#METABOLOMICS WORKBENCH jravilap_20230209_150436 DATATRACK_ID:3731 STUDY_ID:ST002471 ANALYSIS_ID:AN004036 PROJECT_ID:PR001596 VERSION 1 CREATED_ON February 10, 2023, 8:01 am #PROJECT PR:PROJECT_TITLE Linking bacterial metabolites to disease-associated microbes to uncover PR:PROJECT_TITLE mechanisms of host-microbial interactions in intestinal inflammation PR:PROJECT_TYPE Metabolomic profiling of human fecal and plasma samples and bacterial strains PR:PROJECT_SUMMARY Understanding the role of the gut microbiome in inflammatory and autoimmune PR:PROJECT_SUMMARY diseases requires the identification of microbial molecular effectors and their PR:PROJECT_SUMMARY link to host pathophysiology. Here, we present a framework to identify and PR:PROJECT_SUMMARY characterize novel microbial metabolites in patient samples and to directly link PR:PROJECT_SUMMARY their production to disease-associated microbes. We applied this approach to PR:PROJECT_SUMMARY investigate the spectrum of disease severity and treatment response in PR:PROJECT_SUMMARY ulcerative colitis (UC) using longitudinal metabolite and strain profiles PR:PROJECT_SUMMARY combined with paired plasma profiles. PR:INSTITUTE Broad Institute of MIT and Harvard PR:LAST_NAME Xavier PR:FIRST_NAME Ramnik PR:ADDRESS 415 Main Street PR:EMAIL rxavier@broadinstitute.org PR:PHONE 6177147080 PR:CONTRIBUTORS Melanie Schirmer, Martin Strazar, Julian Avila-Pacheco, Daniel F. Rojas-Tapias, PR:CONTRIBUTORS Eric Brown, Emily Temple, Subra Kugathasan, Zach Costliow, Hera Vlamakis, Jeff PR:CONTRIBUTORS Hyams, Lee Denson, Clary B. Clish, Ramnik J. Xavier #STUDY ST:STUDY_TITLE Linking bacterial metabolites to disease-associated microbes to uncover ST:STUDY_TITLE mechanisms of host-microbial interactions in intestinal inflammation. Human ST:STUDY_TITLE stool profiling ST:STUDY_SUMMARY Understanding the role of the gut microbiome in inflammatory and autoimmune ST:STUDY_SUMMARY diseases requires the identification of microbial molecular effectors and their ST:STUDY_SUMMARY link to host pathophysiology. Here, we present a framework to identify and ST:STUDY_SUMMARY characterize novel microbial metabolites in patient samples and to directly link ST:STUDY_SUMMARY their production to disease-associated microbes. We applied this approach to ST:STUDY_SUMMARY investigate the spectrum of disease severity and treatment response in ST:STUDY_SUMMARY ulcerative colitis (UC) using longitudinal metabolite and strain profiles ST:STUDY_SUMMARY combined with paired plasma profiles. ST:INSTITUTE Broad Institute of MIT and Harvard ST:LAST_NAME Xavier ST:FIRST_NAME Ramnik ST:ADDRESS 415 Main Street ST:EMAIL rxavier@broadinstitute.org ST:PHONE 617717084 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #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 - STL10022 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=10022; age=12; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=NA; RAW_FILE_NAME=0127_XAV_PROTECT2_CN-STL10022.raw RAW_FILE_NAME=0127_XAV_PROTECT2_CP-STL10022.raw RAW_FILE_NAME=0127_XAV_PROTECT2_HP-STL10022.raw RAW_FILE_NAME=0127_XAV_PROTECT2_HN_STL10022.raw SUBJECT_SAMPLE_FACTORS - STL10037 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=10037; age=16; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1758.479199; RAW_FILE_NAME=0130_XAV_PROTECT2_CN-STL10037.raw RAW_FILE_NAME=0130_XAV_PROTECT2_CP-STL10037.raw RAW_FILE_NAME=0130_XAV_PROTECT2_HP-STL10037.raw RAW_FILE_NAME=0130_XAV_PROTECT2_HN_STL10037.raw SUBJECT_SAMPLE_FACTORS - STL10126 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=10126; age=6; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=Yes; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=4572.73312; RAW_FILE_NAME=0124_XAV_PROTECT2_CN-STL10126.raw RAW_FILE_NAME=0124_XAV_PROTECT2_CP-STL10126.raw RAW_FILE_NAME=0124_XAV_PROTECT2_HP-STL10126.raw RAW_FILE_NAME=0124_XAV_PROTECT2_HN_STL10126.raw SUBJECT_SAMPLE_FACTORS - STL10177 collectionWeek:0 | PUCAI_C3_WKall:mild plasma_sample_names=10177; age=16; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=219.5961518; RAW_FILE_NAME=0126_XAV_PROTECT2_CN-STL10177.raw RAW_FILE_NAME=0126_XAV_PROTECT2_CP-STL10177.raw RAW_FILE_NAME=0126_XAV_PROTECT2_HP-STL10177.raw RAW_FILE_NAME=0126_XAV_PROTECT2_HN_STL10177.raw SUBJECT_SAMPLE_FACTORS - STL10180 collectionWeek:0 | PUCAI_C3_WKall:mild plasma_sample_names=10180; age=10; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1349.229614; RAW_FILE_NAME=0128_XAV_PROTECT2_CN-STL10180.raw RAW_FILE_NAME=0128_XAV_PROTECT2_CP-STL10180.raw RAW_FILE_NAME=0128_XAV_PROTECT2_HP-STL10180.raw RAW_FILE_NAME=0128_XAV_PROTECT2_HN_STL10180.raw SUBJECT_SAMPLE_FACTORS - STL10191 collectionWeek:0 | PUCAI_C3_WKall:mild plasma_sample_names=10191; age=17; gender=F; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=NA; RAW_FILE_NAME=0046_XAV_PROTECT_CN-STL10191.raw RAW_FILE_NAME=0046_XAV_PROTECT_CP-STL10191.raw RAW_FILE_NAME=0046_XAV_PROTECT_HP-STL10191.raw RAW_FILE_NAME=0021_XAV_PROTECT_HN_STL10191.raw SUBJECT_SAMPLE_FACTORS - STL10240 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=10240; age=11; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=4383.88002; RAW_FILE_NAME=0029_XAV_PROTECT_CN-STL10240.raw RAW_FILE_NAME=0029_XAV_PROTECT_CP-STL10240.raw RAW_FILE_NAME=0029_XAV_PROTECT_HP-STL10240.raw RAW_FILE_NAME=0004_XAV_PROTECT_HN_STL10240.raw SUBJECT_SAMPLE_FACTORS - STL10263 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=10263; age=16; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1960.896965; RAW_FILE_NAME=0120_XAV_PROTECT2_CN-STL10263.raw RAW_FILE_NAME=0120_XAV_PROTECT2_CP-STL10263.raw RAW_FILE_NAME=0120_XAV_PROTECT2_HP-STL10263.raw RAW_FILE_NAME=0120_XAV_PROTECT2_HN_STL10263.raw SUBJECT_SAMPLE_FACTORS - STL10279 collectionWeek:0 | PUCAI_C3_WKall:mild plasma_sample_names=10279; age=10; gender=M; race=More than one; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=851.1898169; RAW_FILE_NAME=0119_XAV_PROTECT2_CN-STL10279.raw RAW_FILE_NAME=0119_XAV_PROTECT2_CP-STL10279.raw RAW_FILE_NAME=0119_XAV_PROTECT2_HP-STL10279.raw RAW_FILE_NAME=0119_XAV_PROTECT2_HN_STL10279.raw SUBJECT_SAMPLE_FACTORS - STL10323 collectionWeek:0 | PUCAI_C3_WKall:mild plasma_sample_names=10323; age=6; gender=F; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1232.748999; RAW_FILE_NAME=0131_XAV_PROTECT2_CN-STL10323.raw RAW_FILE_NAME=0131_XAV_PROTECT2_CP-STL10323.raw RAW_FILE_NAME=0131_XAV_PROTECT2_HP-STL10323.raw RAW_FILE_NAME=0131_XAV_PROTECT2_HN_STL10323.raw SUBJECT_SAMPLE_FACTORS - STL10405 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=10405; age=13; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=Yes; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=921.7383008; RAW_FILE_NAME=0125_XAV_PROTECT2_CN-STL10405.raw RAW_FILE_NAME=0125_XAV_PROTECT2_CP-STL10405.raw RAW_FILE_NAME=0125_XAV_PROTECT2_HP-STL10405.raw RAW_FILE_NAME=0125_XAV_PROTECT2_HN_STL10405.raw SUBJECT_SAMPLE_FACTORS - STL10458 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=10458; age=4; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1323.984537; RAW_FILE_NAME=0078_XAV_PROTECT2_CN-STL10458.raw RAW_FILE_NAME=0078_XAV_PROTECT2_CP-STL10458.raw RAW_FILE_NAME=0078_XAV_PROTECT2_HP-STL10458.raw RAW_FILE_NAME=0078_XAV_PROTECT2_HN_STL10458.raw SUBJECT_SAMPLE_FACTORS - STL10504 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=10504; age=15; gender=M; race=Asian; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=4603.855155; RAW_FILE_NAME=0132_XAV_PROTECT2_CN-STL10504.raw RAW_FILE_NAME=0132_XAV_PROTECT2_CP-STL10504.raw RAW_FILE_NAME=0132_XAV_PROTECT2_HP-STL10504.raw RAW_FILE_NAME=0132_XAV_PROTECT2_HN_STL10504.raw SUBJECT_SAMPLE_FACTORS - STL10562 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=10562; age=11; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=Yes; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1495.368941; RAW_FILE_NAME=0030_XAV_PROTECT_CN-STL10562.raw RAW_FILE_NAME=0030_XAV_PROTECT_CP-STL10562.raw RAW_FILE_NAME=0030_XAV_PROTECT_HP-STL10562.raw RAW_FILE_NAME=0005_XAV_PROTECT_HN_STL10562.raw SUBJECT_SAMPLE_FACTORS - STL10575 collectionWeek:0 | PUCAI_C3_WKall:mild plasma_sample_names=10575; age=13; gender=F; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=NA; RAW_FILE_NAME=0081_XAV_PROTECT2_CN-STL10575.raw RAW_FILE_NAME=0081_XAV_PROTECT2_CP-STL10575.raw RAW_FILE_NAME=0081_XAV_PROTECT2_HP-STL10575.raw RAW_FILE_NAME=0081_XAV_PROTECT2_HN_STL10575.raw SUBJECT_SAMPLE_FACTORS - STL10590 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=10590; age=16; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=NA; RAW_FILE_NAME=0118_XAV_PROTECT2_CN-STL10590.raw RAW_FILE_NAME=0118_XAV_PROTECT2_CP-STL10590.raw RAW_FILE_NAME=0118_XAV_PROTECT2_HP-STL10590.raw RAW_FILE_NAME=0118_XAV_PROTECT2_HN_STL10590.raw SUBJECT_SAMPLE_FACTORS - STL10603 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=10603; age=9; gender=M; race=White; INITIAL_TRT_C4=CS-Oral; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=2926.88829; RAW_FILE_NAME=0096_XAV_PROTECT2_CN-STL10603.raw RAW_FILE_NAME=0096_XAV_PROTECT2_CP-STL10603.raw RAW_FILE_NAME=0096_XAV_PROTECT2_HP-STL10603.raw RAW_FILE_NAME=0096_XAV_PROTECT2_HN_STL10603.raw SUBJECT_SAMPLE_FACTORS - STL10705 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=10705; age=7; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=Colectomy; CALPROTECTIN_WKall=745.4056701; RAW_FILE_NAME=0116_XAV_PROTECT2_CN-STL10705.raw RAW_FILE_NAME=0116_XAV_PROTECT2_CP-STL10705.raw RAW_FILE_NAME=0116_XAV_PROTECT2_HP-STL10705.raw RAW_FILE_NAME=0116_XAV_PROTECT2_HN_STL10705.raw SUBJECT_SAMPLE_FACTORS - STL10762 collectionWeek:0 | PUCAI_C3_WKall:mild plasma_sample_names=10762; age=15; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=5970.177084; RAW_FILE_NAME=0099_XAV_PROTECT2_CN-STL10762.raw RAW_FILE_NAME=0099_XAV_PROTECT2_CP-STL10762.raw RAW_FILE_NAME=0099_XAV_PROTECT2_HP-STL10762.raw RAW_FILE_NAME=0099_XAV_PROTECT2_HN_STL10762.raw SUBJECT_SAMPLE_FACTORS - STL10793 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=10793; age=10; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=3569.895158; RAW_FILE_NAME=0041_XAV_PROTECT_CN-STL10793.raw RAW_FILE_NAME=0041_XAV_PROTECT_CP-STL10793.raw RAW_FILE_NAME=0041_XAV_PROTECT_HP-STL10793.raw RAW_FILE_NAME=0016_XAV_PROTECT_HN_STL10793.raw SUBJECT_SAMPLE_FACTORS - STL10811 collectionWeek:0 | PUCAI_C3_WKall:mild plasma_sample_names=10811; age=15; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=2683.599816; RAW_FILE_NAME=0122_XAV_PROTECT2_CN-STL10811.raw RAW_FILE_NAME=0122_XAV_PROTECT2_CP-STL10811.raw RAW_FILE_NAME=0122_XAV_PROTECT2_HP-STL10811.raw RAW_FILE_NAME=0122_XAV_PROTECT2_HN_STL10811.raw SUBJECT_SAMPLE_FACTORS - STL10836 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=10836; age=17; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=Yes; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=420.7661813; RAW_FILE_NAME=0117_XAV_PROTECT2_CN-STL10836.raw RAW_FILE_NAME=0117_XAV_PROTECT2_CP-STL10836.raw RAW_FILE_NAME=0117_XAV_PROTECT2_HP-STL10836.raw RAW_FILE_NAME=0117_XAV_PROTECT2_HN_STL10836.raw SUBJECT_SAMPLE_FACTORS - STL10860 collectionWeek:0 | PUCAI_C3_WKall:mild plasma_sample_names=10860; 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age=15; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=5117.066382; RAW_FILE_NAME=0082_XAV_PROTECT2_CN-STL11057.raw RAW_FILE_NAME=0082_XAV_PROTECT2_CP-STL11057.raw RAW_FILE_NAME=0082_XAV_PROTECT2_HP-STL11057.raw RAW_FILE_NAME=0082_XAV_PROTECT2_HN_STL11057.raw SUBJECT_SAMPLE_FACTORS - STL11073 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=11073; age=14; gender=M; race=White; INITIAL_TRT_C4=CS-Oral; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=3928.103073; RAW_FILE_NAME=0079_XAV_PROTECT2_CN-STL11073.raw RAW_FILE_NAME=0079_XAV_PROTECT2_CP-STL11073.raw RAW_FILE_NAME=0079_XAV_PROTECT2_HP-STL11073.raw RAW_FILE_NAME=0079_XAV_PROTECT2_HN_STL11073.raw SUBJECT_SAMPLE_FACTORS - STL11080 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=11080; age=15; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=4462.483197; RAW_FILE_NAME=0068_XAV_PROTECT2_CN-STL11080.raw RAW_FILE_NAME=0068_XAV_PROTECT2_CP-STL11080.raw RAW_FILE_NAME=0068_XAV_PROTECT2_HP-STL11080.raw RAW_FILE_NAME=0068_XAV_PROTECT2_HN_STL11080.raw SUBJECT_SAMPLE_FACTORS - STL11089 collectionWeek:0 | PUCAI_C3_WKall:mild plasma_sample_names=11089; age=16; gender=F; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1180.438493; RAW_FILE_NAME=0113_XAV_PROTECT2_CN-STL11089.raw RAW_FILE_NAME=0113_XAV_PROTECT2_CP-STL11089.raw RAW_FILE_NAME=0113_XAV_PROTECT2_HP-STL11089.raw RAW_FILE_NAME=0113_XAV_PROTECT2_HN_STL11089.raw SUBJECT_SAMPLE_FACTORS - STL11122 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=11122; age=17; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=2066.385025; RAW_FILE_NAME=0083_XAV_PROTECT2_CN-STL11122.raw RAW_FILE_NAME=0083_XAV_PROTECT2_CP-STL11122.raw RAW_FILE_NAME=0083_XAV_PROTECT2_HP-STL11122.raw RAW_FILE_NAME=0083_XAV_PROTECT2_HN_STL11122.raw SUBJECT_SAMPLE_FACTORS - STL20014 collectionWeek:12 | PUCAI_C3_WKall:inactive plasma_sample_names=20014; age=11; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=Yes; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=66.1068384; RAW_FILE_NAME=0028_XAV_PROTECT_CN-STL20014.raw RAW_FILE_NAME=0028_XAV_PROTECT_CP-STL20014.raw RAW_FILE_NAME=0028_XAV_PROTECT_HP-STL20014.raw RAW_FILE_NAME=0003_XAV_PROTECT_HN_STL20014.raw SUBJECT_SAMPLE_FACTORS - STL20112 collectionWeek:12 | PUCAI_C3_WKall:inactive plasma_sample_names=20112; age=10; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1255.2788; RAW_FILE_NAME=0039_XAV_PROTECT_CN-STL20112.raw RAW_FILE_NAME=0039_XAV_PROTECT_CP-STL20112.raw RAW_FILE_NAME=0039_XAV_PROTECT_HP-STL20112.raw RAW_FILE_NAME=0014_XAV_PROTECT_HN_STL20112.raw SUBJECT_SAMPLE_FACTORS - STL20117 collectionWeek:12 | PUCAI_C3_WKall:inactive plasma_sample_names=20117; age=17; gender=F; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=40.12085351; RAW_FILE_NAME=0047_XAV_PROTECT_CN-STL20117.raw RAW_FILE_NAME=0047_XAV_PROTECT_CP-STL20117.raw RAW_FILE_NAME=0047_XAV_PROTECT_HP-STL20117.raw RAW_FILE_NAME=0022_XAV_PROTECT_HN_STL20117.raw SUBJECT_SAMPLE_FACTORS - STL20136 collectionWeek:12 | PUCAI_C3_WKall:inactive plasma_sample_names=20136; age=16; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=16.9896296; RAW_FILE_NAME=0084_XAV_PROTECT2_CN-STL20136.raw RAW_FILE_NAME=0084_XAV_PROTECT2_CP-STL20136.raw