 8363974.95 10386955.94 9964061.116 8724002.63 9144440.502 87139.54238 171657.8395 107597.6746 70373.68742 5680457.272 5561392.317 6052687.899 5525819.653
1-(3a-Hydroxy-5-methoxy-3,3a,8,8a-tetrahydropyrrolo[2,3-b]indol-1(2H)-yl)ethanone 327093.238 208709.4244 161625.9039 132508.7811 673941.6431 626159.0193 109615.6171 47641.13015 168322.7862 129410.369 97420.74818 152438.8007 30032014.22 29888245.83 2404874.097 2545935.624 140438.8222 75959.1956 366573.6298 380131.2546 5350386.497 5342588.641 2186461.615 2293355.211 1561972.714 1581175.178 1058241.528 1121097.975 1747042.078 1484163.058 107404.0549 75673.0353 25503.38449 120006.8677 3738228.118 3426012.473 3561465.707 3692656.215
val-asn 17091430.18 19462230.41 5405843.829 5681619.555 21533947.41 21661134.63 4464490.484 4086745.525 10732525.19 9134479.204 8549295.179 9745465.193 29311798.69 25611082.97 20639073.96 20983081.76 21734365.86 21802182.55 10465326.42 9765306.12 19120567.59 21775105.53 11246784.58 9332303.167 8344505.121 8934801.609 12361956.1 13683100.14 10217780.7 9594393.654 146126.7886 44611.72338 72577.76914 60497.364 10972385.72 11436073.39 12590305.32 10583692.46
N-Nonanoylglycine 19618644.8 19794731.58 24805158.82 24095353.43 27206065.79 26613974.19 26301336.55 26922770.91 11042800.6 10455799.52 17921483.84 17857291.77 14682633.88 14113070.87 10785436.01 10980057.46 18900654.44 19423925.81 13231187.73 14944431.22 30212766.47 29967935.03 15057804.95 15335243.12 14720429.77 14694732.28 12672092.13 12689979.5 25613084.06 24495333.66 4095645.358 4179189.532 4575111.799 4905675.207 13260444.69 14476192.85 13359059.76 13630682.84
PEG n7 130942.1178 135674.9394 159359.8079 165392.1895 15711202.8 15231043.55 206818.7459 200232.971 33634002.24 28838141.3 176157.9512 192211.1944 174570.6398 177674.3931 204005.8468 214907.5295 199139.0909 201225.8624 181416.4561 185156.7672 266923.4835 275699.192 213008.4297 201575.3006 108524.7611 110139.9238 184711.8615 182449.2536 235510.5423 223725.8883 22397.26221 31760.78419 21257.53996 23726.97543 2332419.847 2298766.853 2281496.23 2340930.829
Thymine 18844523.4 18232962.67 13586699.7 13674445.11 20582110.97 22187461.7 8952613.012 9113221.731 16008693.03 14313410.85 18382992.4 17699191.13 26203094.73 25720505.44 15942615.49 15789071.23 23347889.63 23738017.54 13651011.97 14461428.98 24688993.04 25604890.2 29666916.2 27640526.9 12891544.15 12559110.75 25796703.46 26297492.29 22958375.78 21720073.18 31319.00259 28802.73004 389237.2577 370090.863 14986734.49 15596779.06 15777021.2 14953997.15
NP-003399 114778.0928 81187.91966 557838.5419 567244.615 100334.185 299085.8726 43973.33203 95200.75273 370908.2232 132930.4925 432237.7721 406115.0114 400283.0337 412546.587 263959.4863 254744.4696 329991.948 397097.1409 371389.2949 478399.0305 4661773.676 4791385.977 28476540.67 26582366.92 1207899.427 1227313.153 4040014.54 4008908.439 4590138.975 4014279.598 25898.72136 19628.26557 20636.07771 21643.23081 1865409.821 2071232.045 1945444.541 1901528.298
DL-Homoserine 15784006.55 15943770.05 23694669.57 25588339.75 26450790.33 23902523.93 23839582.35 24980489.44 26122397.52 23714676.64 16730995.78 15828021.55 22106736.18 21524331.65 15744763.28 14635904.16 21574193.55 22496890.54 24856169.21 26226234.91 20350605.51 20460518.82 28092589.23 25391108.78 28372562.26 28743683.62 23283956.94 24655186.03 14093655.06 15263742.59 2639563.777 553280.785 2103240.407 1508984.204 21958757.25 30002991.35 24433449.45 24030470.71
Otonecine 5683291 6442035.663 6201324.698 5021528.975 16857741.16 13875347.64 4781388.046 4745390.146 15090396.43 5184270.597 4986206.208 4476951.339 8687905.259 9692878.415 7636053.294 7753570.874 8606890.857 8940964.382 3472870.479 6564594.505 26363631.75 27507152.95 26060577.54 23015561.46 12344705.88 10706984.4 13964828.68 16078404.58 16009252.82 9281618.051 123922.3173 181432.2897 169406.62 102850.0456 8823243.517 9302725.863 7979893.023 9262667.515
Tris(2-chloroethyl) phosphate 1238071.47 1155705.54 227336.0667 196325.9486 244670.6036 210993.632 144594.5892 145070.982 285646.6879 212962.9184 430139.5312 395117.9379 275459.5672 307297.4372 379126.7569 284737.8536 233655.5996 207845.6138 347079.0576 315483.7648 5370519.264 5376395.653 6008881.115 6389235.407 12945146.37 13685598.81 3779057.655 3740785.659 29950831.62 29369611.38 103407.6288 66740.00362 47924.3645 40380.5416 1863513.788 2107431.233 1879479.284 1936909.292
NP-013176 201190.0086 206202.2285 205463.7242 270311.8065 17383223.77 17519469.16 619845.2464 199049.6074 31171068.77 27689833.7 250265.0027 197242.3838 450732.1526 375814.4316 198971.7007 209252.768 289173.2221 332018.6513 175739.965 179051.7059 565139.2082 281467.8316 216608.0004 185059.4368 108685.3805 110142.2902 178385.6538 180818.8543 683020.9525 614293.9955 23208.84612 19955.29964 20969.43787 30844.19905 2507440.009 2696844.347 2580173.047 2541528.111
2-(Diethoxymethyl)furan 25125502.88 28326418.06 19810822.91 20368386.8 4967268.989 22682627.02 9532422.972 10741913.09 21641687.56 17952814.12 11806647.3 12957599.33 18725627.09 15369610.23 12529315.55 12543631.05 7726635.888 10027564.47 11532894.79 10901115.06 20604550.05 21597697.73 19430945.28 19716088.58 22079724.81 21588685.22 20216976.98 20302803.05 21556310.12 17848932.73 2420600.991 2613699.664 2992161.408 3099897.202 13428234.05 13568664.06 13451963.91 13466707.64
Carvone 6533422.103 9715743.671 11427908.1 10203789.05 20136187.69 12838789.52 12317471.94 20128812.52 13223418.93 12574314.87 15292029.16 18694596.42 9065684.335 9624192.545 18351550.16 18325939.65 14405892.87 13108682.9 13361159.77 15535131.96 16093430.42 12820556.57 10305926.65 9721937.37 12409906.14 11350252.72 29058415.17 14389710.81 16639628.52 15904881.75 6388735.835 5115498.921 6096633.42 5726483.621 16293961.6 12527711.36 14508660.07 15600747.09
N-(2-Methylbutyl)-N'-(6-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazino}pyridin-3-yl)thiourea 5840823.696 5609168.077 3280419.619 3356633.479 9744868.69 10537818.54 1573145.772 1533106.585 14608277.97 12352942.5 13049661.59 14199689.77 6683206.735 6620527.545 3291911.433 3200575.738 6090558.425 6290562.141 4272855.923 4224851.202 15094550.59 16248942.43 26624848.52 27593343.77 5137397.074 4751247.916 12396035.54 11867696.72 9367060.88 9250417.469 41945.26128 21257.60765 44496.9234 45038.45449 5718637.218 6019514.101 5780671.468 5794257.209
Phenytoin 71680.74131 69830.29924 25179481.08 26235434.46 1727925.115 1610547.423 81572.84469 85430.86727 97705.75089 94687.00871 2800431.88 2931687.584 5683295.943 5082499.931 4095421.405 4224378.458 8712136.061 8286089.94 170988.4649 160541.8837 71339.01629 63566.64521 53588.58912 53209.05507 914152.573 762320.8538 8186967.696 8241523.381 85482.12322 84249.13946 36477.48283 36880.49049 48558.19778 74138.09274 1976639.143 1743949.027 1602009.209 2242252.485
PENTOTHAL 384972.2557 436255.0153 3338017.281 3243799.929 7374301.178 6959859.293 10187698.61 9932003.532 12453495.64 10446369.84 11086510.87 10886767.24 7379880.738 7816217.874 29333950.21 28306974.36 7540974.243 7501494.758 6667253.376 6447846.64 11240531.7 11496436.01 9653412.635 9497963.606 9096461.784 9096245.155 11615347.61 11147457.88 10370766.83 10547717.93 44712.51016 31669.26361 29624.46092 29246.24142 7241726.502 7520549.718 7197333.682 7343450.602
Cyclo(phenylalanyl-prolyl) 2465765.27 2469422.614 1119809.534 1264389.284 2895671.578 2974800.928 687520.425 521385.1393 2936932.551 2570166.452 1902175.251 1865466.27 4374589.029 4242368.561 2739270.609 2725679.203 1820499.761 1789536.89 1405989.964 1379864.943 25786707.79 25228002.44 2007198.35 1852570.971 3483715.878 3427858.118 4171135.033 4513829.132 1911043.067 1909660.029 145173.5722 36689.41635 30494.28339 40683.97004 2753109.499 2741323.269 2670102.115 2779646.504
Octodrine 9574689.211 10128398.6 12723700.54 11625476.21 8682228.822 9265544.991 7402781.498 8026288.447 11123281.3 11172567.23 10404233.92 10900086.76 5432743.227 5403650.29 8443560.858 9032221.841 3807641.024 4772333.632 7009202.529 7444962.199 10773314.85 11892718.8 8795619.908 9261221.707 15496646.91 13052020.37 8480138.698 10270831.81 9735461.773 8983405.688 1013272.457 2585513.973 1401144.191 2630320.962 26816097.87 24688074.9 25335985.63 26567020.38
Indole-3-acetaldehyde 24616381.44 25737137.75 11955473.6 11784820.49 18862273.52 19174585.68 13692301.23 13858920.07 19892905.75 17124959.88 20157069.87 19732830.19 20579370.67 20938811.14 18609737.15 18440410.79 20549628.79 20760009.83 17329480.35 16344696.45 25867816.48 25426965.1 20967923.65 19609911.78 13456379.3 13008605.98 22614776.67 22188966.04 22606683.18 19882244.64 28527.8705 28495.71063 30631.09227 29752.6105 16427424.97 17262237.59 16551311.82 16648985.83
CYCLO(-SER-TYR) 12178787.6 12923584.27 10811980.91 11459777.5 8229782.574 7835950.501 12186319.52 12463822.87 9620292.406 9108459.032 8499372.709 9002148.667 4431995.502 3936215.176 6737228.895 6848812.636 9869143.663 10116806.65 4637410.608 4627071.2 24193701.66 23778082.66 13149437.85 12749506.26 12263955.43 11799619.38 14404214.88 14502177.95 27800775.73 26386385.45 273875.1855 292056.19 22492.93548 272918.4539 8153723.037 7962232.539 7829488.388 8225410.445
N-(2-Amino-4-methylpentanoyl)glutamine 9069518.738 9746412.523 1262171.157 1454144.315 3112687.424 3880561.44 2235927.577 2408579.008 2453703.509 2044431.723 5055712.635 4921907.695 3554898.869 2943210.88 4064929.34 4906418.867 4453398.203 4696126.422 3022309.146 3255770.211 22173897.37 24497019.73 2778117.465 2525615.001 3049806.798 3367093.917 5314484.799 4873971.553 2287589.168 2071749.216 34187.779 38352.39787 42311.38046 46709.61658 3600269.534 3905153.895 4344405.406 3409969.147
epi-jasmonic acid 1708850.971 2186971.248 24513444.39 18129572.67 15512604.78 13666094.51 13640331.07 12064685.98 15416572.16 13434524.88 4115329.79 2416133.765 3229805.342 5756754.719 19662387.18 17869990.16 21754618.76 12938195.97 14678084.25 8974378.823 2792253.479 3523510.149 7875837.953 8725662.904 20443021.56 16374177.55 12827456.01 12753183.28 17826400.13 19761436.03 11756595.35 9222482.131 10308509.5 9610741.73 13150314.35 14996849.58 18744667.34 13558388.78
mebutamate 8931409.622 10513132.77 3163339.199 3089217.945 3846535.453 4523017.781 4955318.874 4724609.228 10851697.87 10678978.77 5758688.056 8275244.183 6465735.518 2750602.714 5545942.318 6552901.506 13653722.93 6689838.437 11927060.03 6642243.019 20804136.22 8109123.74 2772042.57 3006258.371 3341556.744 5204459.8 2135704.539 3759578.382 2444052.558 6330180.728 19838.28102 47279.12641 31778.23103 73508.49455 5659522.579 3675348.09 4377758.823 6055337.368
3-(propan-2-yl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione 1395033.744 1313453.137 649960.7665 666146.91 1392641.286 1539054.497 707069.1918 678814.132 1400674.604 1525268.693 1301510.743 1408685.468 1519607.782 1571332.552 1143044.177 1361418.535 1239712.563 1224614.009 1216947.132 1155923.771 24061439.85 25463141.33 2160103.176 1612670.105 2701128.667 2570152.823 3173170.449 4702612.813 1419860.419 1756460.567 21845.227 36054.07925 38417.14269 45602.40217 1997322.521 2038161.898 2011813.535 2005839.285
Methionyl-4-hydroxyproline 118665.185 125505.7812 10395860.94 10326001.43 11236808.95 11082462.62 5642356.749 6406737.266 13240354.76 11808432.54 10584362.15 9410341.621 19579108.64 17764164.02 13888859.72 12639018.99 22062936.11 23395317.08 12843791.97 12564934.87 10882165.73 10591945.52 21096259.67 20750084.48 11592658.31 12191372.88 15717387.79 14809543.31 25074143.05 20992860.72 190655.622 58970.75417 131238.6573 127834.7798 12960858.53 13321161.69 13522542.29 12962953.15
L-Dopa 15469287.1 16728097.09 9866396.149 9303369.257 13788096.08 13653623.99 10133639.45 6007552.403 12854857.16 12147852.51 10369576.41 11301468.55 10848790.02 11436566.69 8763822.928 8358847.629 13250812.85 10094085.27 10655359.58 17783810.59 21716377.52 22875990.63 17622661.32 17692907.47 10302269.46 12787659.51 19914534.22 18090138.78 16305467.57 11203830.43 54796.99232 64057.18182 70882.1545 80863.58509 11190344.27 9290268.43 10898198.2 10798382.68
Diaminopimelic acid 242061.0453 209407.6765 759117.9545 767352.5369 329658.656 350989.7615 247403.9547 489244.0949 231421.6022 203233.5462 647712.6352 505899.7561 2403273.62 2461427.293 199758.0417 176041.2848 1475257.649 1410113.668 2155204.794 2210448.307 13384109.47 13806740.8 16110547.73 15286544.12 24713026.6 25947706.24 3913198.669 3530820.834 14183221.86 13909703.36 82294.21663 23803.34757 32877.18423 33658.41501 3144599.165 3253103.898 3098676.358 3193631.147
thr-pro 3862646.353 3330543.199 2214087.406 1924251.184 2944572.836 2833412.253 1386510.834 1026047.636 1768051.033 1465854.443 1414956.204 2140444.68 2708151.194 1315789.188 1294673.188 1118353.736 3575380 2760922.894 2039863.944 1753057.043 23643775.23 22698095.27 14348119.88 13744007.25 8980874.937 7110363.486 4863250.711 5094569.996 11103827.67 6949249.681 42366.49419 48690.61469 81419.06716 92889.59464 2770514.299 3118219.421 2858449.33 2839649.293
L-gamma-Glutamyl-L-methionine 21768010.56 20401883.35 342886.6943 390291.9594 22540690.18 20546585.66 296170.6591 370146.1595 16292029.3 12922567.07 14638057.73 11756483.5 19599763.22 19200308.21 18320359.58 22884410.51 18481357.61 16106348.74 17042090.16 14925860.75 19598697.8 22955203.99 16285200.67 19824358.73 10732729.28 9390792.382 23392254.7 21434228.22 25120578.31 21870588.72 85482.86876 81757.15296 80578.04581 75560.59692 10789127.9 16919783.97 16340507.23 11494702.61
1,2-Cyclohexadione 9541571.966 10460473.28 10572578.64 10980497.91 7816628.517 9254524.418 9469873.566 9330990.164 8711989.052 6929213.685 8379602.959 8694605.973 8688287.726 6990859.127 7821137.153 6718785.819 26430165.89 25945398.02 9741526.798 10124752.4 5916395.686 7281048.592 7382281.297 10085095.67 7803866.225 8492592.378 9256089.553 9214381.406 8559225.819 8322970.526 8428788.526 7787210.632 8112487.344 7922973.113 6673591.718 8242826.695 8099849.854 6719886.694
1-(4-Amino-4-carboxybutanoyl)-2-piperidinecarboxylic acid 426132.0437 624905.773 231965.1062 221114.1136 314165.3348 313672.1001 1089121.901 1146150.355 313197.1234 295126.8568 275904.9187 280381.4343 343801.2182 290089.4451 332853.6945 450473.869 300369.9082 303762.8006 442988.0272 436140.3978 2128820.51 2406545.395 487732.9564 340371.6161 252112.8906 405125.9866 24265513.67 25664311.29 263285.9368 268458.6337 70500.78247 77047.48098 86452.10295 87943.80405 1887225.737 1901170.798 1951493.182 1868582.792
NP-021797 9577968.399 9607918.808 17809706.77 17281144.69 10573397.19 10749919.17 25240396.06 24664409.52 797814.0198 575706.6336 12365577.33 13133889.44 6203605.809 6578171.121 1092328.463 1119600.844 7798799.95 8098470.737 6401943.98 6857676.367 7287910.604 7213213.165 432128.4811 332764.4946 767444.7244 709672.5064 473242.5536 423493.4208 10208242.13 10083023.6 58906.55648 58356.24587 70612.73522 56933.33988 4914314.277 4671816.425 4675390.764 4929837.259
3-Indoleacetamide 24583039.15 26665296.19 19012696.37 19917147.16 17555639.91 17845063.87 15728689.6 15195297.14 19337104.57 16577201.02 18120074.43 21289357.34 20057786.12 18864769.98 17668648.92 18652245.81 18816977.72 17910288.74 18316198.2 18149700.08 23769788.48 24288413.17 18508616.71 23048428.59 15018484.07 14309896.21 23014013.34 21433052.91 23053802.04 21366726.06 231406.2516 213352.3722 191682.905 155937.5957 16803597.02 18477792.29 17859487.73 17146569.93
lentiginosine 6447089.544 6493504.654 5523882.727 5701533.861 3165231.237 2834624.169 1233479.751 1343880.714 2683845.466 2343889.733 3211776.084 4070806.538 2699696.373 2786449.113 1565322.636 1734105.444 2263212.573 2390261.693 2763157.021 2523856.54 21578458.77 21988504.12 18819485.01 16575729.4 15909487.23 15644465.13 17460064.7 17673960.4 25683003.59 24233580.78 240694.1189 192110.5474 196455.5459 198271.5481 5318973.579 5766387.84 5398651.942 5436360.562
(2S,4S)-4-Amino-2-hydroxy-2-methylpentanedioic acid 7188209.526 6786158.372 2647039.723 3159491.783 6281823.799 6154303.515 2490038.15 2437302.28 4833001.546 4489258.038 20541036.01 20029918.29 24487316.05 24562967.4 17008217.7 16786467.2 22306397.5 21886198.45 16994336.17 16916217.83 10839503.36 8511780.957 9526788.4 8749426.876 3206787.997 3243376.481 6406922.643 6900039.742 7373372.304 6906276.175 280316.8569 281731.8826 58069.18353 58218.20425 8742882.389 8652999.727 8068944.213 8917017.471
3,4-Methylenedioxyamphetamine 5708182.06 5484014.393 7557983.494 8338940.916 11044942.19 11227131.92 5951255.127 3353501.445 9595737.119 8093296.607 12406191.53 12131150.23 12005560.32 12241142.93 9189608.579 9552955.331 12012512.05 12801323.96 14198868.66 13428221.61 11061157.34 11047620.66 14662003.24 14101517.36 10988526.75 11088160.14 12337890.79 12210507.28 14353593.49 14160319.63 2834410.708 3199501.383 3758167.354 4748101.761 18813769.53 13359706.43 15667373.88 19381842.06
Gly-Phe 12720636.71 13607274.25 3611627.119 3620952.187 9363135.272 9800218.054 4257697.024 3989619.259 6997721.012 5873099.789 6627381.069 6699185.99 9190198.393 9136429.973 6014319.518 5901842.834 6980540.607 6656699.396 5132145.07 4945858.229 24068392.23 23533473.88 6368790.31 7113241.498 5688349.526 5459763.189 7738342.249 8654680.606 8107978.76 7896661.297 464073.0254 430434.7059 425810.4552 455119.2369 6277144.809 6106683.274 6043349.875 6295910.952
3477 15563650.7 16255974.07 8905566.868 9414989.635 14518196.58 16420560.32 8416131.37 7160712.331 14909660.54 14681750.36 15195386.6 12458342.15 13604336.64 13710887.43 11204581.71 11807789.06 13158910.24 13433028.16 15234529.39 13869813.93 19317957.89 19158232.34 23371470.48 22345365.65 11968334.39 10781287.06 21259757.37 19022302.75 12968027.57 16009468.25 34075.59396 35539.53393 41822.66388 41778.47989 11199953.64 9037467.991 9200475.538 11274674.82
glu-tyr 10210697.04 11468228.87 4727269.883 4448801.78 8267053.205 8526556.757 4526876.95 4216518.431 6400177.23 5799456.553 6066211.569 6051146.643 6847655.585 7267633.547 7190262.49 6468423.778 8642695.503 6849012.898 5689478.069 5030128.055 23005498.38 21125277.17 16847067.71 15862906.16 7122841.343 7800696.836 13056220.78 12429774.76 13495587.24 13068150.41 34753.65427 33882.96865 37282.82985 39285.49713 7575596.951 8563566.077 8580847.212 7550430.45
5-Ethyl-4-hydroxy-3(2H)-furanone 5232441.095 5316337.019 6378422.368 7763195.446 7975334.057 8683506.173 3655351.632 3548708.666 5155970.589 4412337.174 7763766.71 10960509.93 12123115.2 9644250.827 5342295.816 5090813.506 14213739.8 14399541.94 10662136.96 11028021.63 14116492.02 15760067.27 22131988.76 23337409.24 8480950.756 2194770.472 17604948.2 18126418.78 13794894.91 13607470.65 137124.4604 981548.4103 103382.1274 49137.68844 10937090.33 12710663.63 11566759.75 11283649.56
5-Heptyl-2-oxotetrahydro-3-furancarboxylic acid 12706568.69 15000875.57 13536097.84 13571275.85 16754242.18 16938202.65 11709891.16 10827205.27 19900013.12 17104470.31 17181591.3 19530552.21 13871500.51 15661838.99 19946949.89 19753174.98 20821665.78 19580905.07 20322629.6 22396608.58 16904238.76 15966256.24 17565050.72 15692064.05 10095190.91 9620006.442 21774331.28 18579358.43 22763727.51 19368188.42 272268.0254 405722.5686 401676.7285 544457.9382 3658795.242 4866118.641 5650161.979 2956919.889
Phenylalanylproline 21230653.46 20669680.96 5983129.289 5692879.371 13953446.95 12708008.98 5626225.287 5506783.945 12898434.8 9427211.414 10410591.56 9708811.808 14875023.5 14002837.15 7878845.02 7919281.425 10967943.26 10954094.55 10782073.17 9229244.85 20603809.55 22952661.62 8103245.749 9200927.365 6945439.981 6243760.275 7593962.703 12967589.36 8560580.291 11319307.92 216784.6321 191950.3386 226277.0387 232822.721 8144490.452 10041194.2 7447871.252 8966476.079
5,6-Dihydrothymidine 24039162.47 23685692.2 9801242.999 10523776.9 10881638.51 13070195.19 3881051.448 6339653.871 13441405.98 9969838.853 9260467.674 16389331.71 13906322.58 11110035.31 6749541.288 6722408.787 10210900.96 7756497.625 6759033.633 11877345.59 13462223.42 14990815.74 16675647.27 14217621.29 13110134.66 14469524.47 4778329.969 3720694.001 5328348.655 14492697.91 116955.7861 129020.808 157050.3981 102875.9673 7149422.215 7572872.347 10250119.64 6442042.09
Benzyl butyl phthalate 7617819.074 7845943.282 1221283.96 1006210.935 5263703.337 4543684.073 12525836.38 11827380.46 2740588.751 2214860.882 2073221.562 2001989.635 11045973.59 12342899.02 2673494.577 2338559.868 3965188.059 3841580.338 4148117.589 4219361.384 22822918.76 23071291.54 7104253.891 7036813.01 20820452.48 19766595.27 10735814.65 10941227.03 4029115.568 3959337.281 71769.29713 83990.09637 66803.8875 60080.04757 5444885.863 7398022.436 5845342.212 5948802.845
N-Acetylvaline 5442519.362 4035630.007 13508984.77 14989600.99 8777042.677 8519601.159 3452590.38 3333655.564 5255392.416 4057189.666 7923136.434 8688970.932 7314760.084 6273687.163 5489000.96 4094435.044 15620776.46 16674943.19 8447132.847 7632583.492 11057248.44 9325760.186 23009082 20988699.29 5538953.097 6934766.295 13271124.33 13579093.19 11590928.99 10290997.3 344759.8194 41961.74373 343413.5129 45487.25975 6519364.032 6346174.815 5847337.7 6675068.205
2-deoxy-D-gluconic acid 18020768.89 18407959.76 16211507.22 17365606.64 18455439.91 17703153.55 21758386 23379420.83 24304060.36 14247754.35 13978267.11 14873212.81 15596363.69 16043230.2 19480005.01 18087964.26 14161680.98 13799341.54 17947692.79 18612749.4 14238802.06 16044086.5 10698196.7 9265701.891 21297508.49 20128225.46 18066865.53 17934809.62 17476965.64 13414012.75 271009.412 143830.9064 142498.4296 200991.2645 19501355.39 18903223.16 19961636.32 19167685.36
1-Piperideine 6001920.805 7744561.339 3868478.003 2656349.463 7403703.55 5802890.612 7547400.712 5202711.796 10297428.07 5008135.28 9777292.922 12485177.57 19060935.95 10993480.17 9250790.427 4042431.099 10313895.84 5358089.449 6342646.085 8143637.992 18203571.15 16399617.72 24840052.63 15004085.74 8556164.968 5850456.226 9075116.414 15035293.4 8096998.078 9750816.768 4166158.554 3642899.377 3180683.202 2857237.336 11008406.62 8239885.338 7074148.003 10090937.11
(2S,8R)-8-hydroxy-2-[(1S)-1-hydroxyheptyl]-3,4,5,6,7,8-hexahydro-2H-1-benzopyran-5-one 135144.2183 229500.4663 2508282.944 2686884.109 1193707.29 1308868.178 131920.2086 200515.3376 113488.074 207091.1493 546141.6416 700551.8567 996021.6343 1055329.101 164356.6364 283237.7995 1125080.297 911736.8294 807980.0852 790552.5909 5032961.388 5148676.426 21960873.07 20072784.96 1883437.656 1903623.409 4708245.537 4783374.147 8412734.07 7605915.883 97366.35693 154611.7122 196678.5274 56294.23252 1961939.451 2186052.183 2097643.803 1983077.268
5-(N,N-Dimethylcarbamimidamido)-2-oxopentanoic acid 8660280.844 17668345.14 6886873.02 7305723.154 15954449.86 18524385.97 4763747.595 4383437.651 5978085.362 7543845.483 17420544.96 16093715.03 11211141.74 10222637.22 6005180.759 13217282.61 12819207.58 11502326.8 7505042.266 5151067.303 7576016.584 10952859.28 8718999.785 16510894.93 6606022.932 6850068.712 14796369.73 15631571.84 8691907.784 13976815.67 106272.5749 95050.34292 90647.91799 176421.0913 9874490.86 5132973.196 10329744.15 8686416.433
Isoputreanine 8175766.51 9090272.624 7990506.898 8993319.785 6307217.654 7113949.91 8457391.895 10784627.88 25204571 23730040.37 9224748.16 8814244.317 15511604 18061553.54 4799020.016 5499029.946 5302558.797 4288281.717 6036965.131 7182153.614 17914179.87 18694640.98 12571402.11 16348188.4 14599751.51 15475409 6623124.326 7433105.194 13616035.61 14187720.32 295377.8232 267992.9909 240678.6514 252346.8584 8247181.837 8554535.959 7837094.916 8485819.564
Benzaldehyde 16268918.17 18532721.14 7287590.221 8466991.245 13871134.6 16314771.88 6850714.257 6977790.745 11945362.35 10925042.15 11203081.61 11540018.05 15391414.44 13873198.4 10888782.45 9309213.687 12574374.57 14677515.68 10991555.94 10670565.74 22352371.67 21348152.92 15978899.02 15298575.05 10124726.41 8938819.449 18377595.31 19074994.36 16352628 12795486.49 65448.28762 65327.66528 68987.45269 267101.619 9099276.462 15498077.72 10687790.75 10692753.17
NP-013663 139358.8584 247911.8481 1521916.569 1435329.383 663396.635 777419.744 99517.74715 96228.07566 223703.8553 176099.1455 132360.8432 135975.2943 1020848.725 1058561.52 126440.9454 141484.0359 187434.0842 152282.4348 345203.2569 356011.6094 3772491.352 3917596.346 21760336.97 19992108.02 2065154.244 1966699.751 6271456.609 6016804.515 8113899.993 7958571.782 42041.17103 43524.52053 39824.69829 42347.21712 1952301.805 1975167.202 1859253.576 1990798.517
1,1,6-Trimethyl-1,2-dihydronaphthalene 2884889.719 11525144.62 254082.3322 11783862.3 418745.8723 20247444.89 18605727.9 3872033.915 7857356.933 1718276.672 349079.086 2752293.744 19510126.74 13190204.21 17675233.07 9343178.124 9307456.043 12835869.06 10245621.76 9223964.889 11423162.21 22406850.81 10277647.95 1799637.951 8900797.009 254338.5986 3472696.657 317227.6613 328171.3251 16017293.13 235348.6279 203328.8841 198249.1659 191840.3013 4164909.49 271263.2798 241410.644 4164909.49
Proline 12051708.01 12063973.89 13355620.69 15515152.08 12020539.43 12292723.83 8018845.019 8034456.688 12422679.95 10523045.9 14071188.41 13294714.66 11137734.44 11507180.72 11451454.04 11227824.8 11875419.14 12816522.41 12134519.21 11885488.62 21198845.47 16203838.59 14961005.01 15521304.66 8388474.634 8746584.313 13708413.9 14019989.07 18468950.53 13291818.63 411605.3758 804840.0204 962714.4927 41458.67342 3030366.605 3073565.857 2926641.689 3078526.643
2',4-Dihydroxychalcone 10016463.91 10408927.99 3156798.309 3105858.676 18670715.13 16698364.32 2502759.98 2419274.596 10697967.07 8524054.101 14760035.3 15004006.78 21106044.99 20274365.47 7415458.298 6970290.188 14214817.58 13888403.11 13431375.59 13007213.38 10881568.61 10627544.8 13189558.55 11733322.26 3245574.354 3075245.943 10802159.13 10396280.6 9329486.28 8102239.406 149611.3647 157501.4878 174126.5488 199706.0461 10457150 12509229.08 11130986.24 10853863.2
10-oxo-8-decenoic acid 8126132.597 8797810.35 5036255.626 9454691.224 20915195.67 22354674.39 4236021.013 3906038.745 7320824.907 5516361.604 8847511.428 8792160.351 11033629.05 7439118.66 10418912.87 11473988.67 10953026.1 10846224.64 4752524.813 2104302.712 17965011.73 10252884.23 20215155.58 20270440.58 7497278.565 10345400.22 13916772.29 10788913.33 6601882.264 7980748.91 2657415.469 2458492.032 2097467.756 5351857.291 8274780.258 5781929.253 5978532.099 7867058.133
3-Hydroxy-2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one 7255629.407 7338182.935 3110959.349 3142613.51 7398905.779 6654494.899 3139641.512 3121710.375 5858510.426 4329641.559 16401331 16574887.22 23742977.85 23170111.21 8949198.045 9020512.926 17725553.47 16840165.23 12316441.33 12825096.89 11875058.73 10922556.8 11751692.96 10672128.62 3305396.829 3489008.013 8096193.463 8028420.092 8245182.238 7894608.093 163167.903 28896.10945 25796.81338 41918.6466 8726798.392 8791037.001 8816250.484 8729752.929