RAW_FILE_NAME=0084_XAV_PROTECT2_HP-STL20136.raw RAW_FILE_NAME=0084_XAV_PROTECT2_HN_STL20136.raw SUBJECT_SAMPLE_FACTORS - STL20184 collectionWeek:12 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=20184; age=6; gender=F; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1209.23396; RAW_FILE_NAME=0100_XAV_PROTECT2_CN-STL20184.raw RAW_FILE_NAME=0100_XAV_PROTECT2_CP-STL20184.raw RAW_FILE_NAME=0100_XAV_PROTECT2_HP-STL20184.raw RAW_FILE_NAME=0100_XAV_PROTECT2_HN_STL20184.raw SUBJECT_SAMPLE_FACTORS - STL20185 collectionWeek:12 | PUCAI_C3_WKall:inactive plasma_sample_names=20185; age=6; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=Yes; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=NA; RAW_FILE_NAME=0077_XAV_PROTECT2_CN-STL20185.raw RAW_FILE_NAME=0077_XAV_PROTECT2_CP-STL20185.raw RAW_FILE_NAME=0077_XAV_PROTECT2_HP-STL20185.raw RAW_FILE_NAME=0077_XAV_PROTECT2_HN_STL20185.raw SUBJECT_SAMPLE_FACTORS - STL20276 collectionWeek:12 | PUCAI_C3_WKall:inactive plasma_sample_names=20276; age=13; gender=F; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=21.56883164; RAW_FILE_NAME=0080_XAV_PROTECT2_CN-STL20276.raw RAW_FILE_NAME=0080_XAV_PROTECT2_CP-STL20276.raw RAW_FILE_NAME=0080_XAV_PROTECT2_HP-STL20276.raw RAW_FILE_NAME=0080_XAV_PROTECT2_HN_STL20276.raw SUBJECT_SAMPLE_FACTORS - STL20292 collectionWeek:12 | PUCAI_C3_WKall:inactive plasma_sample_names=20292; age=9; gender=M; race=White; INITIAL_TRT_C4=CS-Oral; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=111.8214216; RAW_FILE_NAME=0097_XAV_PROTECT2_CN-STL20292.raw RAW_FILE_NAME=0097_XAV_PROTECT2_CP-STL20292.raw RAW_FILE_NAME=0097_XAV_PROTECT2_HP-STL20292.raw RAW_FILE_NAME=0097_XAV_PROTECT2_HN_STL20292.raw SUBJECT_SAMPLE_FACTORS - STL20316 collectionWeek:12 | PUCAI_C3_WKall:inactive plasma_sample_names=20316; age=11; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=68.57271523; RAW_FILE_NAME=0032_XAV_PROTECT_CN-STL20316.raw RAW_FILE_NAME=0032_XAV_PROTECT_CP-STL20316.raw RAW_FILE_NAME=0032_XAV_PROTECT_HP-STL20316.raw RAW_FILE_NAME=0007_XAV_PROTECT_HN_STL20316.raw SUBJECT_SAMPLE_FACTORS - STL20378 collectionWeek:12 | PUCAI_C3_WKall:inactive plasma_sample_names=20378; age=7; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=Colectomy; CALPROTECTIN_WKall=198.0266986; RAW_FILE_NAME=0086_XAV_PROTECT2_CN-STL20378.raw RAW_FILE_NAME=0086_XAV_PROTECT2_CP-STL20378.raw RAW_FILE_NAME=0086_XAV_PROTECT2_HP-STL20378.raw RAW_FILE_NAME=0086_XAV_PROTECT2_HN_STL20378.raw SUBJECT_SAMPLE_FACTORS - STL20461 collectionWeek:12 | PUCAI_C3_WKall:inactive plasma_sample_names=20461; age=15; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=57.26258119; RAW_FILE_NAME=0108_XAV_PROTECT2_CN-STL20461.raw RAW_FILE_NAME=0108_XAV_PROTECT2_CP-STL20461.raw RAW_FILE_NAME=0108_XAV_PROTECT2_HP-STL20461.raw RAW_FILE_NAME=0108_XAV_PROTECT2_HN_STL20461.raw SUBJECT_SAMPLE_FACTORS - STL20481 collectionWeek:12 | PUCAI_C3_WKall:inactive plasma_sample_names=20481; age=16; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=2672.0754; RAW_FILE_NAME=0050_XAV_PROTECT_CN-STL20481.raw RAW_FILE_NAME=0050_XAV_PROTECT_CP-STL20481.raw RAW_FILE_NAME=0050_XAV_PROTECT_HP-STL20481.raw RAW_FILE_NAME=0025_XAV_PROTECT_HN_STL20481.raw SUBJECT_SAMPLE_FACTORS - STL20497 collectionWeek:12 | PUCAI_C3_WKall:inactive plasma_sample_names=20497; age=16; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=84.19246012; RAW_FILE_NAME=0038_XAV_PROTECT_CN-STL20497.raw RAW_FILE_NAME=0038_XAV_PROTECT_CP-STL20497.raw RAW_FILE_NAME=0038_XAV_PROTECT_HP-STL20497.raw RAW_FILE_NAME=0013_XAV_PROTECT_HN_STL20497.raw SUBJECT_SAMPLE_FACTORS - STL20522 collectionWeek:12 | PUCAI_C3_WKall:inactive plasma_sample_names=20522; age=4; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=85.29586912; RAW_FILE_NAME=0074_XAV_PROTECT2_CN-STL20522.raw RAW_FILE_NAME=0074_XAV_PROTECT2_CP-STL20522.raw RAW_FILE_NAME=0074_XAV_PROTECT2_HP-STL20522.raw RAW_FILE_NAME=0074_XAV_PROTECT2_HN_STL20522.raw SUBJECT_SAMPLE_FACTORS - STL20539 collectionWeek:12 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=20539; age=15; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=267.8984998; RAW_FILE_NAME=0070_XAV_PROTECT2_CN-STL20539.raw RAW_FILE_NAME=0070_XAV_PROTECT2_CP-STL20539.raw RAW_FILE_NAME=0070_XAV_PROTECT2_HP-STL20539.raw RAW_FILE_NAME=0070_XAV_PROTECT2_HN_STL20539.raw SUBJECT_SAMPLE_FACTORS - STL20630 collectionWeek:12 | PUCAI_C3_WKall:inactive plasma_sample_names=20630; age=16; gender=F; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=264.1486662; RAW_FILE_NAME=0090_XAV_PROTECT2_CN-STL20630.raw RAW_FILE_NAME=0090_XAV_PROTECT2_CP-STL20630.raw RAW_FILE_NAME=0090_XAV_PROTECT2_HP-STL20630.raw RAW_FILE_NAME=0090_XAV_PROTECT2_HN_STL20630.raw SUBJECT_SAMPLE_FACTORS - STL20631 collectionWeek:12 | PUCAI_C3_WKall:inactive plasma_sample_names=20631; age=14; gender=M; race=White; INITIAL_TRT_C4=CS-Oral; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=74.84901995; RAW_FILE_NAME=0121_XAV_PROTECT2_CN-STL20631.raw RAW_FILE_NAME=0121_XAV_PROTECT2_CP-STL20631.raw RAW_FILE_NAME=0121_XAV_PROTECT2_HP-STL20631.raw RAW_FILE_NAME=0121_XAV_PROTECT2_HN_STL20631.raw SUBJECT_SAMPLE_FACTORS - STL20644 collectionWeek:12 | PUCAI_C3_WKall:inactive plasma_sample_names=20644; age=17; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=236.197835; RAW_FILE_NAME=0088_XAV_PROTECT2_CN-STL20644.raw RAW_FILE_NAME=0088_XAV_PROTECT2_CP-STL20644.raw RAW_FILE_NAME=0088_XAV_PROTECT2_HP-STL20644.raw RAW_FILE_NAME=0088_XAV_PROTECT2_HN_STL20644.raw SUBJECT_SAMPLE_FACTORS - STL20648 collectionWeek:12 | PUCAI_C3_WKall:mild plasma_sample_names=20648; age=15; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=2537.564525; RAW_FILE_NAME=0095_XAV_PROTECT2_CN-STL20648.raw RAW_FILE_NAME=0095_XAV_PROTECT2_CP-STL20648.raw RAW_FILE_NAME=0095_XAV_PROTECT2_HP-STL20648.raw RAW_FILE_NAME=0095_XAV_PROTECT2_HN_STL20648.raw SUBJECT_SAMPLE_FACTORS - STL20653 collectionWeek:12 | PUCAI_C3_WKall:inactive plasma_sample_names=20653; age=16; gender=F; race=White; INITIAL_TRT_C4=CS-Oral; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1130.102504; RAW_FILE_NAME=0093_XAV_PROTECT2_CN-STL20653.raw RAW_FILE_NAME=0093_XAV_PROTECT2_CP-STL20653.raw RAW_FILE_NAME=0093_XAV_PROTECT2_HP-STL20653.raw RAW_FILE_NAME=0093_XAV_PROTECT2_HN_STL20653.raw SUBJECT_SAMPLE_FACTORS - STL20654 collectionWeek:12 | PUCAI_C3_WKall:mild plasma_sample_names=20654; age=13; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=3007.920221; RAW_FILE_NAME=0089_XAV_PROTECT2_CN-STL20654.raw RAW_FILE_NAME=0089_XAV_PROTECT2_CP-STL20654.raw RAW_FILE_NAME=0089_XAV_PROTECT2_HP-STL20654.raw RAW_FILE_NAME=0089_XAV_PROTECT2_HN_STL20654.raw SUBJECT_SAMPLE_FACTORS - STL20672 collectionWeek:12 | PUCAI_C3_WKall:inactive plasma_sample_names=20672; age=14; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=50.75575702; RAW_FILE_NAME=0043_XAV_PROTECT_CN-STL20672.raw RAW_FILE_NAME=0043_XAV_PROTECT_CP-STL20672.raw RAW_FILE_NAME=0043_XAV_PROTECT_HP-STL20672.raw RAW_FILE_NAME=0018_XAV_PROTECT_HN_STL20672.raw SUBJECT_SAMPLE_FACTORS - STL40001 collectionWeek:4 | PUCAI_C3_WKall:inactive plasma_sample_names=40001; age=11; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=237.12606; RAW_FILE_NAME=0026_XAV_PROTECT_CN-STL40001.raw RAW_FILE_NAME=0026_XAV_PROTECT_CP-STL40001.raw RAW_FILE_NAME=0026_XAV_PROTECT_HP-STL40001.raw RAW_FILE_NAME=0001_XAV_PROTECT_HN_STL40001.raw SUBJECT_SAMPLE_FACTORS - STL40014 collectionWeek:4 | PUCAI_C3_WKall:mild plasma_sample_names=40014; age=10; gender=M; race=More than one; INITIAL_TRT_C4=5ASA; antibiotics=Yes; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=3157.241902; RAW_FILE_NAME=0075_XAV_PROTECT2_CN-STL40014.raw RAW_FILE_NAME=0075_XAV_PROTECT2_CP-STL40014.raw RAW_FILE_NAME=0075_XAV_PROTECT2_HP-STL40014.raw RAW_FILE_NAME=0075_XAV_PROTECT2_HN_STL40014.raw SUBJECT_SAMPLE_FACTORS - STL40017 collectionWeek:4 | PUCAI_C3_WKall:inactive plasma_sample_names=40017; age=12; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=85.34196607; RAW_FILE_NAME=0087_XAV_PROTECT2_CN-STL40017.raw RAW_FILE_NAME=0087_XAV_PROTECT2_CP-STL40017.raw RAW_FILE_NAME=0087_XAV_PROTECT2_HP-STL40017.raw RAW_FILE_NAME=0087_XAV_PROTECT2_HN_STL40017.raw SUBJECT_SAMPLE_FACTORS - STL40040 collectionWeek:4 | PUCAI_C3_WKall:inactive plasma_sample_names=40040; age=16; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1417.38207; RAW_FILE_NAME=0115_XAV_PROTECT2_CN-STL40040.raw RAW_FILE_NAME=0115_XAV_PROTECT2_CP-STL40040.raw RAW_FILE_NAME=0115_XAV_PROTECT2_HP-STL40040.raw RAW_FILE_NAME=0115_XAV_PROTECT2_HN_STL40040.raw SUBJECT_SAMPLE_FACTORS - STL40066 collectionWeek:4 | PUCAI_C3_WKall:inactive plasma_sample_names=40066; age=16; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=927.0145432; RAW_FILE_NAME=0104_XAV_PROTECT2_CN-STL40066.raw RAW_FILE_NAME=0104_XAV_PROTECT2_CP-STL40066.raw RAW_FILE_NAME=0104_XAV_PROTECT2_HP-STL40066.raw RAW_FILE_NAME=0104_XAV_PROTECT2_HN_STL40066.raw SUBJECT_SAMPLE_FACTORS - STL40177 collectionWeek:4 | PUCAI_C3_WKall:inactive plasma_sample_names=40177; age=10; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=370.8685744; RAW_FILE_NAME=0129_XAV_PROTECT2_CN-STL40177.raw RAW_FILE_NAME=0129_XAV_PROTECT2_CP-STL40177.raw RAW_FILE_NAME=0129_XAV_PROTECT2_HP-STL40177.raw RAW_FILE_NAME=0129_XAV_PROTECT2_HN_STL40177.raw SUBJECT_SAMPLE_FACTORS - STL40180 collectionWeek:4 | PUCAI_C3_WKall:inactive plasma_sample_names=40180; age=16; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=184.1935506; RAW_FILE_NAME=0105_XAV_PROTECT2_CN-STL40180.raw RAW_FILE_NAME=0105_XAV_PROTECT2_CP-STL40180.raw RAW_FILE_NAME=0105_XAV_PROTECT2_HP-STL40180.raw RAW_FILE_NAME=0105_XAV_PROTECT2_HN_STL40180.raw SUBJECT_SAMPLE_FACTORS - STL40229 collectionWeek:4 | PUCAI_C3_WKall:inactive plasma_sample_names=40229; age=13; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=Yes; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1002.486494; RAW_FILE_NAME=0085_XAV_PROTECT2_CN-STL40229.raw RAW_FILE_NAME=0085_XAV_PROTECT2_CP-STL40229.raw RAW_FILE_NAME=0085_XAV_PROTECT2_HP-STL40229.raw RAW_FILE_NAME=0085_XAV_PROTECT2_HN_STL40229.raw SUBJECT_SAMPLE_FACTORS - STL40244 collectionWeek:4 | PUCAI_C3_WKall:mild plasma_sample_names=40244; age=9; gender=M; race=White; INITIAL_TRT_C4=CS-Oral; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1054.148623; RAW_FILE_NAME=0098_XAV_PROTECT2_CN-STL40244.raw RAW_FILE_NAME=0098_XAV_PROTECT2_CP-STL40244.raw RAW_FILE_NAME=0098_XAV_PROTECT2_HP-STL40244.raw RAW_FILE_NAME=0098_XAV_PROTECT2_HN_STL40244.raw SUBJECT_SAMPLE_FACTORS - STL40280 collectionWeek:4 | PUCAI_C3_WKall:inactive plasma_sample_names=40280; age=15; gender=M; race=Asian; INITIAL_TRT_C4=CS-IV; antibiotics=Yes; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=2492.758542; RAW_FILE_NAME=0107_XAV_PROTECT2_CN-STL40280.raw RAW_FILE_NAME=0107_XAV_PROTECT2_CP-STL40280.raw RAW_FILE_NAME=0107_XAV_PROTECT2_HP-STL40280.raw RAW_FILE_NAME=0107_XAV_PROTECT2_HN_STL40280.raw SUBJECT_SAMPLE_FACTORS - STL40437 collectionWeek:4 | PUCAI_C3_WKall:mild plasma_sample_names=40437; age=7; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=Colectomy; CALPROTECTIN_WKall=4707.178386; RAW_FILE_NAME=0106_XAV_PROTECT2_CN-STL40437.raw RAW_FILE_NAME=0106_XAV_PROTECT2_CP-STL40437.raw RAW_FILE_NAME=0106_XAV_PROTECT2_HP-STL40437.raw RAW_FILE_NAME=0106_XAV_PROTECT2_HN_STL40437.raw SUBJECT_SAMPLE_FACTORS - STL40455 collectionWeek:4 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=40455; age=10; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=569.944488; RAW_FILE_NAME=0040_XAV_PROTECT_CN-STL40455.raw RAW_FILE_NAME=0040_XAV_PROTECT_CP-STL40455.raw RAW_FILE_NAME=0040_XAV_PROTECT_HP-STL40455.raw RAW_FILE_NAME=0015_XAV_PROTECT_HN_STL40455.raw SUBJECT_SAMPLE_FACTORS - STL40487 collectionWeek:4 | PUCAI_C3_WKall:inactive plasma_sample_names=40487; age=15; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=124.3773939; RAW_FILE_NAME=0114_XAV_PROTECT2_CN-STL40487.raw RAW_FILE_NAME=0114_XAV_PROTECT2_CP-STL40487.raw RAW_FILE_NAME=0114_XAV_PROTECT2_HP-STL40487.raw RAW_FILE_NAME=0114_XAV_PROTECT2_HN_STL40487.raw SUBJECT_SAMPLE_FACTORS - STL40511 collectionWeek:4 | PUCAI_C3_WKall:mild plasma_sample_names=40511; age=17; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=Yes; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=495.8730871; RAW_FILE_NAME=0067_XAV_PROTECT2_CN-STL40511.raw RAW_FILE_NAME=0067_XAV_PROTECT2_CP-STL40511.raw RAW_FILE_NAME=0067_XAV_PROTECT2_HP-STL40511.raw RAW_FILE_NAME=0067_XAV_PROTECT2_HN_STL40511.raw SUBJECT_SAMPLE_FACTORS - STL40521 collectionWeek:4 | PUCAI_C3_WKall:inactive plasma_sample_names=40521; age=4; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=143.2772418; RAW_FILE_NAME=0071_XAV_PROTECT2_CN-STL40521.raw RAW_FILE_NAME=0071_XAV_PROTECT2_CP-STL40521.raw RAW_FILE_NAME=0071_XAV_PROTECT2_HP-STL40521.raw RAW_FILE_NAME=0071_XAV_PROTECT2_HN_STL40521.raw SUBJECT_SAMPLE_FACTORS - STL40535 collectionWeek:4 | PUCAI_C3_WKall:inactive plasma_sample_names=40535; age=16; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=3129.120631; RAW_FILE_NAME=0049_XAV_PROTECT_CN-STL40535.raw RAW_FILE_NAME=0049_XAV_PROTECT_CP-STL40535.raw RAW_FILE_NAME=0049_XAV_PROTECT_HP-STL40535.raw RAW_FILE_NAME=0024_XAV_PROTECT_HN_STL40535.raw SUBJECT_SAMPLE_FACTORS - STL40539 collectionWeek:4 | PUCAI_C3_WKall:mild plasma_sample_names=40539; age=16; gender=M; race=White; INITIAL_TRT_C4=CS-Oral; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=5739.897308; RAW_FILE_NAME=0111_XAV_PROTECT2_CN-STL40539.raw RAW_FILE_NAME=0111_XAV_PROTECT2_CP-STL40539.raw RAW_FILE_NAME=0111_XAV_PROTECT2_HP-STL40539.raw RAW_FILE_NAME=0111_XAV_PROTECT2_HN_STL40539.raw SUBJECT_SAMPLE_FACTORS - STL40554 collectionWeek:12 | PUCAI_C3_WKall:mild plasma_sample_names=40554; age=16; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=82.38900608; RAW_FILE_NAME=0102_XAV_PROTECT2_CN-STL40554.raw RAW_FILE_NAME=0102_XAV_PROTECT2_CP-STL40554.raw RAW_FILE_NAME=0102_XAV_PROTECT2_HP-STL40554.raw RAW_FILE_NAME=0102_XAV_PROTECT2_HN_STL40554.raw SUBJECT_SAMPLE_FACTORS - STL40555 collectionWeek:4 | PUCAI_C3_WKall:mild plasma_sample_names=40555; age=16; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=4475.57405; RAW_FILE_NAME=0073_XAV_PROTECT2_CN-STL40555.raw RAW_FILE_NAME=0073_XAV_PROTECT2_CP-STL40555.raw RAW_FILE_NAME=0073_XAV_PROTECT2_HP-STL40555.raw RAW_FILE_NAME=0073_XAV_PROTECT2_HN_STL40555.raw SUBJECT_SAMPLE_FACTORS - STL40571 collectionWeek:4 | PUCAI_C3_WKall:inactive plasma_sample_names=40571; age=8; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=801.8727263; RAW_FILE_NAME=0109_XAV_PROTECT2_CN-STL40571.raw RAW_FILE_NAME=0109_XAV_PROTECT2_CP-STL40571.raw RAW_FILE_NAME=0109_XAV_PROTECT2_HP-STL40571.raw RAW_FILE_NAME=0109_XAV_PROTECT2_HN_STL40571.raw SUBJECT_SAMPLE_FACTORS - STL40593 collectionWeek:12 | PUCAI_C3_WKall:mild plasma_sample_names=40593; age=12; gender=F; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=111.6676861; RAW_FILE_NAME=0076_XAV_PROTECT2_CN-STL40593.raw RAW_FILE_NAME=0076_XAV_PROTECT2_CP-STL40593.raw RAW_FILE_NAME=0076_XAV_PROTECT2_HP-STL40593.raw RAW_FILE_NAME=0076_XAV_PROTECT2_HN_STL40593.raw SUBJECT_SAMPLE_FACTORS - STL40595 collectionWeek:4 | PUCAI_C3_WKall:mild plasma_sample_names=40595; age=12; gender=F; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1496.14185; RAW_FILE_NAME=0103_XAV_PROTECT2_CN-STL40595.raw RAW_FILE_NAME=0103_XAV_PROTECT2_CP-STL40595.raw RAW_FILE_NAME=0103_XAV_PROTECT2_HP-STL40595.raw RAW_FILE_NAME=0103_XAV_PROTECT2_HN_STL40595.raw SUBJECT_SAMPLE_FACTORS - STL40626 collectionWeek:4 | PUCAI_C3_WKall:mild plasma_sample_names=40626; age=15; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=91.22837998; RAW_FILE_NAME=0069_XAV_PROTECT2_CN-STL40626.raw RAW_FILE_NAME=0069_XAV_PROTECT2_CP-STL40626.raw RAW_FILE_NAME=0069_XAV_PROTECT2_HP-STL40626.raw RAW_FILE_NAME=0069_XAV_PROTECT2_HN_STL40626.raw SUBJECT_SAMPLE_FACTORS - STL40635 collectionWeek:4 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=40635; age=14; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=Colectomy; CALPROTECTIN_WKall=1877.621849; RAW_FILE_NAME=0035_XAV_PROTECT_CN-STL40635.raw RAW_FILE_NAME=0035_XAV_PROTECT_CP-STL40635.raw RAW_FILE_NAME=0035_XAV_PROTECT_HP-STL40635.raw RAW_FILE_NAME=0010_XAV_PROTECT_HN_STL40635.raw SUBJECT_SAMPLE_FACTORS - STL40673 collectionWeek:4 | PUCAI_C3_WKall:inactive plasma_sample_names=40673; age=16; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=76.83240768; RAW_FILE_NAME=0037_XAV_PROTECT_CN-STL40673.raw RAW_FILE_NAME=0037_XAV_PROTECT_CP-STL40673.raw RAW_FILE_NAME=0037_XAV_PROTECT_HP-STL40673.raw RAW_FILE_NAME=0012_XAV_PROTECT_HN_STL40673.raw SUBJECT_SAMPLE_FACTORS - STL40691 collectionWeek:4 | PUCAI_C3_WKall:mild plasma_sample_names=40691; age=14; gender=M; race=White; INITIAL_TRT_C4=CS-Oral; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1150.125322; RAW_FILE_NAME=0092_XAV_PROTECT2_CN-STL40691.raw RAW_FILE_NAME=0092_XAV_PROTECT2_CP-STL40691.raw RAW_FILE_NAME=0092_XAV_PROTECT2_HP-STL40691.raw RAW_FILE_NAME=0092_XAV_PROTECT2_HN_STL40691.raw SUBJECT_SAMPLE_FACTORS - STL40701 collectionWeek:4 | PUCAI_C3_WKall:inactive plasma_sample_names=40701; age=15; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=340.6709657; RAW_FILE_NAME=0094_XAV_PROTECT2_CN-STL40701.raw RAW_FILE_NAME=0094_XAV_PROTECT2_CP-STL40701.raw RAW_FILE_NAME=0094_XAV_PROTECT2_HP-STL40701.raw RAW_FILE_NAME=0094_XAV_PROTECT2_HN_STL40701.raw SUBJECT_SAMPLE_FACTORS - STL40716 collectionWeek:4 | PUCAI_C3_WKall:mild plasma_sample_names=40716; age=13; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=Yes; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=864.6346061; RAW_FILE_NAME=0091_XAV_PROTECT2_CN-STL40716.raw RAW_FILE_NAME=0091_XAV_PROTECT2_CP-STL40716.raw RAW_FILE_NAME=0091_XAV_PROTECT2_HP-STL40716.raw RAW_FILE_NAME=0091_XAV_PROTECT2_HN_STL40716.raw SUBJECT_SAMPLE_FACTORS - STL40720 collectionWeek:4 | PUCAI_C3_WKall:mild plasma_sample_names=40720; age=14; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=157.2624932; RAW_FILE_NAME=0044_XAV_PROTECT_CN-STL40720.raw RAW_FILE_NAME=0044_XAV_PROTECT_CP-STL40720.raw RAW_FILE_NAME=0044_XAV_PROTECT_HP-STL40720.raw RAW_FILE_NAME=0019_XAV_PROTECT_HN_STL40720.raw SUBJECT_SAMPLE_FACTORS - STL50160 collectionWeek:52 | PUCAI_C3_WKall:inactive plasma_sample_names=50160; age=11; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=52.06809824; RAW_FILE_NAME=0027_XAV_PROTECT_CN-STL50160.raw RAW_FILE_NAME=0027_XAV_PROTECT_CP-STL50160.raw RAW_FILE_NAME=0027_XAV_PROTECT_HP-STL50160.raw RAW_FILE_NAME=0002_XAV_PROTECT_HN_STL50160.raw SUBJECT_SAMPLE_FACTORS - STL50315 collectionWeek:52 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=50315; age=11; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1352.586976; RAW_FILE_NAME=0031_XAV_PROTECT_CN-STL50315.raw RAW_FILE_NAME=0031_XAV_PROTECT_CP-STL50315.raw RAW_FILE_NAME=0031_XAV_PROTECT_HP-STL50315.raw RAW_FILE_NAME=0006_XAV_PROTECT_HN_STL50315.raw SUBJECT_SAMPLE_FACTORS - STL50425 collectionWeek:52 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=50425; age=14; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=Colectomy; CALPROTECTIN_WKall=706.6857684; RAW_FILE_NAME=0034_XAV_PROTECT_CN-STL50425.raw RAW_FILE_NAME=0034_XAV_PROTECT_CP-STL50425.raw RAW_FILE_NAME=0034_XAV_PROTECT_HP-STL50425.raw RAW_FILE_NAME=0009_XAV_PROTECT_HN_STL50425.raw SUBJECT_SAMPLE_FACTORS - STL50520 collectionWeek:52 | PUCAI_C3_WKall:inactive plasma_sample_names=50520; age=14; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=196.6421795; RAW_FILE_NAME=0045_XAV_PROTECT_CN-STL50520.raw RAW_FILE_NAME=0045_XAV_PROTECT_CP-STL50520.raw RAW_FILE_NAME=0045_XAV_PROTECT_HP-STL50520.raw RAW_FILE_NAME=0020_XAV_PROTECT_HN_STL50520.raw #COLLECTION CO:COLLECTION_SUMMARY Pediatric UC patients (4-17 years of age) were recruited between July 2012 and CO:COLLECTION_SUMMARY April 2015 from 29 centers in the USA and Canada and monitored over the course CO:COLLECTION_SUMMARY of one year. Patients were treatment-naive at week 0 and received either CO:COLLECTION_SUMMARY 5-aminosalicylic acid (mesalamine) or oral/intravenous corticosteroids followed CO:COLLECTION_SUMMARY by mesalamine. Up to 4 samples were collected from each patient (week 0, 4, 12 CO:COLLECTION_SUMMARY and 52). In addition, metadata and clinical data were collected, including age, CO:COLLECTION_SUMMARY gender, ethnicity, treatment, Pediatric Ulcerative Colitis Activity Index CO:COLLECTION_SUMMARY (PUCAI), disease progression (colectomy and remission status) and fecal CO:COLLECTION_SUMMARY calprotectin (ELISA). Stool samples were frozen at -20 degrees at time of CO:COLLECTION_SUMMARY collection by study participants and transported back to the site via freezer CO:COLLECTION_SUMMARY gel packs and shipping containers to keep samples frozen during transport. Once CO:COLLECTION_SUMMARY at the site, samples were frozen at -80 degrees and batched-shipped with dry ice CO:COLLECTION_SUMMARY overnight to the biorepository. CO:SAMPLE_TYPE Feces #TREATMENT TR:TREATMENT_SUMMARY NA #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Stool samples were homogenized in 10 μL of water per milligram stool sample SP:SAMPLEPREP_SUMMARY weight using a bead mill (TissueLyser II; Qiagen) and the aqueous homogenates SP:SAMPLEPREP_SUMMARY were aliquoted for metabolite profiling analyses. LC-MS samples were prepared SP:SAMPLEPREP_SUMMARY for four profiling methods as follows: HILIC-pos: Metabolites were extracted by SP:SAMPLEPREP_SUMMARY adding 90 μL of 74.9:24.9:0.2 v/v/v acetonitrile/methanol/formic acid SP:SAMPLEPREP_SUMMARY containing stable isotope-labeled internal standards (valine-d8, Isotec; and SP:SAMPLEPREP_SUMMARY phenylalanine-d8, Cambridge Isotope Laboratories; Andover, MA) to a 10 μL SP:SAMPLEPREP_SUMMARY aliquot of stool homogenate or plasma. Samples were vortexed and then SP:SAMPLEPREP_SUMMARY centrifuged (10 min, 9,000 x g, 4°C) to pellet protein precipitates. SP:SAMPLEPREP_SUMMARY Supernatants were transferred to glass autosampler vials containing inserts for SP:SAMPLEPREP_SUMMARY LC-MS analysis. C8-pos: Lipids were extracted by adding 190 μL of isopropanol SP:SAMPLEPREP_SUMMARY containing 1-dodecanoyl-2-tridecanoyl-sn-glycero-3-phosphocholine as an internal SP:SAMPLEPREP_SUMMARY standard (Avanti Polar Lipids; Alabaster, AL) to a 10 μL aliquot of stool SP:SAMPLEPREP_SUMMARY homogenate or plasma. Samples were vortexed and then centrifuged (10 min, 9,000 SP:SAMPLEPREP_SUMMARY x g, ambient temperature) to pellet protein precipitates. Supernatants were SP:SAMPLEPREP_SUMMARY transferred to glass autosampler vials containing inserts for LC-MS analysis. SP:SAMPLEPREP_SUMMARY HILIC-neg: Metabolites were extracted by adding 120 μL of 80% methanol SP:SAMPLEPREP_SUMMARY containing inosine-15N4, thymine-d4 and glycocholate-d4 internal standards SP:SAMPLEPREP_SUMMARY (Cambridge Isotope Laboratories; Andover, MA) to a 30 μL aliquot of stool SP:SAMPLEPREP_SUMMARY homogenate or plasma. Samples were vortexed and then centrifuged (10 min, 9,000 SP:SAMPLEPREP_SUMMARY x g, 4°C) to pellet protein precipitates. Supernatants were transferred to SP:SAMPLEPREP_SUMMARY glass autosampler vials containing inserts for LC-MS analysis. C18-neg: SP:SAMPLEPREP_SUMMARY Metabolites were extracted by adding 90 μL of methanol containing PGE2-d4 as an SP:SAMPLEPREP_SUMMARY internal standard (Cayman Chemical Co.; Ann Arbor, MI) to a 30 μL aliquot of SP:SAMPLEPREP_SUMMARY stool homogenate or plasma. Samples were vortexed and then centrifuged (10 min, SP:SAMPLEPREP_SUMMARY 9,000 x g, 4°C) to pellet protein precipitates. Supernatants were transferred SP:SAMPLEPREP_SUMMARY to glass autosampler vials containing inserts for LC-MS analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Shimadzu Nexera X2 CH:COLUMN_NAME Waters ACQUITY UPLC BEH C18 (150 x 1.7mm,2.1um) CH:SOLVENT_A 100% water; 0.01% formic acid CH:SOLVENT_B 100% acetonitrile; 0.01% acetic acid CH:FLOW_GRADIENT The column was eluted isocratically at a flow rate of 450 µL/min with 20% CH:FLOW_GRADIENT mobile phase A for 3 minutes followed by a linear gradient to 100% mobile phase CH:FLOW_GRADIENT B over 12 minutes. CH:FLOW_RATE 450 µL/min CH:COLUMN_TEMPERATURE 45C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Raw data were processed using TraceFinder 3.3 software (Thermo Fisher MS:MS_COMMENTS Scientific; Waltham, MA) and Progenesis QI (Nonlinear Dynamics; Newcastle upon MS:MS_COMMENTS Tyne, UK). Metabolite identities were confirmed using authentic reference MS:MS_COMMENTS standards or reference samples. MS:MS_RESULTS_FILE ST002471_AN004036_Results.txt UNITS:Abundance Has m/z:Yes Has RT:Yes RT units:Minutes #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Abundance MS_METABOLITE_DATA_START Samples STL40001 STL50160 STL20014 STL10240 STL10562 STL50315 STL20316 STL11021 STL50425 STL40635 STL10896 STL40673 STL20497 STL20112 STL40455 STL10793 STL10956 STL20672 STL40720 STL50520 STL10191 STL20117 STL10877 STL40535 STL20481 STL40511 STL11080 STL40626 STL20539 STL40521 STL10860 STL40555 STL20522 STL40014 STL40593 STL20185 STL10458 STL11073 STL20276 STL10575 STL11057 STL11122 STL20136 STL40229 STL20378 STL40017 STL20644 STL20654 STL20630 STL40716 STL40691 STL20653 STL40701 STL20648 STL10603 STL20292 STL40244 STL10762 STL20184 STL11041 STL40554 STL40595 STL40066 STL40180 STL40437 STL40280 STL20461 STL40571 STL10915 STL40539 STL10884 STL11089 STL40487 STL40040 STL10705 STL10836 STL10590 STL10279 STL10263 STL20631 STL10811 STL11040 STL10126 STL10405 STL10177 STL10022 STL10180 STL40177 STL10037 STL10323 STL10504 Factors collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:52 | PUCAI_C3_WKall:inactive collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:52 | PUCAI_C3_WKall:moderate/severe collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:52 | PUCAI_C3_WKall:moderate/severe collectionWeek:4 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:52 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:12 | PUCAI_C3_WKall:moderate/severe collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:12 | PUCAI_C3_WKall:mild collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:12 | PUCAI_C3_WKall:mild collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:12 | PUCAI_C3_WKall:mild collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:12 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:12 | PUCAI_C3_WKall:mild collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:0 | PUCAI_C3_WKall:moderate/severe 10-Hydroxystearic Acid 26410063 27979360 20373752 3395152 39218569 17655274 18366703 2317561 12119193 9904859 74585976 34716083 14583435 11972667 17273079 30401347 9712224 20599530 8832342 5192903 2817644 60618534 15184363 25454634 27241108 21441306 16175177 13747829 47972048 7599235 25001239 15593110 10613941 17686745 14796031 314068 22956969 7312804 11589273 21064871 6760343 24039585 30368999 16219680 28868209 21176775 5070770 13856427 3512270 8051976 13318205 16726988 33169676 22101224 13306192 25620103 16136268 12745574 40876675 594761 31853352 24962437 6862335 87668345 15165909 25235177 13026201 50265793 58244595 28653988 24845262 28772551 18485591 57386704 1634030 482414 17255254 13585601 4808583 18079550 29227059 11744138 36559720 536801 5841751 35401684 14684210 22123172 11964914 2343976 44473347 10Z-Heptadecenoic acid 290533 172413 122203 811713 582682 216215 328271 24793 109014 84644 532727 344121 172734 377551 639518 605651 146864 279849 132622 70657 20769 1013666 114854 173479 357309 232656 195561 77493 1768520 129484 411934 299997 164993 240971 262732 43450 231576 229987 208478 490969 455503 246188 263730 197077 237203 338207 182368 594618 58603 434647 118541 171865 236376 217284 94893 378443 174120 287573 435500 604236 469422 301537 157772 3308572 168001 450170 253245 3235409 284799 101136 168830 166312 178793 2529223 255813 67335 129794 343785 164409 216622 370120 237573 448641 68961 101097 533868 145447 386760 818071 421922 1973973 11-HDoHE 983195 174290 48110 149133 14669 49201 58458 27147 17422 146666 21657 12360 138450 6675 24840 54585 24042 216728 11179 204699 8410 10745 362583 413643 53878 16396 6273 10701 8944 130851 16841 43860 13508 9993 67178 52824 24277 25893 74533 73062 2083 37941 350539 122121 52787 176262 82413 12365 54238 138070 28503 326008 90801 158637 490003 266879 11-HETE 430 605 338 44772 7385 3845 933 11351 5401 961 1970 867 534 344 1033 12005 701 205 179 1112 4695 376 793 694 14854 277 1429 165 2015 2027 233 32335 109 92 1963 11834 176 382 29891 26358 1086 994 440 211 83 1130 948 781 1474 1828 8670 2037 3918 520 546 1204 1748 10769 528 1897 684 952 6871 3292 154 1663 1107 3836 29762 6007 287 2091 22339 4133 2740 9146 14191 101 2183 1105 23072 1026 698 9624 349 251 8221 24769 20547 12,13-diHOME 172177 247345 282030 84274 60398 123905 354249 32088 77376 405508 167496 180753 124358 88200 446979 124647 32032 52971 51259 38389 192065 161085 424269 129627 120838 225298 73887 103842 1081290 49723 