Bialaphos 1081336.472 586570.8358 767249.3594 640043.2254 2296814.777 2046630.374 704250.7335 681291.536 907788.9833 748012.0564 1388524.45 1005548.707 4963140.82 3973791.791 2237733.436 2026618.504 6514938.899 6615656.527 2149301.917 2292523.921 15778235.61 17204119.1 19518157.33 18966232.36 3159468.182 2310588.312 7766427.189 5907414.923 4690021.386 4654717.654 30821.15273 39795.64437 46511.12269 50198.17295 6394668.726 6716879.152 7434949.494 6002944.315
8-Amino-7-oxononanoic acid 404599.037 104145.9742 5450936.451 5185086.405 3579439.085 4252546.892 4029362.338 4169050.498 8964533.301 9624682.724 5805854.674 5669548.172 8072153.258 6331228.77 9224116.045 9409329.533 5759527.684 6363250.228 5128810.852 5262629.2 16875398.63 19301008.3 20583875.53 19754021.69 9276424.621 9370741.578 12164644.01 12018754.13 20052638.61 19103247.3 329893.5512 319767.247 393604.5892 361473.3909 6553999.56 7108814.553 7153162.941 6501274.674
Pyridoxamine 5'-phospate 10811628.79 11072253.05 14257887.05 13438059.45 14724384.69 13189380.48 10407007.92 10279639.39 11477766.53 13184058.54 14007750.3 13981095.33 18500335.1 17770995.91 11920424.35 11012252.29 17701840.41 21339490.22 18942979.12 18516400.44 15948522.94 16348295.91 17760075.6 17730184.2 16380541.02 17547276.57 16112433.99 13998908.5 13564994.97 17549899.67 858063.5405 513986.5031 430609.4813 531838.6021 17345199.71 14407899.43 18023688.94 16164218.3
Sodium [dodecanoyl(methyl)amino]acetate 2085469.394 2442605.896 1857836.116 1903765.192 325686.8595 696049.8191 314209.8433 160407.698 694771.869 485914.546 3120608.908 3561800.412 2858305.249 2722605.178 2510989.525 2371189.94 1032683.383 1124941.242 2672701.29 2552067.574 5407350.713 5566446.484 290981.6619 212157.3927 1546343.529 1395696.165 1282978.763 1159540.892 590580.9736 610693.226 134746.0564 100492.2802 114513.7085 110071.2376 16478138.8 20916646.94 18518960.6 17096926.75
(5-Benzyl-3,6-dioxo-2-piperazinyl)acetic acid 9671381.8 17858080.82 3494022.921 3784308.497 7283405.376 7115769.937 5680606.306 5807372.955 11028557.6 9529925.278 4335971.405 7858026.948 4332514.921 6281976.648 3235047.606 3446866.679 6239449.064 4584230.36 3637032.166 5318647.687 21936491.97 19449018.59 8066176.783 10354255.42 5826212.271 5056527.415 6776584.306 11717831.44 3976699.445 6273246.685 186749.7223 114902.051 117225.6649 129593.0246 4145202.313 4120952.965 4379707.751 4073736.655
Troxipide 20119890.31 19918517.21 3271115.42 3332330.838 6260280.751 6038171.151 6864117.592 6627752.157 3533045.828 3113017.376 13361856.41 13766034.21 10475515.13 10535100.53 16632866.15 17314522.59 11488031.42 11476325.73 7776803.86 7567980.106 7608732.684 7442768.116 5166378.206 5881753.361 4688189.491 4857792.845 4251404.297 4759267.065 3481023.783 3238630.033 25442.0778 34612.8571 44491.06055 26700.84674 7582020.97 7276437.029 7567561.603 7492471.978
1-Deoxynojirimycin 1045643.121 1283347.371 963708.3762 993794.5079 1192074.403 1446429.566 888894.889 1040000.768 1958301.689 1293828.222 1174219.869 1181160.62 1213856.93 1236203.13 1194190.708 1164656.099 1605989.131 1501093.271 1477381.062 1589912.694 1186185.274 2073703.122 1774339.787 1263201.816 1086832.168 1068800.144 22010557.83 15224397.73 1459878.165 1350636.097 41128.77589 157505.6435 185299.4149 645319.3213 902921.1936 1220341.749 1220341.749 2517056.447
DL-Ala-DL-Phe 19922358.97 19793475.5 3749541.801 3794134.457 9549285.506 9691597.31 4821394.19 4684208.482 7472793.721 6144767.691 16976483.09 18600247.55 12503650.86 12803023.42 10656934.61 10357751.86 15007789.92 16072901.68 12053675.26 12078813.79 17364585.27 17280149.11 11771454.69 11258734.02 6886503.349 6857400.35 10417946.19 10173734.74 9012181.171 8405690.618 235156.7215 258874.7455 255911.3765 31254.80387 8946212.975 8568545.391 8680903.124 8915551.557
3-Mercaptohexanol 8118421.219 7317983.853 1456759.738 1519541.78 5254564.459 6115245.164 2460878.777 2232957.22 4573285.722 4705673.889 5153159.658 4149001.894 7055249.118 5562810.265 5673499.142 5824848.44 7942437.425 7991574.924 6247651.495 6745490.307 16595869.57 17867002.19 4683840.011 3942546.228 3703365.222 3737475.592 5704703.154 5141433.379 5238787.975 4888785.115 40606.00603 47471.684 58254.16489 71546.40628 3657942.701 4178627.722 3936292.045 3650474.335
(1S,4S,5R,9R,13S)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0Âa,Âaâ°.0â´,âa]hexadec-10-ene-5-carboxylic acid 781447.4459 867066.8342 2243744.976 2270569.839 512621.21 466503.2771 147201.1631 144217.5091 577163.4018 455008.0419 722133.5032 606007.6387 319916.2982 225100.6447 368348.7677 403998.5456 125203.6974 115195.4402 167798.1633 238898.573 6453134.507 6941131.022 19856769.5 20176207.65 3520168.584 3703361.059 4549263.42 4347008.056 6103675.462 5505811.931 117495.2586 84955.95291 135091.7789 91393.2747 1816266.04 1993548.155 1953378.486 1824958.483
thiouridine 10048792.34 10649602.76 3070775.704 3377628.268 13633474.48 13312843.69 1434282.194 1822124.26 6272729.872 5948810.051 3206230.392 3165612.266 6160661.085 6912909.823 1573095.165 1340123.054 9881227.045 8505896.78 4292196.927 4365142.073 10463013.69 12967529.99 20050948.48 18957683.87 5034473.268 5877929.194 8887155.875 9633202.055 6356313.655 6823688.274 27931.88227 27971.28263 31756.93148 28495.06647 4387944.991 4639011.913 4705222.039 4366158.308
(2S)-3-Hydroxy-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)propanoic acid (non-preferred name) 5138057.939 4911919.165 6017126.497 6044885.823 7285250.772 7766104.406 5205782.243 6485331.824 5216287.566 3356159.126 5222359.725 5310493.77 12033869.16 11783447.69 5074256.865 4854484.586 12789600.55 12793231.86 8581677.988 9176910.42 14905763.45 15460495.95 19477213.92 15582126.12 13548766.43 13366569.86 14175730.57 12960939.39 10875574.67 7975519.962 258916.2177 91420.61063 127378.0126 184579.116 8910413.532 9434637.306 9139204.165 8986392.522
Benzil 15455595.5 16434551.94 11656192.81 11099470.92 15078130.25 14864606.56 9126229.995 9845807.905 14266526.02 12372677.65 19152871.43 18084412.73 16950022.95 19841085.87 19670425.33 19528982.41 17348162.21 15990973.79 18397195.02 17879483.51 14246665.48 14551528.55 15525965.15 14647971.97 8211732.116 7808167.385 13148056.69 11911118.77 18426559.59 16887673.42 161795.6259 122016.2453 104672.8618 100115.771 11390276.68 14065783.32 15253574.14 11301571.49
MFCD00070502 13161272.7 17694229.45 10117112.93 9863931.262 16480475.47 18114426.34 5221870.145 5206318.284 11307630.05 8283444.12 17501980.24 17354807.95 17445413.88 14319188.08 9612734.217 9207414.59 17863524.24 20766712.59 20121266.98 16592804.46 15040221.51 16809603.21 17008236.29 18499898.48 8069737.61 7738704.458 15076013.02 13305060.3 18855512.58 12521724.6 872621.3998 984191.7561 867190.5099 1006240.093 9532185.663 15265490.55 10584646.25 11004432.09
2-hydroxysebacic acid 1287176.529 1318849.657 3765990.493 3852048.722 1605932.261 1769900.996 1144691.877 1125509.428 856253.996 688311.0169 909280.505 957337.0898 565140.9099 494877.2864 714193.3986 746982.7944 1653395.313 1555629.613 736371.8191 767648.4775 8167552.407 8443259.871 19637795.54 18146599.32 5196676.342 5058534.734 8567653.005 9226816.884 3357245.953 3099724.991 103152.8423 478950.2567 77252.89763 472933.565 2319877.078 2632824.002 2419548.504 2394033.787
Formylkynurenine 18107589.34 20040867.09 9999733.599 10033567.35 15172127.29 15414157.52 11210185.58 11340253.88 14795055.49 14104094.16 16425943.07 15668664.22 17271251.89 16364334.71 13853143.49 14437525.2 15280430.73 13719834.3 12617566.15 12195492.24 18421748.7 19064298.09 14266825.47 15008575.95 10820512.92 10370240.57 17299258.83 16725236.89 15248115.35 15825700.75 61978.98969 58191.48528 59058.2818 54048.60133 13156564.01 13430532.63 13895563.08 13050104
4-Hydroxyprolylleucine 14638508.53 19618029.44 7254953.006 7100047.377 15701204.23 19634662.96 8375553.632 10100363.35 17064772.62 16182368.61 13496128.93 10542537.83 12969202.15 16271017.05 5034459.979 5010530.762 4386629.685 8584596.409 5570138.195 8053397.308 19651876.18 21183355.51 15731084.94 15408291.85 7383073.495 10230943.28 15987529.52 14551243.84 14018201.14 10799261.37 160810.4407 137761.7805 118442.9919 99716.11698 13118440.28 7019491.599 8249175.224 11557930.96
Leu-Leu 16529585.7 16327916.92 4999713.042 5135149.431 11356814.39 11038066.58 6399006.867 6602774.415 10071756.11 8562464.046 17314808.83 17638593.17 18168647.92 17461144.33 13121534.46 12571169.99 19340261.92 20458143.61 15174611.76 15764452.01 13567980.02 13547413.13 13631868.92 13391783.2 8149666.867 8476445.304 12501285.32 12844417 12084005.66 10804339.31 48582.55099 23597.96702 25568.98891 28196.2796 10392897.97 9924721.134 9932534.668 10417507.76
Monobutyl phthalate 19104570.56 18809493.59 4429494.563 5025432.277 8668179.238 8236710.524 2945266.782 3105146.832 6042985.749 5233104.317 7068128.05 7770162.283 4878037.892 5319207.419 8026508.963 7134827.918 3603504.405 4198629.393 7446848.821 7233339.895 10125167.73 10105688.73 8161115.869 7917228.484 15963072.94 16140259.09 6215707.443 7354499.523 6229568.609 5856473.907 868370.4435 272711.2113 553229.7081 704270.821 6350093.336 7135017.633 6596496.522 6541108.576
DL-a-Aminocaprylic acid 2489607.578 2356249.491 2151286.832 2281832.965 17676032.6 19096816.55 537012.2452 604880.7711 10732613.68 6752999.691 4022752.854 3619324.838 2099339.017 2645445.377 855593.3327 772374.9055 3305503.256 3095981.579 5318415.956 3687115.073 3789919.862 3736777.239 6480072.607 9904895.44 2259955.549 2034030.808 6017373.954 6635217.298 5328711.633 5379146.422 24233.18001 34767.1167 41278.26674 76646.90847 4182513.296 3288769.18 3565703.441 4174207.214
metharbital 666992.3965 579643.9394 662223.5113 572843.0446 614732.7004 677473.4612 479593.6093 377658.8812 660565.3051 633458.0457 587485.3674 628949.3571 773897.4032 805520.2388 506386.4808 692244.689 918837.6622 1065396.83 806879.0363 647024.4695 17283504.88 16212447.04 1436460.353 1737092.064 1972258.872 1988704.045 2029133.602 1982117.999 1338573.494 1304269.948 75496.29891 80021.13105 85958.48389 90382.14372 1214672.832 1316150.836 1304325.551 1215817.297
PEG n6 59583.76411 78589.64747 37004.50618 38936.89303 8581814.387 8972467.52 87494.64742 41511.78368 19058955.63 15662030.96 70940.13464 58385.5493 52838.0437 65788.98746 80752.4592 58272.26888 65329.97712 109094.6603 58872.77722 59338.78669 60138.66073 63701.62056 52477.09487 46948.37596 42666.60795 43226.31802 52321.38407 53082.77343 52540.64617 48390.40511 22680.34262 20116.25771 22216.74673 23568.50491 1170773.947 1239944.486 1202890.211 1182046.871
Cysteinylglycine 6874969.829 3326994.287 3752196.772 3722739.559 5066654.067 4950362.171 5935731.034 6316668.927 10880018.23 7182515.635 13863355.82 11907723.89 4221065.591 9463120.223 14369761.1 14434046.67 13149430.55 13486851.46 20473496.05 16875952.28 4747235.895 7688694.777 11511841.88 6224105.765 8307550.368 9366798.545 8555034.051 7505090.737 6281801.181 6828454.597 50662.23748 124384.2516 48848.30973 198329.4057 3369790.763 6781158.338 3511960.476 4254936.123
FAD 9275710.25 11870094.57 5334511.952 5612383.423 8817702.02 10111813.03 4556565.805 4300279.76 9479828.947 8571294.393 6501529.629 7197053.19 7810381.878 7029449.184 7045308.071 6963614.921 7871840.989 8002643.035 8508642.194 8147478.529 14706375.3 8820277.228 10025562.8 10783795.85 6541703.13 6564363.555 9501193.06 10428722.71 9629827.947 10601258.87 47209.07582 56442.95131 63164.93685 81339.67322 5610840.59 6640132.712 6263825.041 5507854.524
(E,E)-2,4-Dodecadienal 11790639.76 12276401.01 16507629.95 15685371.62 17571503.81 17425780.47 16900331.48 17173232.21 1403612.596 1136975.49 9226306.666 9434328.811 7870351.295 8002035.633 1376808.734 1329684.32 10138316.5 9738407.291 8116956.071 8706574.923 14060377.41 14558105.31 1160360.95 1104146.889 956166.016 995123.0576 785084.3738 794915.5768 14266388.6 13446450.64 233062.2035 282854.9189 298429.9519 337822.7749 5932706.302 5268033.861 5596198.005 5840729.323
Sebacic acid 13667316.8 12723307.61 8791543.495 13088290.5 8995735.377 9360370.528 11869963.78 9285475.17 6172254.247 4666312.789 8515542.665 10464550.33 12546450.57 8745076.412 4028766.134 5350374.109 7704848.334 5753006.633 3325302.469 3354449.235 20880528.46 12085690.02 12803996.69 12900598.78 12554354.39 14816810.41 13978269.66 11147175.42 8901572.181 10226516.27 1249259.653 879738.9025 761406.5545 513949.338 7353238.36 6603738.499 7062143.592 7106224.89
Dicyclohexylamine 8078889 7658577.742 7535803.596 6703351.551 2037648.891 1841740.588 2197308.257 2248940.899 2252429.938 1783032.092 16293414.23 15155770.26 1748918.893 1709407.031 394682.4279 500219.8801 3503468.849 3433011.185 4229977.513 4070651.268 1639456.965 1478506.899 1439943.478 1231290.276 1495761.002 1378811.843 1095098.859 1136538.039 924211.0495 773135.6703 150888.7956 156525.3092 162382.7238 130022.9657 2831878.838 2623524.479 2659121.718 2824361.91
Crotamiton 10870693.82 11685783.28 7170829.705 7562021.061 12870196.62 11695910.91 6331812.53 6499611.066 10932602.48 8412367.678 11679141.55 11486474.31 11520900.8 11411002.02 8295703.984 7644044.17 10785085.94 9770072.96 9344033.529 9140926.896 14849032.19 15077201.42 16871791.83 16193851.35 5797027.947 5809905.33 13897498.63 12665505.79 14860700.21 13594561.59 426767.8192 662749.7445 627692.7719 585910.8832 2427574.51 2987841.582 2776783.011 2498214.556
Maleamic acid 17780338.35 16787384.82 9416466.924 9550551.003 15892144.1 14935614.46 12643574.52 13439080.4 16720622.56 9527553.4 12773216.27 14181502.19 13342019.97 11006345.87 5933158.153 9825527.997 7601615.969 10307080.71 8105543.331 10441952.49 14290592.11 15621182.93 11174848.82 9819558.214 16128917.05 12055631.2 16187269.99 13545378.33 11563491.58 9920111.04 673657.699 3057839.813 3035929.638 2791691.863 14762807.92 10528906.17 15626839.26 13088719.29
Isovalerylglutamic acid 6274965.016 6104845.594 4898646.426 5030079.641 6762229.357 5027156.194 4544610.442 5651429.205 6766746.196 6142248.634 3822625.239 3779158.187 3382073.971 2811424.365 7868317.427 8312315.431 7601584.899 7374425.153 6305049.497 6501465.083 7797459.095 7582806.277 12740381.7 15356213.21 5872765.833 5957324.864 10415494.16 9963969.91 10346389.65 7944888.698 42636.61617 59407.18655 34532.58793 64618.29793 5897565.403 4670865.741 4916741.667 6033499.608
1,2-Benzoquinone 1267672.19 1349154.38 1426445.671 1547928.921 1556887.201 1626979.259 384509.1846 459526.1402 587324.6248 505527.5362 2967205.109 3620942.609 3935604.239 4023528.337 987613.9928 896359.2551 5737562.54 5079255.083 1577119.418 1562746.709 6710326.114 8261248.501 16317524.15 17266160.41 5383298.033 5034164.899 5314044.696 4920321.354 9893439.276 7972682.208 62182.49471 57147.70833 371478.6626 55706.08661 2805970.375 3013643.313 3132886.583 2785325.588
UV9702000 4663156.957 4821174.272 836621.1882 1717506.43 2688633.862 1435943.167 538655.4829 705246.7759 4944761.974 4106534.518 6925588.075 8409587.714 18985100.52 17438020.11 5023507.616 6651348.317 11281994.86 13099625.39 7375996.293 6483984.134 13465112.15 12809649.49 15339135.43 11619562.39 716593.4658 2306986.004 1509006.86 7320582.426 7103883.395 985059.887 497137.3867 277059.8137 202965.747 119664.6522 8901806.715 4194097.101 6460074.875 7612720.785
N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-2-morpholinoacetamide 628049.1106 723969.9358 375310.0573 346134.3678 10341479.81 10336490.51 451288.7457 521244.6389 16984756.71 14676697.32 515693.1097 696558.2578 557465.5675 407779.2775 388581.2888 383075.6305 286856.9041 402987.1079 72223.96319 505788.0954 334481.0179 547402.9401 548054.9553 472891.7719 378429.4483 365834.6395 491425.8654 395575.1823 289601.7226 337218.7111 420702.1918 452436.7902 390563.4665 462886.6462 1240403.131 1396987.595 1239963.732 1292831.683
ureidohomoserine 7115112.361 6546524.087 2145713.909 1005081.904 3506868.476 4291882.954 1726193.18 1445488.792 7247173.248 5825252.884 11853198.62 14749277.35 11482710.32 10426457.29 7113305.612 5997966.802 10418072.53 13880656.17 10628669.6 11095103.22 6396972.515 7695517.442 6564716.87 5167848.077 3261372.214 2208766.802 7925091.7 6903188.947 6793524.263 2672505.549 54795.29718 103437.1259 105328.7783 72424.38698 5768886.296 4950584.656 4395317.214 6099802.033
Butylparaben 654778.9284 591587.89 4723622.138 4593087.849 3201376.571 458175.1473 500493.2611 495248.1318 378266.4407 399262.1576 790349.3002 668786.5704 505689.2941 481724.6553 938392.6621 78003.37158 418047.7756 1438249.859 423990.6166 1392484.378 611466.3348 559483.3684 16250694.14 16703405.19 7227764.078 7463801.742 7691192.688 7528453.932 3448481.268 3424954.881 620027.5079 608101.5711 506008.833 57164.51059 3063709.927 3063709.927 406100.8242 379005.5899
N-(2-Hydroxyethyl)glutamine 5402598.847 5222897.878 4242588.404 3706906.626 4541364.894 4190955.363 3102538.069 3224721.252 3790874.245 3028442.862 4559152.036 4208989.637 5205646.99 4621144.364 3112173.377 3737251.713 4319916.197 5322754.116 3729888.452 4687160.091 7676252.92 8553095.441 8218691.811 6070900.697 13714811.48 16905107.15 4415435.784 4419374.731 8176138.826 7992103.875 807741.8264 667090.8508 774754.6075 627211.6414 4537270.323 3693964.883 2816134.533 4347657.137
MFCD01318772 457690.2556 464248.8717 1100145.011 1043440.074 1470373.133 1157878.834 1958551.259 2159615.321 2668295.283 2400141.303 2934586.469 2563938.118 2290142.534 2475478.173 2864284.452 3180346.925 1816680.927 1876525.762 1289268.634 1439937.491 16771836.3 16826350.22 9352443.96 8519801.958 3172643.574 2966607.185 4543234.938 4176590.542 7162755.663 6148162.444 438236.6577 344425.6209 313902.3842 322020.4747 2638593.775 2510308.105 2587946.979 2610672.003
Hydroxytyrosol 1779262.487 940907.4669 5204531.544 5807520.055 1959643.888 1619446.508 2686474.226 2659076.934 1419118.912 1352741.59 4334346.326 4095609.955 1331732.358 1727875.779 1460789.5 1397455.148 5207080.424 4851347.628 1590568.298 1831508.747 9601073.872 9140637.814 16621106.87 14874367.63 11227006.74 7834999.747 8749469.868 7937147.883 10578630.17 10454480.68 4292046.077 4455784.349 4253224.712 3928115.649 2876850.713 3300331.827 2795970.613 3040349.265
2-Acetamidooctanoic acid 282770.1837 255950.5903 1847372.064 1946285.254 16301657.95 16375231.35 983567.1726 961999.9999 3519268.862 2906627.992 3079120.857 154659.1298 111122.3137 78927.45815 8327018.055 8389804.743 6685928.058 7104305.293 110378.8994 104378.1105 3250520.707 3293039.505 12063412.54 11868503.2 39607.85629 1247296.742 4378239.018 4125851.073 1492030.821 1331256.843 28296.18953 52327.9869 55731.81469 56140.61126 1197221.084 1192686.345 1010271.561 1256369.669
Sulcatol 700846.9082 605327.4683 840985.6047 578999.3785 8229656.812 7992721.866 617644.0924 517602.5439 17319960.86 14940560.74 820415.8182 776492.1064 823385.604 660887.5106 693573.8948 616437.9048 807170.2891 818864.8114 831348.6665 680233.9668 700596.7933 627290.988 661444.6185 552318.0167 577723.5529 581119.5022 552221.6091 602151.9473 707878.3278 753594.764 453038.5609 540936.335 498692.9153 522085.4437 3326344.102 3488780.903 3263595.9 3397660.575
1-Isopropenyl-3-isopropylbenzene 9827498.935 10810576.74 7293027.466 5803331.131 11569384.13 10253862.85 6758103.349 5460768.444 9142873.253 7508954.491 9978495.163 10308044.39 10008630.96 12061407.53 8212057.69 8709252.218 10335926.97 10260971.64 9977703.238 9618873.923 13386155.9 14348496.4 14908096.52 15963062.32 5600527.431 5806282.139 13170069.42 13311165.91 13416735.06 11966031.48 111554.28 243807.7586 129712.4936 119268.6577 5495601.262 6797920.716 5973269.278 5772755.814
NS1800000 8918768.057 15346254.44 685425.8201 470743.5839 1581020.14 1348544.045 740353.5858 1004624.409 2566103.647 2239781.456 6849181.009 6883113.9 7931812.339 9212259.513 1985621.643 1944059.67 7406036.485 7763428.692 5239963.533 4609422.181 4642354.892 4638757.747 6091886.39 6093982.151 2080587.835 2236260.299 12005216.67 13404982.89 3652602.587 2809752.826 93647.73869 96061.03543 298547.9372 334225.691 4304138.214 4574077.691 4802960.379 4224960.509
DL-Ornithine 13298811.57 14654809.15 11511082.2 10180193.78 13544194.61 12520454 10454014.15 11068674.74 8083352.251 8857251.412 9740920.936 9153318.239 10824825.2 11062998.12 8226963.831 9007439.592 15161129.01 13194854.04 10630466.72 7757342.087 14365986.09 16018972.61 16383372.2 15577248.13 10150205.24 10074639.04 14912458.89 13806698.85 12408811.15 11640544.45 106542.4208 111262.4033 103307.6867 105058.5855 10383622.82 12138070.22 10196627.58 11035643.42
Methyl indole-3-acetate 3538664.613 3711676.141 3928948.064 3738064.903 3166335.792 3154378.547 1850223.06 1970280.361 2578783.431 2352498.537 6572061.923 6527490.274 3420646.74 3456983.737 4739323.822 4773919.456 5463283.474 5611325.871 3871819.859 3993972.269 16541720.51 16998391.16 9982317.574 9630474.224 8048964.391 8298542.223 10959812.14 10792219.63 9757681.641 9616545.501 310754.7104 474418.3302 464925.2774 434854.0937 5515263.273 7154647.779 6393660.046 5908390.596
1-Hexadecanoylpyrrolidine 16733191.04 8793406.899 220038.2067 2910337.763 3173609.709 2352518.174 2342016.701 4553625.758 6281769.588 5635482.467 269937.0954 9715011.471 5002014.486 12782309.41 8665370.802 5076996.17 4664448.806 13846997.8 9953047.696 6633439.314 9736444.095 4881593.154 16918055.57 7632975.653 2662742.988 3508749.372 3675592.522 2478957.54 184955.7133 12301152.25 295109.0255 234900.204 189627.5474 154057.7299 2196108.136 228049.3031 184818.5204 2196108.136
MFCD00041932 1147644.877 1422911 938784.9747 506693.262 790853.2241 1035230.521 356006.2196 870994.2054 831650.4299 1513865.349 1549397.456 1531353.988 1215378.595 1248445.379 254362.0131 386622.2628 594490.7936 1082487.906 960110.1528 992960.5397 12059739.79 11837316.71 5505756.411 5676371.188 5890228.556 5555815.923 15837071.63 15151663.52 3309414.38 3141410.225 570714.525 665474.5911 755540.2485 678847.0327 1625238.299 1729372.142 1817280.114 1599927.16
3-[(1S)-4-Oxo-2-cyclohexen-1-yl]-L-alanine 10005246.72 10688453.93 5644814.103 5685301.446 6925509.594 6934973.631 3422799.639 3423113.015 7329919.539 5977649.848 6972439.278 7024338.829 12187324.48 12517343.74 4500127.432 4562426.588 8350084.252 8491819.473 7022047.079 6930122.32 14967353.72 15333081.13 11383459.1 11263941.33 5126533.382 5374768.01 8539678.018 8916458.676 11050717.21 9492855.129 40260.89299 155715.8047 120924.1343 113359.6252 6368706.888 6917414.218 6555534.634 6488317.861
Golotimod 7452013.701 6956648.377 2888570.339 2646253.54 6564887.159 6811296.337 2951992.518 2632601.288 5047062.959 4189570.38 4524706.771 4554248.45 7198330.1 6484425.169 8168401.504 7423172.196 8332096.467 7291064.362 4686407.596 3870111.605 14888034.1 14922889.53 14166900.25 10583149.98 4355105.01 3751939.648 8818573.317 7967304.394 8247661.033 7542316.309 25493.19152 26756.45006 25829.11766 27428.88471 4729475.239 5660872.059 5845330.698 4656816.245
PPG n5 3747227.515 3975855.925 14754997.94 15358581.94 3533025.344 3880836.36 2412551.326 2640606.948 3003889.866 2799987.414 4759836.202 4515230.909 3981916.408 4202314.625 3205245.373 2946973.922 2324035.218 2727111.638 2789608.137 2864242.42 3833007.185 3981264.225 3096821.941 3301937.479 3572108.556 3566855.171 6120059.165 6437034.937 3490582.501 3522948.916 2279125.791 2059987.549 1984871.89 1876995.89 3384077.136 3375026.863 3126417.157 3466873.995
(2S)-N-[(2S)-1-Amino-3-cyclohexyl-1-oxo-2-propanyl]-4-[4-(dimethylamino)benzoyl]-1-(4-morpholinylcarbonyl)-2-piperazinecarboxamide 48852.55604 48744.33998 52998.17217 53071.8645 8453125.204 7691540.61 75816.54188 73537.20805 18073559.67 16045909.44 55195.8643 53199.84112 47908.48019 197851.1398 57708.46573 55229.27912 188439.6888 116896.2183 79643.69449 102921.3428 79049.09653 56274.3315 48086.59899 141019.2856 62532.16249 62856.64718 82989.16821 83849.29966 52468.86973 53850.00876 25402.78358 28629.46632 26178.08961 60112.93507 1345232.039 1308450.484 1257677.003 1371626.058
3,4-Dimethylbenzoic acid 10083712.09 9932040.344 5436373.064 5005959.737 10769016.28 11060343.64 4111081.485 4122845.7 8631246.177 7611744.705 5734744.993 5465882.857 5894605.934 6084884.958 3768471.755 4262267.415 15506026.14 15800871.88 9394245.777 8266811.222 5778929.904 6045270.948 7628561.914 7306870.429 5434886.142 5150015.608 5441562.412 5605882.781 9651455.237 8507914.531 810352.1296 643705.3594 728257.0315 749115.3951 4911962.101 5486633.541 5522484.778 4908340.987
1774244 4681337.273 2858918.02 2782733.73 1894275.155 2185810.415 2515089.142 1346200.378 1713553.776 3887524.284 4161905.409 2668406.685 2761752.696 7014951.049 5503217.559 4278011.897 4795127.094 4665395.544 5744017.226 2864716.93 2714265.076 16977336.48 15821127.7 5249836.296 5857777.329 8867370.174 4947240.241 5180165.104 4670737.333 8099351.566 6324576.824 86949.17347 73561.69523 158636.4419 63433.2239 4613399.62 3719095.995 4293141.175 4348147.312
Crotanecine 1210051.468 1229879.166 3597772.134 3594081.187 2879971.563 2226660.352 2178577.671 2081332.149 1103462.71 1243271.299 1189999.343 1094850.255 1376029.984 1348202.087 2292967.989 2178231.085 3788989.818 3560793.089 1016738.133 1119763.686 5761682.632 5624041.417 15050843.53 14941011.93 4234473.086 5445437.322 4247201.098 5148041.131 2463447.443 2372586.467 218366.9934 200228.7552 179352.4418 233119.9852 2264040.727 2194339.543 2523953.429 2164853.504
2,3-Bis(octanoyloxy)propanimidic acid 6976568.232 5882027.561 4526528.413 5117904.879 5386693.005 5355236.833 5819891.069 5753053.799 8693695.239 7129454.176 10047017.64 10127739.36 6804419.28 6513890.008 9496598.906 5933217.327 7139968.529 8022284.253 5229843.894 3498667.665 3016202.215 2872456.491 7388694.398 7916711.694 7991322.938 7017344.339 8703291.44 15097024.3 6001198.953 9215567.74 102702.5527 105805.1231 103356.4313 114259.95 5678934.598 5226301.975 5307142.45 5688488.839
cis-acetylacrylic acid 3783753.376 2844054.403 3728216.536 3542861.161 4454190.429 4696661.25 2439993.359 2466741.34 3059537.494 2571470.481 4312506.003 5229948.54 5474073.688 4650104.606 3953724.993 4299381.193 4154387.029 5112160.142 3911921.936 4358370.474 14700196.25 14798285.08 8259992.038 7737304.215 3950667.405 4298659.173 5551279.912 4307214.495 5218539.853 4243273.394 2440757.985 2552902.542 2334041.813 2403572.077 4092347.257 4377443.177 3952600.585 4226535.276
2-Phenylethyl D-glucopyranoside 8488186.607 8709833.289 7101847.52 6695184.096 9552344.809 9493793.774 6339935.049 5850853.961 8567251.842 7134005.347 14019755.44 13285350.64 13812119.98 14247647.18 15118123.41 14564351.72 14643794.17 13980449.34 12644391.35 12508389.81 9314215.218 9391958.497 10033031.54 9567380.579 6799501.903 6576284.894 7632242.846 7400837.214 10099235.91 9596820.035 1981857.807 2458652.915 2160550.345 1971941.251 8063250.206 9911646.2 8976616.328 8370071.611
N-{(1S,2S,8S,8aS)-8-Hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(1-piperidinyl)-2-propanyl]decahydro-2-naphthalenyl}methanesulfonamide 3131146.346 2992577.992 2710645.364 2871315.248 6148394.415 6375017.006 1405086.05 1301690.443 7655845.462 6727029.818 6797499.318 7959128.13 4029171.933 3691799.106 2380198.756 2154442.073 3496616.424 3365855.613 3024175.089 2746514.508 6698908.811 6818328.96 13760815.13 13205252.48 3286413.065 3391641.533 6450911.778 5854272.133 4817426.203 4580605.905 386900.7577 422413.0547 354682.096 373980.7789 3825524.413 3877356.749 3955679.402 3798764.386
asn-leu 11674493.78 11280690.17 1724550.017 1271810.128 5673706.749 6974513.64 621140.8462 217205.3161 3264279.975 4025003.834 8493528.216 5065734.183 8261295.876 8745390.867 4422436.583 3653759.253 6532058.28 6943977.225 4531359.849 4711428.655 15060662.34 15867856.59 4936501.894 4480643.685 3856343.523 3047147.815 5154812.132 5219766.737 4462708.039 3767282.943 99414.82795 78638.60851 70541.86915 70293.76663 3116037.775 3961598.201 3877915.866 3280544.404
NP-011220 1178915.19 1120905.006 616586.6761 589976.2818 1424943.21 1321854.23 405679.1833 273071.3456 1480799.782 1030336.431 851078.4714 1026028.119 1600374.731 1466828.219 1084053.003 1053205.6 1077241.135 1294189.536 1037825.846 766466.482 13235215.1 13521912.72 1090916.647 1046363.174 1970078.254 1622350.068 1999636.284 2302046.195 1362457.949 1202120.913 20400.03159 20639.27691 37150.23608 23599.48695 1578437.854 1458029.212 1568666.016 1544414.926
(2E,6Z)-Nona-2,6-dienal 11326120.47 9460454.346 3647866.265 3237812.152 7163102.055 6969277.228 5467840.668 5582442.357 8820948.15 6848624.894 7921432.972 6070909.467 9186343.314 8325558.597 6335162.714 5716686.675 7383418.545 8703858.761 8718979.767 9608996.072 11027219.77 14587528.67 13574725.82 12646587.19 3956137.719 4255445.355 11498847.55 8678949.088 8140369.026 7968520.583 1462562.248 1693370.747 1589200.392 27198.2442 5866293.85 7503709.481 7134448.19 6093900.909
Boc-Asn-ONp 2995448.852 3676644.803 384959.425 435862.6843 7017249.595 7817798.48 250532.5827 210419.0641 1847094.613 1436188.778 4786027.866 3949362.35 7542064.514 6996600.903 3113501.68 3246447.044 8129810.355 8434775.824 4657439.596 3880704.302 8614883.029 8810286.496 13659877.43 14395457.74 4149964.816 4479086.406 6296263.62 6783127.173 8106188.349 7633337.109 53998.6514 51166.39576 52696.14627 48470.69026 3492833.253 4146176.332 3609685.021 3682658.668
N-(3-acetamidopropyl)pyrrolidin-2-one 9389732.482 8594140.369 2551349.314 2463933.511 2832997.407 2872606.095 2344682.486 2307667.658 3039913.41 2808994.123 7823835.169 8030292.493 6030695.398 6452298.588 3698961.11 3662904.084 8516390.574 9660390.891 3971324.156 4145870.992 5677435.998 5552021.998 9435156.938 7929137.146 3415005.431 3242515.938 13452168.55 14242964.39 6407638.356 6337739.018 117293.7224 119765.2354 140283.6849 115326.0626 4548070.005 4443554.218 4579293.597 4504660.291
(1S)-1-Carboxy-2-(1H-imidazol-4-yl)-N,N,N-trimethylethanaminium 12119859.58 11992820.28 10545684.54 10963648.86 8711938.803 7621641.73 7550555.515 8210839.38 9087244.01 9656081.589 8014816.473 8340309.778 9318379.502 8807702.687 8315239.835 8362391.907 5954721.48 6356281.407 7784586.636 6447695.382 11683974.6 10160314.42 9293034.078 8995020.62 14031524.23 13855472.39 9596300.896 9414671.37 7018269.152 7351750.636 6291459.529 6713001.633 6281013.854 6315164.294 6661466.825 6338875.919 7181819.551 6394363.59
flucindole 204614.129 159701.3717 196291.4577 260271.1607 409351.7027 295800.3153 97681.94896 134287.099 242979.7061 134767.9117 269851.1408 257568.2141 416561.7732 388622.0422 280538.1106 261414.255 643750.9967 644512.8408 469901.1722 402162.7404 13062866.54 13034837.15 1050277.776 943471.8594 1632100.195 1533825.631 2173418.659 2006313.241 700108.11 793752.9345 47225.67771 47997.9039 54706.43024 57648.66538 705683.4328 863668.492 732389.9967 744080.166
Cyclic ADP-ribose 7963843.494 8497981.565 13486574.04 13103891.97 11717443.97 10056549.89 13047377.14 11851631.45 12985615.39 13700297.08 11649531.77 10279600.02 7296590.512 5767946.735 9378266.594 9399177.04 9027814.367 8685652.032 8309531.272 9596531.686 10559904.58 8811985.794 10700086.6 11102626.43 10031064.09 11582065.62 12928516.07 8503685.136 9565131.621 11464688.76 67813.13018 56342.33926 70483.70253 74654.37425 8039262.713 9795867.691 7297533.052 8830122.752
3-Methylcrotonylglycine 1481131.865 1930481.166 3675372.52 4150137.519 2800511.81 2897247.43 2180891.118 2329538.58 2463345.984 2392478.338 3145086.944 2571332.428 2743408.626 2491175.843 2757870.653 2471946.043 7649663.575 6903071.402 3522827.903 4047141.88 8292216.963 6997895.473 9936201.777 13537245.19 5118276.833 5012952.448 8308019.641 7879588.497 8194081.33 4438527.193 746614.7198 55055.00253 710660.9832 59616.53393 3701633.239 3508500.393 3286014.505 3767602.463
Hexylbenzene 7235173.521 9328014.873 11043592.53 11661856.73 13157257.35 13068501.5 13588790.22 13900079.68 2211600.857 1826696.372 5515384.986 5925317.462 5349773.934 5121533.096 1901240.956 1957810 7290213.69 7357177.761 5678376.273 6327972.808 12649935.15 12779535.6 3128529.667 2979239.732 2539440.793 2631474.167 2454835.656 2334402.902 13766949.7 13179302.16 312102.2885 182344.2121 200016.8574 196656.8006 2909463.776 3416187.005 2955480.229 3047765.445
trihomomethionine 3430188.245 3315659.635 3695884.907 3742155.075 2540100.2 2773444.041 3107234.827 3056407.653 2336263.416 1870192.835 3759811.828 3830191.776 3618600.009 3658377.44 4807960.094 4857557.623 10892174.91 11621071.01 2259502.872 2226479.547 5091529.022 5373508.026 12949571.9 12393522.71 2937347.714 2843925.811 5316546.52 5668054.396 7104937.664 6962419.44 51643.66516 23224.91657 56411.98829 62945.58077 3542541.528 3258842.54 3495584.072 3470880.435
NP-018716 8485834.062 8474010.181 7647952.239 7521458.99 6370384.713 5834396.698 4496709.88 4660521.974 8747106.967 8213348.41 3318197.312 3510383.219 6067726.656 5415502.619 4155441.61 4277125.408 2296826.191 2599126.179 3787347.026 3364850.939 7127328.852 7683407.669 5911186.683 5498511.522 13158031.23 13130211 6705400.522 6236356.678 5375694.849 5436630.368 441929.2766 670102.1701 703983.2427 892477.2482 3556767.292 3902126.793 3612327.554 3629465.21
Bis(4-ethylbenzylidene)sorbitol 1830521.421 2298731.424 3792497.446 3860718.245 8869435.087 8193901.303 8842141.949 8020599.141 1255084.031 1482912.687 11868930.84 11542047.18 8645874.523 9347522.641 10654691.55 9608129.326 7399136.256 7000113.767 7400114.997 7089246.628 4522870.257 4483403.077 6967988.448 7009619.988 10966983.27 10642440.01 5826664.191 5872090.426 13445748.17 12750942.3 3193993.877 4512260.052 3842542.059 3435960.236 4836010.848 6804159.513 5783189.735 5202318.424
N-lauroylglycine 5830148.313 5876063.526 9679246.277 9843928.809 10767876.37 10516643.06 12680808.74 12371623.36 2420546.458 2145041.916 2957950.473 2914822.56 2369269.427 2408080.785 1977987.736 2017137.387 5438941.949 5303830.836 2654948.907 2620745.959 12341185.77 12543676.79 3356727.499 3364512.176 3608949.209 3845655.453 2632218.091 2732664.672 12572416.29 12134790.27 311312.5569 354784.7541 427854.2868 438584.8694 3724073.369 3553914.888 3698920.812 3678952.605
2-Oxindole 4176241.475 4107630.348 1716506.937 1542554.819 5162640.247 5019601.056 1724841.419 1785832.938 9562406.195 8124272.802 2186118.899 2273970.514 2706035.584 2507073.055 1914433.943 1837216.716 1681077.806 1550986.905 3509872.385 3627026.601 12336423.71 12616674.41 9144816.734 8916257.244 5441802.563 5518304.416 9713728.164 9828230.873 11164909.14 10967422.18 62218.67622 77491.87932 93839.06971 82984.61556 4124403.711 4297341.268 4110620.429 4183791.429
Decanamide 7747039.537 8516649.524 6104312.107 5960683.503 6739329.247 6739734.969 6533986.513 7202145.184 6251502.647 5227135.174 8844342.916 9811422.878 9080417.309 9961719.612 8859962.036 8808798.453 9522685.907 8895618.816 6974159.354 7611415.976 12996413.54 13044641.71 6671814.688 6465672.715 6205986.02 6424077.191 5825628.209 6317254.736 9426541.959 8508718.597 1619145.289 1863506.719 1906335.04 1886847.119 4005855.26 4384873.236 4196147.378 4078322.336
Indirubin 655399.8892 744003.828 438701.897 364612.5926 212052.26 182114.7126 115380.1721 122404.5063 290669.5931 230010.3055 427583.1821 326896.0944 797739.2718 816040.9609 3129456.673 2577886.864 702879.6179 565004.5692 4775458.644 5659510.532 12062004.3 11281227.03 8264065.674 7066172.994 11028436.08 9766510.649 4733746.629 4367314.093 5182514.701 4368886.556 89087.97858 64551.84289 63657.44643 82758.2717 1108199.228 1541636.988 1352152.252 1150908.927
NP-020078 11857214.68 10567938.74 7235134.666 6545710.677 6114066.038 6404880.815 4782871.424 4380378.812 11714623.21 9569673.576 4400854.404 4417002.374 6810963.822 8220375.334 3477569.475 3256329.201 7171766.731 7341635.687 4079030.6 4009551.949 5316853.685 5209737.964 2361751.754 2962433.647 4046742.912 3561673.877 6807832.794 7214883.396 5812416.542 5672712.934 106573.542 94346.32431 110476.1432 119233.4646 3985728.661 5403138.762 4321028.816 4294317.667
3621 238719.0597 10803090.69 3847332.507 3908915.084 4173603.738 4330914.585 1721634.15 1737868.247 10329212.75 8566784.133 229596.9104 4562037.846 875983.7311 927490.4719 5832666.2 6073523.018 530429.1182 716958.8072 3544391.822 3738873.801 5219589.46 5821423.087 8331865.549 7633223.618 6242314.613 6520354.815 7159926.719 7515708.55 10350824 9876801.022 197205.5167 201138.5998 47332.36093 237828.5582 185138.8625 2761323.894 2839501.425 2758715.43
8-(Methylsulfinyl)octyl isothiocyanate 8127735.847 8581724.277 4974058.178 4914557.446 4550751.982 4594862.191 5106975.842 5261930.425 6019711.07 4718340.227 5522499.231 5321159.768 10507648.81 10262289.05 7001258.239 7189258.856 4999377.545 5108701.627 7484803.369 7582059.076 11120538.18 10777514.7 12204738.14 12313816.02 5161480.138 5353165.732 7313753.523 7156824.558 7552126.682 7241158.449 40684.34677 22621.28645 93054.00693 35214.76708 6046108.585 5772576.868 5763126.214 6055882.256
Norketamine 470863.8199 80313.23049 4065641.808 4204558.625 6037852.225 6141098.729 222785.156 302051.3885 13263306.61 11300908.16 938917.2969 1161146.929 948978.1876 1095813.42 2432013.486 2420873.099 799768.891 776669.9505 1026310.284 1068569.951 1117728.081 428912.6973 644223.3243 582232.3639 722388.1521 638033.2612 446627.3052 451603.3369 276097.9021 427433.756 26145.38503 25454.51087 26961.28784 27303.43177 1620676.451 1823015.259 1711271.396 1657727.791
a-Aspartylphenylalanine 6191033.684 6869170.634 4676864.069 4665147.198 7254875.078 6993062.387 3200312.635 3167333.67 5840094.279 5081513.174 9537382.84 11084949.61 11239345.84 11149571.09 7573314.223 7604355.005 11580705.94 13221462.29 7561046.457 8026300.201 10489756.35 12091454.19 10266211.48 11073965.82 5933426.112 5972420.016 11290335.73 11276497.01 8691797.686 8165248.53 312466.2614 234122.9921 222912.5394 34561.04904 6146766.648 6531599.202 6936846.607 6024026.713
L-(+)-Cysteine 9575298.616 9027172.034 3860625.212 4033737.979 7420245.895 6850452.483 6278794.103 6251214.286 7727445.33 6395404.155 8937528.204 6788180.258 8312294.741 8042331.675 6083699.981 6171372.82 7795154.432 8262261.658 8012741.152 8067208.971 9953660.148 10007827.85 12874535.95 12529384.26 5129128.32 5064281.181 9263285.718 9629580.978 9485541.694 7260306.611 28515.96961 26611.45992 26653.18992 58292.80513 6065542.934 6313032.783 6126990.24 6131801.596
cis-5,6-dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylic acid 2062722.428 1609721.378 2169484.866 2105737.723 2503824.259 1816009.237 1325830.565 1275851.324 1093621.619 773639.3082 1097592.386 2022960.947 1999609.87 1983802.176 1846889.157 970957.0798 1975568.581 2195576.67 592340.3087 868246.8596 11237702.2 12432803.14 12566023.7 12303899.71 2050164.425 1580984.835 5831938.687 6788821.643 2577759.029 1537359.685 1921033.735 1738473.495 1783014.404 1000875.017 1722731.978 1595989.714 2133950.888 1558275.459
Dihydroxycarbazepine 89160.36329 85033.00386 2693699.508 2472259.996 1242267.902 911800.8433 178875.29 43429.01388 67061.68134 36500.05415 4056797.466 4277723.705 9928801.043 7266208.51 4448344.45 4236657.511 10025877.88 7956143.014 203865.4906 290352.3109 346244.9831 219599.0668 447963.5499 337390.6772 312148.1443 299433.6708 6692615.516 5218704.614 74334.26219 501368.0812 66052.52418 32861.17199 23279.79852 19288.05157 2080317.842 3432527.356 3813956.238 2619565.083
2616 45625.96576 57602.17601 84354.34801 117464.8765 75254.78522 52949.11171 49103.07371 50863.41752 46771.50382 54261.12961 71439.70124 61668.76062 209590.6928 203168.5691 382798.1311 380572.9932 363995.1372 50754.3741 79460.36662 48412.96646 6511348.844 6282345.187 5709010.629 5382191.074 10414860.28 10498110.84 12767007.46 12685167.38 2519063.148 2388564.309 36224.88502 32735.26256 38039.09424 27675.44302 1453733.641 1485908.518 1484393.206 1453521.778
1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine 3622528.43 2581272.309 1275916.046 1413389.019 2932097.562 981391.2782 1140367.113 1637361.685 2025156.404 767461.91 4400704.715 3897881.918 4022138.387 7537654.215 7564467.359 3684352.316 5550507.342 8412812.863 2460651.567 3765866.31 4750721.877 6050063.776 6612685.382 4686623.744 3385824.739 3095204.147 1579445.451 1074411.707 3794498.181 3982538.529 152486.2245 160849.4887 99891.06246 114645.2234 9056822.339 9018688.079 12439633.59 8200684.793
N4-Acetylcytidine 6426787.494 6624796.238 6203799.917 5941441.998 6313184.974 6108860.39 3133947.287 3368877.869 5653580.067 5221007.202 5951961.579 5747578.234 3959642.209 4301869.435 3663012.905 3881858.432 6871507.953 7132774.01 7423470.619 7173108.494 7561061.743 6999912.433 11674097 11127143.52 5879436.3 5992673.328 9134861.665 9189410.285 10188375.47 9110302.344 24845.79362 25288.57297 28628.19112 32307.00259 4573185.65 4504316.569 4397978.625 4619949.32
2-Furoic acid 1801279.448 1681522.938 953443.5523 1002810.647 842623.1402 826027.8764 849945.5609 264521.9904 1653797.877 1210881.052 2714947.544 2277711.613 10989506.2 11694631.32 12606186.21 13021078.2 8615959.555 8781380.596 5833075.615 5770536.135 1092368.743 965171.2536 711123.2971 141201.5411 861746.1275 935504.3226 314389.9103 826428.2533 699524.9443 638587.4251 733015.552 75742.05558 82434.18865 796284.8525 2474920.002 2673981.287 2327164.204 2584907.562
SSR161421 2172636.314 2130291.916 360030.7517 262170.2191 1962095.16 1764808.618 308203.2461 291404.816 1709439.909 1363351.798 3051410.402 2518288.511 1727134.456 1724892.6 739862.8692 867451.6243 1673229.662 1432292.886 1375712.027 1783894.252 2326152.449 2240263.126 1876982.983 1685586.774 344267.4245 563354.8214 1807583.865 1913083.965 2630142.12 2054149.13 98786.52111 68601.36141 58835.86512 54238.8607 11042173.07 9974217.247 11266887.56 10599638.19
Flavin mononucleotide (FMN) 5838277.787 5714080.1 3147943.556 3207559.75 7544416.66 7607667.822 3330440.265 3138868.597 3247903.867 2869802.398 2343269.849 2760895.534 4713549.199 4896938.549 1501994.698 1414613.862 2479862.727 2564924.8 2871939.292 2749640.189 9188342.115 9963046.302 10529070.39 10865594.34 7382213.464 7114325.443 11905193.54 12465325.77 6474753.946 6218464.631 27337.97046 74680.99581 34096.36605 42119.52131 4080904.128 4412081.067 4276143.441 4123900.089
L-Tyrosine methyl ester 3639733.864 3589194.913 1986784.702 2002239.751 7985519.804 7027061.015 1736513.751 1747747.583 4873856.631 4280862.304 9224445.843 9012180.862 11273363.83 11320735.71 6076348.951 5997127.111 12415333.48 11819635.2 8374873.013 8789039.848 7539767.009 8050108.694 8707785.861 8562687.253 3856372.506 4058354.726 6638345.269 7470646.711 8111622.909 7169173.03 21871.07234 22829.98894 25451.16029 27080.32226 5376659.529 5168849.94 4882427.611 5505528.43
2-(2-amino-3-methylbutanamido)-3-phenylpropanoic acid 8900154.47 11218137.55 2767956.403 2776758.639 5697499.013 5654848.102 3892034.906 3894733.635 4294368.775 3405788.89 9403549.332 7193109.13 8538199.345 8243074.632 5120769.789 5351905.287 8046749.868 8319311.999 5695095.958 5704880.237 10073691.45 9357571.342 5746169.533 5220792.356 3854035.021 3681630.056 6025763.222 5868953.344 5100731.685 4753830.091 26518.45333 49172.90671 39857.20864 51093.3892 4686762.463 4449383.219 4874932.043 4550011.048
Dimetridazole 7247370.774 7285357.657 3494403.478 3071385.08 3574537.37 3547823.302 2400031.493 2463533.971 4345433.282 3735801.233 3857162.142 3915826.725 6318959.459 7243716.688 3429891.941 3772209.409 6286308.759 6788310.044 4494768.63 4487526.758 11214902.35 9868830.133 8188943.567 7348571.98 3029084.721 3310786.503 6630791.475 5209551.919 6238125.491 5648869.364 1067624.154 1218595.905 1167169.512 60169.12477 4075466.221 4448622.005 4220504.38 4140942.529
8-Azabicyclo[3.2.1]octane-1,2,7-triol 389815.8819 237087.7408 751619.0879 713765.5926 1014417.673 921881.959 1039578.335 960122.0538 378923.1852 460464.0196 422387.3714 553797.1639 11669633.22 9414011.409 399104.859 451061.5888 761436.9886 1035282.576 1622899.034 1298133.425 1231217.744 1200628.355 1719547.313 1707562.026 797923.3828 732802.1009 1076826.601 1034333.078 1194987.998 1174215.154 506430.9357 46518.66473 473410.513 519640.0696 1308707.699 1424588.539 1361460.415 1330239.693
(2R,3S)-2,3-Dihydroxy-4-iminobutyl dihydrogen phosphate 3395208.938 3883056.105 4770263.076 3545977.936 6158671.374 6597938.51 4481930.723 3981406.072 3700552.495 4167913.909 7078654.591 6619085.641 4791499.829 4754695.178 3456412.758 3357667.393 6319763.127 5916858.957 6443496.346 6503301.079 8053487.905 8338400.606 11349059.64 10744195.04 6635150.65 4960566.638 7597266.291 6590851.052 5828354.68 6115328.24 62444.59521 19999.15518 25810.885 24739.96251 4461621.709 4355280.35 5619193.502 4038742.586
PEG n5 68498.60259 61402.29203 41956.41056 42077.22685 5898534.782 6015145.42 60437.06122 61634.36312 12145409.86 10247590.57 69852.1427 78690.65242 63939.09141 65078.59342 61634.09817 71524.80564 78400.67188 73855.00073 65830.38793 70673.37811 68341.04628 85116.44633 188311.8208 118362.2356 120288.7047 47069.63693 62120.57377 85671.49001 58837.00464 56769.77283 26316.30283 55532.76426 28848.47739 22572.53827 810466.5327 903398.347 778912.6248 850135.1535
(-)-Lycodine 9437028.288 8688082.925 6714291.464 6282321.812 8873622.773 8275787.448 7602982 7337699.069 9474251.089 9391324.137 4917862.197 4219406.555 3722515.247 3592215.945 4305254.832 4813081.346 4621341.493 5153793.337 4025057.982 4371387.94 8012108.142 8479765.543 8512890.913 8162162.082 6226856.162 5828000.702 9005509.759 8357001.745 8243996.113 8368684.367 1578797.378 1536851.988 1677482.679 43494.69267 5338645.6 4862150.039 5011096.024 5415232.616
Papaverine 331058.6645 67081.29867 288614.6464 86998.32447 277498.9006 261069.0327 120946.2035 56780.70259 258246.4855 237658.3659 116979.7465 359408.3317 495266.4678 192152.5074 420916.5067 216105.3706 75688.75859 317471.1701 352988.2714 112872.2777 10874234.98 9378997.257 452761.5308 295749.9433 52296.75499 90632.66199 431776.3968 389017.7567 252937.3832 223593.0193 139639.1239 175553.4016 180157.6873 144755.8507 534915.0038 352150.4108 527058.9996 482704.5367
IN00458 227381.1678 262647.2649 11474648.15 11137363.35 1939386.414 1955384.928 205871.6926 169107.5557 230953.69 104151.689 2850801.993 3048916.734 7675511.316 7764446.192 3421480.17 3201767.229 6842655.461 7276397.68 245424.0025 372042.5544 278292.8806 181269.8822 115969.8144 172843.0624 2217139.386 2290132.45 8365257.89 8098282.476 77261.92524 162815.9269 38472.74027 40310.78118 67340.12982 45380.68391 2284291.184 2172997 2162403.761 2287103.435
Pyrone 3520792.168 3524799.814 1636342.937 1777457.073 4778080.181 4809801.921 2248896.332 2131729.701 6123915.289 5318086.401 2622735.75 2569118.732 5936809.514 4753419.234 3248100.431 3085427.864 2627769.682 2561218.598 2361176.863 2380200.13 11312125.46 11330943.81 10820878.08 9702983.528 4542952.526 4710751.983 6947828.983 6951596.368 8076118.03 7467498.405 76973.73214 99139.73181 119830.8995 100755.2876 3344999.172 3526287.713 3357535.553 3400019.485
Methyl (2R,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate 650612.6838 672618.851 455314.5912 459238.2893 1106427.015 900743.4166 808070.7703 456018.9845 678790.2117 563149.0462 695758.9446 704564.1866 539508.7407 2010434.43 435708.3388 442315.0721 868816.8118 643705.5477 585624.1571 797744.4031 9141762.137 9316787.125 7547406.903 7367282.234 5414014.719 6419066.342 11024786.3 9797450.438 12112186.83 11961615.41 109134.4592 34782.40324 137307.8779 145552.2972 1691015.966 1756622.655 1689012.703 1711715.819
Tetramethylurea 5526375.327 6006348.674 1121371.581 973868.422 5334899.328 5939595.68 1562955.019 1361348.658 8892998.904 6803236.001 4465187.6 4196268.715 6424828.299 6572587.414 4995118.71 5038699.57 4666353.838 4339149.259 4490158.162 4338117.553 1267651.56 1235921.531 953368.8975 897348.7003 1556745.092 1571212.084 11552688.34 11128343.89 7697121.085 7180549.907 322920.4909 286707.7219 51262.06997 47180.98027 10345700.27 10245924.28 9804883.075 10470246.39
4-Oxocyclohexanecarboxylic acid 3557520.745 3425130.039 4113206.784 4068802.235 3213003.402 3698081.075 4063727.298 3803265.78 3336135.79 3664716.326 3553641.983 4900147.738 3121251.927 3479099.986 3757378.071 3530405.431 4623253.091 4648936.033 3452683.325 3654338.708 5447253.64 5166031.986 10269469.9 10802310.95 4023034.203 4337971.554 7918018.559 7579492.027 5558163.957 6174441.032 5074118.181 4671518.247 5264841.524 4598795.814 3923681.99 4094320.447 3907691.387 3980137.4
Vanillin 10278652.21 10434489.23 11759596.46 11508690.81 8519115.915 9027865.149 9529118.934 10705821.03 8157246.116 6908702.724 10899652.24 10887634.01 9128963.268 9414127.244 9367529.38 8374463.49 6854611.185 8235932.753 8064024.725 7937207.192 9460039.443 10128245.45 8785013.537 9296309.254 10045174.71 10314205.39 8035359.458 8007239.677 9027461.706 8221099.866 820220.0451 764451.0402 682729.0925 639583.0357 1247394.193 1401146.029 1469333.771 1255798.904
(4E,6E)-4,6-Tetradecadiene-8,10,12-triyn-1-yl acetate 316923.7354 295392.6784 165464.9542 163863.7848 242259.3788 247936.4804 65782.08063 62791.23914 168806.1815 85073.02141 10374986.8 10466782.39 5216501.395 5590990.93 9956108.098 9676545.966 2209914.773 2382477.781 4073403.012 4329792.987 340286.0413 354964.3162 255013.6293 225795.6725 118321.1281 86705.77001 213124.9005 180006.8919 196722.3369 255726.393 88883.40639 131763.4103 100057.1403 86915.72692 2295040.539 2199269.709 2393506.204 2231312.566
PYRIDOXAMINE 1481174.498 1032031.509 919566.4547 1194079.233 948842.4442 1116405.556 838921.6053 830118.6091 897214.8059 851451.0434 1753376.774 1937205.692 1262883.796 1017262.664 1027621.36 1245440.388 1139934.563 1507680.921 1180716.584 1380024.951 10807699.58 11467481.09 2157892.598 1982855.869 2223867.868 2076556.137 2266645.812 2020824.101 1929259.026 1831752.296 506256.2951 444050.0029 510463.9921 532237.111 1540272.074 1574749.939 1792363.246 1481851.323
CU8460000 9064617.439 9522986.363 4845251.477 4982639.434 8007933.971 8769327.254 5914096.736 6366824.549 11765874.31 9824293.618 6593882.362 6606120.505 7740736.756 9022768.991 6473709.299 6841448.627 8680546.209 9385012.689 10245442.44 9317809.749 9848454.584 10358392.54 8281126.031 8989010.88 6583769.751 7728112.941 5263591.046 4664268.875 12147295.75 11809127.76 288312.5374 245980.2717 305125.4625 60137.03918 7155295.402 7340394.116 7081444.184 7236992.614
epsilon-Caprolactone 4670012.656 4540585.636 5166477.845 4755292.489 3515069.667 5382669.95 4614531.11 4985254.644 3464133.459 3056546.458 3479700.67 4215838.838 12537096.12 11214825.09 4676722.784 5697972.586 2815943.376 3835414.74 2918993.7 4046197.944 1931448.545 3587137.736 1546630.654 2764186.734 3257404.395 3614804.797 1607351.364 2862882.418 2068559.812 2598974.054 4060090.647 4151138.615 3239704.157 3314474.696 4887269.093 5042851.434 5369342.572 4849929.602
Guvacoline 3945068.815 4174199.311 2118662.378 2069450.023 4730459.495 5015993.034 1607968.81 1252234.22 2861938.626 266509.2293 3549774.13 4084860.899 6342405.895 6743457.624 2932027.075 3466676.547 5340339.227 5102422.364 4344801.792 4235777.711 11219917.57 11340359.74 9878254.811 9125484.626 4055483.025 3992087.914 9259183.223 8920059.831 5641419.364 5941310.507 50111.5473 428166.9645 410970.0509 402812.3488 3468861.577 3609063.893 3406980.393 3532928.996
Shogaol 3450150.616 3585049.484 6250302.252 6722570.083 3734982.849 3397631.603 1027232.978 1007468.659 2245137.939 1994159.879 3068595.638 2996118.884 1178480.829 1226943.031 3375380.473 3010869.836 533941.0033 536356.9997 739794.1547 725935.3222 10410566.43 10688146.02 6702918.459 6560170.374 9132865.093 8465227.924 3430834.031 3313970.954 4737739.614 4576640.521 92519.80958 95309.27127 86112.83538 58776.32362 2863671.515 2708305.863 2713625.981 2863599.569
N-(Carboxyacetyl)phenylalanine 955897.9996 999816.4458 2079899.998 2204974.413 8077484.387 7832486.73 4883095.201 2919837.323 11217746.94 8947026.409 2952360.238 2934791.279 3479572.98 3131830.181 1252430.973 1678154.226 4681431.972 4632135.092 2577373.102 2313767.822 5742421.3 5956677.245 1551130.06 1334944.724 2727439.92 2803907.343 2949811.183 3644392.507 596706.7538 1167506.31 26120.2206 25580.20976 25148.3706 25133.45658 2971618.07 2516127.331 2615508.139 2927773.58
MFCD00025555 4170638.89 3880859.912 2172636.785 2273808.102 7191663.788 7400412.382 2227311.321 2031972.056 4723699.346 3810603.948 8271260.851 8135631.136 9417290.196 9303683.307 5833983.982 5932634.205 9566991.422 9357697.12 6507734.254 7009820.388 8340992.526 8155657.123 8210973.899 7966329.579 4521820.703 4285904.421 6970492.154 7402777.924 7004201.157 6336152.37 23301.39378 24694.74311 48403.84556 40379.67475 4295048.003 4141618.676 4145787.629 4329331.547
Butyl isothiocyanate 1997712.827 1704435.262 1098152.817 1276164.317 2113104.704 2001511.817 1068708.559 1202387.66 2242090.115 2012496.639 10814678.16 10641970.92 6811663.52 6388772.467 10320765.56 10691274.88 6007547.611 6902212.135 7672360.833 7194263.462 2316029.628 1846311.366 1535261.024 1993083.579 1395754.916 1519398.739 1876909.631 1758471.193 2067967.058 1962790.014 37512.73874 58380.3456 389625.032 440523.3084 3478312.031 3515891.041 3413642.748 3509290.025
20-Dihydro 6a-methylprednisone 969584.5186 1049437.806 1370303.496 1154824.826 1727051.023 1559896.388 1535798.323 1423107.073 5496964.721 3507311.435 3716604.086 3349521.917 2092076.301 2421618.857 2271894.099 2125643.743 1463336.479 1332928.366 899083.376 972057.2629 10022169.85 9931765.501 3857352.667 3410619.759 1022793.131 1064333.641 4503439.662 4216858.919 6569645.785 5900360.064 28727.45997 24796.47064 24741.9507 26423.2482 1835863.403 2638195.329 2344149.949 1895997.228
D-Glucose 6-phosphate 4692414.546 5647756.357 6262226.005 6362625.372 6107331.349 6647575.422 5925140.625 6765607.834 8281801.681 9833060.636 7161675.709 8120137.133 9935450.902 9681954.701 7776600.381 7857546.791 7790273.099 7008477.767 7311017.798 7826976.901 8242379.238 9684784.258 7945608.046 9868916.87 8879101.883 8844481.386 10879298.27 10914979.41 6531731.01 8359091.712 77874.76042 164739.8507 211809.8354 245378.0543 7677371.233 7759142.664 7105771.125 7885352.108
2,4-Dimethyladipic acid 7955280.823 8250815.027 6447384.752 6605534.779 5288503.19 6414687.612 3355378.875 3234277.766 6216883.424 4943006.573 4471099.368 4398563.487 5018944.174 5598628.765 4529237.378 4856809.015 2974216.201 2754256.601 3518247.632 3290580.896 10668343.49 10701518.96 10025688.38 9293429.482 9827710.705 9713136.73 8643389.626 8110004.209 9900595.253 9337118.799 481393.897 398656.0393 478651.6627 472007.978 4807733.433 4851601.795 5053089.745 4753110.917