61443 42576 85701 74103 199172 115047 184996 65352 253873 57867 28590 130612 279192 567361 67677 159199 58651 278994 119859 258540 148619 169895 76505 427221 121641 159200 148765 779636 101100 108976 119781 66620 87829 96531 66979 243102 247684 379776 227715 186288 53864 291338 263296 183547 628405 44025 27124 598374 137350 336054 442717 129763 49636 47544 665450 255379 98580 124044 64237 35217 78403 12-HETE 278 652 1889 58763 15081 15259 2916 53576 11761 2085 5019 1418 780 87 1272 20377 1723 4807 393 254 125 1722 13599 1667 2551 1480 36326 929 3238 479 12512 4621 257 78070 2133 545 2936 33166 462 553 73520 59655 1188 3085 793 315 703 2498 1896 1656 3856 4630 26385 4804 9583 1258 827 2485 2409 21495 166 3578 1224 864 13216 5323 718 4310 1281 9247 60508 8362 464 5341 30584 7403 5026 17339 28983 654 4519 3786 43389 4117 2175 20503 2196 799 21082 58963 44700 13-HODE 61984 62191 82171 111045 60640 51670 142877 56846 77116 64555 142883 241460 138562 23388 182698 85249 22435 143144 61767 43497 27770 365714 84199 66968 229692 14296 42045 31023 2114307 9272 60251 12929 14629 63296 51107 10919 75677 54522 40283 6626 31835 82344 136087 30924 76305 44979 37858 181211 13730 22182 32532 26266 257864 74301 22806 36885 13529 21358 114219 29111 180639 40486 173469 133203 82616 37951 121567 52507 51648 21585 63702 41648 16540 89533 57121 9708 7874 99284 32761 68676 129454 36950 30211 15116 33845 181065 55345 313783 85973 31415 58489 14-pentadecenoic acid 6215 4842 2936 14423 17348 4484 9070 5072 3661 2559 41166 35073 7258 82174 55157 62482 4265 3843 3230 3518 2033 2596 2306 2903 1909 6419 4597 2325 9984 5290 16481 20642 10293 6528 6431 5698 9073 4571 12395 16900 9467 7423 4015 6507 5809 11521 8030 3135 5851 9977 3266 7158 6540 4038 5290 7592 3647 18232 26853 7978 15995 6022 5738 5692 5347 20639 7131 6308 10990 10791 8139 5379 7984 3204 6248 13435 5886 40134 6953 4636 9244 9451 20362 7217 2953 16334 3893 8555 6972 17291 76640 15-HETE 173 428 486 64512 11581 11105 6511 344132 9070 2636 5191 768 745 131 5775 19578 1038 340 1250 204 96 72 15140 2578 3070 1014 35548 740 8512 505 4357 4452 211 71345 116 1008 4434 48572 351 245 85538 81560 830 3208 620 80 856 3442 4221 1736 4988 8161 4677 4330 8602 773 935 2642 8625 19340 311 5057 1467 990 13803 5389 800 6009 1539 11066 97145 12168 614 11269 35267 6055 5885 36886 43137 354 2977 2800 51095 4252 5953 17181 9607 375 22700 48597 36033 15R-15-methyl PGA2 [iSTD] 176561 188205 183101 371743 183001 247575 162496 751073 486312 283510 170934 130842 188762 158619 156492 241367 219326 202769 196294 220210 570378 188854 292571 157344 167471 255475 279327 200036 195516 169786 193340 222773 159350 350600 160271 556701 272799 399603 192253 207246 381434 483864 155459 242870 164619 184930 321282 216582 515827 245108 224501 151617 503832 170053 390063 178860 152411 154053 294780 405570 236899 170353 218897 144583 310863 241114 195647 211216 340192 211499 274274 301549 202458 230902 481003 782923 335595 256132 358086 235500 128481 306447 295459 920038 269268 173214 197237 180424 323139 588641 396249 15R-15-methyl PGF2a [iSTD] 223623 239784 228669 515123 241558 313544 193183 917990 647185 375905 220125 187855 261372 214658 220064 343975 275339 283842 258771 298996 259748 236254 225743 212234 215313 355676 409372 292408 276610 246076 275943 331697 224651 506425 222737 838162 388247 604461 280872 267386 558293 712010 220574 366920 232873 280010 480764 325186 779848 347374 329268 220552 746478 250129 560234 259222 224100 210424 442924 613176 227630 228750 329807 223190 485292 357707 289480 315427 517453 313078 414306 437375 283876 338046 707411 1113756 197684 386632 507414 347309 186448 458243 433975 1417286 407370 258872 281378 264164 467656 857356 582348 15S-15-methyl PGD2 [iSTD] 80983 92117 89770 177303 91491 111003 75188 252 247492 139268 77782 67796 95062 67439 73183 111347 105476 77409 90816 100114 248907 85078 133953 63479 62284 123264 130292 91130 92967 79247 91497 103537 73788 163693 73544 221296 125341 192588 90985 93068 177044 222244 69295 113758 74879 89701 155459 104697 246734 110259 103582 68157 232575 79553 175044 81841 66803 73934 134812 194940 115217 54421 106552 69431 152208 116286 75656 102135 166156 99069 127854 145498 92651 111969 221747 350900 147496 122378 171496 114038 61324 147424 132991 447529 128122 82765 90184 79497 139692 265332 184887 15S-15-methyl PGE1 [iSTD] 48851 53988 52082 106007 53266 70692 41975 261 142290 84418 50541 39823 59788 47096 49079 74654 64625 59982 56382 66377 167570 53211 86663 46731 43145 72655 80380 55858 55571 50803 52830 63005 43481 97081 44128 157502 75928 114121 55692 57035 109242 142652 42395 67434 45283 53313 92147 62115 147698 68684 62867 42481 142484 49085 109730 50964 42102 46019 85806 123121 70292 43624 65433 43752 93203 71384 53507 61373 101390 60460 78701 88066 56227 68911 142776 227998 88818 74013 103311 67674 36642 89264 85268 284076 79944 51202 55850 49324 95776 175905 114310 15S-15-methyl PGE2 [iSTD] 161768 173639 171549 356833 168725 231545 136822 456949 481930 275541 159280 133198 185671 156498 163555 249165 199793 193436 183537 214924 467736 164377 271596 141432 145138 227391 255649 183473 180341 153297 172910 202151 143905 309383 142925 514407 242261 381447 181165 194732 356532 460048 135666 232094 152972 174265 308413 210964 503220 233680 214286 135458 462826 154856 356465 169157 141159 153466 301015 399088 236036 144970 214897 144270 310248 238681 180195 197896 335874 207937 272077 293777 192085 223640 468658 728295 299199 255386 337223 225505 121975 289678 272043 874832 260741 169076 181806 163747 293531 533120 368839 2-Furoylglycine 554 791 911 415 287 443 183 492 146 337 231 788 909 516 606 137 252 1260 1084 1835 72 477 68 488 650 781 147 688 245 758 205 225 947 345 220 693 203 161 1648 956 43 144 825 1017 162 141 1600 375 611 1203 607 410 878 423 318 833 967 251 256 1678 751 575 821 238 165 1005 426 198 304 85 1334 299 206 530 1185 226 174 432 158 198 94 252 867 70 1523 1233 229 375 214 2-Hydroxy palmitic acid 112512 222969 114230 144283 3957454 2516981 1294769 131241 230956 316583 2078653 736527 1470005 152968 60063 90047 939790 1856039 1162832 2783710 85460 63981 2129045 1893140 346124 299715 125028 67567 429271 46915 4037646 3632083 51825 52899 1884115 50779 47493 584006 3404779 494303 85549 54142 69925 71397 79338 4235036 2281512 28502 42520 97875 243299 2399016 2479708 675136 44104 642905 62210 1280880 181183 226416 2748787 2494113 53066 156940 271590 167361 31130 52018 138645 2116531 114885 62093 32361 64589 66497 70934 119775 50350 56369 292730 1787801 1764605 81839 58332 86512 98050 79518 2130257 143892 96529 75366 2-Hydroxyibuprofen 177716 115007 210401 330317 22731 10497 2919714 2-Hydroxymyristic acid 5253 8182 6058 6895 43288 31494 23549 17516 10077 7183 37683 32409 27776 4293 3808 4241 12837 27187 13888 24064 10405 4842 19206 107790 5587 3383 2098 2393 6571 2889 25757 22594 3844 3225 46763 3984 8373 5547 42967 9491 2814 3565 1810 3029 3255 54968 24274 1599 3602 3973 3792 30204 25440 9091 2927 14120 2815 27251 3521 4179 17996 38493 3283 3819 3131 4135 2271 2871 4622 15283 1751 1993 3226 2296 3077 5807 2843 2320 2460 6859 36886 25023 1982 5324 2941 2248 3245 32116 4576 4385 4803 2-Hydroxyoctanoic acid 81181 55212 73271 294026 68249 147334 23317 152620 124507 145668 43664 37360 60700 49704 68929 86991 44812 39672 46771 272291 76554 255090 50431 54301 137208 186239 152135 131340 93105 162105 119136 98931 266149 166434 265700 206020 246152 52234 107061 234774 136067 85847 171041 57513 87887 105867 143297 187021 92356 91118 46126 138363 99263 137913 73709 71247 50571 620278 263556 145824 450529 47879 83671 165585 20338 60740 183854 98041 173203 164880 149392 106130 96214 210641 412862 99428 114004 189089 78929 64063 76060 121215 441190 169959 124161 90550 88683 194813 284609 140582 2-Hydroxystearic Acid 760 274 1564 983 290 1341 351 3146 1816 1131 291 1664 1976 1138 1193 1245 2730 584 976 639 695 385 316 961 282 881 748 192 350 429 256 222 590 819 916 258 494 1168 935 1357 1516 1324 306 43 753 659 920 1716 629 222 753 657 624 908 687 974 753 330 3018 1074 737 333 1109 1540 884 532 628 574 1337 459 519 377 270 181 305 842 706 979 96 217 984 502 790 782 482 979 3-Hydroxydecanoic acid 51686 46075 85844 324572 101152 170604 79194 252188 1137938 133327 113820 111207 103665 70543 153653 199521 122804 72132 56162 230890 154581 203630 60362 67430 62177 146973 74459 770906 82595 102075 97778 56637 324027 174402 341356 296172 467862 53195 84178 323143 82295 72152 107160 137557 84333 69716 246646 173142 255260 80551 79896 84039 118821 185847 111544 56713 92905 329693 154956 52003 49212 127389 60177 150382 158246 71714 175806 190787 100688 257844 102868 48704 159458 225663 920260 117838 218384 194480 167735 109057 86263 228648 219775 178199 502297 63522 60868 541772 346985 178945 3-Ketodeoxycholic acid 902334 1058379 647484 1491 617831 608230 1773081 178796 41564 593932 1293742 751552 157977 6523 52261 632556 595305 414083 65234 100290 1945606 413240 616209 276271 127187 42504 414033 5060933 1700103 37487 768203 663836 4536 209629 84718 187690 809320 223618 862712 414224 399403 79986 765539 1388409 118189 77707 3797 23738 462322 135846 432519 110271 195523 382890 695110 2624732 152525 154 344191 219841 1982717 511872 4246 133859 1020389 151993 23177 93091 247309 17148 361753 589498 1484 149546 181546 3337 363253 2487361 1158182 59 246512 615926 636348 553785 81011 8957 3381 3-Methyladipic acid 27586 27765 36252 6503 26474 16195 26896 10104 6695 10849 31929 42918 32701 41700 9618 9532 482027 114893 61388 34520 19118 51249 17369 25155 49198 10565 5703 18733 20189 33623 56643 43707 35854 7623 39410 66987 16093 7367 54043 29818 9938 8543 25775 15938 52657 53087 25309 11983 15346 25465 27639 24764 16015 21983 19680 27827 24686 19756 76141 19448 47004 47424 22742 46240 11664 19386 27326 14254 15018 23824 9134 14546 70490 13253 10416 18556 19591 8602 15133 24782 25381 21203 41117 34526 17258 24852 35610 25266 7791 6646 5724 3S-Hydroxyhexanoic acid 509 434 522 249 623 459 316 40 1684 478 351 282 807 405 275 1623 64 193 259 19 259 368 1225 749 771 719 435 5612 2085 887 1479 412 158 1610 1683 765 1009 954 63 65 2368 393 224 220 214 113 219 1118 950 582 236 449 166 561 413 238 124 295 1217 382 45 399 335 231 23466 479 402 422 361 1677 2085 430 205 2676 383 976 1672 488 1014 571 343 327 432 340 1995 1103 353 89 583 685 434 4,7,10,13,16-Docosapentaenoic acid 1260035 3042088 5397487 10988325 3967851 1794989 582596 589753 1520982 1065660 1625138 383701 573031 589554 881209 5534924 284884 91103 295178 134831 12366 254082 1106924 1235047 798657 1818085 5236454 876728 466071 789009 1776199 992556 1401002 3157190 191029 363511 1406934 4813353 279462 7824475 5024792 3395537 682570 680416 2618230 659067 572417 2080718 293993 1442338 760177 1432502 487302 1171968 1397246 2380164 1444822 1428879 4886572 2675995 89460 1531154 628705 1153904 3553507 3237267 150889 679467 2195373 2780873 5333980 2588086 152783 1249819 4363481 641341 4005492 1302757 2856099 470073 4262821 307695 11898988 634329 402368 4237970 413308 238308 4132083 4841112 3930014 4-Hydroxystyrene 101398 202201 95778 33273 116603 72966 210621 6134 8952 28598 59828 1692 30736 140454 11650 21677 41005 4308 74253 7023 50258 119950 255079 166525 697880 33302 18896 290710 979547 251048 49228 131253 76083 60369 32532 72330 79956 25766 7691 20631 42939 11849 7960 25510 98560 14425 85862 31175 1993 33556 95966 112344 21328 67191 36049 102441 77267 62248 11645 797 195662 19607 169729 5568 16727 10133 66213 61268 2594 69506 64383 14537 10736 117558 33433 65 54364 57581 29321 351685 124806 21224 39110 828 38129 60395 147769 4162 2693 8136 44198 5,6 diHETE 46 432 592 6844 3049 641 386 3030 1623 392 1214 188 225 562 1493 386 86 190 815 58 105 105 1725 26 281 47 695 932 112 7661 453 297 3965 77 80 6009 6864 152 171 147 239 33 186 494 198 406 3556 507 1009 289 110 1190 893 4115 547 331 200 861 441 140 187 97 795 4762 687 630 207 3143 1204 352 1150 1450 132 655 504 6753 412 493 1456 116 163 1510 2274 4033 5-Dodecenoic acid 196 329 313 1561 1602 549 652 248 481 494 808 571 332 298 1629 1344 212 436 309 19 97 174 120 244 572 886 155 1464 451 449 280 202 1628 99 738 1222 1183 402 309 611 954 244 742 696 558 80 339 414 268 464 337 399 1061 649 947 373 362 518 289 121 300 544 501 253 255 793 570 287 1002 718 73 620 1004 1266 186 486 395 370 1203 810 1587 393 2331 104 499 2141 1034 981 5-HETE 519 1146 2237 217838 60255 14163 1100 65266 20061 6086 4816 705 536 609 1803 59351 2777 1618 498 349 103 26323 1351 1421 1159 31736 689 3448 680 7487 7674 728 92488 842 1067 7348 103550 582 5706 62043 79640 1406 11765 2882 896 819 3286 2690 1512 2582 4998 85786 3688 8943 3662 1773 8980 25084 47557 2736 6381 1406 1592 17258 10025 329 2340 4057 13484 69507 15635 435 4158 85748 11138 12055 125738 19336 624 6589 2902 92365 4508 1282 25782 693 486 37558 41370 52280 7-Ketodeoxycholic acid 1230245 86666 37143 1261771 14878 12240 270328 1224 1473367 5192801 11081 91734 4545276 787564 1349874 965411 160961 23637 98490 6905 1373645 53981 110650 6009 3217 5529396 1624266 1835585 192150 8447654 37284 23217 39145 278402 18007 31366 3572004 175281 28795 25589 806177 505139 6757074 645684 194296 74046 26914 1511685 47963 15989716 1421534 9660 39773 1787785 1155673 133446 29713 38073 2920575 54809 11995 6219 21755 29652 938194 6749757 29984 6693279 3974557 1095602 234182 414471 10886 248733 549197 329 7597 143796 554176 74123 161805 13552 6102100 773 664644 2873166 10636 13029 1139429 258123 1320349 9,10-DiHOME 186678 340602 252740 48307 33090 122336 336011 54917 99264 376097 154300 165939 127948 110019 170357 64564 30966 72396 62098 57848 149272 89749 240676 286214 189057 136616 75745 83821 529833 51858 36327 45199 45630 80011 154866 52522 207621 62804 162337 44980 25971 110491 258469 912541 61552 158144 42281 191322 49712 254530 96942 125980 62678 373041 100875 90800 108493 472467 64931 58902 105617 94727 97437 164307 49147 1071689 134340 259933 188733 256219 77779 149179 231063 95752 278451 23232 16524 280421 54001 206381 251585 154677 51296 23978 448316 239867 145508 119594 44765 22580 60411 9-cis-Retinoic acid 2458 7168 16394 25269 791 7929 3911 62027 174785 140221 536 1499 14903 4455 10480 3427 23218 5559 13239 74567 43811 2264 8923 2064 2489 6313 6600 6611 933 5751 1864 21874 4678 12934 9636 28453 4221 11364 15699 2895 12665 12796 950 6219 1501 6725 11545 47373 6828 20458 9979 3429 5352 2245 18046 1816 6376 5891 2006 