3305 2917420.715 2481569.461 3410292.648 3145790.53 3259041.372 3109324.465 3135333.756 3426205.723 9918061.516 2398034.226 3036302.893 3078734.432 6565835.37 3095831.211 6500874.837 2949492.031 3143615.824 3288656.715 3403743.527 3415199.217 3848359.425 3777476.432 4453062.815 9016360.896 3059051.735 3982659.731 3938320.328 3699028.266 3506085.171 3143061.308 4054891.397 3573599.165 3372018.108 2977193.858 3193068.369 3168226.7 3482125.602 3119817.261
2-Hydroxy-N-(2-hydroxyethyl)propionamide 4783088.315 5323669.085 4304535.169 4872095.609 4786628.096 4794248.667 2727990.772 2631965.51 7303896.888 5236587.637 6024142.254 5160713.058 5041685.572 4099685.485 6382352.969 6889234.111 8356262.176 7796961.581 6462092.702 6458749.763 5004486.01 5228508.326 3022414.892 2781583.554 4764296.748 4176224.351 7618141.06 6446278.726 5992866.963 5516752.223 151248.2016 153247.6592 178993.6354 172562.489 9785268.489 8481107.455 8228812.379 9880603.591
5-Hydroxyindole-3-acetic acid 5233043.517 5654744.573 1081401.268 1039667.674 1833464.709 1957708.238 2005737.96 1747838.844 4323396.477 3048898.684 2490492.882 2734578.358 2361832.615 2036948.586 2872699.859 3266154.981 2904284.94 2842562.258 3375982.37 3068141.773 8241562.846 7603697.86 8750409.539 8512517.82 4091813.032 4292451.54 6639550.852 7256550.694 4626291.192 5176833.75 16870.9767 19355.2556 42014.03525 46959.53545 2055456.162 2321902.694 2095010.057 2088452.966
1722018 2135862.18 1860309.351 1315627.663 1079678.249 1675885.364 1738194.047 788443.5799 915553.9656 2128003.76 1633044.338 1580345.723 1503391.013 3940355.28 4207168.128 1528348.487 1868364.089 994499.1509 1257325.221 1097261.093 1022245.299 9769800.731 10222847.72 6906037.457 6681913.401 3202243.993 3347856.67 5716040.675 6025785.486 5246357.42 5664797.044 46996.84671 104079.6455 47437.61356 131339.4531 2376196.639 2389655.979 2304565.995 2400972.235
1640340 2126306.922 2169208.17 538931.1314 549020.9943 1526010.229 1413666.255 237121.5714 224850.0493 2988709.129 2833845.721 2627655.406 2454609.076 2784912.21 2860942.456 10503916.17 9467808.697 5341485.178 5603143.002 704594.6316 851032.0304 3914680.397 3969287.185 5612872.714 5421523.145 595851.2298 604752.1046 2532858.223 647113.6773 3932476.054 3754502.097 51572.78391 73905.16443 60229.44838 61837.67134 2332707.086 2357815.246 2542412.123 2276025.889
MFCD00010610 7541517.16 8343967.014 6519380.183 6351791.138 7493968.784 6156735.587 2929376.789 2982726.114 9169625.27 8190682.242 3731030.339 3760153.145 4473292.334 4634183.561 6459922.302 3682633.683 1766860.059 2084726.073 3039705.163 3089368.234 6797566.075 6826132.212 6217233.526 6204336.892 7465293.81 10107214.69 10231332.31 6227282.545 6389220.02 5950467.378 792273.1993 603515.4822 875808.3774 896939.4662 3808529.505 4175361.509 4335882.919 3779121.003
N-Acetylserotonin 4024989.589 3991754.49 1854522.68 1980186.68 5547440.908 5069831.754 2557219.887 2656836.482 5962034.235 5065582.445 8054655.039 8076314.985 8037274.136 9102852.584 11323409.08 10916612.1 8290870.251 8938652.012 7565129.373 7848530.192 4940346.654 4308224.127 5028492.824 4365836.656 2624747.797 2534532.879 4723566.949 5256281.55 6717047.324 5424094.735 39737.62636 49777.81198 55051.41427 46185.07466 5575714.817 4827793.695 5045602.865 5590450.941
3-Indoleacetonitrile 9345985.429 9550909.876 4825219.24 4871247.941 7476857.326 7340667.286 5369429.626 5335138.672 8266619.246 4744457.758 7729482.426 7739130.462 8246457.66 8075071.638 7395057.369 7627962.264 7839319.749 7392440.707 6260955.939 6393157.569 10119692.91 9620059.348 7633193.68 8345977.703 6010864.899 5435107.824 9226134.559 8962993.095 8107979.118 7874654.062 60070.04301 57541.8732 65341.50997 61931.81685 6477590.848 6326917.209 6432980.893 6440515.07
N-Acetyl-L-leucine 3113412.424 3129704.863 9987000.404 9870951.411 3924034.299 4170215.681 4123079.518 3951881.052 2601498.854 2049055.622 3841557.54 4235397.992 4787028.861 5106204.394 3198937.113 3199090.855 6684480.278 6981368.037 1658155.651 1754213.44 4180100.311 3967755.52 3346466.444 2989345.57 4982570.085 4692532.642 4734336.473 4938172.15 3783485.82 3640541.627 529020.7583 476347.4904 632824.2459 607115.0578 3049957.449 2882246.269 2635592.837 3135130.415
3424 8613603.674 8421947.133 8416013.49 8551854.25 8619141.118 8537064.187 7387181.227 7357701.032 8778139.639 7198033.794 9418382.055 9572769.452 7972585.057 7934698.406 7610991.547 7571627.205 7769394.032 7716968.998 7570457.93 7893832.588 9604562.889 9408262.275 10073258.91 9618713.282 6247138.387 6214556.806 8970404.78 8671174.009 9505999.322 9530807.712 135740.9443 190120.6254 181219.7064 199674.2613 1244292.838 1315165.488 1249834.531 1266146.691
3-(Methylthio)hexyl hexanoate 6731831.354 6852358.553 4030031.497 4598606.148 8873970.592 9150956.641 3861444.84 3778169.554 10767305.89 9573618.877 7240672.029 6551701.017 9374411.896 9505029.998 7083767.554 7376907.447 8282301.805 8101962.571 8866630.797 9220521.283 5287720.013 5154085.701 7587764.587 7503981.693 4483369.221 4129659.889 6944958.824 6875928.688 6769398.265 6469848.49 24651.82979 24890.34129 25827.66615 27386.53086 5469681.873 5306913.392 5324253.489 5467459.194
(2E,4E)-1-[(2R,6S,14S,22S,25R)-25-(3,3-dimethyloxiran-2-yl)-15-methyl-1,3,13,15-tetraazaheptacyclo[18.4.1.0Â?,â¶.0â¶,Â?Â?.0â·,ÂaÂ?.0Âaâ´,Â?Â?.0Âaâ¶,Â?Âa]pentacosa-7,9,11,16(21),17,19-hexaen-3-yl]hexa-2,4-dien-1-one 154265.4949 104234.8831 215831.3768 80651.20131 84084.531 116323.0405 93432.78941 89448.93377 101952.3115 100281.5148 116289.0863 129213.0555 114921.9777 79679.12554 81012.95825 85361.79612 101782.9882 89134.20882 5978622.018 5912571.341 338514.7118 326845.4008 9043365.463 8578567.902 109368.4336 110232.6338 96021.2033 93294.83069 104807.738 79607.59762 78706.84157 66044.82463 76654.57438 85103.58271 803782.5889 860290.6041 748187.9714 842304.9008
(1S)-1-Carboxy-N,N,N-trimethyl-2-(2-thioxo-2,3-dihydro-1H-imidazol-4-yl)ethanaminium 5888705.504 5528666.502 2334459.84 2349243.438 2489622.581 2292192.414 1179567.962 1260682.181 2518783.091 2352770.299 2355190.911 2380772.208 6319455.735 6118244.497 1699655.98 1724522.27 4173961.537 4049520.416 2974167.489 3222475.322 9581468.858 9525283.53 5861486.914 5724880.731 1981486.69 1881858.149 3222897.147 3378540.31 4845892.369 4321883.828 35268.98335 33116.44326 35494.73176 37174.00034 2453234.789 2796731.059 2641786.054 2502219.522
6-APA 1216799.449 1031259.916 563743.019 608886.8281 1359349.069 1727060.384 580027.2765 583700.9554 1537048.563 973284.2583 9139261.166 9094830.14 3491398.223 3611070.77 6849308.315 6631662.426 6367349.189 6460049.945 5478148.944 6202073.439 840488.6658 452345.287 487209.4796 481047.889 842380.2731 516166.4907 559379.2189 590595.2343 1439368.202 1080828.831 24522.04401 24043.55923 23073.63666 24927.40143 2493384.187 2629629.827 2460570.711 2546188.798
2-Pentyl-1,3-thiazolidine 881565.6023 689698.2419 1256463.305 855819.523 1169008.261 1499372.739 484790.8292 498128.8184 613079.7757 566132.5148 828095.2304 838328.0912 2091665.882 994206.6785 741598.2175 753282.2398 813623.6383 811012.1652 1636882.095 1664869.039 3719457.377 3188295.175 9941007.157 8666357.451 3235507.657 2833947.291 2722372.232 2367011.021 4088859.286 5028842.342 31821.82574 29084.52542 28629.73035 27935.73026 1049512.067 1336868.64 1460795.572 1036386.034
mephenesin 920699.1233 726184.737 1587093.069 1882780.777 1213139.827 857118.3159 1084052.967 2094151.797 1360559.233 1610971.837 2055961.971 863091.4024 1422839.055 1410186.204 1721831.661 1747034.153 876517.2178 997852.7618 714677.2308 1529634.086 4973090.438 4000894.374 9721780.508 10089420.39 2300973.495 2297891.502 4540582.777 4267189.089 1956437.977 1413130.692 2495650.692 2032950.636 1685197.651 1622060.418 1197982.386 1482388.967 1411816.693 1247574.6
4-Ethyl-2-hydroxy-3-methyl-2-cyclopenten-1-one 3697882.063 3402724.104 5158891.452 3862779.576 5166624.02 9626658.454 4018562.802 4151268.938 4797135.441 4931651.848 4708784.049 4635985.01 3323568.535 3158462.892 9169097.614 4777957.486 4322577.119 3925387.905 5244564.305 4221700.407 2755864.581 2661978.973 3920699.486 4365970.694 3629706.724 4748838.399 4868080.212 5477520.363 7374158.801 5008253.057 3412417.445 3079552.827 3562768.992 3928676.521 7018409.499 3884868.33 4537405.191 7415452.074
NP-020014 4157806.682 3157382.701 3395089.992 3297565.698 8783270.995 9571291.955 2619002.209 2614036.938 2186163.1 1888413.531 3411717.999 3854123.058 5629152.964 6328648.687 1122718.791 1281318.103 4158248.348 4957432.689 3614144.15 3670848.673 3026884.881 4468385.862 6839777.434 6752644.216 1248033.512 1247240.737 2822853.196 2911880.203 4904627.362 4838741.029 30873.03128 24377.00216 26886.71642 126196.596 2746919.229 2986899.569 2809280.996 2800251.015
cipamfylline 824963.0535 575313.4184 278754.144 301800.2692 2489797.427 2599535.631 285102.8317 295756.2942 1786932.135 498074.8123 1078879.504 966740.9841 5094599.284 5524868.63 4711913.57 4663629.768 8974686.814 10203707.28 1358654.644 1435646.249 4559556.253 4582076.449 6194404.874 5410085.269 341586.5564 387339.7773 4151690.372 4362259.652 2439304.689 1942431.07 43230.66369 41773.87608 49216.11766 56123.69071 324331.5399 2337379.714 2063116.878 2352475.48
1,3,7-Trimethyluric acid 8352876.746 8181162.086 5304032.948 4498290.359 7301447.26 7645406.44 4632737.96 4894443.122 6559874.537 5507708.734 9364659.485 8894288.06 9249702.275 9214326.012 6745110.92 7815927.218 7221204.888 9280526.096 7265608.263 7590328.429 7402929.199 7222028.557 7548055.971 6670244.47 4151615.234 3890953.599 6754670.687 7441116.629 6199332.655 5687294.337 55980.36542 93187.61999 59235.00589 38713.2488 6944066.555 6369249.289 5926552.772 7016982.166
Selexipag 1214970.91 1137636.001 754539.7282 1108190.772 1403266.552 1424753.442 709810.9439 725660.6406 1121107.651 921804.7892 1546114.292 1851716.353 2193386.27 1963378.913 898358.3502 922243.4195 1092444.41 1711485.81 1147334.751 1312178.986 8323633.235 9125427.301 6901078.377 6433049.774 2161853.227 2216510.761 3535596.837 4088648.122 4490980.955 4498740.848 48101.31817 45735.53743 50063.01863 52696.61368 1062651.996 829408.4395 1071924.416 749439.7524
Hexanal 5783420.179 5640151.468 5910369.862 5504895.866 7175965.391 7075452.757 4091030.27 4046982.221 6972167.417 6970759.127 6676734.679 6834715.755 6104536.783 5984868.565 5645879.975 5141398.637 6091811.231 5832174.847 6402942.371 5805753.124 5962169.581 5953549.225 4738765.064 4857693.073 7427359.702 7688303.145 8312543.412 7723826.131 7146179.195 6896026.279 2547773.382 3022357.089 3160479.027 2926870.764 8859357.672 8609142.398 9334355.384 8638393.448
2-(1-Carboxyethyl)-5-methylcyclopentanecarboxylic acid 1503141.573 1995962.505 3256690.68 3529252.543 1895551.005 2499377.756 1592824.11 1613699.455 1708907.505 1779678.922 3253667.622 2758956.081 2547199.303 2745989.695 1693229.807 1649849.682 4203899.637 4788740.582 1969145.979 1594692.574 3719937.109 3407080.309 8060042.395 9007950.946 4194067.847 4822207.622 7916585.584 7681096.416 6539081.443 4922409.234 1697859.67 1784362.794 500517.4015 1890716.221 2029924.267 1705218.714 1597541.785 2058889.534
Propylparaben 624165.7819 555867.258 4000415.667 3954061.587 1351693.665 1371094.966 873402.3724 795720.6446 780039.3622 645231.8191 4074086.857 4201762.965 1818022.73 1830345.798 1212918.457 1120727.84 3925824.264 3820013.907 1445988.58 1646339.945 2794246.09 5013230.729 9184181.161 8868552.492 1922769.824 3249173.886 5662974.301 5737563.546 7926850.036 7861633.534 579019.2934 516021.84 556170.2309 480972.4791 1723518.765 2321715.034 1982220.763 1849973.623
Rimantadine 4636837.756 4758969.627 7133266.766 7611270.263 8566082.453 8585583.531 8912336.362 9189225.845 1330740.926 1080617.875 2293742.199 2389263.093 2458362.43 2085022.934 1215088.386 1245637.711 3274248.84 3306518.843 2462515.741 2657172.309 8312627.798 8567495.33 2034915.656 1988961.743 1625347.322 1704632.983 1488184.146 1511116.512 8936691.396 8473666.12 97650.47668 121632.9323 130772.51 133201.1249 1894579.806 2185345.697 1920085.639 1976886.248
Olodaterol 7471357.463 7451757.177 5950306.13 5394149.248 8707452.983 7754207.795 5143987.724 4217017.631 7239091.191 5723106.338 6965143.462 6937429.398 6399859.307 7031693.199 7097894.03 6866479.454 6822066.751 6049651.089 5368573.16 5563289.381 8214658.8 8344138.15 8586053.164 8066154.556 5318380.876 5126833.204 6837592.752 6811348.706 9421336.732 8116640.417 853170.1047 1042914.531 944736.3026 882664.159 5335392.341 6910207.336 5945704.058 5594661.157
1,7-Dihydroxy-12-methyl-13-vinyl-2,10-dioxatetracyclo[5.4.1.1~8,11~.0~4,12~]tridecan-9-one 5066587.288 5270738.963 4234130.142 4045145.01 5745200.525 5690947.029 3673006.195 3502580.553 5115738.134 3962293.401 8591762.448 7779747.098 8307515.356 8356629.289 8994694.009 8636102.273 8585113.045 8235231.011 7601535.278 7293039.905 5557001.888 5570831.817 6105024.414 5848220.09 3736091.877 3598605.034 4548642.985 4482274.382 6068282.985 5508793.995 1160015.636 1496561.117 1288237.66 1162449.662 4756811.78 5984903.704 5429646.516 4935712.524
3-[(1S,4R)-4-Hydroxy-2-cyclohexen-1-yl]-L-alanine 3607725.646 3633474.519 1120771.728 936222.2143 3954522.994 4359865.442 856327.3964 905543.1621 5461075.569 4867599.686 3515016.287 3299769.172 3466523.283 3330486.279 8802923.334 8605128.451 8913059.563 9308878.936 1256139.986 1646891.688 3141550.78 3178150.396 4404680.189 4749735.582 4705674.623 4869163.878 3205179.039 3466041.289 3462905.304 3193513.111 633411.6218 187872.8525 32405.45798 158334.5327 3435197.017 3408008.583 3477158.114 3413318.436
(5R)-2-(3,4-Dihydroxyphenyl)-N-{3-[(3-{(Z)-[(2,3-dihydroxyphenyl)(hydroxy)methylene]amino}propyl)amino]propyl}-5-methyl-4,5-dihydro-1,3-oxazole-4-carboximidic acid 2386654.13 2235500.661 2153546.875 1872885.835 5059082.381 4313551.788 1458965.834 1856784.547 2156154.346 1707391.095 3915446.076 3234873.262 8275876.001 7010102.468 2149969.598 2169158.174 7590486.863 6708128.96 5065530.631 6018945.743 6007982.732 6213883.764 5920460.691 5182036.1 4448361.61 5446866.417 6493893.229 5760169.903 2673362.196 2468548.706 66930.53652 20913.99357 27391.69388 28918.12611 3762386.301 3720665.984 4112774.112 3623036.613
Oxindole 1225117.869 1116040.58 1105140.539 1156127.55 4053097.979 1386092.548 1398404.503 1765074.345 10809658.83 3775308.14 690925.4717 711421.5082 7360849.217 741018.0822 997889.5609 998936.0106 6362338.431 6113134.572 1113887.664 1648739.007 5009035.522 5038725.273 7531905.454 6951377.719 4126653.966 3962895.736 2567535.462 2942043.041 8575478.157 7955695.595 63138.14473 46089.21171 49870.9185 64119.44711 2518276.224 1918291.237 1994782.364 2666976.186
2060 1008994.38 911500.5351 2522593.423 2296578.946 2301187.798 2203493.486 712545.5645 546148.6499 826053.7975 707638.581 834095.408 792755.2983 844779.1605 867671.3789 803466.1288 322812.53 1013324.189 758202.3953 840341.5723 793375.1187 7220029.154 7297213.636 8428280.47 8080757.964 1266972.018 1336193.942 6454965.116 5588136.089 2567094.581 2243234.829 487617.4443 582477.489 699491.9402 560957.6416 2900278.41 2740858.259 2969406.767 2827775.975
L-pyrrolysine 363134.5887 391272.6827 1430348.999 1411557.706 1791815.655 1838230.752 2414755.798 2511359.233 2188106.19 2067737.663 1287456.503 1309362.026 1656565.712 1749002.344 8716445.224 8988773.278 2494547.45 2703896.083 1270431.554 1277300.358 2405363.898 2390831.54 2132821.82 2118339.21 1209029.905 1270535.787 1736947.623 1769455.326 1477173.53 1378521.534 80746.00791 87269.25148 110548.8769 91893.90228 2208373.542 2092694.062 2164541.374 2188670.986
ent-prostaglandin E2 1132909.445 1046256.566 963764.9348 859921.7046 1211262.949 1256778.61 1226151.496 1283842.708 6113140.269 4858497.23 2717483.08 2508227.323 1320695.582 1317736.764 1313340.686 1361619.678 1272552.741 1245832.16 908598.5933 922767.9327 7382028.079 6852447.641 2468165.142 2208291.762 851985.1761 873998.3734 3306623.039 4482832.721 4865502.713 4384765.346 39326.82269 26356.98904 30647.4539 32372.74848 1889816.284 1721547.4 1473657.166 2020008.38
gln-phe 7896895.147 4201932.511 1017785.683 987793.5312 4474670.448 4215132.614 1313086.302 1462798.054 3307640.629 2114434.761 4178606.893 3277059.865 4020393.533 4259118.28 2331221.052 1835163.16 3594923.881 3503195.576 2316098.676 2255343.746 3734685.42 6831867.691 2870166.454 3977888.201 1579463.923 1777803.649 2957009.673 2649169.919 3250954.269 2349015.934 57404.90617 60392.72183 65968.293 68363.98205 2397018.917 2250494.844 2440806.222 2336992.315
cuscohygrine 881164.8541 951894.2874 3393709.144 3514130.12 1022576.012 1051305.601 781727.025 899596.4121 1228285.492 1204002.715 3642483.158 4093080.697 1062974.981 1040971.509 1541645.004 1410036.662 956732.1029 1038205.642 909459.3661 1054560.109 7848527.289 7884655.1 1412422.24 1552855.092 1219405.972 1106416.957 1344502.315 1285830.364 931732.201 836139.3486 342233.5255 271402.2254 299150.7044 247336.3216 1027567.244 1202525.958 1146946.725 1041237.617
met-pro 7726378.179 7714829.402 1046111.363 1173240.221 2158162.657 2543759.728 1190461.696 1083664.535 2668014 2151209.537 1441102.721 1497230.028 1853193.271 1415135.329 899986.7979 1056399.907 1543445.5 1353836.401 1019367.642 981545.127 1539624.806 1409759.469 287662.9941 315913.4355 620425.8946 678282.9994 1266288.572 1238439.125 1000578.061 905817.3177 40969.48188 43666.38657 45572.14162 47331.75121 1305897.441 1338475.341 1264097.713 1330333.086
Marimastat 1296361.284 1373212.528 85048.35686 1559662.815 1518191.675 1399458.945 2342172.478 2359542.089 1390987.591 1144113.383 4965721.329 5046211.053 3475392.88 3764676.36 2409463.269 2227049.649 4557207.233 4401256.332 3902232.642 4052113.337 7075892.455 7478514.681 121040.3404 1707477.955 2839201.182 2794314.801 2782821.949 2763213.804 112110.6034 2916945.777 21438.52012 21681.29633 24183.69407 24945.04377 1972183.463 1733271.935 1746780.339 1994097.01
PS(16:0/16:1(9Z)) 289582.158 296495.3064 153318.3698 103864.2182 101769.4319 119401.7915 106363.1011 103510.6748 87353.65352 83973.87793 326383.2115 294745.3854 176859.7413 224800.3439 118874.9582 106971.0179 100016.9021 89221.10945 1619238.711 1514431.549 312278.8058 297111.3271 9122057.22 8834755.406 100078.6447 95259.4301 142037.0015 147062.0501 98888.22486 116061.2483 121051.4028 75240.72098 75087.4622 61398.52548 366306.5066 190383.4304 368412.1397 209573.6559
3-(3,5-Dimethoxyphenyl)propanoic acid 687173.3078 635783.2582 544713.6789 645820.0434 319270.4362 1200820.724 212700.8192 140071.6016 411353.0124 304333.1762 941751.3959 858586.8374 387479.3088 334374.7559 65444.9706 411147.0142 465838.4977 260656.459 362511.6466 220996.4964 3280247.801 5176116.092 9661105.122 9198944.985 4647945.338 4493611.061 1518543.263 753256.8415 1155296.371 1133393.883 1034756.532 697274.8867 572244.006 508358.9251 504939.371 1014012.419 906321.275 670346.7875
met-tyr 5431716.889 5899619.712 1809254.018 1827365.109 3656207.11 4093349.06 2203734.102 2539551.747 2524767.052 2539223.123 7078708.875 6544051.307 4452622.194 4311763.034 6204920.298 6209247.775 5656487.444 5501325.137 3763381.893 3663982.934 3778920.585 3348178.563 2752345.301 2614850.384 2403176.181 2328514.432 3051598.451 3279228.407 2976249.276 2346132.179 48004.65933 48136.93792 55093.7819 55601.10059 3086162.743 3118201.81 2811187.478 3195164.95
N-Acetylvanilalanine 5930843.897 7154122.661 1380834.213 1160804.844 5025342.626 3550301.122 4637232.46 5011761.905 4863630.857 4908052.534 3280757.272 3701285.706 1379154.095 1334485.242 2866136.63 2874478.77 2181800.749 2051510.278 2219692.674 1733947.56 7215927.547 7197327.139 5959147.53 5137505.749 1354982.683 1733939.189 5641033.052 5797867.485 6414401.445 5782137.324 103201.4356 101898.6331 145960.8114 48670.97994 4532220.578 4507267.586 4504781.587 4534313.376
Pro-Hyp 168155.7812 172831.1824 1109058.932 1255590.144 3409395.638 3354228.673 1082048.615 1096299.207 4412564.921 3639582.626 5394587.637 5338059.051 5117670.356 5065809.072 7121064.525 7317195.338 5097477.476 5346135.961 4929596.406 4629922.98 8019656.497 6709916.832 7097639.727 6792012.02 2641702.534 2506437.236 6187596.039 5649612.452 6184778.576 5580043.171 37856.66172 22811.54805 21891.13825 21165.53608 3336625.797 3864720.367 3526349.749 3481530.752
leu-cys 3429982.149 3509103.618 1420669.079 1397801.513 1565448.789 1762397.328 2452812.764 2542218.68 838186.7436 787926.1042 5961396.738 5853649.557 2017848.732 1915768.947 4083055.866 4099731.249 3218252.464 2975337.872 2292072.298 2643557.032 1052401.369 996967.7729 799076.36 729109.148 1836832.339 1956269.768 798605.9821 915365.194 677661.7611 737716.5768 188795.3095 188330.7141 218927.073 35314.10425 1665611.196 1741249.563 1574691.447 1731880.44
Nitrendipine 1635913.891 2773587.891 708864.8405 698678.4027 1019861.783 2056788.589 580368.8889 613199.4905 763069.3661 654112.1901 1125543.237 1143993.476 3050138.467 2416433.698 478415.3908 851421.1168 2456440.621 2485087.241 1572559.147 1357637.592 7206557.719 7674307.827 6009197.446 6719519.961 1553353.161 1420945.016 2234968.864 3165210.024 2640676.374 2693624.69 95498.23384 74960.37374 60059.43488 50838.37961 1221303.555 1221303.555 560548.7784 472150.8914
Methotrexate 60113.71959 59211.10696 769793.045 810475.3483 1779873.582 2012314.428 1931582.758 1910813.601 2870697.356 2076990.823 3521223.232 3599143.638 1921000.103 2173399.087 4067265.922 3827468.359 1621815.228 1539679.963 1457155.394 1796403.635 6391749.332 6282999.523 3018601.824 3044072.08 828939.2493 981555.3409 3182051.487 3920712.456 3507480.132 2548049.854 29455.65295 28125.46154 30988.83731 37678.06301 2423155.35 2287451.613 2200646.705 2497903.796
1-(4-Hydroxyphenyl)-1-decene-3,5-dione 137091.706 128438.5281 1158856.141 919615.299 336188.033 323458.5931 179354.2661 66368.48116 501541.6797 379062.0419 97090.75706 109163.0444 1614611.479 1697264.746 241016.9205 192086.1756 177811.4259 225522.8403 194283.063 254155.6186 4435388.355 4683877.644 7245732.136 7134156.409 3436148.988 3183168.568 5580934.884 5791037.624 4802281.839 4544047.235 175056.5171 93437.26615 46057.91322 98406.88878 1116710.465 1395769.64 1119539.223 1203554.948
homomethionine 2898412.114 2933379.103 1906376.477 1882261.253 5026849.402 4722904.926 1243610.379 1028747.147 2963076.289 2520864.623 5181002.659 5390790.849 4473033.754 4716320.916 3249399.625 3262151.055 3792580.475 3979533.976 3649560.306 3847602.773 4129902.449 4233314.111 4055702.277 4174043.21 3097843.438 3172737.591 4517300.736 4572271.597 4558481.304 4367794.257 106597.3229 141211.2089 136552.1733 145597.7229 6550422.544 6358657.454 6711254.314 6433776.197
asn-phe 5102850.387 5657648.69 1607351.048 1540687.484 4510850.615 4760328.99 1675787.479 1507428.709 3241117.557 2841362.404 3819037.045 3699335.243 5106922.115 4908348.035 3288691.247 2926440.104 5187772.798 4448044.168 2974465.524 3036894.806 6739581.443 6878062.396 4795047.051 4304192.719 2572506.258 2443879.135 4985114.671 5024870.625 3444934.314 3291329.257 37906.37804 38919.02759 43016.75109 43120.3653 2822597.508 3164598.377 2949679.922 2880294.721
Ethyl N-ethylanthranilate 5371063.035 5153270.223 4598873.931 3977212.691 4843741.387 4581295.666 2971406.228 2920442.216 4911384.495 4145509.788 5805435.543 5854207.714 4736701.231 4705824.386 4705858.758 3742025.329 4213297.106 4928501.653 4449534.794 4634592.78 7108946.355 6744512.736 7137288.999 6232781.595 2552264.424 2482436.689 5368576.925 5069323.281 5994675.052 5069981.82 300756.6754 360904.0825 249804.1921 94418.94645 1014509.545 958747.1335 1048458.558 986077.2219
1783697 2484831.232 2604847.174 1855473.585 2043762.354 1715189.463 1647364.743 1913768.606 1816441.741 2748402.907 2324267.153 2058808.131 2016481.782 1800018.025 1854425.666 1494384.457 1379354.753 609243.0891 604719.6281 1717934.017 2022903.414 7040093.482 6463100.226 3681104.51 3839342.156 3875600.389 3706802.476 4167042.499 4054627.472 3328918.529 3267018.183 189343.9409 155595.1634 190011.9375 199548.7676 1943444.307 1859878.191 1886278.851 1935398.208
Zipeprol 85352.84015 81301.93652 57209.80322 62718.53557 754521.2217 667335.8264 92306.02833 150576.2259 224655.0221 182292.6702 320132.6759 164030.2609 223241.647 317815.55 328714.5488 324971.653 267338.7479 235808.7194 393079.4225 231392.7509 5478322.469 5936361.239 7092432.236 7013381.648 1999970.767 2397037.799 4251385.813 4363417.167 4695899.826 4250748.629 29404.71024 29692.00525 41234.69238 31414.49768 1001063.951 1090338.369 903660.2489 1060306.276
2-Decylfuran 4958237.376 5000489.798 2995919.559 5801150.003 4106220.63 4535927.092 2531299.739 3755284.433 3984667.389 5522461.473 6213812.989 5801251.188 4438732.173 4570678.311 2788450.925 2941033.371 2103373.404 2176260.125 2601935.315 2123972.981 5524292.7 6647427.311 5100541.216 4483683.679 2548195.021 2341407.833 3813658.945 3528960.821 7104226.206 3688534.344 2438251.843 2214778.139 1842849.362 1112539.869 2671516.971 4632993.955 2673520.322 3353910.453
fructoselysine 6-phosphate 2332211.272 1851495.707 3353199.677 3103574.638 3917809.231 3969674.921 2640413.079 2901902.9 1833155.784 1472684.115 1970436.625 2221515.12 4494490.048 4406965.15 2020507.691 1989283.171 3203836.383 2876363.9 5031283.136 5594654.377 6243547.789 6623875.46 6684357.114 5862414.928 4914268.357 4672545.934 6638677.298 5684899.377 3133665.58 2645220.307 86802.52015 27231.21597 40729.14717 45502.48516 3475148.058 3781061.88 3625084.684 3510541.059
NP-016455 334768.1445 365446.432 364432.4851 406948.7028 247236.7732 455663.4684 293930.4318 200064.1668 515400.4384 239062.4006 224438.9926 198039.8389 479692.3601 629899.0817 376886.2841 402852.8841 146122.5962 164588.7332 286697.517 268047.6305 6452933.646 6202181.687 1279732.41 237662.8924 1029364.285 888768.5256 1164600.084 1233120.323 1190660.764 164854.8529 22375.63793 22101.37602 49602.29807 25676.09687 566888.6257 636145.2422 502752.8585 610878.1867
4-{[(1R,2R)-2-{[4-(1,2-Benzothiazol-3-yl)-1-piperazinyl]methyl}cyclohexyl]methyl}-10-hydroxy-4-azatricyclo[5.2.1.0~2,6~]decane-3,5-dione 2876512.151 2509865.831 2125629.17 2243838.802 4075831.586 4279333.032 3042141.971 3200417.392 4470738.905 3754842.671 3359751.867 3448352.168 3809027.91 3688291.747 2615741.883 2347880.947 2714516.341 3454676.742 3605780.63 3443449.525 5582439.829 5418543.973 5925107.905 6545975.983 2469853.341 2564704.474 5300341.397 5471404.143 4398638.734 3752026.351 57890.23661 31458.93847 35373.47515 38986.23194 2908706.002 2820122.186 2898202.56 2886819.258
Bethanidine 844086.9646 811868.6982 1427786.106 1147483.304 1522326.705 1399037.941 993366.8287 771722.6367 2915449.999 2353766.3 6704697.234 6357958.173 1372203.674 1326637.466 393750.8933 362725.6843 424764.6127 361668.6172 550489.6754 431373.6818 6010367.807 5440955.79 3003995.233 2845364.152 2943573.6 2796925.136 4171912.207 3427765.631 3520109.204 2822505.484 27684.66256 28231.70312 27590.68144 28459.33032 1234498.786 1254245.916 1223550.849 1244232.093
Valylvaline 3278278.993 4340498.776 1513115.709 2144227.438 3894055.315 3891164.996 1247876.909 1453227.287 3534396.54 2886969.752 4558963.455 2636423.591 5258186.562 5677664.646 4411887.006 4960928.719 5547951.727 5065289.464 3098104.002 4069721.886 5352595.979 6579149.933 2808904.779 3404717.161 3330391.86 5878367.387 3421423.302 3318205.795 3231307.313 4657508.175 70524.22193 69760.42954 81946.21362 82138.04952 3543219.839 3466690.409 4069269.71 3340271.727
Hexadecanamide 5103343.548 5589167.682 4331934.534 3969137.404 3172402.598 3817011.993 4032701.045 3765423.917 88997.5505 85772.00807 1561068.995 1391874.984 1727102.719 1951648.234 1412960.315 1091414.977 1296991.677 1402082.262 1189758.825 1051888.628 6780311.718 6595469.737 7774937.895 7072452.625 6452622.947 5533554.416 3918598.021 4055717.307 4091210.564 4253152.278 333673.0679 535401.0602 409571.1636 248067.0566 1750230.694 2458366.885 2679123.68 1853996.076
Palmitoleic acid 3057756.964 2743224.59 4359746.853 4341677.775 6873427.174 5011301.984 1885100.504 1244521.116 2849247.161 2431799.196 1574392.296 2275483.942 4290578.325 5022602.967 2060417.635 1522603.803 4256426.981 4930136.126 2200278.119 2521812.156 5842572.29 4367098.503 4587552.264 4515885.276 3390652.577 2431914.035 4128900.834 3634462.933 6502469.951 3184089.965 929121.3195 154040.5129 1227689.212 1333288.002 1971825.917 2841049.602 2257738.381 2069178.218
Leu-Gly-Pro 585316.682 678567.3027 324722.6735 263302.1135 612181.0016 570991.3394 182840.5877 288177.3526 702081.1779 532974.4328 1272276.882 1131976.662 633876.364 574530.0961 438194.9459 447557.9955 682015.7188 782955.1819 434670.5503 398704.9241 6342452.145 5351390.931 515062.7119 369260.4355 641968.8219 804149.6759 1218340.332 731059.347 919446.7923 779050.4987 41780.79944 45892.30749 48987.0763 52246.24048 808996.4844 889804.9404 782316.0716 842624.2934
Thymidine 4616383.493 4820531.565 3479342.316 3265996.646 4442323.316 4808540.613 2186109.123 2213166.916 3597022.167 3086270.482 3733533.517 4146017.601 6255890.714 6077715.777 3591310.453 3678168.382 5178714.476 5503829.979 3179066.154 2920813.065 6253207.445 5956834.125 6873934.909 6718178.384 2620183.687 2621811.713 5946396.008 6445655.54 5920123.444 5046999.947 31432.0609 28766.80075 49003.19454 30705.28274 3690323.927 3467505.929 3351024.407 3715301.192
2,5-Dimethyl-4-ethoxy-3(2H)-furanone 5607386.261 5101477.408 4093226.376 4635852.266 4260558.059 4552909.383 2444509.805 2428522.276 3667852.56 3356188.351 2948514.243 2892852.443 3523631.981 3765459.654 2958016.882 3000149.017 1875082.871 1807021.042 2234307.832 2181339.884 6643279.463 6529767.342 6819311.383 5995160.464 6778627.801 6164300.513 5612336.543 5202898.207 6931904.792 6127334.451 233678.2986 249575.8601 322731.3568 316360.8508 3243522.076 3058180.419 3090348.129 3225363.833
1,7-Dihydroxy-6,6-dimethyl-3,5,5a,6,7,8,9a,9b-octahydronaphtho[1,2-c]furan-9(1H)-one 581949.7662 544631.0725 729150.126 722359.0081 734314.838 746020.0692 739297.9189 782745.2323 1169293.583 1118709.177 518318.4111 491539.3661 644073.5197 562854.923 103343.2349 1033575.731 1162837.392 1137800.834 1198264.17 1004468.763 659726.6402 673309.2102 5317060.825 5470947.267 1763406.097 1445997.088 3450031.593 3381091.111 4636501.073 4375873.4 527875.4381 139493.6921 128249.6231 1213640.111 978497.5181 411311.706 411311.706 2416528.086
3957 856975.9227 507836.2932 1879545.748 2529203.35 1241382.414 1724304.668 1355388.212 962761.7191 666157.4969 666769.8951 752617.6488 607990.345 1000441.728 944591.1538 885458.068 1196005.876 1387976.571 1553406.96 1522080.836 1294166.083 2075751.048 2099498.552 6361622.878 5862199.872 2438028.953 2802498.527 5963903.921 5997496.756 2153214.93 1977242.055 578888.9525 510368.3867 577722.8214 522293.3566 2090895.065 1606438.209 1726717.34 2076888.407
L-coprine 136078.2375 144955.0707 254306.6485 253350.7985 364676.121 318186.3483 81891.54627 114330.327 135090.6617 150407.7811 198772.3025 227898.5871 605998.354 620431.0282 189000.2886 172836.4106 249844.438 285249.566 613258.9948 601494.2778 1371942.467 1464705.745 6313909.12 6085030.127 1323394.96 1335615.504 2056649.226 2147788.197 2815225.499 2546118.347 39314.46955 21856.06533 44573.88344 28863.13497 771623.5448 738411.5705 770077.2015 762139.2201
Luciduline 3420991.076 3392732.978 5331536.959 4977395.137 6147740.987 6645144.468 6074275.036 6681096.983 1173215.444 976231.9473 1741655.39 1741660.582 1780194.05 1727296.948 866138.787 873453.5517 2403480.345 2285953.75 1931488.378 1907411.223 6104218.274 6054566.362 1625483.546 1388739.019 1151130.958 1110406.063 1203902.927 1065466.432 6665773.179 6125946.494 61796.63361 72402.09531 92394.65611 110872.8367 1468679.622 1668469.392 1422243.954 1545611.631
D-Panthenol 528172.5143 454438.6297 6432415.076 6309265.785 506858.4186 662548.9503 281341.3341 275858.3841 821344.0427 690184.6479 493068.8175 382743.8452 178021.9098 560668.5652 549356.8644 506777.312 498535.8388 809978.5814 874835.2723 1037246.449 1528334.862 1855432.195 774195.3683 947839.3231 2271339.728 2751877.271 839208.8599 892566.9914 1115497.675 982273.4071 112029.4141 123716.8517 117544.5881 32968.40214 608635.0186 708214.5292 564365.9729 654335.0368
3,5-di-tert-Butyl-4-hydroxybenzoic acid 4726137.239 5540694.676 6111325.718 6274543.949 5536659.42 5595509.028 4489982.815 4444600.659 4109612.574 3755483.699 7087361.496 6572566.287 6943157.93 6839288.529 5895922.384 5359073.304 5767431.374 5170480.623 5169721.642 5280569.542 5515097.667 5751191.979 7287460.088 6884628.776 5710747.067 5389489.204 5741850.19 5001106.602 5447826.315 4640929.076 1451840.15 1436756.072 1126689.564 1289298.579 4484318.833 5874754.812 4491715.2 5002753.854
Capryloylglycine 4995966.182 4913174.946 5449884.531 5369209.869 5839510.002 5944703.129 5553002.697 5386525.323 3392638.003 2953908.957 4666580.282 4597815.32 3314231.515 3251261.943 2946424.693 3137857.286 4174720.9 4295753.03 3134827.056 2992056.436 6592953.496 6574015.723 5167590.582 4900358.956 5207273.273 5226786.389 3373784.804 3717629.29 6071773.63 5837225.367 1425379.082 1664092.006 1740633.721 1735953.22 3516104.024 3715064.629 3506203.73 3585273.146
Metalaxyl 2147338.097 2143605.569 2018771.348 2003021.953 810691.4659 797858.231 1414678.437 1616839.287 7407652.196 6565200.387 876037.8849 1045518.402 3272994.292 3256681.153 2294846.411 2163580.499 355424.4561 451753.4624 3896381.867 4090958.766 2273844.877 2340964.48 912840.7428 889849.8036 1426705.059 1407535.274 870363.0683 810508.4477 4405946.651 4574942.643 126531.2164 22610.34361 25545.76817 99787.60561 1867537.004 1701450.343 1810770.607 1841567.556
(2Z,4Z,6Z)-2,4,6-Nonatrienal 1198961.419 1233045.984 1311062.968 1333311.473 620939.3412 646197.2191 547798.2857 437406.1919 1088832.816 1123335.488 152727.6503 1223363.63 924721.5235 1039610.017 1047551.167 1135903.24 1474040.417 156862.4632 1376659.073 85647.81494 5427727.887 5053987.446 6065296.472 5726222.683 869948.1493 909122.4988 2812163.022 3259157.033 1103607.973 840138.9957 827214.3569 858739.5393 994143.585 985248.2631 591813.6035 468678.8593 546803.2109 571116.8491
6-(1H-Pyrrol-1-yl)norleucine 185350.623 190124.7684 1096022.241 1018218.474 2989878.653 3138632.038 945076.7703 1008533.597 4978104.741 4594994.491 4165080.578 4626857.414 4381770.573 4391658.934 6030374.586 5586273.559 3399089.327 3639590.535 4312388.662 4127063.531 6826442.61 6228068.262 6270882.99 5809089.149 2462482.176 2463439.23 5368166.66 4881426.951 4567820.756 4049740.152 34715.45072 24668.14617 23000.26867 21688.20649 2734794.994 3067862.99 2417899.039 2921415.95
2-Amino-9,10-epoxy-8-oxodecanoic acid 338786.0727 282211.3684 444657.5751 516147.1216 260980.291 359820.9621 252597.0451 267794.0489 307977.7839 269507.5583 235509.9025 266689.5371 746065.2983 633739.4192 372259.3089 427594.5603 754808.9883 702777.6978 428216.1938 362340.8147 1975279.414 2425576.345 6112498.651 5727706.064 975133.2069 896984.8459 900283.0459 693567.7404 2188521.651 2116192.495 82190.62914 72350.68188 71748.13199 45179.25535 489101.123 554838.3512 561679.5242 484351.8727
Docosahexaenoic acid ethyl ester 880336.6868 118660.96 522116.6008 398807.1982 552613.9946 399033.7772 267385.1884 133747.7917 101837.2635 99332.32256 157003.1796 411757.8393 3567339.563 4200064.903 81131.77602 89000.97879 91898.78744 89652.59201 760475.3527 589291.6557 3912482.992 4119507.645 3507516.541 3083138.232 1100425.85 1034197.387 928038.1634 848166.9218 6016382.309 5233401.676 148897.8084 112880.6254 119798.7386 100637.8989 367416.2929 1099329.6 765791.9573 551504.1755
Basic Violet 1 239115.6846 514590.1651 256819.217 293573.7767 4172560.329 4593419.978 215191.2775 219553.6934 2016029.074 1891813.478 1845561.921 116838.3718 1703844.529 1516526.906 1178857.518 1137721.802 8955001.072 6514298.889 2552037.413 2589797.124 1169065.715 934850.9083 833702.7624 547939.322 5877205.51 3931425.002 4457128.996 4113556.712 568461.0764 414765.3977 128579.1183 150886.1472 253578.982 329580.2124 977200.2928 1326884.077 1237772.743 806961.9597
4'-Phosphopantetheine 426507.5484 564720.1928 306677.1386 227051.2935 533804.7147 423208.3132 280542.4035 394765.8131 394178.5827 315697.23 240456.2007 210501.412 182338.3094 193865.8047 232512.776 252134.7543 263716.8023 256328.1467 242421.285 278410.8022 2364175.995 2883455.923 4966095.545 4684695.868 538557.3292 604800.5316 981019.2689 1650910.231 1717564.678 1737958.324 15916.41556 18065.62964 23570.89662 25232.10438 352831.4755 581745.5052 282565.5007 383957.5184
3-oxo-C12-HSL 598101.1632 721568.3719 3177474.157 3290216.696 2826982.619 2834207.447 2467656.965 2663599.243 404365.1931 277505.2461 2134134.386 1986895.381 4157999.904 4237560.817 777356.1008 760438.2836 1599650.439 1661960.674 2162107.49 2097283.453 5507246.531 5752488.172 1328879.949 1123234.089 345222.4402 357862.0382 282137.4075 180761.8707 3642284.378 3174378.246 28987.73694 112668.1648 91993.16687 102367.2629 1181008.714 1096271.813 1148873.383 1168386.766
(4aS,5R,6S,8aS)-5-[(3E)-5-methoxy-3-methyl-5-oxopent-3-en-1-yl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid 2668502.392 2601595.262 354385.6473 345483.9581 4889944.773 4543306.248 1017495.43 1067364.704 5019727.301 4045384.71 4881063.073 4757560.859 5679284.446 5695828.241 2911879.37 2747089.352 2049082.415 2109760.57 651247.3031 516586.3396 215583.9959 182190.7603 588197.5962 558573.4315 589750.3378 576148.3066 744965.3754 716402.1365 791347.6094 739485.8257 41777.95819 34999.10596 37158.31059 41868.43855 1429397.836 1581375.084 1558036.69 1421653.769
Val-pro 1568007.253 1588345.284 803244.789 918544.5701 1788954.638 820668.4987 839082.912 714142.0712 779756.9847 1057938.473 1236823.25 1482991.2 730384.9002 911543.7194 1078371.654 1030474.361 1577135.845 1521958.394 802249.3016 1550339.61 6465633.667 6454301.495 3634379.199 3376257.706 1627609.604 1658095.975 2591626.338 2028560.699 1740554.697 1860509.991 60273.80507 62178.58146 57038.89316 43503.67681 1245589.66 852019.5392 1473387.859 1052302.275
3-Tropanol 784172.8432 824836.7865 2044875.676 1803402.022 1981936.503 1828293.489 1294710.367 1390249.662 3309013.547 2709799.292 2682124.167 2502076.969 2554903.357 2292710.206 2808544.36 2661900.75 2080408.756 2191308.365 1694942.728 1595264.005 5065746.431 5449710.39 5767029.291 5592531.359 3005001.385 3139721.518 3719479.952 4013476.523 5681499.061 5121106.432 160099.2859 37744.62977 210239.602 212023.4538 2955144.848 2756052.408 2698792.761 2990080.982
3660 473201.6221 799933.3388 1371725.717 1434390.881 1566074.86 1244358.717 269609.2477 391378.3033 546549.964 567144.6145 240533.9424 385300.5249 310266.6369 639310.7195 242921.1344 135020.7155 1885104.215 1769361.517 606141.7479 612649.6409 2879508.611 2851826.545 5526058.987 5992909.767 827588.2088 888035.0278 4141150.174 4181388.41 1111118.938 1162625.091 406748.9839 23540.35993 447588.1052 488857.814 707285.0476 763990.82 686651.4513 731815.8198
N-Methylhexanamide 368113.2342 592020.0171 581789.117 358112.1892 602700.1923 595392.2974 156659.6276 247359.9042 301294.7051 273927.1161 465633.721 490371.4091 985159.2639 909041.4243 193576.0966 180611.8414 528667.4644 437131.7973 808416.6716 752147.31 1042542.655 1296669.598 5685864.392 6391963.147 808140.5751 769900.5692 1607890.841 1271873.636 1612805.683 1505684.861 30871.56046 27026.44828 200290.5581 24692.84422 800508.1371 645822.0224 774827.8969 752508.3318
Pramiracetam 2206464.128 2241798.797 5983095.652 5397359.307 3937871.376 3825094.521 3941578.686 4747056.553 1322963.018 1242204.215 1982431.749 1866482.018 2629153.282 2327490.982 1535322.921 1649015.101 1680765.644 1814674.902 1612216.801 1402707.028 4486268.829 4491287.105 496854.3157 482505.9948 1602834.521 1563005.715 412420.2456 306997.7394 3633758.256 3324160.229 86598.62387 72092.86493 72902.9144 37345.96255 965166.5617 1008945.469 1019668.71 958948.2578
(5E)-7-methylidene-10-oxo-4-(propan-2-yl)undec-5-enoic acid 2563038.354 2578473.075 807578.01 767069.6479 1201868.307 1298241.035 480929.2341 444889.0216 455579.7553 245176.3527 1156423.95 981306.4792 2183364.663 2236207.121 2145225.104 2102656.439 1089540.224 962921.8647 1049263.147 965692.7958 3394393.636 3633264.287 4627790.29 5510356.692 1325962.79 1399430.48 2110020.85 2121764.845 3763669.614 3788468.049 47864.26453 264600.5884 338332.643 383102.8761 1221839.335 1079740.366 1280731.01 1158417.267
N-[(2S)-2-Hydroxypropanoyl]methionine 5863930.044 5973034.529 1237871.71 1291744.24 3011613.826 2786650.094 1319757.75 1345357.209 2834258.593 2510693.827 1959681.091 2055214.154 1749048.797 1870424.789 1212814.739 1219230.023 1219260.664 1324107.311 1525997.771 1552307.362 3023051.362 3067266.533 1227154.697 1286436.129 1529797.062 1565044.363 2254833.651 2145162.102 1514364.09 1434041.373 46181.29404 25852.82117 46320.37538 26874.97951 1611365.563 1621538.847 1485613.308 1651849.059
(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 1835524.807 1705661.257 1502713.205 1302501.027 3124747.774 3061882.38 892434.0213 950183.4069 1358488.421 1315794.956 1422860.402 1335054.147 3513818.245 3351990.658 1207774.231 1015326.802 4631171.592 4093283.1 2415690.953 2527807.056 4912466.717 4816651.023 5555570.831 5700624.136 4118585.003 4412270.857 4614352.185 4382090.8 2593909.979 3118158.135 71290.7288 22079.44477 29145.74893 30750.51569 2056882.887 2153336.516 2194881.761 2035710.309
123692 5795611.688 5894696.059 4003940.725 4292127.384 2746454.505 2843135.449 1893966.251 2035399.397 2511766.043 2249130.208 3537379.794 4202077.874 2168173.599 2487955.67 2473234.833 1901211.361 1647405.365 1696767.755 1555804.49 1835470.661 5898115.1 5964434.35 4166929.153 3770926.189 3941789.876 3437240.379 2280257.753 2535303.269 2973832.789 3136417.032 880441.8673 1353137.132 1178276.456 899946.6523 2268933.705 2847495.76 2668152.568 2343426.444
Ser-met 4117897.675 5196741.75 563600.3331 688278.6134 2112335.089 2345604.754 1422225.278 895561.2572 1562481.169 1273703.626 2727830.753 2444634.166 1561329.575 2832802.799 2374399.965 2363565.821 2045072.19 2126458.19 1407178.075 1456499.836 2279928.461 4532671.723 1728838.118 2411562.058 765068.7761 1380310.127 2479076.876 1941095.043 1900516.393 1664953.143 32979.46363 39510.54381 44993.86807 53175.59159 1577035.036 1555261.977 1303053.832 1689214.217
C8-HSL 875114.9558 827923.0312 1121272.169 645416.7808 1579294.849 1535343.89 624153.825 640028.0074 1459158.141 1160045.079 866352.9463 960018.7144 1318084.977 1343560.468 1797693.126 1878359.4 622672.2226 651999.4154 1151785.316 1032205.759 4970365.823 5135094.053 3021013.733 5991883.749 2965510.586 2777183.917 3721597.363 3879032.144 2867825.194 2529006.995 833811.8949 215012.8333 195029.6735 134207.4082 1045702.432 1822305.722 1264461.384 1261325.975
3,4-Methylenesebacic acid 1956987.079 374038.7359 965308.6405 1059546.779 691649.1249 811779.2649 736932.1202 489504.9267 1838337.288 134348.1608 718412.8279 1585451.361 1378312.287 1367916.086 344915.6488 671976.0077 1140063.215 1268096.767 388373.3608 667305.884 3888838.747 3769334.47 5201807.432 5168835.509 727402.2546 713630.9895 2589249.837 2817705.548 830290.5138 729972.7628 1250939.821 930500.8817 1288102.118 227983.8834 836280.4003 539897.3392 641464.6225 835790.3673
2-Isobutyl-3-methylpyrazine 127721.4923 120961.6322 114528.5423 123672.3577 233892.4678 166938.0233 114765.892 120341.6102 182284.7308 143244.1058 144476.8163 159203.8057 150414.6462 138819.0694 169543.5227 161466.1835 166105.8091 170472.5346 157132.2107 160115.6028 463492.2086 417191.2523 5252952.783 4969988.513 205650.394 309665.365 562885.7558 437127.1796 856107.6165 764400.2558 37846.23823 40162.77877 33521.09476 40368.77744 298483.946 285362.1773 280040.5524 302128.8698
Oxcarbazepine 701339.5314 737907.9779 5345063.748 5305247.286 1213704.701 1117323.438 542758.8774 503747.5642 1392113.884 1363121.238 1309530.927 1536402.219 2465854.241 2541692.429 2257794.431 2143612.668 3620118.413 3763285.822 1149944.239 1231605.923 890545.7177 995614.2355 1501114.185 1548077.962 554239.2273 569813.5591 3231374.223 3995448.934 1006500.153 996896.758 32183.96198 31200.44369 39313.34562 47461.47105 982964.5158 1145627.245 1075419.025 962924.9836
1-(4-Benzyl-1-piperazinyl)-2-[(3R,4S)-3-{[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl}-4-piperidinyl]ethanone 151202.9157 159730.467 134292.734 142095.7262 282699.6438 392693.1654 1065019.411 1086275.439 130409.6389 205760.0254 148144.8771 149330.2598 857372.8523 969985.0665 152444.248 96931.64558 614175.8652 486356.9674 116295.0685 107672.476 1650181.057 1425428.176 464929.6736 190637.3167 5535575.598 5791482.452 1616590.789 1311216.878 279313.1386 397038.759 234427.2807 103453.1119 86430.32835 164110.5566 421717.3272 404424.0262 352536.0562 430898.2182
Styrene 3416676.65 3410657.069 2728061.178 2565896.085 3739453.812 3782882.568 2271127.939 2265171.978 3136637.547 2545688.648 5101489.971 4486775.542 5245028.762 5403661.85 5720780.105 5342481.714 5430518.939 5115840.284 4562131.249 4583487.408 3693503.772 3566951.698 4023677.811 3546421.846 2520050.712 2321703.43 2952033.536 2844478.279 4045666.343 3731342.859 683035.4031 867454.8047 714186.514 652256.8043 3155198.431 3920510.887 3773728.7 3228875.07
spermidine 1818226.434 1894732.16 837514.9412 588733.1884 1274072.073 1381147.752 590360.1414 728196.7109 1342116.261 1204291.553 1054284.312 1168702.33 1515256.886 1398841.404 1229145.972 944706.3866 1924087.278 1637742.773 880256.0555 1099011.228 4829331.482 4929017.748 2410189.638 2172065.443 1977216.782 1938252.309 4569410.017 5634317.641 4141082.035 4074541.39 41557.48333 38285.81394 39900.7089 38492.34845 1260692.518 1204079.71 1328672.263 1222899.619
Prostaglandin F2? 4782353.531 4785462.843 3077499.762 2930981.387 3177741.698 3061417.715 2607816.389 2352816.639 6475382.427 5356056.834 3116732.976 3232033.08 2920627.004 2827965.105 1618954.339 1828201.88 3688536.941 3534302.518 2025626.602 2094387.324 3406660.591 3320503.303 2054874.665 2077905.33 1944745.261 1622355.142 5244801.862 5174966.868 3600538.065 3435362.989 35846.43671 30449.0845 30697.44242 44710.52668 2473752.818 2728901.464 2240467.921 2639226.479
6-hydroxy-4a-(hydroxymethyl)-5-methyl-3-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one 3423045.299 4099273.728 1925356.129 2180211.13 3430871.128 3558786.677 2625846.02 2334567.29 5437533.258 3061893.009 1194529.624 1170875.068 1325009.672 119937.3021 602403.6933 120580.2571 1139934.886 1057113.582 350939.3058 370374.5084 3218300.794 3265689.233 3741552.284 4384124.099 2039017.664 1978622.032 2988264.078 3224513.168 3310730.328 2880658.697 225266.5412 913928.0318 237079.3446 252388.1304 1264626.173 1395796.658 1455856.816 1258070.015
val-phe 5002459.967 4731370.269 633105.1577 733954.3123 1769657.969 1728211.763 1428669.123 1404369.181 1348202.73 1174862.426 2294189.599 1981971.542 1837011.668 1900764.106 1682828.92 1700218.126 2088461.275 2315775.833 1687815.496 1616692.045 2139686.302 1972983.33 1888749.513 1738912.805 1114200.558 1152268.114 1823338.02 1731896.658 1556021.409 1492164.925 23755.24638 24638.95309 25483.54076 27878.93172 1457587.957 1573334.953 1516383.551 1470765.763
1,4a-Dimethyl-6-methylene-5-[2-(2-oxo-2,5-dihydro-3-furanyl)ethyl]decahydro-1-naphthalenecarboxylic acid 110057.182 453304.9908 501358.7884 388232.4176 352799.9208 364070.4735 132498.3759 83287.70199 218563.7566 76068.98546 228124.363 183556.2923 407126.8641 286408.5031 127255.9409 209283.7135 315837.6271 174821.6027 241986.8618 198616.9758 5468133.477 5611915.559 3430610.779 4017010.915 455506.7596 600141.9373 739093.4984 807272.0395 1298551.581 1188372.712 91753.68604 70059.67822 95500.15198 65304.94361 387036.2195 618218.8127 420602.0692 457695.9325
3-[2-(3-Hydroxyphenyl)ethyl]-2,5-dimethoxyphenol 238201.4472 231564.1919 769707.0504 488157.685 353324.5968 299908.6271 240890.8136 159825.1794 378470.5894 246064.1325 278036.3752 204317.7754 2081657.872 2064641.744 87834.54596 116200.4249 198674.1659 213901.0431 98757.26173 76980.0028 4330757.598 4445427.621 5287537.041 4991808.895 2672330.016 2893934.527 4294083.189 4418933.794 2903477.111 2738512.497 57976.37865 34384.73173 39630.13348 34718.02273 1091327.16 1002060.974 1057360.264 1073696.891
Acetophenone 3310300.802 3042082.381 2635067.438 2412115.2 3178168.609 3376442.861 1989001.112 2064588.575 2850592.824 2273087.067 4742990.73 4734148.543 4973387.197 5047193.988 5285931.884 5035958.428 5126278.497 4605710.672 4087000.24 4080277.491 3361363.003 3332644.951 3488144.597 3286040.936 2345978.95 2207515.198 2532288.453 2575727.963 3666287.708 3421792.63 627762.9644 875344.1688 677355.7189 644225.311 2929365.797 3383626.574 3198796.19 3019602.392
Leucyltyrosine 4324634.913 5019491.831 1030430.44 1121566.017 3125768.918 3048417.828 1511642.988 1666431.676 2132118.4 1913433.606 4350099.505 4601360.216 4917684.621 5021135.202 3246526.395 3162461.853 4794028.382 4913215.782 3755952.022 3839926.961 3018321.326 3069821.07 3365018.453 3252582.221 1802319.105 1815683.634 3027865.892 2843112.723 2666591.108 2899604.626 38109.51529 33459.62106 29034.33724 34509.20839 2595937.521 2716330.075 2515516.462 2660481.575
(+)-Riboflavin 2091247.48 1932714.716 1297084.8 1403886.365 3202539.507 3287316.12 813273.6324 885207.8959 1875492.207 1670936.862 2399423.22 2439933.164 4049946.886 3862136.455 1527635.012 1375626.797 4052570.806 4146133.906 3029201.884 3003775.615 3448136.449 3631698.851 4856235.053 4615601.716 1905427.808 1830683.836 3362141.212 3347902.158 2994537.688 3018614.442 18636.2921 19175.37942 22341.81567 24610.82101 2004015.551 1881111.271 1844115.493 2031938.428
4-(Hydroxymethyl)-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-1,6-diol 119306.8928 356144.8863 109080.9593 126577.8797 224484.88 274143.0452 76634.64303 275989.8025 289250.5608 265052.449 260908.1263 239396.9275 416296.8599 204681.1505 264022.2856 285861.98 511477.1576 371554.6359 112150.5229 86016.01082 634693.7534 793994.7982 5590453.348 5520294.275 218991.1216 170461.4785 302326.3964 316860.2311 564113.6992 546501.4427 36966.25657 32594.61289 29113.99525 27431.9913 229507.6169 342079.8798 421319.5591 227611.4036
(6Z)-6-Tetradecene-1,3-diyne-5,8-diol 4835253.102 4752731.735 2428522.519 2464822.227 5142124.312 4918084.247 2593759.197 2588770.417 4516968.78 3584612.179 133808.9379 917265.4198 782760.1095 194272.5177 753871.7772 733858.0738 69907.11169 755036.35 848733.9189 829212.0655 4653748.78 4690778.042 4703103.368 4414709.047 2130839.497 2148639.625 5118585.988 4395322.684 5361214.935 4412306.344 110536.5241 128826.3714 125269.3083 142310.7492 1799581.212 1614665.089 1594031.699 1807202.552
Ethyl N-[(2-isopropyl-5-methylcyclohexyl)carbonyl]glycinate 1284365.271 1245780.139 862036.4547 902502.3408 1656214.72 1672276.197 491977.6154 471971.256 1306560.726 1082329.95 889522.6089 979600.3876 1273452.152 1307163.737 1542666.916 1429246.186 383988.4317 491299.6794 1113114.129 1099203.543 4758525.079 3949931.764 4287116.003 4171973.77 3224175.702 3273935.329 3757637.666 3788697.044 2471952.214 2454992.494 39556.86395 31859.3113 35112.72399 88589.12231 1461675.123 1285959.488 1301043.691 1468593.395
Arg-Arg 410841.2192 332211.4253 470233.1749 660148.1371 647714.7535 591350.6498 343622.5207 300326.8579 349702.8914 327237.2504 366475.8942 437862.5931 456199.3315 454105.1889 797739.3287 849241.23 206931.5456 192343.3456 354638.0989 358743.2609 591041.953 569452.7121 4959875.459 4901872.544 1395087.311 1372024.604 481586.3124 517090.1926 237558.6732 228027.5352 21167.20352 20993.60889 21353.91421 21557.44139 651093.7878 646091.383 629115.0066 656829.8986
(R)-3-Hydroxy myristic acid 1996605.643 2019713.41 2722558.689 2642385.04 5138519.537 4924832.375 747273.6931 872404.3435 2140452.547 1722362.123 1742032.815 1874315.285 4368613.593 4529640.504 1038972.007 1016434.027 3335810.176 3335182.536 2352345.789 2394780.001 3776610.255 3755307.1 3948976.603 4235831.547 2827572.578 2668789.484 3393561.527 3734391.49 3379284.772 3389174.999 269326.5865 257399.3227 317403.1226 108085.0566 1667145.896 2101078.003 1845433.725 1744881.805
Ethyl caproate 2906081.433 3248625.926 3326704.554 3329493.256 4129948.333 4471607.503 2109946.623 2149849.655 3967844.228 2928829.775 3683341.555 4451355.13 3724730.84 3112477.597 2669409.495 2862417.282 2681551.473 2842784.439 3014375.638 3608234.452 3058866.485 3448845.907 2487787.613 2878917.433 4092942.1 4511347.455 4325214.297 4418496.255 4030496.853 3555915.927 1676047.827 1772357.376 1685758.897 1570447.7 4675393.226 4303086.579 5142727.7 4420227.895
anthramycin 1315644.817 1502011.273 1604302.401 1612534.038 1399439.758 1244801.297 1421535.512 1650799.089 733983.9295 717451.8515 1736244.578 1806958.063 946483.7873 948114.7789 1378563.177 1305477.885 655294.1478 611483.8345 1190052.804 1026290.767 4928718.705 4656999.039 697128.5392 518279.9087 1986232.65 1660365.011 1364140.255 1124749.44 995320.8995 917586.7955 23536.78688 20800.18527 21981.15326 22362.65414 878353.1683 846093.7327 790321.641 894898.8018
(2Z,4E)-2,4-Hexadienedial 2767780.325 2633180.808 2712666.816 3158726.795 2039666.452 2103783.967 1607130.838 1655603.157 1553653.129 1346279.23 2273733.592 2301312.505 2028378.209 1941449.889 1795210.299 1566001.427 1455416.677 1484881.689 1797896.134 1870052.891 4152189.104 3959008.056 5188550.786 3516490.917 3063862.818 2914089.66 5019083.534 4428174.218 2349745.43 2165124.913 957370.7748 883023.7461 773012.2738 184377.9477 1664653.371 1679062.528 1548399.093 1695284.401
NP-017061 443929.9984 564466.2298 450807.3988 379630.6538 222874.7484 242205.4558 351935.4242 367016.712 876504.6353 725913.891 458838.4161 484194.1069 226706.7811 212312.7926 255889.7117 288582.3604 267079.4614 272418.3012 379760.2221 295882.5486 1293975.354 1270809.931 4721065.456 3073859.326 603649.3117 655081.2752 1261784.517 1307576.078 1471074.229 1348742.332 30278.26325 25880.45855 27706.01169 52301.23777 442041.5741 419357.154 478409.5146 422296.9977