22202 8962 6061 24042 258 10007 4172 30973 774 17388 2243 4611 4923 10539 191 29492 15337 13686 15560 18383 12201 5465 28985 3810 39077 23868 2349 12266 13760 12649 34753 2537 9-HETE 47 156 32501 7528 2907 761 10678 4165 1011 1761 124 764 8972 643 538 136 4395 341 174 7922 88 754 137 2219 978 133 20789 36 164 833 7146 18 177 18662 16833 208 650 394 87 144 627 553 410 902 947 7424 1121 2787 424 395 731 610 6259 50 862 427 281 3574 1529 46 724 469 2057 15205 2557 115 1135 8778 2161 1254 5030 7485 76 1333 781 15224 904 437 6183 205 159 4519 19493 12747 Acesulfame 6592 14167 147 1286392 11014 125593 10334 4690 4 132628 29 10818 81998 16152 1255 26985 6 17164 66423 27085 69029 233 2 3 5 11703 224005 2072 2595 7 3080 41 4104 36957 96830 5213 3 2011 156569 14 206840 456 422879 54960 4 3148 48 56 179 3 759 1695 73 99764 11 10167 1530447 115042 4 423640 50 18017 58 77 109 27 1651 2 12 44 389179 5615 25769 19455 25 Adrenic acid 693193 1040636 2818544 15624816 5501665 2878520 735561 1351930 1607552 1642484 1479132 387895 465576 1244258 1386920 7864515 564485 327812 620071 356284 436024 189788 2791915 3737920 2314241 755536 6557011 673431 276327 425080 1687735 1089095 444933 2994482 325582 376022 1170792 8592871 252510 7002303 7769098 5877444 253370 838750 2429082 348920 449613 3313581 627256 1843640 1156168 3699675 571659 1313820 1886277 2759682 2191716 1834383 3151805 5979863 227005 2703973 1249704 489924 3806228 1839309 237419 584930 1999100 4406324 8669872 4484825 249059 1323764 6480427 571285 5202824 2167981 4018532 546773 2309649 875821 12191058 1209830 717686 4232751 1046972 817741 4666312 4535771 5434864 Ala - Deoxycholic acid 6634 22301 3313 45146 23813 46140 905 516 112617 14674 11723 4482 765 651 7568 3708 1468 1252 317 11705 1057 8953 17298 30 8918 2201 446 63 569 983 7247 10 1087 190 24044 10631 35449 663 11 2114 448 265 590 20503 8756 2406 184211 305 309 1015 44857 27578 6 9675 7 689 1817 2216 3697 236 2112 1319 198 23193 10186 891 11888 10240 7942 115230 alpha-CEHC 117646 385408 770305 472865 47964 26589 1626265 37836 259212 527146 11761 37485 280284 40113 37548 85525 54121 64593 211724 192679 115907 368321 22803 419830 25269 164445 309277 41532 82111 446099 15652 18729 152757 47392 253657 29461 44749 112957 198917 54562 66282 20354 70857 80453 27928 alpha-Linolenic acid 3405094 2193278 712135 1998480 990107 701579 1250565 362191 540055 1074306 17011085 2609718 1105113 524112 900116 1254484 619945 1523704 1674751 573151 43426 41005091 7784499 3142013 19039031 2920677 1170915 579493 2912452 362558 1533700 364054 852215 642075 2890210 193478 11975960 1786277 1167038 216271 325889 723121 1856234 838188 3070489 1133094 815997 560141 269431 870637 1082621 1626844 958922 1199692 340403 1803393 452924 1273991 5105316 2309080 2272215 991113 1085830 10357100 1197900 2545877 5455121 10878440 2666994 1444526 885058 1690965 854018 9768707 1399719 197330 276473 1560172 1388971 7413362 2830795 2512642 1644158 528847 1562358 2934424 871855 2606015 28124330 1189591 2604025 alpha-Muricholic acid 4438795 326539 155823 40804 33075 10043 210204 7534 324510 957403 197369 1156011 3720610 1030334 709001 1710224 31436 13973 27480 7451 252264 249288 169614 128782 87432 7833553 1598337 475829 104352 4022470 46922 9465 194702 256822 10634 3591206 72286 533685 32282 665596 421859 2812273 89899 811596 325681 482353 296681 297622 1644660 1166770 165516 57612 499569 2340716 204180 174968 21374 2026951 36867 8037 10385 28119 546035 254362 2101147 48665 7080886 4224312 945475 388441 2285520 19431 260706 23069 419 613484 825107 257463 478587 25011 3630 221042 1390460 22734 20786 72510 159227 21848 alpha-N-Phenylacetylglutamine 533 166 111 16729 1348 3938 1182 3265 67 318730 534 346 169 2214 8184 5866 143 44 32 33411 3048 69 74 77476 8879 840 1752 138384 185 288567 15808 143429 806 29547 665 6081 1677 5320 2837 427 691 33524 23035 2056 92262 111295 43 263107 756 688 1300 342 130 82 665 1003 1530385 37520 17973 435 1460 2304 532992 324 66825 4077 344 4632 236 330 321 48575 68916 1272 1097 37153 35 2302 685 149574 988360 4334 39875 489 611 88549 687 23081 Apocholic acid/12-Ketodeoxycholic acid 221179 457795 259818 205147 393446 1139791 59586 11176 314336 1080619 977836 169732 180 526077 414356 496150 60332 68891 1158381 230042 697870 199686 8691 35428 194011 3023842 412581 36738 670816 151905 134788 28084 70624 576079 160039 52847 189313 428572 647 479496 1104746 201343 45178 2543 579453 68921 517839 45182 153704 285256 609833 2476158 1387 92 226686 210724 1735842 607231 6212 365910 1909 197 30993 142264 1598 236857 328168 222 96631 119974 204 218392 3867419 580734 72 172522 472921 687722 459501 189715 8405 238 Arachidic acid 448921 881745 460717 796548 1452466 2301383 391003 11297 1756644 1375581 667540 148523 808727 480345 903325 758778 1851026 1054339 977601 1177002 1190093 931686 1531488 492923 814871 1331965 827577 961211 1241952 552313 1055016 822001 273697 1369260 1706875 645196 540977 3330572 641489 299987 835383 1087903 1053435 1710266 1721049 1880703 1529527 1818984 1161655 445959 773240 591406 2642152 969129 879572 206385 637799 458426 2139812 10960124 788698 1156514 920462 1538220 938897 1363192 837036 2122878 4838243 986052 898476 553431 472533 2852931 634251 2937204 1343481 1824054 1413968 760117 307214 1148939 697045 519043 986840 575750 650825 337955 1374351 1508701 3858847 Arachidonic acid 557450 1353921 2287009 49735384 9681574 12258706 1876257 6909104 4311993 6259558 7009667 1718644 1538867 976457 6886425 28235292 2634112 771572 3001079 529185 92977 752876 10573375 3458419 4415327 2027670 22272047 1879426 1592086 2531260 4189973 5888105 1940626 15190636 705487 1717860 3722272 26158901 1289796 3351852 23997787 18451169 1296499 3798041 1004865 629580 2895183 8030053 2046072 2673849 4294614 5292269 1368261 4947233 3975535 4369921 5054309 3523059 5940687 16032625 440854 4657688 2533435 900468 14302901 2515094 850956 2031254 2401256 11983529 20388314 15008293 1330334 3681290 20670778 4816296 13703613 7572341 11207490 1578753 3333635 1416615 33398773 4459395 2863767 11251600 2131577 995234 18443774 23012565 16335504 Asn - Cholic acid 6591 291 896 341 106 561 2707 9397 931 1159 27383 14169 21170 7522 3700 591 4966 185 29200 183 3037 237 142 34778 29270 1218 172 12360 660 285 688 570 1309 10603 360 2621 959 134 885 30506 33268 2055 988 189 1322 3823 1612 16079 802 3450 11759 123 78 567 52198 451 922 920 59 17403 3828 7564 343 206691 32689 178 426 10814 1125 324 216 192 4042 1620 115 606 4216 4870 12790 430 7414 1447 10468 Asn - Deoxycholic acid 2911 3716 1875 1461 104 6168 260 396 3207 8186 21807 3476 1641 725 2449 3308 6390 844 8478 15455 8894 5531 7771 5344 6782 248 1589 6290 599 566 1446 1225 1691 918 91 2290 858 98 18126 3198 1315 3169 2885 743 1132 6340 985 1457 3373 3489 3129 13853 9611 866 2054 2141 1301 27246 34235 311 5398 1335 4469 2430 556 1823 624 2148 2017 1132 15124 2703 240 261 494 132 1400 3566 4618 586 1434 5677 2438 Asp - Cholic acid 27401 6528 1852 947 877 583 6841 2580 9230 9043 10882 59389 24917 22316 17912 1598 507 3028 172 30792 13292 3235 115 501 52544 21854 3604 217 51220 290 149 2102 120 375 3489 11527 106 1459 302 724 1924 51696 24369 254 477 24 4086 4335 10879 17376 201 689 3385 16604 1236 5494 4148 26500 1209 433 227 4161 47711 4014 11034 6066 124579 25997 1416 1555 21315 1129 1653 321 2328 84 3571 3200 6955 129 9 2343 3507 3086 29263 3843 1351 7237 138 33878 Asp - Deoxycholic acid 8263 3521 3254 304 4840 31204 15850 8541 10726 3693 56 340 785 2874 50 8946 26201 5743 7308 9000 418 327 1752 11356 119 1325 3022 11 263 738 1745 352 266 11964 23 1764 4932 81 4344 325 3766 942 751 2780 2619 3113 25014 15634 6 19 1693 1630 7813 31611 52 3 12407 4 78 1295 5 3157 1855 6 127 14 839 5549 2480 252 182 1064 2364 3964 6081 213 Azelaic acid 134663 187601 202845 33276 46401 92315 118515 5546 46567 77467 176248 179519 125842 177893 63291 54788 2519953 172434 166558 37943 104336 145944 98499 140875 209426 38980 26755 72612 124413 115586 256498 145569 135379 30510 435040 512146 73465 25245 475750 188619 29433 39025 102883 81739 194883 267298 162971 59511 85412 99676 80054 91472 38594 72592 111910 128525 109846 145309 371472 170868 155174 137347 83798 233362 63181 86466 123758 124006 213963 125138 44163 44576 269122 79905 54633 57549 96506 96899 67286 108938 254066 71806 143849 45841 79595 150044 136476 134198 25181 30050 57661 Capric acid 3891 4597 3827 10135 20170 10522 4556 17557 9282 6101 11043 28762 6993 3152 28743 6050 10170 16330 4756 5012 11874 577648 6574 4895 4227 1769 2500 1824 18984 8087 1869 1701 4119 20809 12513 4519 11785 4005 1600 1769 2943 3699 608 3926 10307 9122 2846 4034 4143 2369 145830 4373 5587 10542 2987 9855 2059 3454 5010 5131 1956 650 3642 379 3050 4100 19059 10727 12370 2985 3807 3278 2906 6511 5007 6903 2937 201200 3548 5939 8122 7068 3733 7356 3682 47054 1087 8005 32482 5398 10836 Caprylic acid 112 210 200 658 2495 653 277 112 443 305 389 5130 409 200 2841 346 342 2768 398 452 1002 144628 284 246 344 91 96 1481 47 1693 107 34 392 8067 58 160 329 48 107 141 133 129 235 903 534 93 341 114 56 71972 260 315 345 101 169 32 85 331 206 188 891 324 189 145 168 8740 117 415 43 105 89 636 323 183 251 84 46733 131 336 93 107 114 269 213 3433 181 419 1997 189 142 carboxyibuprofen 763 16053 1799 1440 36841 976 49534 722 1575 720 746 1169 1015 930 487 685 417097 2387 966 829 1688 642 704 4450 663 247 480 109 344 507 93 1777 545 377 389 529 397 341 1263 1110 269 590 271 263 359 222 777 243 891 175 239 195 259 35 213 276 146 558 1772 156 878330 212 100 125 205 128 187 234 143 175 301 386 677 72 448 406 1130 202 135 230 519 118 453 2073 299 204 385 494 559 706 221 Carnosol 6087 667 91735 3670 32132 1108290 546 1645 34457 107779 4114 418266 347234 4394 34616 229000 253413 540991 814 47941 8168 532061 65833 253655 342 325609 7659 1113 743 2758 62766 1209 310997 22015 18294 240 42354 15270 1163 74409 265537 763626 101362 29181 98305 164665 55813 212 159931 76741 4188 293610 299 362386 122753 1462 15206 968506 89 18 821 11692 14174 57 493575 9486 28359 193 175908 1085 1911 147 86 Chenodeoxycholic acid 9452529 4741712 5173575 12228126 1995631 3116935 17439836 5297148 10367375 54110032 2756626 8081712 70940562 18971055 93845878 72758335 4366271 7252233 6482821 550153 84109209 4379240 71225314 932561 3707474 209243591 133114424 8222783 2015822 31812158 7555218 735047 2226450 6871382 5186712 170726 189436266 40744240 5255383 321277 24228754 1082183 84083274 51234522 4920639 962314 693846 22848098 59706194 40643502 68304244 5239721 3514185 77389821 46299227 12225413 1392448 6272042 56195656 36994753 918590 8367565 824084 1309348 6071946 80755944 6691606 112407723 95906234 32966091 2468107 118598364 661940 53260233 94423660 288263 230439 25123227 47667764 31508980 4108277 1112412 4443993 3278047 71325391 73244561 4359055 1707314 398178980 3741291 136393684 Cholic acid 1697712 330141 252637 4269970 186844 171325 1675291 2068 5054708 17583116 237516 885595 8535573 3293371 13858569 15431273 255110 253040 579597 69069 43784141 191944 5504693 107804 175838 25633394 16944987 3024481 214133 7589170 697398 236089 235545 2776812 168290 786084 16314132 1503631 574315 226016 5193571 809818 15533829 17228493 611581 413084 205894 3539962 7626142 17913830 9762850 192424 161392 9881419 11802730 2096401 393719 412141 12188921 5485054 259106 165006 420922 412470 2675033 13178740 549726 20915625 19713574 4854833 401589 17128670 240217 2336772 12440794 247740 146949 4247979 11700443 673483 525430 355977 6584129 1532543 5997235 9172809 357757 288913 40892087 2001397 13591439 Cinnamoylglycine 203622 4806 11761 39269 94051 40402 10567 19618 32347 59342 1847 2582 2387 51414 14543 24346 3334 4376 1557 39249 2527 17214 1957 1383 105973 25374 34188 6253 5319 22879 7120 1621 43748 10731 54237 6483 7857 2913 1107 33555 3000 2277 198761 3263 6762 1845 45232 1428 65011 550 27222 17446 54363 215 1265 2873 23095 3307 3445 672 17628 1580 1025 25375 26840 31555 13368 2546 5403 55843 958 4810 1318 14530 941 29863 9000 27211 1267 17583 9905 29785 7726 44249 104 1013 1725 1877 3140 15720 cis-Erucic acid 117304 157467 79340 804582 1293602 572684 712639 974427 276285 226735 139663 194297 150266 463392 534174 476155 1939026 310189 319530 134487 146329 341779 1077754 395215 271665 605815 197078 122303 166853 907584 310774 106794 400063 679926 142484 157652 1443151 167888 595235 830993 953470 185912 252101 317671 302246 729603 753674 333704 68877 587083 357629 1044482 371199 313592 1109012 122046 1199374 1010245 4257341 233565 628849 705063 160175 276244 244986 222075 146104 402702 252743 767247 384538 263541 208154 408215 612731 1250434 242502 499450 251131 142179 362742 343641 135987 98639 126550 324106 168848 361582 940390 1928574 Citrulline - Deoxycholic acid 1082 3049 2426 4155 10220 12900 932 1009 335 714 523 5598 1683 1816 3682 2416 72 2067 5705 799 36 543 44 206 2962 31 425 2983 479 595 496 218 1058 2374 1074 1643 2937 177 667 13857 2251 43 1618 645 921 3025 73 176 547 1315 1573 1406 113 2721 2429 2274 40806 Dehydroepiandrosterone sulfate 223711 37810 189556 716576 32412 52745 18010 292061 483894 155480 56901 377077 345744 63149 166309 17983 4607 1667 32253 174918 491 614 27610 124012 149 151 304774 132642 230341 44919 610 45790 30672 60385 61832 115205 63718 321808 308545 67613 7651 27463 3420 4675 7335 60449 591 1216 197205 24965 1129 135150 3037 8905 2881 9141 107004 297690 3709 174922 4818 2711429 123205 357826 100068 642367 42680 429 15915 416963 27728 1248 270523 10695 78084 Dehydrolithocholic acid 116 93 85 6886 1157 593 130 738 314 128 138783 24569 7125 5980 473 288 1533 248 16970 514 5253 6207 1310 6 17375 26 684 802 1888 671 192 27 1305 945 749 2377 1443 3 75 1680 319 1135 1335 238 687 439 5253 5 3600 3040 4154 1745 803 5330 913 648 59 109 166 5375 321 18 15 2096 17 293 670 4143 1728 33 46 53 551 2370 2126 12 143 59 Deoxycholic acid 22410158 20342127 15763940 523412 12022409 16393547 29649602 110241 3838649 4920221 23601167 22279418 27321866 5951540 3272006 2512791 5600748 8998652 13103190 933939 12301893 14518857 25304258 13722121 13160462 2670708 12621620 8474978 21969061 16430222 1416914 11460596 5997638 10533 2879156 7564 5410445 3207663 15313402 4537409 4280553 9844658 22741360 30860 11933040 24142050 3549110 9832793 58959 36936 15814951 8853367 6394158 16609270 14932139 17520781 16186078 33081092 42955 123888 10756638 14858275 27365825 25205260 37060 167221 17219326 77760 28986 4331887 5480947 1256883 11890677 16625271 