5-{4-[2-(Methylamino)ethoxy]benzyl}-1,3-thiazolidine-2,4-dione 3335128.071 3275426.224 1521612.257 1573523.031 4135157.594 3785169.125 1564958.34 1499170.619 2475733.987 1871789.602 3401872.022 4597487.96 3325008.295 3531066.674 2929785.079 2984791.908 3219952.531 3329349.044 3288541.098 2669126.359 4570630.263 4747923.987 3601199.366 3408932.175 2866746.606 2592328.113 4552677.276 4285641.267 3286535.228 3192490.347 26480.7475 27355.38287 29319.67425 29155.10231 2854610.421 3012959.472 2769098.685 2932246.775
Veliparib 2332289.036 2213109.782 1722314.382 1744649.269 1190307.866 1262267.487 922450.2103 791498.2341 2067868.159 1814831.096 1116462.687 1010630.999 1152608.489 1322393.289 1848856.208 1787832.298 1405515.245 1185188.221 1534773.692 1664259.573 3217092.597 3925166.571 4543373.449 4187016.403 4909481.993 4159055.611 2565222.86 3648075.375 2745966.458 2422460.146 112326.7805 263684.1464 221068.9463 253448.548 1686557.394 1744555.997 1669748.848 1709822.945
DL-Homocysteine 1502140.566 1119610.056 1064695.937 1354657.38 1097806.639 1165700.457 1163815.937 1009145.625 1219746.285 1178041.898 1026124.361 1704302.528 1063892.702 1104728.859 1454812.223 1297068.875 1448424.332 1850424.085 1363327.237 1242130.818 3523265.17 4039512.614 4408184.283 4686065.59 2350221.29 1637701.741 2168811.612 2856794.209 2594142.191 2244518.331 176149.9721 147989.3089 161855.7293 170024.416 2187037.191 1908159.257 1172113.665 2475552.201
Tyramine 1803710.449 1885974.051 1287288.789 1184732.559 1986891.63 2250684.039 2150738.204 2287508.716 2290045.471 1765365.154 2275583.699 1571949.844 2662441.752 2390478.36 2174958.005 2242652.82 3532043.088 3623710.272 2577815.467 2502892.262 2222659.396 3977434.762 5080511.108 4967491.797 2484801.787 2754781.146 3493783.549 3802250.101 3215845.44 3366720.525 157826.0376 32641.95648 119998.4606 99351.92986 1900090.638 1859086.625 2042558.453 1849953.239
(2E,6Z)-N-Cyclopropyl-2,6-nonadienamide 331882.0235 66622.89702 58221.88618 53271.6019 78330.26594 75998.00892 55835.28471 57397.53408 81461.11726 74971.08728 87784.14277 78207.91372 86114.10035 79253.18215 98765.59189 80502.18802 94622.16101 102039.0344 90556.20164 89949.05648 2958745.458 2919369.254 2053871.52 2053737.814 2046716.265 2079511.415 4942619.386 4916361.587 810399.455 801476.893 37937.76739 33567.8831 40104.73306 42540.0043 538145.9565 530040.6905 556250.3142 530212.0039
S-Benzyl-D-cysteine 670646.5784 432698.1687 1106861.557 1244685.34 3027646.974 2855346.846 343503.761 304840.7882 5065131.342 3998188.034 929369.6906 841507.1327 4261096.788 4207175.298 488935.9439 584083.5833 5081897.673 4857161.366 2265144.899 1926008.136 936667.1755 391118.6522 152820.0809 648174.5661 584233.6654 419131.1151 721213.0655 555119.4498 1053143.939 971144.9821 22351.9566 21076.44761 20922.3925 215920.1899 1538574.922 1492640.743 1656688.784 1486664.865
.alpha.-Apocholic acid 75924.66764 70001.09295 162347.6082 189348.2615 321638.8632 232419.5857 358959.9898 370088.8075 1743484.238 1397896.771 67480.60336 83419.78199 3549098.333 3351751.426 243082.9856 201612.397 196573.0546 106259.1967 3103122.474 2933856.891 1723395.545 1697366.464 4524155.924 4539230.182 830997.4614 894407.5433 1659523.401 1684128.878 2885525.119 2431789.179 40380.50978 35998.0766 36194.0871 38508.14352 1046784.308 1157863.259 1077550.736 1068220.065
LV1850000 143763.5133 157070.2541 571911.8956 578687.1268 453399.5581 407499.9893 423996.8914 95770.36455 313721.9536 81799.00316 255871.743 81821.5866 372423.6895 463708.0203 284873.6804 324288.3751 402261.9152 332509.2264 221280.5503 273921.0665 707866.5161 577537.8686 3780122.505 4834993.461 232054.4123 215437.508 1076892.702 1228496.426 441811.8452 415637.3682 450178.1152 26291.61201 464664.2561 382332.3145 367510.5779 309028.0413 370628.7007 347169.8818
ML-236C 111198.6235 127296.4874 123299.353 116538.4787 143198.4669 126306.7167 101654.8985 76934.75109 55542.14222 120998.9085 110429.6422 58665.32611 100459.8945 72486.0155 140254.3498 127453.7075 133031.7153 163742.6481 136262.6103 117566.1371 4170886.457 4328074.72 231058.2241 275890.2771 216929.2052 89559.022 125204.9163 98795.62158 214236.8312 225693.0072 43873.45405 65203.75579 84098.48238 44234.03867 151556.5662 140906.0045 186241.2955 134669.538
Prostaglandin A2 3403718.142 4106378.203 1486355.489 1413945.905 1047693.904 1219880.351 1723489.43 1380213.363 4155483.426 3321336.58 1308367.901 1360424.441 1162639.971 1247539.252 688696.6387 741190.148 1463345.817 1466421.295 874009.1735 906682.9319 3410112.936 3234277.674 1133342.388 904522.9526 730111.7981 616959.5297 2870492.551 2651847.787 3139905.643 2775219.546 106072.3737 65511.25913 55312.58336 40810.32482 1217150.475 1871132.839 1763176.831 1383787.426
fMet 1412066.659 1329920.15 587413.8875 600637.9135 828292.2379 777914.5048 1026628.656 644894.0791 1360415.32 1258848.884 1083008.387 773205.7055 571185.3652 764743.9863 242325.594 231494.1425 1029242.132 986317.2586 869294.487 810332.0836 4225820.68 4614658.642 3160898.363 3197436.926 1526624.62 1323107.046 2631235.232 1850848.152 1051235.095 991248.0567 50350.25182 48682.37462 59345.07269 55479.08627 819942.4233 759511.803 685755.0082 844173.2744
R-Soterenol 1335321.844 1263892.882 780029.6919 772074.2026 1690904.332 1713333.116 885910.0201 973211.2452 2469165.062 2049706.669 3721256.777 3724098.934 2247189.96 2123607.549 4476619.187 4105321.167 2804237.663 2888773.188 5179915.518 5255918.581 1703374.142 1497348.961 1887888.982 1777754.407 1832071.228 1794596.622 1688681.031 1530449.256 2022203.844 1763026.724 38598.99791 32660.86409 44396.73429 38920.14472 2049518.79 2149804.778 1881622.058 2141022.252
DL-2-(acetylamino)-3-phenylpropanoic acid 1624338.799 1781198.669 1759844.289 1714961.84 2843977.036 2801525.733 789440.0429 806423.6252 1215034.742 1240149.842 1306736.253 1354204.1 1936819.439 1741941.881 749777.7598 847060.925 1588535.116 1517289.515 1260465.387 1265214.88 4575552.736 4542897.508 3704903.564 3444057.045 1494159.117 1600374.74 3413426.434 3468265.025 1895907.272 1774252.28 47042.20002 54787.60523 23712.46292 58340.23494 1562785.419 1424947.503 1428712.495 1560069.062
Dicyclomine 272629.777 99369.01106 137424.863 103270.0786 2383271.588 2078522.317 1192693.908 1220592.375 447551.9088 129881.7563 108471.2144 113715.9689 1525093.576 1293256.946 1302990.072 1130094.155 1870757.678 137204.2018 116641.796 118906.2913 986591.9649 2483527.351 3274432.672 2616942.713 2404910.69 2291402.058 4117995.948 3138926.551 4719514.075 4023407.222 99695.78539 74746.61829 85647.05675 82856.35189 104519.6577 1428296.973 1488171.008 1427936.485
(2,7-Dimethyloctahydro-1H-cyclopenta[c]pyridin-4-yl)methanol 463670.4047 147887.5673 442625.0961 535468.0083 388698.9302 262729.4277 2514281.471 2623741.436 76451.07016 76714.67616 80008.81847 74701.97434 72271.1082 55946.2489 2709113.681 2737263.385 72558.56812 107656.5672 70892.5702 73413.25966 1983586.735 324859.3077 4040693.058 3937106.017 47067.37924 98034.86007 62287.58831 69328.07905 330977.7576 340336.1442 18425.14894 23189.71202 20771.81011 31436.25791 76001.39747 114136.8144 69232.47112 88690.41195
16alpha,19-Dihydroxy-4-androstene-3,17-dione 96267.08787 116513.8798 53313.77724 65933.65325 164224.0306 59089.45517 90877.9732 67004.34051 76852.10152 55736.79616 94292.31827 67785.96545 111768.9245 58516.65041 68813.63432 51424.36711 54177.91365 88106.33302 59244.07309 55344.84482 4574624.096 4557105.86 771825.6604 753351.881 204377.1307 186953.1798 145104.3377 147775.6285 440611.959 521559.0181 46051.96206 68002.52612 45692.00047 57202.04797 208209.9417 180549.8876 338669.1834 162047.4934
(2E,4E,7E)-2,4,7-Decatrienoic acid 224828.0705 150341.8613 390454.7637 240432.1399 205739.1025 96298.23218 921271.6945 836009.497 144206.4554 902875.1153 251201.2683 249445.7623 107454.9857 137369.6631 797090.9103 830381.0203 234477.4152 390708.8548 915210.0993 172458.4902 429112.204 404520.9346 4430149.794 3316809.043 444226.1877 568799.1448 1562502.31 1830212.987 1728346.086 1436658.626 746443.0213 785774.7507 774419.9159 127681.2596 431916.4933 459195.1369 396456.8007 451786.2512
Triphenyl phosphate 1071521.301 1044054.721 564978.6066 595415.6438 544733.294 463709.4545 429212.7229 503158.7713 480175.3763 420139.3706 523742.3492 516718.6166 284269.9685 337811.2471 419615.1835 436847.2175 304001.1394 270616.7473 4628811.63 4621426.297 997199.3275 1117246.532 1300074.915 1179609.652 662945.6349 615539.1582 696468.8675 685627.3728 795652.3404 730538.945 97364.40168 108043.7079 77519.49122 86448.3108 752983.864 1028336.87 796794.1996 827699.7732
11-Aminoundecanoic acid 1895358.954 1985738.073 3684811.105 3712105.047 2868407.409 2975012.347 4252822.775 4188680.609 776941.6456 644485.4025 724334.6419 729024.0049 445790.2343 434415.6127 339201.2166 309102.4392 1198274.282 1111116.382 530596.4007 654048.7048 3992064.96 4242762.199 1138740.464 1179796.815 1034076.391 1013388.812 847122.7667 813056.176 3687332.155 3429647.378 80178.07537 90962.46189 82027.82131 83203.62405 969113.4845 995974.7969 1004374.413 965689.3869
Alitame anhydrous 2927450.424 2721940.272 4364923.282 4326010.537 2405963.934 2666427.512 3815185.441 3796384.595 338823.1645 247118.3921 347966.2208 395298.2076 165732.6191 119141.174 485159.0482 471710.3804 223373.9977 199968.6676 139886.3373 167930.5678 1707937.578 1693740.257 168047.953 199007.585 1097062.37 958886.3263 152991.9449 168222.5214 1157378.117 1181235.588 31529.41364 38393.76259 50390.24426 35581.43382 634336.5137 665529.4612 624844.4826 647159.9786
Theophylline 3567755.777 3633933.742 2421653.83 2666020.614 3197477.62 3166070.445 3545242 3355059.415 3066130.908 2811981.502 3910220.333 4257548.235 3994697.509 3798837.905 4423227.243 4028678.426 3396061.933 3593574.2 4008076.374 3899526.081 2706055.947 3471018.8 3196248.393 3676421.894 2356896.514 3197326.399 2985634.533 2947039.473 3670242.005 3233965.871 34887.14084 23274.57023 127023.0467 136206.8014 2736790.85 2799327.162 2721789.33 2761517.812
Levetiracetam 788245.0622 823454.3831 229550.7011 307706.4852 1601429.792 1855263.443 289735.1851 206775.1975 1051955.478 680170.4736 2478320.154 2523599.035 2194812.826 5038939.911 2169451.285 2082281.103 2745697.843 2836098.575 2668013.538 2105944.153 5006075.655 4961759.331 4338545.764 1792933.939 644286.4816 627023.148 2364835.064 2204108.588 1402425.107 1708567.823 117668.5988 28296.58132 104980.8658 72661.25752 1277122.241 1700366.355 1405002.64 1420131.005
MHPG 348918.9613 196255.9966 766816.088 297854.6634 365037.5143 726577.3593 173327.6225 730187.719 357593.5369 846537.2033 204586.714 717452.4862 592023.5991 121060.8979 804807.5679 757508.8945 749108.2847 737437.8915 799798.3135 252978.5849 203169.3409 306065.5281 4028009.608 3606692.773 282831.2353 213870.6338 218353.9315 802804.5014 203418.3818 272901.411 997511.2068 961276.7112 1017909.759 1096618.52 359911.4438 272804.0847 385030.2626 325189.5387
2'-Deoxyinosine 3324048.762 3318244.488 1849906.759 1784838.566 3194520.641 3260446.798 1818327.73 1986711.747 4134082.117 3760699.042 3804566.303 3940099.559 2353482.372 2432133.044 2382577.51 2491495.252 3066968.952 2863403.738 3245388.249 3239608.311 3635843.257 3355534.387 3320307.404 3455630.123 2520650.123 2434958.596 3733770.728 4145545.154 3489808.73 2968580.563 25447.20189 25542.51024 28957.23778 31575.6222 2413434.093 2454210.691 2373545.34 2440048.804
8-Hydroxy-2-quinolinyl beta-D-glucopyranosiduronic acid 283857.1805 328866.057 2882743.229 2928014.182 315903.8531 381612.4809 241107.6113 274054.3092 436116.0337 448230.8952 279232.026 309176.5118 253905.6123 267398.5132 217607.9838 206392.2541 512735.1789 508344.4012 44625.81062 47428.91754 3811890.09 3983066.664 3235398.426 3218799.218 801865.5922 743323.7607 2129137.892 2311824.754 959589.4758 974018.1661 20718.69647 20272.48227 22678.46836 24495.9748 695224.0801 774364.1264 713738.995 711875.5428
2699 3681078.142 3855195.006 2937804.281 2621172.919 2166157.035 2330210.193 2728007.212 2475577.238 2397551.718 2369832.487 1947214.778 1569682.52 1021643.751 1217623.293 1594454.448 1675145.106 1256728.048 1220917.406 1034147.12 1145124.942 3068966.032 2842254.864 2409542.061 2400603.111 3935454.881 3775150.53 2399186.018 2363157.198 2731638.761 2384218.639 953024.7895 1040513.166 1079895.543 1201103.509 1833466.458 1802290.493 1684522.196 1881125.626
2-Hydroxy-4,5',8a'-trimethyl-1'-oxo-4-vinyloctahydro-1'H-spiro[cyclopentane-1,2'-naphthalene]-5'-carboxylic acid 1179760.934 1233918.851 2050438.699 2459843.562 1346604.173 1310218.541 201566.935 319088.7271 920967.6644 683427.8966 822711.123 958374.6375 325407.1964 239977.8651 774806.5033 640650.7557 265689.8643 208638.9019 251492.6615 203408.5601 1770936.735 1661399.763 804345.0749 886554.2448 4202008.53 4213395.297 391697.8502 455790.9024 633269.2979 653730.5348 119277.8036 144360.7355 147351.5474 92587.15497 571094.8736 654709.1757 604730.6107 587786.6488
2-hydroxyhepta-2,4-dienedioic acid 2295832.147 1955075.193 1500947.618 1087618.839 2575751.864 3493159.229 1503348.054 2148839.35 3382470.098 2227994.781 2670379.065 2203857.638 2906209.5 2387306.11 2319176.944 1948990.078 2944197.197 3043575.176 2389276.181 3093938.173 3342541.425 3952315.368 2619266.951 3303803.819 2473730.727 2162143.468 2627622.241 2888811.448 1969301.751 2105471.303 31061.5512 36806.13422 43783.57009 49163.48273 2234269.688 2170271.058 2492086.163 2127385.391
3-Amino-2-naphthoic acid 642869.0508 347748.316 177505.5873 227540.1866 443695.2045 430887.6659 193781.0631 346674.8561 334277.8141 290394.4318 420487.3111 480356.0768 482427.67 541670.2163 466913.2275 461976.7282 594768.0683 509049.982 322731.8179 313240.5584 3728939.54 3814135.279 1112131.777 1129250.408 1688911.24 1522703.95 1817918.767 1763505.359 1603960.833 1531301.519 55170.28326 22794.46235 74022.07196 35559.91869 465137.0664 470609.2762 310324.2256 523153.4934
Taurocholic acid 2335627.934 2228797.541 329453.7856 288489.9846 1989062.54 1788711.411 1828040.538 1738794.95 106029.9346 71096.15182 673544.5154 647586.8031 1639246.516 1681849.224 4339666.944 4190179.603 1238942.367 1266174.442 343645.4025 362080.8711 1269315.25 1198978.959 973368.2382 934545.6529 159906.2389 146512.1599 651523.6299 615574.643 437791.485 391284.9379 27995.62783 47508.92236 26453.51859 32384.60486 1260032.252 1234365.844 1304801.242 1236942.795
CY9070000 898410.6368 298431.4458 666961.1532 180512.0231 701477.9459 726571.5753 53631.93533 104989.6967 85351.0569 762473.9787 83618.95675 848572.5851 759083.8832 163913.6124 164052.3618 114138.352 84535.65442 609121.5076 121376.0973 663267.4202 4123857.058 3733182.39 2355405.511 2122594.567 2017320.206 1889329.833 4004715.3 4046074.495 1174910.428 1145884.917 641470.3628 61719.50221 760757.0776 21260.00572 763947.4099 718690.8364 748147.2706 753073.1613
4,6,9-Trimethyl-3,5,8,10-tetraoxadodecane 91669.54986 85578.11529 4047237.752 4038878.666 343462.7118 361478.7517 78327.23267 72928.31079 71352.01833 61149.00868 902161.3131 842335.7098 1134502.414 1176985.107 505184.0181 569482.3192 1498417.839 1442498.721 92414.71169 76246.74859 99175.81346 103794.8014 73237.67325 71085.53807 427372.6477 413769.7981 1971204.353 2820105.359 75821.73741 72585.59937 47675.05155 38363.26859 37380.87477 37579.37967 3730249.834 3923500.29 3585385.286 3836548.212
2949 113000.6965 192566.2785 134442.7077 145797.3419 146633.0626 63199.28631 46389.67791 88592.0012 201262.905 187628.6173 76013.33822 174026.8816 60579.74239 168159.1306 56148.38938 102608.919 255339.8336 188860.3569 67006.43481 119842.9978 78191.47533 86285.11882 520049.8632 78467.29866 57363.65767 50985.72315 4106160.639 4108573.488 68366.54156 181009.7226 21348.25383 22702.57306 25209.05367 26570.29182 317664.0178 388191.8451 413910.0143 305215.8289
gamma-L-glutamyl-L-tyrosine 3227482.516 3330359.779 906161.6483 1071981.953 3378275.888 3281166.466 1023608.395 1005955.431 2721583.962 2008430.021 1989726.346 2007400.149 2612079.04 2593971.152 1798927.736 1621124.747 2451703.587 2629741.956 1846387.564 2027661.239 2748195.163 2773946.478 1546988.696 1513759.592 1236007.888 1323306.466 2484552.321 2384394.3 2043833.14 2114788.598 29764.28859 35701.29663 43333.92037 51747.7028 1664824.137 1524399.187 1613656.204 1655959.433
2-(1H-indol-3-yl)acetic acid 998234.6574 1015341.712 1424256.302 1515594.251 2455463.17 2462807.457 524068.8918 585122.7327 1107429.896 974051.9967 1634971.174 1708414.934 50563.97005 50621.77903 44776.42636 48075.92244 1085437.528 1090007.047 1356964.078 1250925.442 562686.5535 647402.3227 3789251.468 3539651.364 1144719.298 1191075.147 4037510.719 3820534.76 1964659.742 2022988.752 33243.36152 25945.82189 34375.02303 30336.53729 941536.1236 937660.6487 981936.8819 927231.3986
Northienamycin 3233597.355 3454259.681 2124757.559 2112588.596 2058615.751 2017735.891 2472585.531 2690088.359 1708103.539 1662469.83 1766975.672 1953725.374 1526762.008 1496345.126 1180863.148 1086824.868 1745242.1 2021968.051 1255193.947 1223882.921 1984761.538 1779946.828 1584870.687 1714660.889 1365283.171 1149728.827 1526463.811 1206276.654 2028474.151 1873302.663 44431.82036 39782.97583 70189.94022 61871.69587 1131168.467 1366025.492 1082103.825 1216435.599
Bolandione 56968.3036 66965.71917 104590.3881 75366.68835 66927.41776 86322.72065 65507.71571 124588.1801 59271.35008 56082.7489 55707.8477 60835.42834 52945.84544 50733.1879 57461.26391 57406.34495 68595.33363 126216.5029 77031.91469 72139.03699 3397257.384 3327025.404 1506853.116 1665612.405 740504.6185 751958.3946 874295.5924 816725.553 1231821.516 1166337.764 26965.45547 30378.00374 27408.81338 48260.54257 349957.2131 355496.8604 407647.7695 326589.6697
5-Acetyl-2,4-dimethylthiazole 315915.0715 380185.2633 211184.5223 215015.6286 232152.8835 259534.7427 236522.4107 249121.8778 181540.0047 236395.2096 2249674.083 2247133.87 3891881.636 3576862.211 2209677.922 2123903.658 829237.7397 874394.309 2054306.054 2219967.544 291370.0364 342769.7135 415082.1034 367580.0037 180798.6997 259883.0217 169376.7202 270161.1737 232771.3331 251285.1702 25125.24546 86191.60367 22670.20998 39399.41388 1015332.721 1015538.838 1033926.986 1010283.614
Cromakalim 257606.2242 100454.1223 294226.0118 258212.2602 505086.3027 527693.4699 286380.1608 288298.085 219323.7647 237827.0983 265374.7514 350878.4311 103041.8835 193630.1903 350521.9834 317979.9031 703613.5821 537158.0123 146897.3502 176506.8324 1222439.857 1234024.688 3704509.017 3559917.674 621091.0224 479604.7734 1323073.406 1408667.065 1296330.152 1252817.066 92554.24923 72023.02399 64759.66526 73267.41129 289622.9938 293611.1405 291597.6667 290216.449
LLK 1243867.644 1320223.574 305019.2421 486451.2625 1654357.668 1853855.039 502803.2896 395711.9309 1688624.353 1604515.233 2264293.828 2096755.576 2606766.301 2350905.297 1203081.995 1110500.771 1645556.764 1785722.768 1791581.143 1866793.001 2025285.02 1928409.163 2352912.106 2769527.052 710349.9684 788242.0377 2311179.048 2410860.708 3907253.115 3579973.805 40082.88529 59094.34824 46370.55087 58578.76351 1362680.498 1394314.362 1453198.931 1346119.141
3-(3-methylthio)propylmalic acid 1100440.591 4414205.849 1017436.447 2935407.774 592649.1275 3339169.138 442866.9232 2032033.468 71935.32829 64369.38971 1902179.599 4506295.478 1519596.717 4010064.929 709358.8089 2514519.289 477755.2493 2544090.795 699239.9555 102626.1615 1059035.958 3383090.84 1316795.274 3579003.632 1157233.298 2996568.228 483387.0493 2356002.178 1252710.347 2685328.624 704083.3341 573151.6021 431442.6017 315136.0211 2640974.287 3178780.343 2964851.185 2830884.022
7-Mercaptoheptanoylthreonine 652350.2631 653900.2614 338166.2785 283801.0441 598805.3719 724832.6216 177302.3502 167655.0147 640309.5568 649400.8988 396741.6933 1052389.875 1058877.288 914552.6256 597079.0036 453792.4922 309730.8263 357731.2937 629709.45 1018969.215 3729427.445 3523385.685 1017744.95 1182759.451 3872244.429 3444162.487 2891747.269 2421819.468 505567.9765 551104.357 33129.4695 28219.20317 27997.32979 34821.18492 654583.862 746604.931 666213.0779 684255.9478
methyprylon 2876779.904 2894693.231 3116551.174 3114956.291 3212393.403 3241616.777 3046843.148 3039668.612 1935442.329 1762148.271 2680225.703 2646828.94 1952712.723 1893874.283 1715067.899 1824332.087 2339422.045 2408526.766 1779608.312 1751075.605 3644733.706 3900593.492 2986574.565 2850237.495 2974495.638 3074263.322 2171243.749 2018585.408 3268609.118 3143232.791 932185.0588 1082913.373 1100956.903 1107164.35 2039093.677 2188777.45 2078855.656 2079735.392
Ketoprofen 3480013.229 3595821.551 387316.7621 304592.8579 457634.3243 484588.7156 310825.8614 332591.956 1043367.137 822333.3107 1280070.439 1416713.406 178029.0432 269732.6955 900910.5929 850771.6092 461812.9147 563547.9004 338913.8172 290955.8115 998066.54 934522.3882 867024.3141 949687.6876 847327.938 733220.2264 234063.8594 293292.2577 618921.0132 598169.9519 79013.39942 68179.34771 59475.08633 61308.94152 603594.1458 677358.9262 544771.7669 646008.1728
Piracetam 346556.2617 177287.291 259449.8075 193497.8253 973782.3853 1054019.57 559149.5563 587402.5821 904341.0834 838704.5228 1054727.272 1019485.547 2791579.004 3501787.003 3878627.577 3684327.498 1639327.505 1973076.047 1369081.352 1125250.503 2332137.597 2370742.903 2556295.384 2568342.582 736525.457 685525.2151 1419565.774 1554214.554 1417269.879 1195979.851 22290.78541 382650.6013 23539.082 32576.22946 1158835.794 1105405.911 1075832.561 1169041.814
(1S,2S)-1-(4-Methoxyphenyl)-1,2-propanediol 197218.4046 421769.4143 237703.4143 253713.5581 281495.2206 125826.8266 120062.3348 91291.67001 148501.9519 134517.9321 122101.1219 119094.8461 96896.08909 196625.5351 88777.27534 344498.7082 124576.8 306970.5978 1682684.217 1711744.663 353664.7428 262423.4109 3514819.593 3605324.8 338734.4759 190327.3427 297027.1459 330520.1994 170399.5657 223949.8234 83423.17012 156838.2326 295339.8828 74824.35355 406620.2432 557720.0403 307851.1459 486087.9291
6,15-diketo-13,14-dihydro Prostaglandin F1a 3205297.569 2999717.315 1914854.552 1789505.032 1979336.435 2018042.632 1050884.366 1158754.543 3599325.424 2575799.756 1647549.018 1580901.161 1948072.565 1941752.32 455399.1843 434220.827 1388525.341 1444955.428 1002511.721 1082695.884 2192967.41 1987650.214 1183380.911 1189439.929 1554963.592 1397978.968 2077132.587 2342530.361 1417986.493 1246371.227 70942.49981 73729.23668 76151.62986 42033.171 1002924.085 952775.1177 1004107.829 952449.5542
N-Phenylacetylglutamine 1083135.053 1142034.095 1112901.716 1214529.346 481880.5026 467819.6131 898134.7803 925529.9899 2732288.353 2289403.738 572126.5949 536015.5848 1055894.753 1017175.402 883890.4003 890644.5045 468432.5816 261381.6177 1328534.719 1281566.103 2605048.292 1575874.707 1572397.246 1336189.778 1124982.389 1250716.863 1100977.315 1117692.51 3748739.986 3421907.884 19868.14777 19399.07727 20835.46779 29743.61927 1021015.891 1078188.968 946836.8893 1064439.267
1,4a-dimethyl-9-oxo-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid 919987.7709 967766.5576 1128661.506 1028830.734 1246690.009 1300561.857 799001.8041 771612.2924 545529.8588 431683.702 771281.4282 824593.1253 1044859.806 1003861.277 943824.2696 832093.2312 546058.3882 518041.1934 450703.2649 522512.0055 3098887.102 3362948.198 3048316.12 3085029.318 1836805.13 1889659.761 1484675.346 1628771.046 2088727.728 2086984.017 147796.873 94130.27136 82384.10928 96695.4775 836871.7315 1205627.37 949424.0041 912896.1998
Codonopsine 2082032.282 1918987.165 590805.5468 602376.7083 1906023.316 1856818.616 1141455.21 1205660.603 2536758.289 2225033.148 2321397.115 2221637.335 3281608.163 3102887.241 2556601.075 2751591.498 1456378.482 1316607.415 2494640.887 2454670.72 911301.6042 876568.7316 819636.5211 694515.4055 457343.9312 432090.1822 1195401.183 1292832.605 1056231.304 1180904.985 42186.53543 25513.93346 28394.03435 28988.83662 1453135.501 1413261.286 1428960.717 1449631.05
(4Z)-4-Methyl-6-(3-methyl-1,4-dioxo-1,4-dihydro-2-naphthalenyl)-4-hexenoic acid 54072.23144 54467.73011 53326.66058 39858.04655 136738.4095 106352.9865 84091.62606 51162.37446 108042.7215 168469.7664 177437.0763 195789.6616 978328.8189 1106827.479 420088.2225 162395.115 70562.60444 162341.9831 302209.7823 456616.6626 2137805.212 2349941.739 3011172.226 3175346.626 1093341.174 1198748.235 2822328.203 2798336.769 3822426.757 3612086.287 22365.12077 20391.02455 23344.85274 26380.50003 612033.6561 700083.2123 596965.3162 642308.543
3-Isopropenylpentanedioic acid 244533.7485 242626.9547 905254.5208 947796.3798 311044.9856 235887.8018 436396.0293 510280.4463 240686.1399 200136.4187 708790.3991 676134.4971 175473.5137 195377.9268 205662.5674 180201.0797 966345.3013 962641.5313 342580.2411 235363.9797 1237473.232 1385036.103 2691480.973 3251370.898 1259595.956 829070.3555 1213139.274 1139341.995 1818562.794 1707471.407 355554.6809 328353.0225 25741.98088 28562.77968 460878.9458 486423.4067 492303.7443 456922.8378
Andrographolide 302507.1946 168062.0849 117729.3289 204618.1535 471452.4903 216278.5389 213153.5614 116125.4449 142567.2597 196654.249 66458.63139 192431.9668 244739.8014 178597.7866 169205.7492 180379.9171 223441.7646 192301.7254 223011.0995 190351.2465 2902860.947 3598800.31 3180272.91 2208863.29 265404.0765 353392.2228 556327.8182 473245.4724 1643006.189 1619537.036 41294.64664 69045.44163 30226.98483 55866.00543 338449.0799 247712.824 258300.0138 326005.9514
4-(5-Hydroxy-2-methyl-2-azabicyclo[2.2.2]oct-5-yl)-3-methylbutanoic acid 1399139.858 1040284.693 2172539.666 2169944.935 2715728.828 2715395.947 3413703.536 3456998.226 357278.4712 223055.8313 282214.5872 325297.4683 284536.8538 241332.7748 92325.28444 84913.62426 286131.4382 235262.0426 231381.2558 303139.5904 2445056.909 2440343.917 455390.9475 311859.3546 617227.1262 594200.8507 390802.7247 421263.5941 2625572.238 2673211.084 52288.69293 46568.43951 60894.25523 95080.31105 550725.8538 569427.3798 535049.2458 561999.1905
hexahydro-2-oxo-1h-thieno(3,4-d)imidazole-4-pentanoic acid 401099.4572 988349.6172 871017.4874 944795.1521 928417.9613 939251.3795 302820.7718 292295.7928 425144.6471 374434.1524 1052181.933 1048114.983 827174.9783 978094.8389 1330712.338 1089396.874 1299432.656 1509919.836 936266.5756 966333.0937 2195039.94 2603677.443 3098647.607 3120713.382 1505262.789 1469260.813 2086489.614 2128298.308 2079786.472 2065143.429 22595.32148 21069.35758 22540.05387 24205.48187 986037.6577 899132.1318 913325.8306 989733.4859
Butabarbital 409372.6381 407662.0204 870766.4548 889010.5403 1424904.069 1210404.435 431694.0157 365495.0434 375309.9887 343979.5802 966348.1561 778175.2978 1171270.327 1117606.935 349837.2335 304429.4862 1717116.795 1796078.642 1860628.821 1853190.071 1278023.973 1149418.89 2639900.024 3363251.581 897344.9121 804457.6349 1576253.716 1620417.465 1460984.081 1194965.551 73992.52962 23051.71272 81281.82879 100605.5182 655938.5961 836853.1189 830657.6016 665556.2575
Fenfuram 306076.7149 236438.6814 353343.5803 399045.8384 1323414.248 1271012.981 319010.2068 389951.01 330989.3706 274430.6484 569057.9182 647835.4935 1212206.47 307277.3053 238894.3886 320951.3345 2868463.615 3021049.996 302456.8391 319623.453 646759.8189 683437.1364 2510393.276 2389913.073 419950.4768 396838.5832 837628.9387 730265.7045 984563.8472 920310.1354 171109.2535 117180.4669 121321.2556 95213.5643 358358.5245 364266.8777 358663.5913 289536.5215
3,4-Dihydroxy-5-(3-methyl-2-buten-1-yl)-2-(4-methylpentanoyl)-2-cyclopenten-1-one 3080288.119 2927885.576 1671602.347 1750607.574 2703294.84 2808250.385 1865168.916 2037086.298 2862139.57 2322779.124 174647.2088 259262.709 164465.8093 187736.0859 217848.1229 208721.9182 178844.5847 204499.4252 175672.1232 182068.4649 2385926.331 2246308.678 2662822.951 2424171.503 1837277.184 1482098.419 2269211.633 2503365.788 2609945.083 2731258.614 161000.2229 158933.9756 126843.2327 122900.4006 1043794.116 939194.0732 920103.5084 1055404.917
Idoxifene 1648193.149 1359332.149 1449854.917 1248915.973 1220810.949 1266292.216 3030540.738 3345055.753 2090094.725 1789857.181 1629670.021 1685780.139 289552.355 470635.9297 1766979.167 1716487.973 555680.8893 579519.8481 685142.7118 659426.2075 1826308.585 1766176.129 1761892.578 1726115.771 2657883.216 2927232.464 1405419.039 1337676.226 1200018.67 1201479.797 35449.66383 34548.3789 38000.59717 40024.96586 1058038.203 920936.5642 957896.5629 1048441.223
4-O-(a-D-Glucopyranosyl) moranoline 1163496.643 1058673.786 474403.0787 467444.3633 858629.5392 838771.8731 787003.6972 814247.1877 1462706.011 1309061.85 731202.5027 857267.7189 967198.8071 942911.5066 869058.6472 950180.7932 1237983.24 1140087.371 515686.3244 541425.3378 3031164.444 2826683.506 1922907.412 1909746.533 745579.0975 671642.8403 1325181.662 1112479.121 1492606.212 1262951.689 22627.04439 24281.58164 26086.33586 27729.1114 806571.2686 750175.9773 799834.8845 792529.6265
Sorbic acid 336259.9425 333946.3423 341083.261 496293.3431 205157.4225 344831.1233 225850.8909 203915.3451 230590.4477 1232872.719 386038.5065 387134.0709 1253459.327 495211.5052 591024.5399 397113.4994 343828.7822 351876.5726 221517.4877 245397.5366 3369378.47 2910902.647 534671.1752 388521.2878 440051.0333 580245.3382 1197516.838 1301148.227 399522.5077 348278.17 292779.9302 1031414.911 1043723.153 1069760.534 213608.7125 1258499.258 106196.6463 232795.3056
Salicylaldehyde 2221528.993 2513389.649 2341546.953 1792586.278 2485172.289 2391309.285 1081781.514 1388971.98 2463433.148 1752272.197 2902029.42 3063369.525 3026662.522 3100330.481 2478746.908 2325502.433 2915620.035 2449955.634 2689119.074 2408766.65 1591125.881 1599813.403 2326785.522 2309469.019 1090082.436 1129688.821 2624201.241 2527016.152 2312505.767 2405570.105 182663.5289 17021.4141 18102.88406 19068.34908 1998945.561 1679472.089 1630990.31 2028569.224
ser-trp 3020073.864 2912251.518 983766.2033 1021200.28 1797837.046 1741678.614 1105026.025 1123690.96 1414250.769 1171717.745 1821806.684 1839839.493 1630986.684 1393317.3 1114213.457 1097899.194 1927187.317 1808540.127 1230956.942 1289208.116 2364628.41 2580875.297 1560247.055 1520410.951 903637.3806 814235.1581 2052311.158 1871992.134 1401710.535 1366238.292 52240.34999 65349.00119 51185.88194 43452.75709 1259744.706 1343237.117 1174936.873 1314966.921
Nitrosoguvacoline 56472.78532 55942.25838 285229.5162 306473.7411 564370.9231 575503.3155 452495.4714 573237.5499 506367.2914 483215.1074 1068572.595 1026745.842 1376555.014 1463904.525 3253826.956 2983856.415 1153742.349 1166048.941 579870.5994 609007.7062 1176807.316 1285429.053 888465.8434 966543.9357 399608.1474 434788.7099 906523.1792 885140.2988 861291.7172 828393.0502 31268.43788 25712.89179 24811.88306 48508.93289 953148.2821 999348.6055 1003698.822 955182.6247
D-lysopine 2615860.712 2666921.408 652251.4665 572979.1952 2698295.125 2780463.871 863860.5427 925523.3589 2182656.58 1875154.889 3023710.274 2456088.557 2332824.724 1692672.126 1915384.87 2024960.857 2076033.726 2038204.243 1761906.692 1752929.077 1813513.842 1659584.473 871756.4289 859543.0219 872231.5901 894768.5233 1622789.99 1915328.605 1221986.828 1178373.613 60240.16747 54767.2272 99694.67612 145801.3087 1456689.207 1317554.668 1408919.131 1429081.28
apronalide 91385.25008 84707.36287 105407.9728 128946.0747 135974.7185 86681.15746 125039.9454 77033.78728 80935.73286 72724.4645 94976.06756 135265.2082 117156.2441 141406.0325 89479.55137 195196.361 181854.2989 137838.4984 131654.2204 186102.9871 3202005.051 3289460.854 361249.7316 253585.3803 359784.1864 365430.2333 284978.3275 368997.1431 187322.2464 226497.5304 26054.759 33902.74644 33565.18787 20385.79693 239364.0421 194575.7714 164223.2053 243558.2908
3,14-dihydro-15-keto-tetranor Prostaglandin E2 198088.6641 286558.2288 242827.4652 172410.8447 221077.9603 276724.8106 108796.4928 120334.5488 213233.4155 151320.7977 157300.1634 173991.5452 161392.3446 175181.732 158160.9114 163284.0677 157994.2073 152680.1698 137040.4024 139208.6449 2085249.923 1955966.532 3259888.202 3156773.322 1304085.81 1387113.379 974510.707 1051949.046 1764236.707 1477565.055 25068.92056 77823.18304 85414.28204 78695.22913 373702.1064 440242.1096 372777.55 396770.504
DL-Cerulenin 62193.61732 62300.28341 264548.707 296575.7162 160222.1634 172783.2769 50174.37528 72951.18695 77209.26268 83393.02292 341507.9357 379746.1595 505218.4434 528107.162 504283.8431 461766.958 631917.0989 593972.1013 77229.12534 67646.98679 348511.3456 320526.2753 2921246.237 2845821.619 563215.1887 614434.6099 942142.8434 893789.4223 1880608.236 1821614.346 38647.07531 33291.22955 34388.80941 41420.65487 439512.6 385631.3399 416079.1452 433350.513
Desthiobiotin 67938.05512 73078.43105 919676.6672 978143.0907 1068574.498 1162883.61 761848.7872 684640.5154 1742967.492 1326120.857 1289216.891 1405199.312 1982507.491 2408816.533 2015499.03 1731952.057 2009881.183 2296348.337 1145982.623 1653762.778 1939693.989 2093781.441 2241432.669 2935490.558 1500848.991 1158791.137 2098783.596 2253637.828 2723679.314 1828255.545 37757.10426 50079.6178 33521.15485 37439.83356 1309857.082 1445146.351 1306130.887 1351362.136
(3S,6S)-3-(Hydroxymethyl)-6-{4-[(3-methyl-2-buten-1-yl)oxy]benzyl}-2,5-piperazinedione 789514.0933 703000.5681 339158.4509 160687.2887 166805.975 181490.2745 174550.4438 90857.20958 138556.9643 211460.5556 160137.1854 155080.9243 2840302.036 2824631.332 785868.4749 757152.6845 143650.5277 149016.0074 183472.7002 154527.464 271716.9097 287107.3484 269683.9102 260967.6266 129841.4589 125557.0325 238645.7785 180599.2011 374300.036 254403.6847 40441.88703 42346.47567 34246.25562 52532.45825 441171.3496 369226.8411 422071.4625 427581.9902
Indole-3-lactic acid 2388746.704 2524875.998 452865.0042 536628.6596 1334444.234 1189702.897 756164.0933 806975.4123 2058819.699 1663026.993 1095129.958 1202214.323 1351180.768 1337288.998 1321092.388 1409035.278 916236.2858 841680.8718 839054.8285 808862.863 2906116.049 2355591.179 2263831.963 1986508.522 1282464.777 1279063.361 1493759.432 1785732.365 1870485.557 1757344.996 145314.8402 152116.3808 175923.1464 124973.8391 967088.1995 1052172.713 1132127.453 940161.6945
N1-(2-{2-[2-(acetylamino)phenoxy]ethoxy}phenyl)acetamide 1713723.79 1636255.647 666270.8156 638295.7781 1966988.615 1822286.788 787250.3736 752883.3622 1334315.223 1182195.867 2446718.992 2734281.996 2553063.01 2689852.269 1697281.68 1617040.281 2855968.651 3307999.097 2130914.865 2187478.514 1931110.662 2007064.063 1904085.72 2012287.985 1295350.491 1189682.5 2080833.189 2205195.154 2227377.899 2012080.395 21492.34701 20937.65716 22788.97727 25264.38211 1451563.443 1486753.898 1447463.641 1463513.889
INOCOTERONE ACETATE 141772.0666 150773.5215 126597.0399 90352.9878 55855.40642 110039.294 119707.2077 65397.93564 50364.34181 103550.2176 105565.8787 132936.4606 94143.23057 105506.2849 116208.9208 77318.10285 87191.38109 96730.39316 75505.2064 67225.42159 3368032.281 3357583.444 491897.9053 425891.2787 117652.039 106886.9836 59728.23663 87796.98042 264475.9267 226875.4266 93560.41423 63205.58508 68273.96561 78609.57561 256260.5336 86610.6119 91242.603 87041.13004
L-decyline 1390326.072 1487212.599 2004973.969 1979640.253 1777097.895 1773078.429 2026800.152 1995327.952 447105.7244 384309.746 2765839.797 2648283.973 1643624.225 1658233.725 444941.4869 401429.9505 2390966.621 2354774.369 1660752.394 1598423.931 1495150.74 1544852.385 386899.7477 382961.4415 345937.0076 404499.6168 299178.6628 247444.4115 1483640.282 1403376.169 45444.0381 55284.23298 59234.07683 40321.6995 891736.2349 971348.4477 897537.6124 916325.1981
tioxidazole 77108.2127 59032.19507 212009.7357 249945.4008 365737.1448 466206.6042 49588.7735 125935.4035 80095.58714 49266.62955 401389.9986 417358.5599 160452.531 253991.6352 207367.1516 229276.4543 72159.07995 63075.54607 56134.2464 98637.05631 2678410.699 2677139.67 1556385.524 1458472.649 302470.1048 314323.7045 1284232.658 1351628.378 242117.2297 190172.7401 25731.9662 26862.2734 27224.31596 27367.14506 340012.9163 397076.6504 376586.965 346540.8012
10-HDA 1696725.466 1286054.185 1278526.095 915310.8654 1487570.983 1896915.023 1308803.333 191087.4247 151537.637 132151.4253 1139365.955 779066.4287 1107210.365 1021441.547 355942.9764 277527.6666 2013522.758 2736567.321 816062.8225 734540.4051 1847929.793 1842370.041 1686620.344 1846418.485 472226.4793 534917.0055 558354.743 639900.8569 516286.4617 683916.7104 1316232.204 1043641.092 1130282.466 1190166.329 573249.8914 480497.4514 516108.3271 556653.132
3-Amino-4,7-dihydroxy-8-methylcoumarin 1107326.76 1132177.859 554306.0792 624086.3037 370469.6419 370077.2014 652095.2448 633510.5162 1400121.036 1098905.822 429828.5521 426676.4434 930455.3663 955152.3477 233849.9854 285079.7931 125508.8424 211763.9793 302587.899 344937.2208 2323076.539 2356530.301 2592561.51 2380003.588 731267.2889 764314.8744 687946.6867 685400.1726 1332589.199 1411817.025 21981.2334 22711.10143 30304.62591 25472.03159 702489.3553 621016.6044 665868.8468 691160.8542
Eslicarbazepine acetate 94229.57864 82006.70218 87784.78927 37817.86542 362427.046 324011.7771 34536.05602 34919.97319 85864.01855 94654.00657 98714.64814 170576.7026 485812.8978 540486.1231 48846.51343 51361.81309 197183.912 169282.6211 55282.36511 57057.12113 286576.5361 233019.6025 1906941.986 1858557.346 134060.9702 140568.3784 337433.0502 335302.3124 2982892.061 2728273.95 16715.45661 16209.24716 19712.65865 23523.57232 197387.4819 235010.8454 206424.382 203363.5504
porfiromycin 73434.75702 67023.42631 275375.1865 436430.0046 138002.3003 149035.5487 279376.2654 282520.825 165891.2035 115758.8436 123542.0105 217314.3874 492989.8077 495821.6517 118294.958 68115.90428 107787.2658 110019.947 199895.6635 197014.7084 698483.972 775979.8699 2415161.507 2294504.68 707731.9185 623932.1913 832589.6299 730623.7967 1115011.312 1074912.413 18177.86914 18602.0084 20225.54803 22934.57391 286431.0334 325924.8659 315929.4167 286495.3037
N-Propionylmethionine 2253218.113 2166136.747 507367.1477 452160.9415 881390.5401 889826.2173 396362.529 407314.7413 1742165.058 1425592.008 500035.8858 480306.7154 322805.4449 448760.2548 202736.6634 114207.8889 1149989.977 1093485.983 632272.4912 609042.2489 1503200.041 1599893.102 1382235.128 1375186.295 458207.7575 499904.7105 871165.6547 1015538.783 775374.4626 716783.586 18137.07832 18087.49512 19605.26433 23524.42462 603849.9621 680057.553 642085.044 613608.7117
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name FISh.Coverage Calc..MW RT.[min] inChIKey mzCloudId ChemSpider HMDb KEGG PubChem
Adenosine 67.65 267.09688 4.572 OIRDTQYFTABQOQ-KQYNXXCUSA-N 297 186 HMDB00050 C00212 60961
9-(beta-D-Arabinofuranosyl)-2-imino-3,7,8,9-tetrahydro-2H-purin-6-ol 54.05 285.1076 4.588
Kanosamine 38.74 161.0689 1.616 FOEXHEVNPRRHDY-SLPGGIOYSA-N 6234 144368 164683
ascopyrone M 25.23 144.04238 1.619
L-Phenylalanine 31.17 165.07912 4.727 COLNVLDHVKWLRT-QMMMGPOBSA-N 8 5910 C00079 6140
(2E)-3-(3-Hydroxyphenyl)acrylaldehyde 18.69 148.05256 4.723
Hypoxanthine 45.31 136.03863 3.685 FDGQSTZJBFJUBT-UHFFFAOYSA-N 441 768 HMDB00157 C00262 790
Nicotinamide 47.22 122.04831 2.442 DFPAKSUCGFBDDF-UHFFFAOYSA-N 517 911 HMDB01406 C00153 936
Inosine 42.19 268.08088 3.676 UGQMRVRMYYASKQ-KQYNXXCUSA-N 1234 5799 HMDB00195 C00294 6021
1-(4-Amino-4-deoxy-beta-D-glucopyranuronosyl)-4-imino-1,4-dihydro-2-pyrimidinol 14.29 286.09118 3.725
L-Isoleucine 50 131.09485 2.714 AGPKZVBTJJNPAG-WHFBIAKZSA-N 2244 6067 HMDB00172 C00407 6306
Caffeine 43.75 194.08042 6.394 RYYVLZVUVIJVGH-UHFFFAOYSA-N 338 2424 HMDB01847 C07481 2519
Phthalic acid 17.54 166.02677 6.395 XNGIFLGASWRNHJ-UHFFFAOYSA-N 875 992 HMDB02107 C01606 1017
DL-Tryptophan 37.74 204.08999 5.961 QIVBCDIJIAJPQS-UHFFFAOYSA-N 415 1116 C00806 1148
Xanthine 35.29 152.0336 2.207 LRFVTYWOQMYALW-UHFFFAOYSA-N 781 1151 HMDB00292 C00385 1188
D-(+)-Pipecolinic acid 40 129.07915 1.495 HXEACLLIILLPRG-RXMQYKEDSA-N 1782 643442 HMDB05960 736316
3-(3,4-dihydroxyphenyl)propanoic acid 35.48 164.04752 2.121
L-(-)-Methionine 67.24 149.05124 1.74 FFEARJCKVFRZRR-BYPYZUCNSA-N 1544 5907 HMDB00696 C00073 6137
S-Adenosylhomocysteine 38.64 384.12205 3.444 ZJUKTBDSGOFHSH-WFMPWKQPSA-N 592 388301 HMDB00939 C00021 439155
Creatinine 17.39 113.05934 1.547 DDRJAANPRJIHGJ-UHFFFAOYSA-N 13 568 HMDB00562 C00791 588
D-PANTOTHENIC ACID 54.25 219.11086 5.185 GHOKWGTUZJEAQD-ZETCQYMHSA-N 536 6361 HMDB00210 C00864 6613
L-Tyrosine 67.39 181.07408 2.429 OUYCCCASQSFEME-QMMMGPOBSA-N 2255 5833 HMDB00158 C00082 6057
ISOXYL 18.84 211.13216 7.729 JLLJHQLUZAKJFH-UHFFFAOYSA-N 1643 38009 C18432 41648
Hippuric acid 25 179.05838 6.618 QIAFMBKCNZACKA-UHFFFAOYSA-N 439 451 HMDB00714 C01586 464
DL-Glutamic acid 29.82 147.0533 1.549
DL-Lysine 49.22 146.10572 1.491 KDXKERNSBIXSRK-UHFFFAOYSA-N 482 843 C16440 866
S-Allyl-L-cysteine 37.28 161.05128 3.228
Pipecolic acid 46.15 129.07919 1.202 HXEACLLIILLPRG-UHFFFAOYSA-N 548 826 849
L(-)-Pipecolinic acid 32.69 129.07908 1.405 HXEACLLIILLPRG-YFKPBYRVSA-N 1813 388365 HMDB00070 C00408 439227
Diethanolamine 23.2 105.07912 1.491 ZBCBWPMODOFKDW-UHFFFAOYSA-N 1792 13835604 HMDB04437 8113&
Cys-pro 47.37 218.07281 5.405
D-(+)-Proline 26.42 115.06373 1.55 ONIBWKKTOPOVIA-SCSAIBSYSA-N 1783 8640 HMDB03411 C00763 8988
N-(tert-Butoxycarbonyl)-L-leucine 47.62 231.1473 5.833
Cytosine 38.1 111.04368 2.105 OPTASPLRGRRNAP-UHFFFAOYSA-N 365 577 HMDB00630 C00380 597
1,3,7-Octanetriol 22.78 162.12574 8.112
L-Glutathione oxidized 57.58 612.15242 2.406 YPZRWBKMTBYPTK-BJDJZHNGSA-N 471 58835 C00127 65359
HIAA 21.23 191.05839 4.739 DUUGKQCEGZLZNO-UHFFFAOYSA-N 256 1760 HMDB00763 C05635 1826
Adenine 13.64 135.05458 4.563 GFFGJBXGBJISGV-UHFFFAOYSA-N 296 185 HMDB00034 C00147 190
2-Methyl-3-thioacetoxy-4,5-dihydrofuran 19.4 158.04043 5.62
Uracil 29.31 112.0277 2.319 ISAKRJDGNUQOIC-UHFFFAOYSA-N 2531 1141 HMDB00300 C00106 1174
2908 43.75 85.0898 2.259
N-Undecanoylglycine 58.55 243.18346 9.832
(4R)-5-Hydroxy-L-leucine 50 147.08973 1.623
QS4476500 18.86 152.05883 2.941
Cytidine 60 243.08565 1.971 UHDGCWIWMRVCDJ-XVFCMESISA-N 364 5940 HMDB00089 C00475 6175
9-Anthroic acid 12.5 222.0681 11.299
Benzoxazolone 14.67 135.03232 2.938
Guanosine 61.54 283.09188 4.019 NYHBQMYGNKIUIF-UUOKFMHZSA-N 1228 6544 HMDB00133 C00387 6802
1-Pentofuranosyl-2,4(1H,3H)-pyrimidinedione 33.48 244.06973 2.316
Phenylacetylglycine 27.27 193.07415 7.083 UTYVDVLMYQPLQB-UHFFFAOYSA-N 540 61452 HMDB00821 C05598 68144
3-amino-2-phenyl-2H-pyrazolo[4,3-c]pyridine-4,6-diol 12.05 242.08055 8.209
L-Kynurenine 47.89 208.08507 4.751 YGPSJZOEDVAXAB-QMMMGPOBSA-N 478 141580 HMDB00183 C00328 161166
pro-met 27.78 246.10396 10.139
D-(+)-Pyroglutamic Acid 50 129.0427 1.926 ODHCTXKNWHHXJC-GSVOUGTGSA-N 417 388752 HMDB00805 C02237 439685
S-3-oxodecanoyl cysteamine 51.15 245.14512 10.275
2'-Deoxycytidine 29.09 227.09068 2.111
Cyprodenate 47.22 227.18874 10.789
5-Methyl-2-octyl-3(2H)-furanone 80.73 210.16218 10.801
6-Methylnicotinamide 42.11 136.06383 1.502 IJXDURUAYOKSIS-UHFFFAOYSA-N 272 86975 96351
Cyclohexylamine 15.52 99.10541 4.955 PAFZNILMFXTMIY-UHFFFAOYSA-N 7281 7677 HMDB31404 C00571 7965
2,2'-Iminodipropan-1-ol 36.92 133.1105 2.108
DL-Serine 16 105.04287 1.551 MTCFGRXMJLQNBG-UHFFFAOYSA-N 2964 597 C00716 617
N-Stearoyltyrosine 40 447.33483 15.487
trans-3-Hexenoic acid 28.21 114.06829 6.764 XXHDAWYDNSXJQM-ONEGZZNKSA-N 2539 4445835 5282708
Inosine-5'-monophosphate (IMP) 21.67 348.04732 1.579 GRSZFWQUAKGDAV-KQYNXXCUSA-N 452 8264 HMDB00175 C00130 8582
1-(beta-D-ribofuranosyl)thymine 23.94 258.08528 1.613
L-(-)-Threonine 27.27 119.05863 1.549 AYFVYJQAPQTCCC-GBXIJSLDSA-N 1826 6051 HMDB00167 C00188 6288
O-(3-Carboxypropanoyl)homoserine 29.91 219.07585 1.907
ophthalmic acid 52.78 289.12761 1.753
3-Thiomorpholinecarboxylic acid 39.87 147.03565 1.766
2-Acetyl-4-methylpyridine 9.52 135.06856 2.418
2,4,6-Octatriyn-1-ol 11.04 118.04207 2.423
Cyclopamine 27.78 411.31367 15.088
LNK 54.88 188.11621 1.581
ELK 39.33 388.23248 2.682
Boc-Asn-Oh 47.3 232.10635 1.913
1-Methylhistidine 30.56 169.08525 1.502 BRMWTNUJHUMWMS-UHFFFAOYSA-N 125 312567 352019
Creatine 36.72 131.06966 1.878 CVSVTCORWBXHQV-UHFFFAOYSA-N 357 566 HMDB00064 C00300 586
Dihydrothymine 31.25 128.05871 1.503 NBAKTGXDIBVZOO-UHFFFAOYSA-N 398 84456 HMDB00079 C00906 93556
N-(3,4-Dihydroxyphenyl)glutamine 54.55 254.09034 1.92
N-Succinyl-L-diaminopimelic acid 50 290.11159 2.31
vinylglycine 40 101.04817 1.845
NP-001346 38.46 297.08995 6.165
IPH 40.5 365.20693 5.257
(1Z)-N-[3-Hydroxy-2-(octanoyloxy)propyl]octanimidic acid 41.67 343.27222 13.605
5-BETA-D-RIBOFURANOSYLPICOLINAMIDE ADENINE-DINUCLEOTIDE 21.95 663.10987 2.024
L-(+)-Aspartic acid 16.44 133.03776 1.557 CKLJMWTZIZZHCS-REOHCLBHSA-N 462 5745 HMDB00191 C00049 5960
4-Guanidinobutyric acid 53.01 145.08526 1.749 TUHVEAJXIMEOSA-UHFFFAOYSA-N 233 486 HMDB03464 C01035 500
N,N-Diethylethanolamine 44.23 117.11572 1.909 BFSVOASYOCHEOV-UHFFFAOYSA-N 2816 13842001 HMDB33971 7497
L-Histidine 38.78 155.06967 1.244 HNDVDQJCIGZPNO-YFKPBYRVSA-N 473 6038 HMDB00177 C00135 6274
2-Aminonicotinic acid 17.46 138.04311 2.093 KPIVDNYJNOPGBE-UHFFFAOYSA-N 115 65762 72930
N,N-dimethylarginine 24.24 202.14319 1.574
5-(4-Fluorophenyl)-2,3,5,6-tetrahydroimidazo[2,1-a]isoquinolin-5-ol 17.24 282.11606 9.777 ASAXCWFAAMUWMC-UHFFFAOYSA-N 3639 2096742 2818477
TKK 10.71 375.25226 11.986
Acetylarginine 70.42 216.1224 1.643 SNEIUMQYRCDYCH-UHFFFAOYSA-N 4035 92866 102807
3-Hydroxy-2-oxobutanoic acid 13.76 118.0271 2.212
Zalcitabine 25 211.09583 1.601 WREGKURFCTUGRC-POYBYMJQSA-N 1942 22498 HMDB15078 C07207 24066
L-Aspartic acid 24.53 133.0376 1.709 CKLJMWTZIZZHCS-REOHCLBHSA-N 462 5745 HMDB00191 C00049 5960
gamma-Aminobutyric acid 33.33 103.06374 1.555 BTCSSZJGUNDROE-UHFFFAOYSA-N 796 116 HMDB00112 C00334 119
7-Methylguanine 19.48 165.06525 2.494 FZWGECJQACGGTI-UHFFFAOYSA-N 276 10883 HMDB00897 C02242 11361
Uric acid 12.35 168.0285 1.744 LEHOTFFKMJEONL-UHFFFAOYSA-N 753 1142 HMDB00289 C00366 1175
Adenosine 5'-monophosphate 62.5 694.12659 1.632 UDMBCSSLTHHNCD-KQYNXXCUSA-N 252 5858 HMDB00045 C00020 6083
L-Glutamic acid 38.95 147.05325 2.386 WHUUTDBJXJRKMK-VKHMYHEASA-N 470 30572 HMDB00148 C00025 33032
4-Hydroxyprolylproline 34.86 228.11128 2.641
2-Quinolinecarboxylic acid 16.67 173.04793 6.507 LOAUVZALPPNFOQ-UHFFFAOYSA-N 1390 6857 HMDB00842 C06325 7124
Panthenyl ethyl ether 24.24 233.16288 10.422
DL-Glutamine 52.87 129.04286 1.307 ZDXPYRJPNDTMRX-UHFFFAOYSA-N 2967 718 C00303 738
N(alpha)-gamma-L-glutamylhistamine 50 240.12278 1.926
Indole-3-acetic acid 31.25 175.06342 9.731 SEOVTRFCIGRIMH-UHFFFAOYSA-N 445 780 HMDB00197 C00954 802
3,4-dehydrothiomorpholine-3-carboxylic acid 15.17 145.01997 1.788
n-Ribosylhistidine 22.58 287.11189 1.524
D-Serine 40 105.04308 1.226 MTCFGRXMJLQNBG-UWTATZPHSA-N 1838 64231 HMDB03406 C00740 71077
Bis(methylbenzylidene)sorbitol 45.16 386.1731 11.474 WOOQSKAMMPIQIW-HCXPZJNHSA-N 7439 90474944
(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl (7Z,10Z,13Z,16Z)-7,10,13,16-docosatetraenoate 65.43 529.31713 14.353
2-(Diethylamino)ethanol 42.86 117.11571 1.637 BFSVOASYOCHEOV-UHFFFAOYSA-N 2816 13842001 HMDB33971 7497
cystine 32.14 240.02412 1.193
Taurine 26.67 125.01492 1.209 XOAAWQZATWQOTB-UHFFFAOYSA-N 654 1091 HMDB00251 C00245 1123
Coproporphyrin III 10.53 654.26896 11.324
3-Hydroxyanthranilic acid 15.31 153.04283 2.936 WJXSWCUQABXPFS-UHFFFAOYSA-N 198 84 HMDB01476 C00632 86
(3aS,4R,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazole-4-carboxylic acid 25.81 188.02556 8.55
Leucylproline 39.05 228.14738 5.78 VTJUNIYRYIAIHF-IUCAKERBSA-N 468 3196828 3977067
4-[(3-Acetamidopropyl)amino]butanoic acid 29.9 202.13195 1.693
5-Butyloxazole 26.79 125.08436 2.29
PEG-4 10.53 194.11596 5.13
1872050 65.45 229.16807 9.206
Tris(hydroxymethyl)aminomethane 26.67 121.07419 1.394
N-Acetyl-L-cysteine 24.59 163.03052 1.572 PWKSKIMOESPYIA-BYPYZUCNSA-N 511 11540 HMDB01890 12035
L-(+)-Arginine 57.14 174.11185 1.294 ODKSFYDXXFIFQN-BYPYZUCNSA-N 2977 6082 HMDB00517 C00062 6322
2-Phenylindole 29.17 193.0893 13.258 KLLLJCACIRKBDT-UHFFFAOYSA-N 7365 13105 13698
3-Methylhistidine 53.13 169.08525 1.255 JDHILDINMRGULE-UHFFFAOYSA-N 213 491986 565965
6,6-dimethyl-4-piperidino-5,6-dihydro-2H-thiine-2-thione 20.9 241.09273 5.192
L-Hydroxyproline 42.86 131.05919 1.548 PMMYEEVYMWASQN-DMTCNVIQSA-N 1825 5605 HMDB00725 C01157 5810
Homo-L-arginine 49.64 188.12743 1.487
Leu-pro 40.57 228.14766 1.789
Adenosine 3'5'-cyclic monophosphate 42.86 329.05283 4.214 IVOMOUWHDPKRLL-KQYNXXCUSA-N 1344 5851 HMDB00058 C00575 6076
Succinic anhydride 13.25 100.01656 2.537
Ketamine 47.06 237.09225 7.602 YQEZLKZALYSWHR-UHFFFAOYSA-N 1062 3689 3821
2-Methylthiazolidine 17.81 103.04602 1.743
Timonacic 39.53 133.02001 1.831
Phloretin 11.24 274.08642 7.324 VGEREEWJJVICBM-UHFFFAOYSA-N 542 4624 HMDB03306 C00774 4788
(5S)-5-(D-Galactopyranosyloxy)-L-lysine 71.15 324.15361 1.181
Clavamycin E 39.06 287.1119 1.904
pentahomomethionine 62.96 219.12963 9.011
Prostaglandin E2 52.88 334.21466 10.198
Succinyladenosine 30.12 383.10814 5.351
N6-Me-Adenosine 15.79 281.11262 2.363 VQAYFKKCNSOZKM-UHFFFAOYSA-N 10245 1798 1869
(2S)-4-Acetamido-2-aminobutanoic acid 15.71 160.08501 1.516
3-[3,4-Dihydroxy-2-(hydroxymethyl)-1-pyrrolidinyl]propanamide 30.66 204.11115 1.594
DL-Alanine 50 89.04822 1.408 QNAYBMKLOCPYGJ-UHFFFAOYSA-N 826 582 C01401 602
4-hydroperoxy 2-Nonenal 34.91 172.11019 8.408 TVNYLRYVAZWBEH-FNORWQNLSA-N 6588 4940200 HMDB60287 6435432
Homocitrulline 35.14 189.11149 1.546
6-Oxo-pipecolinic acid 38.74 143.05844 1.729
tert-Butyl N-[1-(aminocarbonyl)-3-methylbutyl]carbamate 51.06 230.16337 5.68 LJPDJTPZNJKXPW-UHFFFAOYSA-N 6752 2096434 2818159
N-acetyl-LL-2,6-diaminopimelic acid 53.68 232.10608 1.722
Pholcodine 17.78 398.22823 4.761 GPFAJKDEDBRFOS-FKQDBXSBSA-N 2406 4470854 HMDB41984 5311356
Carboprost Methyl 51.85 382.2719 14.444
Thiorphan 39.39 253.07747 8.673
(3Z,6E)-N-Hydroxy-2,4,4,7-tetramethyl-6,8-nonadien-3-imine 35.77 209.17848 8.568
asp-leu 58.06 246.12175 3.571
3-Methoxy-4-hydroxyphenylglycol glucuronide 12.5 360.10701 6.395
Acetylhistamine 15.19 153.09008 1.642 XJWPISBUKWZALE-UHFFFAOYSA-N 316 62805 HMDB13253 C05135 69602
4129939 14.65 165.04528 1.165 QEFRNWWLZKMPFJ-YGVKFDHGSA-N 2246 139840 C02989 158980
N-(Carboxymethyl)norleucine 55.66 189.10024 2.383
Leu-Val 40.21 230.16331 6.336
N-(2-Amino-3-methylbutanoyl)glutamine 48.55 245.13767 1.586
N-Methylhistamine 22.81 108.06903 1.519 PHSPJQZRQAJPPF-UHFFFAOYSA-N 317 888 912
Methyl alpha-aspartylphenylalaninate 36.36 294.12198 6.296
2-Naphthol 10.53 144.0578 9.732 JWAZRIHNYRIHIV-UHFFFAOYSA-N 7182 8341 HMDB12322 C11713 8663
5-(6-hydroxy-6-methyloctyl)-2,5-dihydrofuran-2-one 68.09 243.18332 15.459
Urocanic acid 22.03 138.04305 1.756 LOIYMIARKYCTBW-OWOJBTEDSA-N 770 643824 HMDB00301 C00785 736715
Corticosterone 33.33 346.21465 10.005 OMFXVFTZEKFJBZ-HJTSIMOOSA-N 354 5550 HMDB01547 C02140 5753
2-(tert-butyl)-1,3-thiazolane-4-carboxylic acid 48.08 189.08264 6.625
5-Methylcytosine 16.06 125.05912 2.4 LRSASMSXMSNRBT-UHFFFAOYSA-N 263 58551 HMDB02894 C02376 65040
QV1MVO1R 20.11 209.06922 5.415
Leucylasparagine 51.38 245.13761 1.91
LQ1825000 32.43 127.09997 7.73
Palmitic Acid 35.71 273.26663 12.979
Cefuroxime pivoxetil 36.96 568.1518 4.72
(2Z,12Z)-2,12-Tetradecadiene-4,6,8,10-tetrayne 11.11 178.07833 11.299
L-Cysteinylglycine disulfide 53.59 297.04487 1.541
Adenosine diphosphate (ADP) 21.05 427.02924 1.783 XTWYTFMLZFPYCI-KQYNXXCUSA-N 298 5800 HMDB01341 C00008 6022
ACETYL PROLINE 37.57 157.07415 4.917
L-gamma-Glutamyl-L-leucine 50 260.13742 2.701
Methylhistamine 28 125.09567 1.508 PHSPJQZRQAJPPF-UHFFFAOYSA-N 317 888 912
Lactamide 20 89.04835 1.251 SXQFCVDSOLSHOQ-UHFFFAOYSA-N 460 85030 94220
Methylone 16.22 207.08979 8.522 VKEQBMCRQDSRET-UHFFFAOYSA-N 2312 21106350 C20126 45789647
N-Acetylhistamine 23.4 153.0904 1.952 XJWPISBUKWZALE-UHFFFAOYSA-N 316 62805 HMDB13253 C05135 69602
riboflavin cyclic 4',5'-phosphate 30.77 438.09453 5.843
Guanine 22.22 151.04974 1.978 UYTPUPDQBNUYGX-UHFFFAOYSA-N 436 744 HMDB00132 C00242 764
Gly-l-pro 32.41 172.08489 1.627
3beta,21-Dihydroxy-4,4,14-trimethyl-5alpha-pregn-8-en-20-one 38.89 374.28222 11.293
Pro-Pro 27.27 212.11626 1.96
5-Oxonorleucine 54.72 145.07379 4.14
Acetanilide 18.46 135.06849 4.728 FZERHIULMFGESH-UHFFFAOYSA-N 637 880 HMDB01250 C02558 904
Alovudine 16.22 244.08829 10.162
Histamine 28.57 111.08005 1.644 NTYJJOPFIAHURM-UHFFFAOYSA-N 1350 753 HMDB00870 C00388 774
Lauramide 36.59 199.19359 13.464
2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose 50 246.12173 2.219
Triethylene glycol monobutyl ether 35.14 206.15216 8.385 COBPKKZHLDDMTB-UHFFFAOYSA-N 1421 8581 8923
N-Acetylnorvaline 42.86 159.08967 5.939 BSYFPUSAWVWWDG-UHFFFAOYSA-N 1373 270612 306106
Crotonic acid 15.15 86.03715 2.268 LDHQCZJRKDOVOX-NSCUHMNNSA-N 2732 552744 HMDB10720 C01771 637090
trilobolide 16.95 522.24271 2.131
Ne-Acetyllysine 61.73 188.11622 2.26 DTERQYGMUDWYAZ-ZETCQYMHSA-N 501 83801 HMDB00206 C02727 92832
N-[2-Hydroxy-2-(4-methoxyphenyl)ethyl]benzamide 14.44 271.11872 1.569
Trimethylenetetraurea 13 276.13168 1.655
Val-Leu 47.62 230.16329 5.954
oxiracetam 14.58 158.06946 1.552
UNII:R3KSN48ZFJ 16.67 191.07953 1.912
7-Octene-3,5-diyn-1-ol 30.77 120.05786 10.492
Suberic acid 11.36 174.08949 7.62 TYFQFVWCELRYAO-UHFFFAOYSA-N 1393 10025 HMDB00893 C08278 10457
L-Cystine 22.22 240.02399 1.558 LEVWYRKDKASIDU-IMJSIDKUSA-N 467 60997 HMDB00192 C00491 67678
3-Methylcytosine 20.8 125.0591 2.884
N~2~-Acetyl-L-ornithine 45.79 174.10069 2.335
glu-leu 47.41 260.13756 5.801
(1S,4aR,5S)-5-[(3E)-5-Methoxy-3-methyl-5-oxo-3-penten-1-yl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid 29.61 348.23041 9.416 AKIRMBMADXTLAC-BMXXHOQXSA-N 7868 22912885 23928101
Glycylglutamic acid 35.9 204.07487 1.565
Cystathionine ketimine 33.77 203.02564 5.234
Cyclohexanecarboxylic acid 29.57 128.08402 7.619 NZNMSOFKMUBTKW-UHFFFAOYSA-N 2728 7135 HMDB31342 C09822 7413
1-Methylimidazoleacetic acid 31.43 140.05874 1.949 ZHCKPJGJQOPTLB-UHFFFAOYSA-N 491 68319 HMDB02820 C05828 75810
dacisteine 50 205.04098 1.923
4230434 51.72 128.09517 1.942
fosfocreatinine 12.5 193.02583 1.312
5-Hydantoinpropionic acid 16.56 172.04875 2.142
Tetraacetylethylenediamine 25.42 228.11137 5.668
Elaeokanine C 49.23 211.15754 9.509
Lotaustralin 46.96 261.12156 4.766
240I539PWQ 12 215.05617 1.193
7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid 27.42 298.19339 11.832
2,2,6,6-Tetramethyl-4-piperidinol 41.49 157.1468 2.386 VDVUCLWJZJHFAV-UHFFFAOYSA-N 2886 68000 75471
Oleamide 84.51 281.27196 17.638 FATBGEAMYMYZAF-KTKRTIGZSA-N 530 4446508 HMDB02117 C19670 5283387
Prenisteine 35.19 189.08266 6.757