46714 29516 2069690 11322944 136224 20765716 16422833 13721466 14447 10653 8459596 17752801 16800278 14715337 20989127 542773 59375 Docosahexaenoic acid 51168 340068 944093 13019587 1696101 1875864 317377 469 379811 428642 1487725 898475 928002 704778 748758 7462571 504819 123920 359425 116033 15188 130477 1032375 657126 433774 345898 4253259 336751 323448 399046 2998625 1286432 259436 1829179 123185 240236 437640 5952615 301182 1748228 4367310 3511206 605441 388516 91300 67903 2089687 875140 283930 247695 605994 752843 178637 821616 636532 1563957 542092 595297 3034132 2248712 150552 1291475 220184 217942 2239493 577188 227098 96164 266776 1753283 3729346 3619664 184206 840112 3714295 1384776 2761292 903190 1538972 385100 435973 158578 9656476 497631 538321 1956529 256447 117573 6611446 4862346 4124084 Dodecanedioic acid 8295 9516 12076 11536 15893 16169 15528 8076 12255 8889 22231 11262 11497 12443 7112 7597 224816 10102 6966 6419 6837 47754 11374 11794 18439 9672 11555 7803 21222 9989 15907 19830 9627 10034 12562 20727 16900 16359 16762 7390 20601 16403 10836 11033 15515 27902 14757 12160 23001 10570 13330 12193 14922 8044 20594 14711 13761 19002 8410 16277 7546 7214 11012 9882 10785 10760 8666 9745 13604 8124 9886 9049 17903 10820 16391 35351 3669 9939 9469 10792 17539 14531 13638 37858 11657 13221 13156 16343 13349 23007 13130 Eicosadienoic acid 364370 725148 989242 4626646 2840566 1121412 995253 673 1463393 983596 813838 479988 348036 890046 690220 4305257 421325 526195 324961 235068 18504 629737 1391637 1943880 1564860 719784 3013216 357420 224017 196674 1097635 718899 248196 1460987 480731 181937 575193 2527493 216163 3941695 2254688 3815452 184077 592100 1223358 334098 294746 1158157 354027 1224841 579690 1944783 521677 565565 969658 1320552 629782 1276526 1920780 1773930 242629 1748509 1536092 353946 1584643 1365322 399326 509181 1067178 2711603 4691195 2657879 271178 565708 2899258 215151 5004365 931955 1026875 581062 662393 895358 4408219 913455 417995 2117896 490759 529184 2530158 1369287 3295359 Eicosanedioic acid 2586 1823 1852 2313 1685 3833 4959 1924 2201 1964 1126 1727 1370 4148 3228 27984 6770 3458 5219 980 2091 3056 6494 7119 2172 2129 2457 2021 1595 2802 3524 2260 2360 3268 3161 1824 3152 5414 2176 2003 4347 2015 2011 2312 2576 3142 1846 3836 3733 1857 1909 3840 1874 2417 1561 1952 3350 2594 3238 5141 10024 3597 2916 2405 1912 2366 1945 2642 2225 2019 2379 6180 1799 3141 3963 5271 1955 3060 1928 4599 2365 2126 6220 1570 1935 7041 4161 2013 3039 2342 Eicosapentaenoic acid 22049 76086 70556 1372147 173563 340370 112657 194113 240091 204036 354127 141692 129259 28338 187463 835027 42168 37443 93131 29128 6696 46758 153310 87849 92515 108669 697726 92490 132763 154019 1048458 266364 88149 636933 44801 55297 156128 813311 56101 40140 439211 450639 243370 241946 52321 61807 565107 254950 45482 127334 333059 141725 43509 374179 65409 123589 239583 138229 175632 378075 66189 339175 170594 109831 745111 172119 83696 128179 54381 269635 314789 494407 56615 131310 802714 196118 825012 216131 518651 79391 123504 45481 2261006 208196 89128 531115 67288 37297 1238109 1468778 1269901 Eicosatrienoic acid 5467103 8413879 9534915 19167622 6852032 2938255 1361260 1804908 9394185 4865059 3571146 1033262 1275734 1517128 2685836 12205017 820206 458752 1046415 351417 67183 1184747 3287705 4396757 2836424 5893074 10083845 2824451 1075440 2056162 2151621 1568287 4234919 5391754 631122 720575 5483952 8089058 766692 11430140 6955749 8749590 1386151 2943299 8143824 2776479 806863 5111520 619013 5950715 1751748 2952004 1792343 2653006 2618263 6008603 5184700 3009158 11902177 5359652 229316 4088053 2059379 3599997 8498614 6648302 509647 3256432 8357587 5173739 8634128 7819075 498654 2476489 10696612 1304249 5625405 2497457 5073018 1271293 7321316 1077065 19424999 2481354 1046865 10065633 1004386 676271 8559832 16567321 6319497 Eicosenoic acid 513781 771730 476777 1893006 1732452 865658 659820 252477 774969 472530 1170205 800753 639201 876084 538183 1635236 908917 1898148 569331 433897 189652 1388850 649120 1173224 1173327 893540 917754 579812 795027 240261 1598864 606350 319462 746330 1080983 227336 666025 1155991 242239 1314469 1048530 1524447 552778 630267 1141671 680239 363266 2708982 331062 506637 389686 1190210 778396 753962 548560 1094194 406459 823999 2055204 2260532 629348 1375574 1708199 1710632 778565 1108938 602922 1829165 1663504 896510 1748697 954455 432083 1565588 1237024 210084 2640321 783686 594009 827278 706399 1303872 1508273 236717 417595 1397371 1086230 1162568 2617204 1078151 3607305 Gln - Cholic acid 15792 771 738 1299 313 550 896 7015 10822 1610 2011 29798 35926 26852 24627 4407 633 2639 2581 61008 879 5700 152 1045 42925 48852 349 315 34829 2422 746 2281 1635 2444 270 10597 3063 2146 474 779 23448 24342 3894 1446 715 3472 2861 11175 6056 1979 422 7526 11440 456 4657 1327 29461 4160 2384 2642 447 31377 6459 9349 405 136277 38916 918 580 24029 2197 3139 299 4188 3493 195 3039 190 1138 4771 17078 848 677 17432 127 156464 Glu - Chenodeoxycholic acid 17721 890 9289 2255 103 176 8976 8215 2488 5121 4879 278249 38512 23981 17090 4340 1117 7406 1218 87445 27567 12790 153 1050 72963 18501 1519 2975 161164 2006 512 21153 810 4040 8811 24129 6155 4118 3443 4624 2581 93510 113845 5860 4217 458 2477 17718 7752 19717 2214 3928 4449 29468 865 496 2165 18068 2962 4575 1806 668 16088 6007 20851 1738 212776 95881 3261 5529 13212 2434 6044 4839 798 339 3446 5983 34764 1998 675 214 10334 14607 2824 2644 11970 109 147497 Glu - Cholic acid 43379 557 9190 4603 119 68 9182 38212 26564 4233 5290 444431 129614 79744 63854 4054 1018 36303 4193 80004 93614 22611 20629 8165 380301 94700 22335 3358 284795 2599 228 11795 8067 2309 16180 50329 5656 5750 2819 2663 7595 241637 256481 5961 2142 720 9887 16894 142517 64895 1431 6979 22351 56488 764 9615 2020 82073 6831 3253 1624 206 129977 21665 80455 4337 1045739 288153 4935 6069 53098 2265 8905 5549 21210 650 15940 19354 24988 1337 67 8206 773 20064 56179 3818 4597 21571 499530 Glu - Deoxycholic acid 47745 10444 19950 5169 11999 108087 3804 111 128160 41157 147333 27758 969 670 13082 5037 46915 3165 72183 309256 46431 47495 59341 3531 10525 4457 33226 125118 4373 8110 44236 1099 5938 42 1963 2113 40004 9356 765 3370 103332 2911 23024 33473 4440 11744 12 4856 21876 9846 19574 12264 15911 7958 32844 115481 317 534 21739 15888 30942 266654 1235 854 38445 953 428 5326 7384 626 18959 10057 128 1149 6617 34318 26114 10020 196 8283 14085 25778 35921 1771 Glycochenodeoxycholic acid 95761 150868 110241 205772 270306 111771 75486 4137 233905 143446 91299 145209 213330 63811 183395 105656 86794 97792 143800 84280 308545 124681 130990 72059 73943 206383 247201 201854 100430 125922 344562 70682 139933 131854 143257 91156449 121095 450731 235571 11366 75028 31232 685086 178274 97637 54702 44497 167507 8386 97579 174050 96032 96130 69366 132842 677462 19438 352502 94197 27668550 21098 64904 24203 16575 36032 682679 103696 563927 146715 154374 33782 124645 44615 176121 596359 86841110 10984 59022 109204 177400 113780 26679 25731 86364648 1170376 185042 28508 50201 34856513 12660 69961 Glycocholic acid 42166 122344 45292 176484 62038 12258 24226 86672 79419 114911 14583 146453 95749 19303 107682 62496 16483 25302 122831 22977 134904 42211 12195 7800 28841 83552 83455 15718 21056 77702 165414 38833 55601 95229 28695 139426073 54006 32691 155362 12935 50313 9515 167468 370138 9202 22751 44094 13245 14486 144867 29101 18076 51647 15678 17108 449754 11582 58824 97902 10495364 7648 44823 20146 14671 41544 20085 50460 545689 268431 18793 12761 16828 30785 42734 446588 74767898 3910 26993 96117 5985 17090 104153 162821 101699063 330898 15487 10198 17889 44672568 16963 161972 Glycodeoxycholic acid 58802 180651 46223 3029 249544 58978 134844 478 4936 5053 76117 222945 245476 1293 238 724 11809 8544 10988 2536 52767 138799 23753 11273 10971 168 12405 13876 28320 106907 1188 49292 48053 13 8767 109977 3972 34020 108641 876 3745 8814 106602 45056 187422 40342 2117 77 5477 13861 12675 10761 7886 183734 11453 591456 17 164753 14290 9789 209603 107802 18 22 49785 103 13 1758 5011 95 27919 22317 321 25428831 8303 11369 21 9623 72414 14905 121048 115586 8485 18549 35754 10857621 930 Glycolithocholic acid 3133 72448 13522 53063 20698 32547 12 98 47576 68821 45241 97 580 495 20138 13133 1415 866 7350 632 2649 1442 622 1600 377 3352 16024 349 13793 23330 236 14751 629 8589 13361 516 244 142 12092 24619 64788 2246 175 2046 2654 29 915 22519 1562 307019 322 1422 5569 91803 12475 466 28891 1189 671 2524 965 12198 2696 7854 87 187 250 59274 9189 424 58751 1307 15288 20095 27242 10 164 Glycoursodeoxycholic acid 7229 14953 10963 906 17212 3796 7817 216 8301 8239 19393 38176 4551 30242 569 109 976 5534 427 7372 23860 87 535 416 4129 11006 11502 6960 968 2533 5671 1717 10016 11280 24555 12286 47555 1671 2949 49358 628 38212 8429 7614 1085 6251 1823 11477 489 1738 60002 644 13669 1628 133742 768 461 5179 4914 7218 15431 19537 68814 4615 1542 3373 1827 3703 30680 1613685 986 2197 7200 8230 624 89410 56486 4560 198 587 2527910 4969 489 Heptylic acid 9 18 6659 732 74 45 106 35 9 10 104 357 285 48 22 12 12 7 8522 8 16 10956 14 274 941 53 22 66 15 12 15 97 200 1528 37 24 25 7 43 15 27 45 6660 27 23 15 104 37 1116 32 89 61 30 25 57 30 100 16 66 74 54 Hexadecanedioic acid 27165 43195 31113 33852 29929 51482 26056 20855 55686 35312 30430 19832 27076 17619 18426 25364 34837 36656 21501 23877 46761 19408 34114 24696 48996 14127 16078 21007 32894 30203 32121 35347 25757 28162 26237 20976 37740 30164 32228 19293 22352 30491 10530 17727 18648 44206 23904 13079 23196 18663 24924 21652 27678 24218 18504 17017 26970 56608 16693 29138 33800 13396 26697 17693 16681 19732 29285 29823 20991 20899 23967 16867 96746 23824 19307 42200 17582 21632 28475 21058 95144 24256 36659 40566 15728 18642 29183 27873 21805 27904 17966 Hexose 645871 790289 709962 432131 186715 299723 408536 247956 487635 914583 808021 226394 414303 439929 505887 534908 127740 101865 406202 121251 4701713 965353 616548 1271827 444051 768161 569760 949120 644018 1092896 304551 389249 459569 1460729 466284 2915096 1668435 542593 893554 257477 256989 420232 617079 618984 430940 1188327 169621 458588 617507 1259994 643688 1852073 486559 1903761 365808 111952 369986 719806 489500 1487256 319825 266740 314137 595921 790060 875538 619404 800628 2560273 663019 356508 1823753 918005 407926 1875387 143829 126153 1022485 3237900 1177187 1201246 784318 927469 767474 1558635 666829 1081643 968341 1439631 55254 1505067 His - Deoxycholic acid 5217 1740 1986 434 4309 38758 140 7357 10049 10535 912 2441 322 3746 473 22538 1922 29486 17050 9706 4383 9999 8147 605 2073 4031 905 436 2873 4252 2744 5424 7097 4414 610 883 218 8829 3151 2221 6306 24706 2045 41991 11485 206 189 5782 5065 15413 35166 8401 74 600 495 65 2056 3569 388 498 1821 90 5079 2539 961 159 186 11420 3378 3224 245 Hydrocinnamic acid 19376 5820 4020 86071 17564 82876 10029 185 2312 931 89278 29339 117098 13314 31431 81397 46929 18476 11227 19535 480 1579 4933 40580 23020 823 9217 13078 22702 4453 337704 1889 769 670 297432 394 24659 8088 31936 367715 25768 92611 9966 24519 904 28643 2583 11233 11593 229 5853 216992 1363 8587 25863 10414 13060 225639 431716 488 5487 1063305 7415 3811 28199 19667 192931 5604 3054 29025 1455097 44447 70208 76049 445 151 227681 32034 1846 6983 59502 155551 50766 365 5566 122982 9432 53781 980 186923 958 Hyocholic acid 67192 493421 304083 119 1453885 478602 516705 939 24954 2538 721453 1160477 243925 18449 562 502 2191071 2020108 251719 149406 611 315157 39111 295058 182058 2278 7785 68812 3627192 310577 221652 715780 789981 1324 1967625 2790 1295 184105 412708 490884 102633 74837 39067 546 789761 1424648 318320 19394 796 2565 141144 208977 577602 52028 68406 482424 154146 3021460 5057 1023 295298 319273 912129 116155 2713 2134 638477 1608 506 11652 48880 693 365166 309746 602 1317 194016 18753 364 194910 2889218 953879 1237 2140 71581 276537 457226 366938 6314 2418 496 Hyodeoxycholic acid 323099 538671 696480 19859 391346 487341 1523388 311 23340 819656 661667 568549 1761610 380600 746731 144459 336815 337262 622457 138774 3332930 380254 248067 225999 250410 308168 719542 648213 251836 89188 135797 177079 72877 211916 109703 78298 315975 461410 52300 248902 75601 2829398 8144 288891 286859 17846 683735 17637 40094 683943 135157 191994 238239 587878 313233 69240 2350973 114901 1502 205164 359135 475650 171481 143800 3615474 859069 1809116 28168 812113 176959 578451 414299 580797 72477 29686 196369 315537 971227 335144 160002 2269 279982 956407 299676 260872 1498704 38072 19248 Indoleacetic acid 46051 719 13038 17423 2188 6841 18629 140 1240 5009 20021 10012 1643 784 858 1879 1539 8601 8979 959 3858 2435 338 3723 4232 536 1578 13813 2896 2478 3605 1341 785 5532 18680 1223 1011 1385 1480 2537 88040 2076 2012 686 19208 1896 2541 931 1191 7777 2107 5160 16497 3732 641 13874 2173 2536 5076 704 4454 1229 50256 701 37466 27683 2663 2753 1208 729 739 764 2789 2241 1073 1743 7171 3044 6567 750 1620 6010 778 4996 751 4616 1867 1530 744 1029 1461 Isoallolithocholic acid 4869 16109 5101 166666 107238 83964 77513 28730 7583 2901 194 1122199 702369 332932 274601 5349 2580 38625 25672 1955 5877 17357 214644 43701 45599 95530 94481 10 170282 31 205 19092 102715 153019 4040 13315 26803 144874 198475 16051 13431 444 25962 127634 27277 22932 23908 128509 85744 550913 637 42 87829 362999 211728 116564 365 654 210299 157 35 6792 15424 212 144213 73245 19 36805 12625 18 134538 285166 79591 3809 61782 133906 147836 2011 45 Isodeoxycholic acid 14771384 10802139 4494558 10267 2349385 4634124 13906353 25390 504902 457992 8772580 8990494 7745684 696245 93628 279985 1191788 2544467 4409747 399791 2005949 3395726 5287144 4386617 4600887 909958 1606629 1526510 6654686 14386281 236275 1000085 3628666 28609 373972 105 1168494 516924 3304050 674440 488790 1082278 8305750 15392 2685715 4321080 494292 1587248 95553 88088 4709226 1921718 1263590 3337296 1960272 4749639 6050394 18570871 122061 5237 2362401 4070793 6174317 9153810 19784 339559 9284679 499873 338683 1056333 817972 452563 2931103 4740322 12754 1073 399658 2035400 170970 6672925 6290343 1474444 855 193 720251 3330440 5449580 5627585 531776 75595 15969 Isolithocholic acid 807576 1864762 1539623 484 847450 1118449 1912602 3094 47372 18505 2578923 1282663 370986 61103 642 414 1525617 2220966 632782 521534 2314 1219897 338279 1338134 1295262 16777 40128 7242 