. 29.03 101.08442 1.757 WWZKQHOCKIZLMA-UHFFFAOYSA-N 2704 370 HMDB00482 C06423 379
(+)-N-Methylconiine 23.86 141.15198 10.202
11-Nor-9-carboxy-thc 25.53 344.19877 9.775 YOVRGSHRZRJTLZ-UHFFFAOYSA-N 2472 97019 107885
Val-Ser 37.04 204.1112 1.193
1-Methylimidazole-4-acetaldehyde 33.14 124.0638 2.443
Prostaglandin J2 54.32 316.20415 10.196 UQOQENZZLBSFKO-POPPZSFYSA-N 9793 4444407 5280884
Anthranilic acid 15.09 137.04783 6.005 RWZYAGGXGHYGMB-UHFFFAOYSA-N 113 222 HMDB01123 C00108 227
clomazone 13.57 239.07158 5.654 KIEDNEWSYUYDSN-UHFFFAOYSA-N 50 49469 C11095 54778
Glycyl-L-leucine 67.57 188.11636 5.349 DKEXFJVMVGETOO-LURJTMIESA-N 430 83812 HMDB00759 C02155 92843
Pyridoxal 5'-phosphate 16.95 247.02478 2.07 NGVDGCNFYWLIFO-UHFFFAOYSA-N 1266 1022 HMDB01491 C00018 1051
Iprofenin 21.43 308.13867 8.655
APM 38.89 175.08467 1.717
(2Z)-2-Nonenoic acid 48.54 156.1152 9.308
Pro-tyr 31.13 278.12706 5.56
3-Hydroxy-3-methyl-2,3-dihydro[1,3]thiazolo[3,2-a]indole-9-carbaldehyde 14.58 233.05129 6.82
Hopantenic acid 47.37 233.12678 5.101
ALA-PRO 48.04 186.1001 1.801
Adenylsuccinic acid 78.57 463.07471 2.723
2707 30.14 126.10485 8.406
N-Tridecanoylglycine 69.64 271.21483 11.088
Cervonoyl ethanolamide 85.71 372.26671 11.127
cambendazole 20.54 302.0862 3.677
2-Amino-6-({[2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)hexanoic acid (non-preferred name) 49 308.15865 1.197
5-Hydroxy-DL-tryptophan 36.17 220.08492 5.963 LDCYZAJDBXYCGN-UHFFFAOYSA-N 254 141 HMDB00472 C01017 144
6-Methylquinoline 9.86 143.07372 5.962 LUYISICIYVKBTA-UHFFFAOYSA-N 2933 6792 HMDB33115 7059
Glutaric acid 14.29 132.04265 4.814 JFCQEDHGNNZCLN-UHFFFAOYSA-N 1231 723 HMDB00661 C00489 743
6-Ketoprostaglandin F1a 41.94 352.22525 8.987
ala-met 50 220.08838 2.641
Ureidopropionic acid 23.73 132.05257 1.95 JSJWCHRYRHKBBW-UHFFFAOYSA-N 221 109 HMDB00026 C02642 111
2-Amino-3-methoxybenzoic acid 11.69 167.05828 2.098 SXOPCLUOUFQBJV-UHFFFAOYSA-N 1726 224233 HMDB60374 C05831 255720
Succinylacetone 32.67 158.0581 5.979
leu-phe 62.96 278.16326 7.703
Perazine 12.28 678.34573 5.788 WEYVCQFUGFRXOM-UHFFFAOYSA-N 2447 4582 4744
Azelaic acid 51.43 188.10509 8.295 BDJRBEYXGGNYIS-UHFFFAOYSA-N 331 2179 HMDB00784 C08261 2266
XT2570000 12.5 116.06289 9.732
pentobarbital 41.3 226.13186 8.933 WEXRUCMBJFQVBZ-UHFFFAOYSA-N 7361 4575 4737
His-pro 30.77 252.12185 5.669
Veronal 20.35 184.08512 2.549 FTOAOBMCPZCFFF-UHFFFAOYSA-N 8408 2206 2294
b-Angelica lactone 16.46 98.03731 3.818
jasminine 12.5 220.08538 3.1
PEG n8 33.33 370.22074 8.68 GLZWNFNQMJAZGY-UHFFFAOYSA-N 1822 71135 78798
L-Theanine 41.25 174.1007 2.707
5-methyldeoxycytidine 32.58 241.10647 2.878 LUCHPKXVUGJYGU-XLPZGREQSA-N 1412 389065 C03592 440055
S-Methyl [(1-methoxy-1H-indol-3-yl)methyl]carbamothioate 13.89 250.07779 6.825
Harmalane 16.95 184.09998 9.729
meprobamate 43.1 218.12682 2.179 NPPQSCRMBWNHMW-UHFFFAOYSA-N 2296 3924 HMDB14515 4064
4-Hydroxy-5-methylfuran-3(2H)-one 17.68 114.03215 4.832
3-[(4-hydroxyphenyl)methyl]-octahydropyrrolo[1,2-a]pyrazine-1,4-dione 23.75 260.11642 6.196
?-L-Glutamyl-L-glutamic acid 33.06 276.09547 1.663
Nadolol 42.42 309.19416 10.004 VWPOSFSPZNDTMJ-UCWKZMIHSA-N 2403 35815 39147
tricholomic acid 13.95 160.04924 1.485
Nupharidine 28.57 249.1706 10.796
(3E)-2,5-Dioxo-3-hexenal 14.93 126.03213 5.33
4-Vinylcyclohexene 18.07 108.09435 8.409
nylon cyclic dimer 27.42 226.16841 7.198
1,3-Dipropylxanthine 20 236.1276 9.263
(2S)-2-Amino-4-hexynoic acid 36.84 127.06347 1.855
8-Hydroxy-5,6-octadienoic acid 30.61 156.07892 7.617
Ala-Tyr 44.12 252.11115 5.929
MO4650000 17.95 134.09462 5.622 ZWVMLYRJXORSEP-UHFFFAOYSA-N 2760 7535 C20334 7823
2-Hydroxyhippuric acid 13.29 195.05362 5.475 ONJSZLXSECQROL-UHFFFAOYSA-N 529 9835 HMDB00840 C07588 10253
1-(3a-Hydroxy-5-methoxy-3,3a,8,8a-tetrahydropyrrolo[2,3-b]indol-1(2H)-yl)ethanone 24.64 248.11637 6.087
val-asn 50 231.12214 2.664
N-Nonanoylglycine 55.13 215.1523 8.55
PEG n7 46.15 326.19434 8.579 XPJRQAIZZQMSCM-UHFFFAOYSA-N 1821 72017 79718
Thymine 18.48 126.0433 4.929 RWQNBRDOKXIBIV-UHFFFAOYSA-N 677 1103 HMDB00262 C00178 1135
NP-003399 11.63 212.08389 9.055
DL-Homoserine 25 119.05854 1.249
Otonecine 28.3 185.10552 1.651
Tris(2-chloroethyl) phosphate 15.56 283.95399 10.275 HQUQLFOMPYWACS-UHFFFAOYSA-N 2922 7994 C14445 8295
NP-013176 20 388.20717 8.582
2-(Diethoxymethyl)furan 26.42 170.0945 8.293
Carvone 61.22 150.10467 10.188 ULDHMXUKGWMISQ-UHFFFAOYSA-N 343 21106424 7439
N-(2-Methylbutyl)-N'-(6-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazino}pyridin-3-yl)thiourea 15 452.20295 6.639
Phenytoin 18.97 252.08986 10.338
PENTOTHAL 34.62 242.10891 9.666 IUJDSEJGGMCXSG-UHFFFAOYSA-N 1587 2272258 C07521 3000715
Cyclo(phenylalanyl-prolyl) 21.05 244.12121 7.705 QZBUWPVZSXDWSB-UHFFFAOYSA-N 7685 90257 99895
Octodrine 25.53 129.1521 6.868 QNIVIMYXGGFTAK-UHFFFAOYSA-N 8372 10517 10982
Indole-3-acetaldehyde 26.51 159.06853 5.963
CYCLO(-SER-TYR) 48 250.09561 7.287
N-(2-Amino-4-methylpentanoyl)glutamine 44.5 259.15329 2.207
epi-jasmonic acid 71.43 210.12575 11.881
mebutamate 40 232.14263 5.575 LEROTMJVBFSIMP-UHFFFAOYSA-N 2269 5919 6151
3-(propan-2-yl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione 25.37 196.12143 6.275
Methionyl-4-hydroxyproline 32.69 262.09893 8.671
L-Dopa 33.33 197.06886 2.109 WTDRDQBEARUVNC-LURJTMIESA-N 14 5824 HMDB00181 C00355 6047
Diaminopimelic acid 37.24 190.09555 1.194 GMKMEZVLHJARHF-UHFFFAOYSA-N 1184 842 HMDB01370 865
thr-pro 50 216.11126 2.378
L-gamma-Glutamyl-L-methionine 54.17 278.09374 3.773
1,2-Cyclohexadione 22.03 112.05287 5.928
1-(4-Amino-4-carboxybutanoyl)-2-piperidinecarboxylic acid 46.88 258.12176 2.73
NP-021797 57.89 231.18376 7.16
3-Indoleacetamide 14.81 174.07943 5.962
lentiginosine 36.78 157.11057 4.873
(2S,4S)-4-Amino-2-hydroxy-2-methylpentanedioic acid 26.98 177.06288 5.305
3,4-Methylenedioxyamphetamine 26.19 179.09489 6.827 NGBBVGZWCFBOGO-UHFFFAOYSA-N 3061 1555 HMDB41931 1614
Gly-Phe 29.31 222.1007 6.047
3477 45.59 240.14758 1.868 VQDBNKDJNJQRDG-UHFFFAOYSA-N 2368 4679 C07807 4845
glu-tyr 44.9 310.1168 5.155
5-Ethyl-4-hydroxy-3(2H)-furanone 25.58 128.04767 5.776
5-Heptyl-2-oxotetrahydro-3-furancarboxylic acid 52.5 228.13466 8.359
Phenylalanylproline 38.64 262.13234 6.766
5,6-Dihydrothymidine 32.26 244.10604 1.882
Benzyl butyl phthalate 38.89 312.13602 14.577 IRIAEXORFWYRCZ-UHFFFAOYSA-N 29 2257 C14211 2347
N-Acetylvaline 44.29 159.08964 5.757 IHYJTAOFMMMOPX-UHFFFAOYSA-N 1365 198159 227752
2-deoxy-D-gluconic acid 21.13 180.06357 1.192
1-Piperideine 28.79 83.07405 1.941
(2S,8R)-8-hydroxy-2-[(1S)-1-hydroxyheptyl]-3,4,5,6,7,8-hexahydro-2H-1-benzopyran-5-one 32.26 304.16742 11.31
5-(N,N-Dimethylcarbamimidamido)-2-oxopentanoic acid 23.4 201.11165 4.738
Isoputreanine 26.5 160.12132 1.556
Benzaldehyde 15.79 106.0423 4.732
NP-013663 22.78 352.22522 7.827
1,1,6-Trimethyl-1,2-dihydronaphthalene 46.15 172.12517 14.604
Proline 43.24 115.0637 10.421 ONIBWKKTOPOVIA-BYPYZUCNSA-N 560 128566 HMDB00162 C00148 145742
2',4-Dihydroxychalcone 10.53 240.07855 12.719
10-oxo-8-decenoic acid 40.91 184.10996 8.937
3-Hydroxy-2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one 10.48 184.06392 8.767 SDIVYZXRQHWCKF-UHFFFAOYSA-N 7828 9825 10242
Bialaphos 36.8 323.12196 1.908 GINJFDRNADDBIN-FXQIFTODSA-N 1577 104343 C06457 5462314
8-Amino-7-oxononanoic acid 69.81 187.12112 8.074
Pyridoxamine 5'-phospate 22.22 248.05553 1.53 ZMJGSOSNSPKHNH-UHFFFAOYSA-N 569 1024 HMDB01555 C00647 1053
Sodium [dodecanoyl(methyl)amino]acetate 83.33 271.21466 13.913
(5-Benzyl-3,6-dioxo-2-piperazinyl)acetic acid 30.26 262.09567 6.564
Troxipide 34.38 294.15833 6.063
1-Deoxynojirimycin 33.33 163.08373 1.638
DL-Ala-DL-Phe 29.73 236.11637 6.167
3-Mercaptohexanol 13.43 134.07693 1.974
(1S,4S,5R,9R,13S)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0Âa,Âaâ°.0â´,âa]hexadec-10-ene-5-carboxylic acid 26.38 300.20903 12.588
thiouridine 11.6 260.0467 1.866
(2S)-3-Hydroxy-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)propanoic acid (non-preferred name) 50.7 267.09562 1.194
Benzil 16.67 210.06829 11.301
MFCD00070502 17.2 104.04791 2.262
2-hydroxysebacic acid 42 218.11577 7.315
Formylkynurenine 54.17 236.07976 5.962
4-Hydroxyprolylleucine 43.64 244.1422 4.632
Leu-Leu 48 244.17906 7.188
Monobutyl phthalate 30 222.08946 10.736 YZBOVSFWWNVKRJ-UHFFFAOYSA-N 2821 8257 HMDB13247 8575
DL-a-Aminocaprylic acid 44.44 159.12619 6.887
metharbital 24.22 198.10079 4.34 FWJKNZONDWOGMI-UHFFFAOYSA-N 4499 3957 HMDB14606 4099
PEG n6 19.51 282.1683 8.451 IIRDTKBZINWQAW-UHFFFAOYSA-N 1820 16521 17472
Cysteinylglycine 39.13 178.04144 7.585 ZUKPVRWZDMRIEO-UHFFFAOYSA-N 363 58762 65270
FAD 18.92 785.15774 6.878 VWWQXMAJTJZDQX-UYBVJOGSSA-N 423 559059 643975
(E,E)-2,4-Dodecadienal 49.12 180.15155 9.3
Sebacic acid 48.72 202.12071 9.035 CXMXRPHRNRROMY-UHFFFAOYSA-N 916 5004 HMDB00792 C08277 5192
Dicyclohexylamine 14.06 181.18337 8.501
Crotamiton 33.33 203.13109 13.983 DNTGGZPQPQTDQF-XBXARRHUSA-N 3144 599515 688020
Maleamic acid 17.02 115.0273 1.217
Isovalerylglutamic acid 40.16 231.11094 6.285
1,2-Benzoquinone 17.65 108.02172 5.351
UV9702000 9.52 164.10545 1.912 MRBFGEHILMYPTF-UHFFFAOYSA-N 2567 80080 HMDB61017 88747
N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-2-morpholinoacetamide 18.52 300.15538 8.293
ureidohomoserine 17.39 177.07382 1.94
Butylparaben 28.68 194.09412 8.774 QFOHBWFCKVYLES-UHFFFAOYSA-N 2866 6916 HMDB32575 7184
N-(2-Hydroxyethyl)glutamine 29.18 190.09541 1.543
MFCD01318772 29.05 183.10097 5.945
Hydroxytyrosol 18.44 154.06321 7.311
2-Acetamidooctanoic acid 43.48 201.13669 9.156
Sulcatol 28.21 128.12054 9.324 OHEFFKYYKJVVOX-UHFFFAOYSA-N 2606 19533 C07288 20745
1-Isopropenyl-3-isopropylbenzene 27.78 160.12524 12.098
NS1800000 15.38 183.05323 3.63 HXACOUQIXZGNBF-UHFFFAOYSA-N 1 6467 HMDB00017 C00847 6723
DL-Ornithine 34.78 132.09013 1.196 AHLPHDHHMVZTML-UHFFFAOYSA-N 531 380 C01602 389
Methyl indole-3-acetate 28.57 189.07918 9.461 KTHADMDGDNYQRX-UHFFFAOYSA-N 489 67279 HMDB29738 C20635 74706
1-Hexadecanoylpyrrolidine 61.54 309.30325 17.142
MFCD00041932 37.14 115.10008 2.669
3-[(1S)-4-Oxo-2-cyclohexen-1-yl]-L-alanine 30.26 183.08977 5.184
Golotimod 37.68 333.13287 6.817
PPG n5 21.43 308.22023 8.302 AQRQHYITOOVBTO-UHFFFAOYSA-N 5464 8011965 9836244
(2S)-N-[(2S)-1-Amino-3-cyclohexyl-1-oxo-2-propanyl]-4-[4-(dimethylamino)benzoyl]-1-(4-morpholinylcarbonyl)-2-piperazinecarboxamide 22.22 564.31297 8.904 CXDGNUOIYDUMCX-ZEQRLZLVSA-N 10269 22806774 45361701
3,4-Dimethylbenzoic acid 17.35 150.0683 10.264 OPVAJFQBSDUNQA-UHFFFAOYSA-N 2597 11576 HMDB02237 12073
1774244 33.33 173.11659 4.288
Crotanecine 22.22 171.0898 6.927
2,3-Bis(octanoyloxy)propanimidic acid 34.29 357.25177 10.87
cis-acetylacrylic acid 17.57 114.03217 5.301
2-Phenylethyl D-glucopyranoside 50 284.12609 11.473
N-{(1S,2S,8S,8aS)-8-Hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(1-piperidinyl)-2-propanyl]decahydro-2-naphthalenyl}methanesulfonamide 28.57 436.22914 6.636 FOIFARVSUNWJFP-DVIDYBEWSA-N 9500 22806148 45361679
asn-leu 75.44 245.13783 5.263
NP-011220 41.46 210.1369 7.1
(2E,6Z)-Nona-2,6-dienal 37.5 138.10469 7.207
Boc-Asn-ONp 46.88 353.12292 4.621
N-(3-acetamidopropyl)pyrrolidin-2-one 31.71 184.12148 5.405
(1S)-1-Carboxy-2-(1H-imidazol-4-yl)-N,N,N-trimethylethanaminium 15.38 198.12514 9.74
flucindole 10.67 250.12996 5.402
Cyclic ADP-ribose 35.29 541.06161 1.658 BQOHYSXSASDCEA-KEOHHSTQSA-N 1716 21403087 C13050 123847
3-Methylcrotonylglycine 36.77 157.07426 5.779 PFWQSHXPNKRLIV-UHFFFAOYSA-N 210 148224 HMDB00459 169485
Hexylbenzene 21.95 162.14102 9.834
trihomomethionine 42.74 191.09835 7.056
NP-018716 72.22 216.1364 9.734
Bis(4-ethylbenzylidene)sorbitol 48 414.20438 12.347 RPMMDFYGVMKCJU-UHFFFAOYSA-N 7437 8042170 9866479
N-lauroylglycine 65.22 257.19923 10.456
2-Oxindole 11.11 133.05298 7.602 JYGFTBXVXVMTGB-UHFFFAOYSA-N 616 284794 C12312 321710
Decanamide 53.57 171.16236 11.671 TUTWLYPCGCUWQI-UHFFFAOYSA-N 683 67884 75347
Indirubin 38.89 262.07424 11.821 CRDNMYFJWFXOCH-YPKPFQOOSA-N 5885 4477010 5318433
NP-020078 43.9 262.19315 12.869
3621 11.84 171.1084 8.331
8-(Methylsulfinyl)octyl isothiocyanate 36.84 233.08879 7.54
Norketamine 30.09 223.07685 7.464 BEQZHFIKTBVCAU-UHFFFAOYSA-N 851 110322 123767
a-Aspartylphenylalanine 46.88 280.10632 6.136
L-(+)-Cysteine 19.8 121.02013 7.204 XUJNEKJLAYXESH-REOHCLBHSA-N 1542 5653 HMDB00574 C00097 5862
cis-5,6-dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylic acid 50.63 198.08934 7.667
Dihydroxycarbazepine 17.14 270.1007 8.884 PRGQOPPDPVELEG-UHFFFAOYSA-N 1005 75667 C07495 83852
2616 12.2 225.13667 9.406 XWTYSIMOBUGWOL-UHFFFAOYSA-N 924 5210 C07129 5403
1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine 16.25 214.09554 1.623
N4-Acetylcytidine 24.14 285.09647 5.109
2-Furoic acid 12.03 112.01654 4.246 SMNDYUVBFMFKNZ-UHFFFAOYSA-N 162 10251740 HMDB00617 C01546
SSR161421 9.52 408.16278 9.746 FFHQNQNMELQOEF-UHFFFAOYSA-N 3060 8376996 10201497
Flavin mononucleotide (FMN) 36.96 456.10515 6.068 FVTCRASFADXXNN-SCRDCRAPSA-N 589 690 HMDB01520 C00061 643976
L-Tyrosine methyl ester 26.47 195.08996 5.778 MWZPENIJLUWBSY-VIFPVBQESA-N 3276 63818 HMDB29217 C03404 70652
2-(2-amino-3-methylbutanamido)-3-phenylpropanoic acid 45.71 264.14776 6.853
Dimetridazole 14.29 141.05362 5.182 IBXPYPUJPLLOIN-UHFFFAOYSA-N 2702 2980 3090
8-Azabicyclo[3.2.1]octane-1,2,7-triol 37.67 159.08949 5.018
(2R,3S)-2,3-Dihydroxy-4-iminobutyl dihydrogen phosphate 11.76 199.02488 1.181
PEG n5 26.09 238.14207 8.29 JLFNLZLINWHATN-UHFFFAOYSA-N 1819 56318 62551
(-)-Lycodine 16.82 242.17595 5.955
Papaverine 39.29 339.14732 8.83 XQYZDYMELSJDRZ-UHFFFAOYSA-N 865 4518 HMDB15245 C06533 4680
IN00458 12.95 162.0319 8.002 VXIXUWQIVKSKSA-UHFFFAOYSA-N 235 10254753 C20414 54682930
Pyrone 17.24 96.02146 7.74
Methyl (2R,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate 25.64 199.12096 2.002
Tetramethylurea 32.5 116.09543 6.101
4-Oxocyclohexanecarboxylic acid 32.88 142.06323 7.37
Vanillin 25.43 152.04758 7.603 MWOOGOJBHIARFG-UHFFFAOYSA-N 2529 13860434 HMDB12308 1183?from=summary
(4E,6E)-4,6-Tetradecadiene-8,10,12-triyn-1-yl acetate 41.67 240.11504 9.661
PYRIDOXAMINE 26.23 168.09007 4.805 NHZMQXZHNVQTQA-UHFFFAOYSA-N 568 1023 HMDB01431 C00534 1052
CU8460000 10.91 196.07227 8.06 IAJBQAYHSQIQRE-UHFFFAOYSA-N 1283 19331 HMDB29648 20525
epsilon-Caprolactone 21.21 114.0685 7.02 PAPBSGBWRJIAAV-UHFFFAOYSA-N 7295 9972 10401
Guvacoline 41.33 141.07911 2.633 DYPLDWLIOGXSSE-UHFFFAOYSA-N 6135 141033 C16821 160492
Shogaol 55.26 276.17275 10.533 OQWKEEOHDMUXEO-BQYQJAHWSA-N 7655 4445106 HMDB31463 C10494 5281794
N-(Carboxyacetyl)phenylalanine 29.03 251.07974 6.904
MFCD00025555 31.17 202.1322 5.923
Butyl isothiocyanate 18.06 115.0459 5.408
20-Dihydro 6a-methylprednisone 40.91 374.20714 10.181
D-Glucose 6-phosphate 42.86 260.02967 1.17 NBSCHQHZLSJFNQ-GASJEMHNSA-N 1467 17216117 HMDB01401 C00092 5958
2,4-Dimethyladipic acid 37.5 174.08944 7.507
3305 32.03 126.06843 7.446
2-Hydroxy-N-(2-hydroxyethyl)propionamide 17.24 133.07424 8.111
5-Hydroxyindole-3-acetic acid 15.87 191.05854 6.581 DUUGKQCEGZLZNO-UHFFFAOYSA-N 256 1760 HMDB00763 C05635 1826
1722018 52.54 145.1106 5.492
1640340 30 199.12111 8.571
MFCD00010610 25 124.08911 8.295
N-Acetylserotonin 40.63 218.10577 7.691 MVAWJSIDNICKHF-UHFFFAOYSA-N 313 879 HMDB01238 C00978 903
3-Indoleacetonitrile 14.93 156.06848 5.969 DMCPFOBLJMLSNX-UHFFFAOYSA-N 206 312357 HMDB06524 C02938 351795
N-Acetyl-L-leucine 35.71 173.10541 6.344 WXNXCEHXYPACJF-ZETCQYMHSA-N 512 1918 HMDB11756 C02710 70912
3424 11.2 121.05313 7.571 WEGYGNROSJDEIW-UHFFFAOYSA-N 6551 13856009 HMDB33131 9589
3-(Methylthio)hexyl hexanoate 18.31 246.16638 7.077
(2E,4E)-1-[(2R,6S,14S,22S,25R)-25-(3,3-dimethyloxiran-2-yl)-15-methyl-1,3,13,15-tetraazaheptacyclo[18.4.1.0Â?,â¶.0â¶,Â?Â?.0â·,ÂaÂ?.0Âaâ´,Â?Â?.0Âaâ¶,Â?Âa]pentacosa-7,9,11,16(21),17,19-hexaen-3-yl]hexa-2,4-dien-1-one 17.65 508.28032 14.414
(1S)-1-Carboxy-N,N,N-trimethyl-2-(2-thioxo-2,3-dihydro-1H-imidazol-4-yl)ethanaminium 24.59 230.09573 5.19
6-APA 37.04 216.0572 6.442
2-Pentyl-1,3-thiazolidine 19.57 159.10817 6.408
mephenesin 21.88 182.09461 7.312
4-Ethyl-2-hydroxy-3-methyl-2-cyclopenten-1-one 44.96 140.08392 8.358
NP-020014 33.07 236.17777 9.253
cipamfylline 15 275.13694 4.737
1,3,7-Trimethyluric acid 27.03 210.07556 6.398 BYXCFUMGEBZDDI-UHFFFAOYSA-N 3084 71754 HMDB02123 C16361 79437
Selexipag 16.92 496.21686 1.765
Hexanal 13.19 100.08928 8.109
2-(1-Carboxyethyl)-5-methylcyclopentanecarboxylic acid 31.34 200.10522 8.702
Propylparaben 31.47 180.0788 8.022 QELSKZZBTMNZEB-UHFFFAOYSA-N 2880 6907 HMDB32574 7175
Rimantadine 10 179.16746 9.832 UBCHPRBFMUDMNC-UHFFFAOYSA-N 3448 4893 HMDB14621 C07236 5071
Olodaterol 20.69 386.18589 12.184
1,7-Dihydroxy-12-methyl-13-vinyl-2,10-dioxatetracyclo[5.4.1.1~8,11~.0~4,12~]tridecan-9-one 33.33 266.11543 11.475
3-[(1S,4R)-4-Hydroxy-2-cyclohexen-1-yl]-L-alanine 37.13 185.10539 7.77
(5R)-2-(3,4-Dihydroxyphenyl)-N-{3-[(3-{(Z)-[(2,3-dihydroxyphenyl)(hydroxy)methylene]amino}propyl)amino]propyl}-5-methyl-4,5-dihydro-1,3-oxazole-4-carboximidic acid 37.5 486.20666 1.187
Oxindole 18.87 133.05293 6.493 JYGFTBXVXVMTGB-UHFFFAOYSA-N 616 284794 C12312 321710
2060 34.55 158.13097 8.46
L-pyrrolysine 35.79 255.15853 7.449
ent-prostaglandin E2 51.04 369.25178 10.184
gln-phe 33.85 293.13772 4.825
cuscohygrine 21.01 224.18892 11.072
met-pro 52.04 246.10423 5.492
Marimastat 53.61 331.21116 6.596
PS(16:0/16:1(9Z)) 35 733.49654 14.083
3-(3,5-Dimethoxyphenyl)propanoic acid 23.53 210.08943 6.998
met-tyr 50 312.11388 5.954
N-Acetylvanilalanine 33.33 253.09566 6.205
Pro-Hyp 32.65 228.11102 8.553
leu-cys 51.61 234.1041 6.28
Nitrendipine 18.64 360.13198 2.207 PVHUJELLJLJGLN-UHFFFAOYSA-N 2459 4351 C07713 4507
Methotrexate 15.49 454.17114 10.174 FBOZXECLQNJBKD-ZDUSSCGKSA-N 2308 112728 HMDB14703 C01937 126941
1-(4-Hydroxyphenyl)-1-decene-3,5-dione 49.06 260.14136 10.056
homomethionine 23.81 163.06689 5.225
asn-phe 65.38 279.12162 5.987
Ethyl N-ethylanthranilate 27 193.1104 12.337
1783697 19.33 202.08445 5.828
Zipeprol 25.64 384.23825 5.063
2-Decylfuran 75.76 208.18281 12.332
fructoselysine 6-phosphate 30 388.12486 1.199
NP-016455 32.2 242.12691 6.628
4-{[(1R,2R)-2-{[4-(1,2-Benzothiazol-3-yl)-1-piperazinyl]methyl}cyclohexyl]methyl}-10-hydroxy-4-azatricyclo[5.2.1.0~2,6~]decane-3,5-dione 25.61 508.25379 5.844
Bethanidine 12.31 177.12689 6.234
Valylvaline 59.49 216.14712 1.642
Hexadecanamide 58.82 255.25618 17.171 HSEMFIZWXHQJAE-UHFFFAOYSA-N 438 62629 HMDB12273 69421
Palmitoleic acid 75.56 254.22424 13.547 SECPZKHBENQXJG-FPLPWBNLSA-N 1256 393216 HMDB03229 C08362 445638
Leu-Gly-Pro 52.27 285.16945 5.506
Thymidine 36.51 242.09063 4.929 IQFYYKKMVGJFEH-XLPZGREQSA-N 1230 5585 HMDB00273 C00214 5789
2,5-Dimethyl-4-ethoxy-3(2H)-furanone 28.33 156.07897 7.507
1,7-Dihydroxy-6,6-dimethyl-3,5,5a,6,7,8,9a,9b-octahydronaphtho[1,2-c]furan-9(1H)-one 59.38 252.13628 9.594
3957 41.1 142.09961 7.394
L-coprine 37.29 202.09575 6.245
Luciduline 41 207.16247 9.831
D-Panthenol 36.11 205.1318 5.185 SNPLKNRPJHDVJA-ZETCQYMHSA-N 2990 115991 C05944 131204
3,5-di-tert-Butyl-4-hydroxybenzoic acid 18.92 250.15686 12.528 YEXOWHQZWLCHHD-UHFFFAOYSA-N 622 14285 15007
Capryloylglycine 43.41 201.13678 7.865 SAVLIIGUQOSOEP-UHFFFAOYSA-N 339 76040 HMDB00832 84290
Metalaxyl 25.56 279.14742 7.442 ZQEIXNIJLIKNTD-UHFFFAOYSA-N 72 38839 C10947 42586
(2Z,4Z,6Z)-2,4,6-Nonatrienal 40.54 136.08901 8.409
6-(1H-Pyrrol-1-yl)norleucine 28.07 196.12139 8.549
2-Amino-9,10-epoxy-8-oxodecanoic acid 46.03 215.1162 5.765
Docosahexaenoic acid ethyl ester 84.62 356.27198 12.797 ITNKVODZACVXDS-YNUSHXQLSA-N 6592 8007148 C16185 9831416
Basic Violet 1 26.32 357.22052 13.104 AMPCGOAFZFKBGH-UHFFFAOYSA-N 8310 144545 164877
4'-Phosphopantetheine 44.33 358.09896 1.862
3-oxo-C12-HSL 56.67 297.19417 9.254
(4aS,5R,6S,8aS)-5-[(3E)-5-methoxy-3-methyl-5-oxopent-3-en-1-yl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid 25 330.21985 10.228
Val-pro 37.69 214.13198 1.898
3-Tropanol 27.59 141.1156 8.079
3660 64.29 170.13092 8.884
N-Methylhexanamide 41.79 129.11559 6.501
Pramiracetam 17.5 269.21034 8.521
(5E)-7-methylidene-10-oxo-4-(propan-2-yl)undec-5-enoic acid 64.71 274.15692 10.642
N-[(2S)-2-Hydroxypropanoyl]methionine 44.44 221.07257 6.192
(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 12.73 428.191 1.183
123692 18.75 148.05251 12.984
Ser-met 42.11 236.08313 2.375
C8-HSL 51.88 227.15243 8.493
3,4-Methylenesebacic acid 69.77 226.12068 8.983
2-Isobutyl-3-methylpyrazine 33.33 150.11595 5.792
Oxcarbazepine 27.27 252.08978 10.059 CTRLABGOLIVAIY-UHFFFAOYSA-N 861 31608 HMDB14914 C07492 34312
1-(4-Benzyl-1-piperazinyl)-2-[(3R,4S)-3-{[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl}-4-piperidinyl]ethanone 28.25 500.32259 14.389 WVATWFNFEUOMKG-UIOOFZCWSA-N 9552 21385009 26743244
Styrene 21.05 104.06338 11.473
spermidine 17.65 145.1581 5.184 ATHGHQPFGPMSJY-UHFFFAOYSA-N 9 1071 HMDB01257 C00315 1102
Prostaglandin F2? 50 336.23018 9.948
6-hydroxy-4a-(hydroxymethyl)-5-methyl-3-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one 40.91 250.15703 8.626
val-phe 58.82 264.14771 6.504
1,4a-Dimethyl-6-methylene-5-[2-(2-oxo-2,5-dihydro-3-furanyl)ethyl]decahydro-1-naphthalenecarboxylic acid 42.55 332.19888 11.393 FHQSDRHZGCMBKG-UHFFFAOYSA-N 7637 22370382 14806212
3-[2-(3-Hydroxyphenyl)ethyl]-2,5-dimethoxyphenol 17.91 274.12066 10.23
Acetophenone 25 120.05787 11.475 KWOLFJPFCHCOCG-UHFFFAOYSA-N 2744 7132 HMDB33910 C07113 7410
Leucyltyrosine 43.94 294.15829 6.223
(+)-Riboflavin 10.14 376.13843 7.888
4-(Hydroxymethyl)-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-1,6-diol 13.7 212.06848 6.552
(6Z)-6-Tetradecene-1,3-diyne-5,8-diol 70.97 220.14655 9.496
Ethyl N-[(2-isopropyl-5-methylcyclohexyl)carbonyl]glycinate 52.27 269.19903 10.089
Arg-Arg 25 330.21572 6.585
(R)-3-Hydroxy myristic acid 57.14 226.19327 12.045 ATRNZOYKSNPPBF-CYBMUJFWSA-N 6771 4450466 HMDB10731 5288266
Ethyl caproate 34.69 144.11517 8.121
anthramycin 11.36 315.12222 7.442
(2Z,4E)-2,4-Hexadienedial 12.5 110.03728 5.709
NP-017061 14.29 316.20417 9.01
5-{4-[2-(Methylamino)ethoxy]benzyl}-1,3-thiazolidine-2,4-dione 25 280.08812 7.785
Veliparib 14.15 244.13136 7.861
DL-Homocysteine 23.53 135.03563 1.544 FFFHZYDWPBMWHY-UHFFFAOYSA-N 410 757 HMDB00742 C05330 778
Tyramine 16.9 137.08447 5.534 DZGWFCGJZKJUFP-UHFFFAOYSA-N 1758 5408 HMDB00306 C00483 5610
(2E,6Z)-N-Cyclopropyl-2,6-nonadienamide 27.18 193.14687 8.254
S-Benzyl-D-cysteine 23.08 211.06711 6.63
.alpha.-Apocholic acid 32.76 390.27718 10.424
LV1850000 13.89 140.04775 7.001
ML-236C 57.69 290.18845 10.583
Prostaglandin A2 46.67 316.2043 11.436 MYHXHCUNDDAEOZ-FOSBLDSVSA-N 9755 4444403 5280880#datasheet=LCSS
fMet 30.16 177.04646 5.081 PYUSHNKNPOHWEZ-YFKPBYRVSA-N 1379 887 C03145 439750
R-Soterenol 14.71 288.11457 10.004
DL-2-(acetylamino)-3-phenylpropanoic acid 34.21 207.08976 7.587
Dicyclomine 53.13 309.2667 13.91 CURUTKGFNZGFSE-UHFFFAOYSA-N 3006 2934 HMDB14942 C06951 3042
(2,7-Dimethyloctahydro-1H-cyclopenta[c]pyridin-4-yl)methanol 31.01 183.16257 8.66
16alpha,19-Dihydroxy-4-androstene-3,17-dione 21.28 318.18346 10.423
(2E,4E,7E)-2,4,7-Decatrienoic acid 39.68 166.09961 7.138
Triphenyl phosphate 17.39 326.07083 13.676 XZZNDPSIHUTMOC-UHFFFAOYSA-N 931 7988 C14235 8289
11-Aminoundecanoic acid 53.49 201.17299 8.625
Alitame anhydrous 19.23 331.1572 7.084
Theophylline 13.48 180.06425 5.785 ZFXYFBGIUFBOJW-UHFFFAOYSA-N 2 2068 HMDB01889 C07130 2153
Levetiracetam 43.24 170.10568 6.034 HPHUVLMMVZITSG-LURJTMIESA-N 780 4447633 5284583
MHPG 24.1 184.07409 6.547
2'-Deoxyinosine 11.54 252.08617 5.129 VGONTNSXDCQUGY-RRKCRQDMSA-N 1187 58569 HMDB00071 C05512 65058
8-Hydroxy-2-quinolinyl beta-D-glucopyranosiduronic acid 33.33 337.08015 6.257
2699 25.71 160.05266 8.731
2-Hydroxy-4,5',8a'-trimethyl-1'-oxo-4-vinyloctahydro-1'H-spiro[cyclopentane-1,2'-naphthalene]-5'-carboxylic acid 26.19 334.21459 12.001 JSXYBZIRJXMIMK-UHFFFAOYSA-N 7911 29814739 57509504
2-hydroxyhepta-2,4-dienedioic acid 12.09 172.03761 1.875
3-Amino-2-naphthoic acid 10.53 187.06355 9.106 XFXOLBNQYFRSLQ-UHFFFAOYSA-N 1298 20884 22244
Taurocholic acid 32.14 515.29247 8.787 WBWWGRHZICKQGZ-HZAMXZRMSA-N 923 6423 HMDB00036 6675
CY9070000 11.32 134.10974 7.835
4,6,9-Trimethyl-3,5,8,10-tetraoxadodecane 14.89 220.1691 10.233
2949 40.91 258.15839 6.124
gamma-L-glutamyl-L-tyrosine 45.45 310.11669 2.697
2-(1H-indol-3-yl)acetic acid 22.86 175.06356 9.456
Northienamycin 21.69 258.06761 5.323
Bolandione 22.92 272.17751 9.26
5-Acetyl-2,4-dimethylthiazole 16.23 155.04075 6.542
Cromakalim 32.14 286.13195 11.576
LLK 43.14 372.27409 5.656
3-(3-methylthio)propylmalic acid 10 222.05621 14.667
7-Mercaptoheptanoylthreonine 31.07 263.1193 7.519
methyprylon 37.66 183.12621 7.863 SIDLZWOQUZRBRU-UHFFFAOYSA-N 7329 4018 HMDB15239 4162
Ketoprofen 18.38 254.09414 11.314 DKYWVDODHFEZIM-UHFFFAOYSA-N 776 3693 C01716 3825
Piracetam 26.67 142.0744 7.1 GMZVRMREEHBGGF-UHFFFAOYSA-N 2369 4677 4843
(1S,2S)-1-(4-Methoxyphenyl)-1,2-propanediol 20.93 182.09429 14.523
6,15-diketo-13,14-dihydro Prostaglandin F1a 44.12 352.22521 9.674
N-Phenylacetylglutamine 42.42 264.11136 6.604 JFLIEFSWGNOPJJ-JTQLQIEISA-N 541 83292 HMDB06344 C04148 92258
1,4a-dimethyl-9-oxo-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid 47.37 314.18834 13.684
Codonopsine 48.28 267.14498 6.764
(4Z)-4-Methyl-6-(3-methyl-1,4-dioxo-1,4-dihydro-2-naphthalenyl)-4-hexenoic acid 61.54 298.12087 8.317
3-Isopropenylpentanedioic acid 34.12 172.07392 7.277
Andrographolide 34.09 350.20925 9.403 BOJKULTULYSRAS-OTESTREVSA-N 6152 4477067 C20214 5318517
4-(5-Hydroxy-2-methyl-2-azabicyclo[2.2.2]oct-5-yl)-3-methylbutanoic acid 22.73 241.1679 7.849
hexahydro-2-oxo-1h-thieno(3,4-d)imidazole-4-pentanoic acid 40 244.08838 6.871
Butabarbital 23.81 212.11619 5.672 ZRIHAIZYIMGOAB-UHFFFAOYSA-N 2962 2385 2479
Fenfuram 13.51 201.07926 6.341 JFSPBVWPKOEZCB-UHFFFAOYSA-N 1615 81792 C18833 90590
3,4-Dihydroxy-5-(3-methyl-2-buten-1-yl)-2-(4-methylpentanoyl)-2-cyclopenten-1-one 48.94 280.16772 8.517
Idoxifene 14.13 523.14115 5.134
4-O-(a-D-Glucopyranosyl) moranoline 26.98 325.13869 5.261
Sorbic acid 21.88 112.0529 8.485 WSWCOQWTEOXDQX-MQQKCMAXSA-N 2754 558605 HMDB29581 643460
Salicylaldehyde 10 122.03598 6.404
ser-trp 51.28 291.12252 6.685
Nitrosoguvacoline 21.62 170.06931 8.932
D-lysopine 60.53 218.127 5.883
apronalide 44.78 184.12141 6.518
3,14-dihydro-15-keto-tetranor Prostaglandin E2 35.56 320.16236 8.507 FGACPXKRXBKDQL-MGPQQGTHSA-N 9791 29341954 71684706
DL-Cerulenin 64.1 223.12097 9.978
Desthiobiotin 47.12 214.13217 10.144 AUTOLBMXDDTRRT-UHFFFAOYSA-N 384 623 HMDB03581 C01909 643
(3S,6S)-3-(Hydroxymethyl)-6-{4-[(3-methyl-2-buten-1-yl)oxy]benzyl}-2,5-piperazinedione 38.64 318.15755 7.723
Indole-3-lactic acid 25.93 205.07431 7.965 XGILAAMKEQUXLS-UHFFFAOYSA-N 450 83867 HMDB00671 C02043 92904
N1-(2-{2-[2-(acetylamino)phenoxy]ethoxy}phenyl)acetamide 28.57 328.14277 7.176
INOCOTERONE ACETATE 37.5 290.18845 10.423
L-decyline 72.73 187.15746 7.916
tioxidazole 11.48 266.07356 5.485
10-HDA 65.26 168.11501 8.529 QHBZHVUGQROELI-SOFGYWHQSA-N 6701 4472163 5312738
3-Amino-4,7-dihydroxy-8-methylcoumarin 20.83 207.05358 6.536
Eslicarbazepine acetate 11.54 296.11611 8.459
porfiromycin 17.78 348.14374 6.315
N-Propionylmethionine 23.4 205.07781 7.084
METABOLITES_END
#END