137991 16228 809293 1308196 162830 2396549 457 41890 732922 308807 1538 3784 41342 71224 272793 65257 30548 228234 7950 11752 924 25702 11943 2532342 1100 451293 2282251 844092 42961 19273 1404536 468 1718 18233 12412 1871936 9865 1107 275518 1627 122981 421217 259473 9527 998163 897599 604 Juniperic acid 3506567 3359696 2883944 4388805 2246056 3196088 2572627 10466484 6036689 5367996 2649870 2542385 3391257 2266069 2714901 2860796 2521494 3944690 2862455 3292044 6094103 2469946 3793321 3907797 4100982 3478836 2251592 3305419 3106569 2212908 2818415 1989145 1881826 3128177 2601755 2675174 3067359 2733986 3554875 2144282 1978479 2627915 3157176 3436730 1961076 2075747 2939079 2029171 2291787 6221339 4570339 2181598 3794206 2791843 2472330 2776118 3744684 4617307 5682144 4740433 5646910 2951992 3644530 4988035 2308233 4419789 5054652 6367166 4546161 2014481 1810308 2491824 6591485 4189580 3016292 9883723 2699029 2329197 2811737 3049828 6190884 2386367 1979193 5106246 2646234 2721713 4356484 3367849 2525327 2656757 3010613 Lauric acid 42528 32390 26470 61578 296373 148186 49054 74349 41103 35258 156714 644620 49395 15917 168865 36416 111596 171543 38022 28103 48131 22214949 42884 45195 36858 4934 10452 6649 86595 135118 6794 7768 64740 146149 483738 12450 101557 10264 15728 5258 7099 12610 7247 17044 52963 46410 10602 15964 9758 6374 3254337 21421 39788 120711 7260 225161 82292 13342 38472 149434 8539 8430 22045 9881 10746 25651 62869 131866 838522 318670 11459 10623 20234 31598 15038 14496 6958 3836930 15928 76385 288913 45510 15541 14342 13505 153722 14830 168834 124415 17152 115799 Levulinic acid 85559 35425 41016 128386 487946 396336 86789 93172 80727 12534 38651 15243 18590 15450 7406 59383 477546 56874 11860 28087 43765 25264 42015 6910 7069 17091 37520 34350 58570 48822 41123 260450 82539 404578 59309 11655 33980 62555 72311 51531 203155 82525 24139 15844 140919 135913 35485 7599 12127 33788 7319 54122 6882 5749 108602 32476 19774 264648 95389 35836 9839 9471 77217 47953 59384 33318 48733 44370 79851 12664 145583 8401 32999 41305 31397 78128 137627 18415 63886 7663 129503 96656 153198 45529 51938 15005 28152 15900 52567 19218 116571 Linoleic acid 23443487 17707596 10903437 46466780 19850177 19070521 14940172 13654888 14799698 22848985 38258773 43186107 32271154 6956843 25382749 26382061 9189801 38542658 13666446 10383530 1404609 132077749 19066869 19161794 55820064 13022997 27658156 12126996 99496766 6023838 14530132 6140006 10193076 20747373 32452279 4619281 47344570 38831617 6425634 3283970 17412112 28374266 28051492 11256326 19665622 31420828 20966268 54746788 6103096 14093962 13203766 16171681 24925044 17805491 8336858 15097547 9237859 7557993 35998605 28679334 25561878 13473133 16865892 54295877 24523715 11833943 25490319 27981248 28101626 15960339 21246753 19974792 8821138 39022448 32837784 6416275 7968157 29120824 15537158 31942348 53398297 25549292 35575615 11574630 10871823 31852600 25745724 48606963 76838978 29486507 29925604 Lithocholic acid 2540817 6039827 5389489 4598 4868501 7053790 7796514 30345 426993 175217 8764050 6674275 5914529 687928 3018 4810 5081957 7936406 6730339 1590674 30231 4203943 4117566 5512524 4531940 221970 1349224 1080679 6828656 2480565 2426273 5712874 4006168 4139 6325159 10938 25651 1652194 4484574 5079397 600230 1264381 4314705 3314 4212538 6860177 2137616 1177478 3063 8033 3325267 4543091 5499005 2933966 2741635 6113996 4623920 11461390 32224 8358 4583931 8519172 7489540 5093831 16847 25039 6054312 8216 4736 631770 1377246 30689 5489676 5248229 5910 4769 3487894 1568395 2923 6373795 8359486 4198263 4358 8807 2295983 3909929 6696244 6392772 292336 43809 4345 L-Urobilin 452 13103 5958 68 4049537 2102619 3841776 1192 144 5372713 12102390 8788417 914722 428 805 13511921 2125352 1039752 337026 721 715 93184 80948 167677 106 490 290 26052 2706 12000360 3648604 566 6091654 2378 237616 340464 93245 1543 227509 12780 1097 183393 1011699 2714 485672 4143173 4931 28071 175 1256682 219 851839 124 23997 1476767 1957687 5538 250 4245 5387196 125 63 99766 74136 7352 5713972 1289566 436 252892 368891 2940970 90298 1845598 189 40977 576 117669 654342 637 538 Lys - Chenodeoxycholic acid 4531 14732 4535 7688 14268 57970 185 15139 9159 18770 3804 910 2342 7897 2631 35311 23256 16 9479 3296 14932 27156 1238 756 724 80 4899 77 12889 5562 59104 1453 4088 4019 3960 3961 885 2594 4923 32816 1360 3609 47326 11781 51 12043 2980 699 602 3884 481 495 3617 35781 9037 6878 9445 4785 16321 Margaric acid 2106349 1460855 837711 1966177 4774929 3288819 2157889 614339 1406167 1470031 2557159 677405 1161986 1074493 2430177 2029189 4527944 1997001 2846943 1395632 411818 1260057 1164974 1557760 1394268 1129190 1488458 1459855 3618514 1977203 2352803 3044568 2193084 5927776 1996733 598163 1515223 1295147 2078401 2555095 1208384 2162073 1849512 7126503 3834134 5426074 3493811 2433706 769680 3373008 2497965 1939095 5368935 3694103 928101 1535563 3020146 1985218 8430839 18459638 1866828 3457602 1916977 2364167 1775938 4899219 1952535 5596229 9832373 2088334 2104252 3149822 2621282 3707840 1600042 784345 2432056 3271335 1434670 1891383 2053205 5150586 4859867 818202 2168524 5093296 3074020 4181130 8136714 2491473 8537155 Maslinic acid 16347 12777 16339 9757 27875 84659 1663 13288 18656 28514 15048 15319 270 44145 23771 7722 15553 50920 97934 202701 9174 36122 703 47914 324788 31690 225935 6506 54149 452 110686 2727 1263 203021 1756 1427 124681 1534 44023 34242 5190 36987 60439 6431 94943 25384 14169 3599 13244 147719 90426 4295 63045 7738 11493 7474096 3349 6571 61631 6598206 15681 216 1537 64794 2534949 3412 4802 15682 49 11330 836642 12198 464 22674 23832 83615 37822 72 138 220 Met - Chenodeoxycholic acid 9239 16372 3423 3541 10450 107380 438 996 40358 10622 8455 5086 452 578 3388 1983 6426 1776 6464 7825 8092 7056 6470 2179 4805 23811 833 2964 1055 523 3002 293 1199 628 5289 1111 339 703 21620 768 9877 12207 609 7032 799 587 7918 3718 1335 7634 24225 5715 11519 19865 837 687 2627 5132 43087 19585 583 2495 17196 485 229 7247 2982 464 2339 5056 167 441 3589 2911 138 10823 6210 5784 323 307 1520 15784 11034 6340 138 Met - Cholic acid 9608 82 150 100 6 1773 12263 339 262 2355 5808 18807 36965 718 187 944 101 416 99 248 32811 19668 1294 537 10074 1101 558 1568 2883 737 1435 12626 819 2220 1529 866 524 19988 15092 2897 1906 551 2299 1835 34425 7978 2251 906 5275 25089 2363 1830 593 14340 2336 5242 1100 898 4424 5095 13444 1718 40759 19213 6077 1402 22219 1869 1463 2962 1119 747 1887 2352 1225 1563 277 8313 870 2119 11530 640 312 18905 333 233816 Methyl dodecanoate 5230 7498 6727 9103 9982 10363 8646 15976 7350 5682 14716 10125 9461 5561 5029 7615 20201 12784 8658 12821 8649 7618 7310 7170 6467 896 4999 7142 32608 13283 24140 37328 28352 2090 14382 1967 17618 6216 19465 6798 11705 8814 9340 1711 9259 16451 10184 3287 2973 8931 4666 9696 6191 4005 4644 18538 12909 33456 6389 1618 29941 19562 10539 9316 3605 3885 12243 1256 1865 3968 7361 3409 24290 4939 1558 2979 7989 7859 6819 8394 15597 7533 5805 3192 2034 11019 6659 9345 4525 5142 3264 Myristic acid 889172 632140 375466 746348 5537927 1562676 1089441 432335 353657 467789 2547416 2108369 925815 205192 2243230 679521 3006499 1384078 1059209 461649 284689 17535051 395109 1379623 764841 167077 352215 278292 2417053 1891334 469824 464586 1102427 3583864 1811180 296926 2218734 249104 482858 383181 298144 461973 404049 1086574 1785327 1544485 499755 549739 272907 518195 5792098 655611 1421440 2642096 177931 2302325 1448449 664889 2001827 2976217 309101 522622 868032 329576 310922 1407418 519426 1858419 7412962 547021 306308 358315 1029202 840945 357025 245846 238011 5529007 373836 1289623 2296934 1705997 546406 258218 342227 1959098 797010 2817708 3343349 427390 3427560 Myristoleic acid 21210 8839 7248 31098 74662 15966 30627 6843 9126 6906 89801 57226 27800 2932 111739 19228 12532 8511 5944 2870 2573 6083 4956 7460 4941 13338 17281 6385 103382 28837 9017 12886 22612 46554 7491 5809 96192 9384 16254 11054 9514 17272 8412 37481 56799 33991 6024 15141 8269 7027 11127 14371 22163 59653 9113 80727 17637 14117 37152 35237 4286 6009 12401 11391 9266 21476 12212 35417 44798 4958 11074 11644 10304 25542 14119 9995 5354 29084 9367 27372 90571 19953 21152 4681 5120 100967 2711 21272 127202 20999 35110 N-Acetylalanine 1684 4301 1279 21454 9153 9222 2978 9969 5608 3729 5870 1291 2923 1537 1733 7126 4254 746 438 1013 6610 5084 6133 1680 1363 7788 4637 2647 2810 2413 3250 4362 1389 20130 3202 17314 6281 15129 3035 1072 12999 6687 1965 10282 6220 5662 1887 4708 1762 5573 2517 1451 1416 2340 5795 1913 1494 5977 4807 20203 1541 1618 4822 2138 7712 5660 2532 6041 8967 7732 13123 2523 702 1591 22578 13388 7356 3355 8710 1442 2805 4605 27418 8205 5194 4586 2414 1766 16397 1964 20325 N-Acetyltyrosine 10036 9068 321 7860 18665 30151 15531 18488 6050 19410 5845 7133 8972 12735 43827 37410 2595 3513 765 16000 14874 15304 16357 6999 5554 10359 2699 29740 6100 3394 21844 24745 17594 15766 10815 4380 4229 27015 3588 4040 6749 14826 16573 5399 22589 5590 18991 13808 9778 2815 21014 35698 3319 2089 11160 15164 2027 1882 8548 2342 26837 16364 4988 20733 11881 21505 6256 35322 1422 12543 4435 1859 15540 21548 10341 3942 14770 44752 30706 4727 7609 36252 2484 1899 2231 1428 8019 Nervonic acid 77092 168499 78043 586164 2319881 731519 214108 7353 1636123 487169 256119 76807 330618 299328 139047 746757 1147914 597412 495294 702565 33769 71049 946734 683737 264797 1542876 1218321 257514 281980 78695 1471706 609775 17242 316666 2140550 252305 55844 12641259 450676 631055 1315338 1733339 119058 662029 416981 459207 3039754 212613 821026 59559 561580 1277320 2692766 1509119 1103899 257160 209017 134540 1878705 6221444 401689 939195 238887 27748 523040 779220 247929 113465 1088545 1149975 1546987 403333 69226 219901 471324 6188974 1936584 453548 959242 314106 127280 1584936 226569 213163 215105 83124 60956 63425 1023068 1573055 3175990 Nonadeca-10Z-enoic acid 215982 149739 151587 467974 576822 144627 233077 40955 112435 92480 379795 146464 109456 135154 282215 405522 145883 195249 117477 61948 14022 437465 151063 190609 355649 164421 150221 64483 362322 111464 103554 76562 95304 229622 100114 25665 156492 214100 61948 374813 234779 274611 151933 197524 327765 183376 93928 691776 44819 141210 104330 158955 207267 252493 88376 313712 171753 111969 495123 624357 69183 190647 121464 302855 142735 202449 142591 973167 373349 150387 257553 212188 106899 559663 290826 42696 182167 189558 147411 263689 304996 161197 542247 51106 86969 453477 101796 203338 901090 305412 769129 Nonadecylic acid 33708 42902 30957 85985 260010 131971 64939 39541 232707 113392 52960 7091 52161 27615 57895 73078 208914 62331 69395 53594 26424 44797 58961 51995 36523 65593 65376 52021 104039 53616 78320 65889 28639 265229 80476 21108 36202 107891 47213 14222 47256 89482 45061 221421 97444 143993 98854 41738 47465 29737 45206 44742 117593 125322 32525 6988 19428 31352 466049 1432867 21775 73605 54701 17172 44911 198920 79394 133531 482977 65986 88999 106477 35350 81445 55095 55752 105098 132708 82812 62910 37816 180432 88345 26556 70552 54381 54050 55399 188153 95771 513972 Oleanolic acid 44600 19165 369100 5017 41318 113382 1026302 5819 53031 88957 71298 215251 6800 1761 391947 363331 77862 333405 4784976 222956 1726932 10766 32204 911 276524 87579 8507 418274 41840 29903 36290 440 339 4948130 98085 354 3308 1435703 17654 198180 14149 21043 40558 96927 22544 158324 40640 18722 1372 55648 8359 2871179 2695999 25206 149283 305758 410199 1600456 870 5641 229707 1499971 46383 2970 10545 407525 719983 790 31977 7157 67 175621 1158983 37348 567 115655 5427 340109 92235 131 Oleic acid 23578463 17668785 12325295 45454877 28741312 25571080 15652105 11099989 18405893 16013012 42127732 27422119 22275748 10162765 38079358 33908577 15021713 52681210 16069981 11211415 4063368 71860571 20291852 17653344 43692005 20804647 26459508 11594515 93787168 7887064 22796223 13101244 8558887 19722623 20472948 9362800 19089833 31887434 7639267 14677913 25575463 28838315 33034945 15116580 24437586 25005395 14480072 63579827 10382065 14731862 12473235 14078634 37148642 14961237 14009525 21559392 11286977 10852946 23939815 39033604 51262600 20716407 13567651 82768067 23670149 12038670 16488916 104056497 25604162 14468562 26960909 17912035 11262694 91733011 32102388 11198251 19204620 22733135 14347827 20788052 25338763 13457971 41301411 12558663 11767766 41836491 19581642 43196910 82443913 33984041 29544244 Oxypurinol 349961 1224806 498359 3989612 2687605 2343531 2164278 1175536 1294298 2048620 825461 1498851 2200140 942504 455632 1055837 585422 1191540 538418 1424936 786390 1724874 777789 605150 750173 239068 1203836 572860 870204 1590899 2691613 1781474 1717945 5791 834584 1387500 1912939 1924558 935245 829798 2792805 4816874 1170193 488193 1049443 1933552 2059678 771524 1153015 1460734 678298 2146118 1710254 383355 1285177 1244816 622250 1066602 723936 923541 882957 1324291 3465798 1064416 602017 674759 1026312 463771 426943 1355134 1941685 684143 1294918 1055115 2487451 413606 2077958 1001969 948374 1090870 878808 1345573 710677 505138 821401 674071 2027723 1570856 1740224 99291 1467019 Palmitic acid 14814623 13423585 11443826 19765386 31105965 23913883 12816834 22360342 22798303 17846684 23849311 12267418 14769218 8991531 18808816 19084806 32363290 18959111 15223208 15276906 14815684 22198199 19014116 13935461 14422141 11954978 13853871 10503457 23666080 12997746 11906748 11485645 11275154 24011719 12038939 15715389 16964003 15851026 9616961 10936203 14091388 18630767 8552424 19428135 22791857 18693927 16663465 17593883 14145626 15883618 14413510 10287238 23900448 16143667 13482235 12867569 13434265 10941562 31220491 60800030 18167430 12743841 11876677 25046899 18207474 21380129 13389275 31015239 51290957 10237991 15572039 18056359 14646439 29416229 19355414 24213484 16050081 20280570 15060065 13074700 16277769 24793864 27984450 25906516 13074442 25030572 15987971 21784652 41941882 22173110 35617608 Palmitoleic acid 2107187 1834286 1387100 3616594 4509905 1078425 2663465 601335 1322731 822444 3273980 4894337 1808311 683829 2193218 2727879 878539 918138 564109 565933 145445 3843050 597262 836731 1016838 1513478 1989761 684429 5446587 766811 2223758 2200083 1066623 1454448 966638 472662 1321378 1189420 1980929 3771420 1641712 1972274 1321454 2014167 1934744 2897739 1201216 1158894 599777 1662453 739016 1656868 1181962 1297834 1164711 6228622 1817988 1323269 2626430 2595324 14967157 1043826 719143 12993040 1277060 1797939 2773151 8198984 1978039 1289641 1834828 1961539 1649473 9456330 1700723 514855 912494 1311434 949154 1482424 2164713 1272904 3559573 466389 1350399 3250693 725135 1693778 5954181 2369889 2791060 Palmitoyl-EA 216934 54646 279334 34625 26797 27576 138983 11703 142516 45695 7454 8957 22171 46485 35319 33868 3447 9139 8536 6349 7382 8855 22398 37109 23770 155243 30629 105640 8991 77549 16977 10551 140910 10878 13195 5367 76960 28544 14713 110064 14749 8676 45889 99599 331994 11891 2655 11101 5980 199311 29829 45972 34435 88711 16976 41080 20656 30942 68702 134995 11588 13256 45609 21673 47950 102597 12977 254367 386714 71819 27754 36471 8393 50446 68552 4958 6997 36074 8277 28927 63247 11908 52489 3932 24190 88978 18759 33445 37073 29784 28123 Pentadecylic acid 630930 1073478 697793 684769 2689350 1632275 844318 478942 321788 448234 874869 1420720 1098236 750673 1084062 631864 4777813 1292269 1433014 1550356 302223 180111 273033 553403 266954 233938 268241 636214 2093594 1429585 1461629 5643037 1769729 2021532 890887 292968 1391043 633337 2656263 1806200 1109814 1185782 997575 1297582 981039 4004561 3484258 358676 319166 3572724 509306 881701 2129358 856242 310521 1246272 822990 1525992 1345969 2118798 4790623 2618054 1224679 540169 278231 747030 309968 1215854 2391909 456125 504612 332100 1503438 390801 362080 279457 933288 563796 908173 670582 911378 2068027 926020 286427 348711 1211781 658221 1312754 1503521 791009 2685188 Phe - Chenodeoxycholic acid 14856 6600 9223 1033 811 2604 21045 3177 11558 6431 7092 22402 17307 22525 45065 17591 4558 12362 3121 1822 4624 12628 3247 5898 81114 70521 3443 4931 8746 6027 6091 4740 2697 8103 1027 36223 5602 4419 8854 1962 1411 8557 21319 16610 10520 6289 3400 1199 17723 12841 6988 3499 9272 20216 6293 3340 6263 14707 17760 16038 3496 2025 8959 7353 51424 4426 17960 13376 41740 5249 54380 7519 4240 8838 1964 2789 4996 1447 6607 4682 2666 841 1228 4374 39176 2712 3466 68159 173 397377 Phe - Cholic acid 75374 9273 6973 329 172 936 45304 11017 43502 2094 4359 64402 21600 85058 127239 4842 452 7257 2079 19196 7159 14576 1288 3488 795515 164127 14596 20208 41536 3821 2320 2143 10973 3951 998 75440 3935 3549 5234 582 3729 127638 161574 5741 3908 2888 7965 1703 159877 42452 3355 4324 15011 51368 12683 5120 4265 113408 30924 5399 3039 1621 32153 20475 132035 4617 138682 40517 30303 2125 114487 3851 6960 32836 368 1490 8197 7121 6767 3013 667 33730 252 3246 121025 6147 3331 1125959 303 435657 Phe - Deoxycholic acid 38900 22844 19934 47 12653 37456 235720 650 7041 62973 79917 87107 20063 9681 3538 23122 17993 23244 8914 1344 55411 39845 135190 190975 8861 60635 16000 78331 30016 6469 17137 9731 1187 12303 1673 7161 6982 10539 14287 639 9927 75451 6526 35364 44604 9101 13414 521 10874 41439 25600 8419 28124 34629 42766 59636 87836 2013 2572 26500 25948 80314 142727 4384 4110 33512 3647 2651 48488 7612 6657 14947 25334 2360 1425 7278 14082 496 23852 21093 24369 823 1194 5994 218934 25091 30300 53288 842 1429 Phenyllactic acid 1132092 2073357 1047182 595012 1816807 1204988 2230756 127198 163683 436201 982494 28994 364275 1510274 187529 373524 683697 82087 824206 121415 560200 1268705 2645109 1735133 6672652 528219 312339 2891467 9237626 2600558 683221 1507655 832243 982683 476896 1213996 917363 377957 126867 279263 694846 205245 103005 411925 1033401 245850 988528 477756 39564 512253 1052731 1241066 270861 806062 537213 1065555 842507 844979 203315 16961 2070372 246701 1811644 80134 298605 161287 842661 738395 47385 869709 1019363 202630 141055 1270410 558885 5044 835499 713714 495445 3495780 1413301 355049 631133 18022 466502 670317 1517849 59784 38985 143937 733296 p-Hydroxyphenylacetic acid 327389 44129 136203 77102 8525 17825 134585 30810 94915 60481 26204 33454 289512 37550 58905 155331 4495 53688 39327 31350 35867 216722 12236 26598 28086 19730 42838 195403 2956 143507 4761 11991 15001 47071 6048 5891 21189 42988 15997 32287 354943 977844 94901 9245 19048 7231 63667 298538 23408 560288 161203 34223 110935 43083 146676 21768 26965 8472 63317 4565 12076 7734 28344 77735 471074 587080 53740 146692 170217 66073 87412 28234 27709 199372 5696 1960 152690 34179 171493 13478 19287 6467 673550 15848 8390 86037 19438 35513 7348 75113 14586 Phytanic acid 60273 73896 133982 38860 529862 185108 154405 6134 20495 9041 167962 181881 154091 26291 17169 8187 507150 151034 60640 68310 5838 5724 37122 156000 55254 28440 6954 37374 143697 129585 45276 12696 33229 138472 206084 1249 44135 18968 25115 12890 15614 12952 66908 108459 211423 66457 56017 56068 15100 44447 78281 36957 117080 458 295677 2332 84744 249321 126571 17724 89476 199022 38013 8084 72347 33305 84504 403374 14215 21133 17953 117786 44900 8112 2855 189240 25490 20988 118046 1232905 100379 13886 3629 16215 34852 106313 241235 31315 10970 77862 Porphobilinogen 6080 6084 8741 14235 2809 6456 7753 2344 15616 4886 3219 1122 2705 5495 12902 6212 6544 637 1901 2670 7198 9267 7007 1091 911 15992 775 13501 35546 1533 3148 4163 3744 35105 5665 38393 53369 3352 4752 6210 5145 3676 17257 55930 6814 5146 11712 10180 54095 3693 15473 4020 9917 562 2795 3864 10741 684 70681 4375 8187 1076 44503 12193 13593 17241 82587 90441 4302 6499 4947 14911 660 29090 13935 3014 7485 28703 481 45164 15844 29848 19583 8373 2135 7520 5887 35960 2050 39191 Ribothymidine 7690 13959 10863 10943 8732 23743 16868 9643 9562 8173 28819 11178 21623 6610 6509 11671 23937 7467 5359 10443 10853 25834 6063 4254 3590 5558 18258 7485 24898 15789 11611 16501 11354 274590 19349 464464 18767 77517 10061 17835 54540 27935 10625 8287 10488 16845 13247 6819 1932 19440 4295 18162 6220 7169 7203 6413 7638 28353 3818 993336 13414 11420 25184 14634 17324 6399 8374 15955 9664 7707 113645 9271 14304 3355 108882 353445 41460 13181 31292 4865 19344 33534 46152 38102 41276 8884 9698 10227 381463 3009 17602 Saccharin 203354 1187 347 1276 881535 364 9032 334 5413 11660 698 6168 18662 1846687 722738 5309 1535 9086 1185 5451 334790 3674 1195 1305 184 767 1038 242293 714 517 5421 17432 296 774 14748 2353 1571 9107 2209 752 1827 4260 42310 13614 12901 4808 22496 1648 3931 580 27545 4825 1066 1140570 1949 1420 918 1624 18127 1491 15788 10181 7355 15802 9677 1528 1792 41780 15238 8481 448804 13020 3363 2043 362179 3614 9457 1021 2984 33043 1039 1657 2325 21239959 17447 5000119 9098 10393 3629 2699141 1782 Salicylic acid 19966 13566 6726 3226 558460 2281 4115 4458 5076 23141 1176 9231 14132 30385 31128 8577 1825 43665 6351 25292 16216 19322 4456 26024 31243 11884 1842 12740 3252 4761 2516 2935 11190 8717 2386 47229 2097 2605 6407 32237 3015 4122 20166 17488 3263 1658 11701 33611 27008 9612 15890 13603 15317 31094 3885 16843 15561 1286 72565 3026 38755 49510 9711 6836 5690 22582 40831 9316 5756 14041 3691 2917 15276 5381 3182 7976 37204 3935 3279 9465 4434 3322 2636 4664 32511 2828 8109 12637 2618 4940 4273 Sebacic acid 32528 33562 72415 9848 30004 29844 59301 18799 14802 17221 70150 45711 24310 62269 12237 16022 450432 28111 27535 8515 27337 28104 20312 25776 76438 7875 11055 18764 39058 20075 93705 249918 50055 9995 94157 41038 18571 16361 84898 13582 20914 17424 17363 13868 96969 234762 103094 14059 24369 28737 53033 58044 13125 21235 38472 32881 28693 68803 25203 26517 75104 27829 23163 33709 20317 39292 19343 13801 27637 31557 26625 11942 93054 15468 18979 33309 44876 22880 12704 26342 42765 36046 17170 13879 15106 55568 35920 33090 7615 10994 18515 Stearic acid 5500764 6094242 4975842 11002824 16681550 15758021 4716474 20520706 15139693 11639667 5731555 2775244 5398174 3710704 7698277 7504131 26297398 6542205 6061313 6970365 11055213 6224450 8458650 5685277 6272130 7923817 8904007 6395116 7265449 5652903 7193223 4902212 4713740 15364212 6857379 14331903 8022393 14270464 4791053 4117889 10595387 14610799 4821186 11531583 11214826 6674377 9399724 5734385 15651879 4723912 7672768 4845981 13787895 6648069 10629086 4209393 6370440 4023454 17159032 46057403 6677298 6821374 6087131 4643544 9039661 12841926 5605860 9805091 35252026 6164373 10153432 10260487 5814455 7988036 12895359 31359844 11402146 11730076 12555105 7966965 4504426 12482392 12332663 22220605 8472860 8838475 7162068 6286900 16358164 19815730 21620353 Taurochenodeoxycholic acid 5226 14838 11094 50284 3810 2495 3513 8005 18944 7462 31590 14628 6423 22823 88978 7984 49405 43818 38238 39832 2189 31189 4016 30176 232240 198275 9099 7381 21188 74780 38795 96951 35650 17736 4191361 38321 482830 18306 11678 9694 10642 37354 20336 18164 7426 18169 8963 15373 12611 22139 15311 14620 13768 63101 177409 6645 45978 54822 4725970 35581 47848 3198 4707 13092 38816 54388 30333 26728 8868 4788 11327 25855 123104 166714 38731964 13485 12128 27217 14309 5909 3864 92494 7869776 635879 9639 4119 6317 40435182 7395 138736 Taurocholic acid 3326 12252 9039 158594 332 637 3810 97323 149975 138175 1575 26999 3752 2391 68064 612296 2517 39352 37229 24578 1434379 1559 30199 5022 28286 964475 672685 8605 11084 40382 42489 67009 39027 57544 10218 34201797 42073 111468 12431 8624 13509 16628 759074 84339 19834 8909 9127 11598 50497 109380 91877 8393 10207 20654 406180 1735071 15317 24627 1049161 5090195 90927 21038 4721 29456 40723 96312 81834 252110 117904 14746 3633 56506 41961 68920 454863 108250163 18000 27750 233676 4418 17062 2702 522220 39305282 373034 31230 3016 7058 286309651 7088 789144 Taurodeoxycholic acid 20027 1197 5821 1084 8243 35287 48051 3462 4658 28127 11177 2791 2991 806 115 2694 7721 39076 5287 68765 3981 95485 106838 142103 8266 112421 10238 6996 26912 9755 149320 41652 10381 6129 18357 9048 65438 8515 7770 8247 30634 431608 6405 121221 8480 16936 6880 10411 5179 52816 12842 9970 11831 174319 404613 60201 40101 4792 94707 74669 11327 4370 312148 6046 4074 95755 2983 4762 7969 13621 4306 23183 101682 6985 11392525 59613 21394 4235 12254 9139 3871 4280 28074 68648 25274 3792 4606 12092060 6233 3437 Taurolithocholic acid 10287 5857 6346 1695 10784 22044 10284 849 2640 2056 52513 7905 11591 10334 3813 3005 27359 6476 28978 6359 5768 1962 29206 78003 51922 4863 12532 3893 3711 8864 6051 65259 5019 7316 5834 12598 5150 34223 4306 6099 6186 11157 11583 6867 75177 6097 8288 3477 7460 7466 19262 11807 7024 5869 43411 26708 14951 17748 4726 7916 32997 6420 2933 22144 6267 3990 64981 3367 5409 7886 13689 5411 8335 54926 6735 100311 58392 6128 4445 8896 6331 4072 3801 13618 40901 14307 3973 3481 130432 6518 4500 Tetradecanedioic acid 13171 12787 13708 21259 16263 20710 17628 14499 30707 18481 13102 9904 14407 11420 11151 15370 13880 13086 11122 12763 32489 11405 19271 14357 17171 11688 17031 10045 13475 11888 11377 16600 9721 17519 9088 27886 24536 26008 12198 10958 27709 23036 9429 16152 9767 17614 16818 12294 27773 15167 14338 12346 21042 15125 22290 13152 15667 30495 15264 20449 15249 8995 15798 9349 16726 13038 13087 14240 17993 13505 19534 13890 23722 13348 22660 44811 17090 15056 17362 15567 14667 20096 19804 44440 17811 13847 17021 13310 16144 37408 20374 Thr - Chenodeoxycholic acid 3156 61 269 721 7 5216 1096 3524 548 297 19663 4648 16489 10360 185 17 1939 75 15775 121 4809 7 287 17599 6877 554 446 7189 917 534 1472 747 1070 29 5367 1046 1998 2082 596 8622 6297 2367 1976 1350 1051 3075 4177 4652 1747 2053 2639 5446 677 827 778 1652 892 2570 909 638 1569 1362 5284 575 19149 4591 2121 1079 5460 1282 1051 1507 58 514 1123 1309 1079 920 710 517 71 2903 3710 904 1109 2400 26 22527 Thr - Cholic acid 21971 2048 4749 2829 899 698 11307 3996 31066 2585 1816 91734 70966 87424 40987 10451 2865 17399 7666 17168 7139 9378 1035 2943 202737 107465 8404 1388 88292 3285 1214 7064 3784 3399 831 36721 2460 7404 7477 2280 158 86505 45643 8078 3774 2899 12163 9468 68915 50132 3950 6925 20060 30223 2242 6136 2454 30948 4366 4389 2589 1791 3657 12766 59853 2043 341535 40136 6629 4910 54006 3158 4116 3102 645 8719 10898 5230 2176 1434 8817 24736 54969 2239 2522 14866 373 252471 Thr - Deoxycholic acid 8823 10954 2193 4290 6300 75292 681 965 13877 13080 32946 4451 24 5 354 414 6673 100 10028 15406 14008 9977 8472 1106 19219 1934 2318 45152 277 276 957 76 577 1645 689 4259 557 199 117 16991 46 8939 8452 569 14049 421 13503 2736 1113 14429 8515 2417 41108 11135 166 54 932 2888 28100 18923 354 47 17325 7 328 3863 887 1157 5946 29 404 5224 5499 5464 5375 6336 9676 10217 6006 3918 Tridecylic acid 6946 7618 5906 17761 31828 13798 8715 20362 12400 8218 22341 16861 8190 7142 11762 10636 38615 14616 8861 10235 13202 22226 7718 7900 6386 3188 4507 3222 15954 10567 16448 20694 12533 19726 12679 5059 17698 5553 12285 8040 8630 11221 4484 8244 12598 16499 17459 4797 5963 15851 9842 8686 11132 12408 4314 12394 7399 16041 11667 10100 15632 11167 7623 5228 5061 14098 6907 10798 22723 4698 6902 4081 12115 5964 6213 8042 7010 11724 6298 8954 15112 17882 9584 8752 4217 18308 5012 16878 17863 8789 110611 Trp - Cholic acid 62588 13025 2850 207 923 41186 592 19694 6860 19348 46859 6619 17753 6743 357 7025 2386 1282 516 99524 43977 7654 4691 16860 592 4 448 610 603 5552 5890 798 302 3597 179 49409 24454 1534 55 974 50316 16034 3306 354 3915 352 2139 4807 3285 3668 20818 26 2131 19579 66078 3038 46168 1580 51334 5505 2027 8923 465 380 2217 50053 1679 1686 1793 2718 3144 8 9459 1185 20453 21896 1342 231789 50 40268 Trp - Deoxycholic acid 28967 7275 7045 13221 866 13157 88415 980 532 542 54967 103784 30051 548 86 1737 38 2516 10173 19397 1452 18855 13444 1620 13412 7895 20119 10520 669 8496 5098 640 1431 25524 10788 1130 5617 12278 7 16758 43966 29475 15707 542 1763 10484 1102 7972 12502 4694 5373 166 8080 29933 81887 1164 435187 5252 15213 169246 98145 3225 3280 13469 2352 1163 480 215 2675 14594 3498 90167 228897 148 1480 5604 8187 52804 11246 25164 7505 5591 14622 14685 80389 242 3253 Tyr - Chenodeoxycholic acid 11219 7986 7578 2188 1745 15115 997 6160 3307 5144 36322 12389 19375 29342 5775 2270 6337 4369 7182 1895 9417 1462 3154 88568 47323 5740 4976 33822 3448 2052 1911 1007 3897 450 54420 6109 3512 5624 2503 1190 72278 4032 4975 4410 1226 2995 2083 7398 28370 3168 3439 8383 23679 7533 1706 2849 8632 6958 5874 3058 687 7302 4965 23146 2109 41797 19079 11863 2867 59109 3514 7981 11632 2430 3799 2489 5126 2587 596 828 4234 38336 4404 4867 247041 183 16965 Tyr - Cholic acid 49203 5131 7965 545 193 22422 1645 26097 777 1957 132942 13223 79146 100932 479 311 5815 417 30742 5719 10798 212 661 241628 69771 19699 20496 106518 3207 1631 2004 1601 2682 116 47930 1913 2145 3172 1202 3795 180454 6344 2531 1410 846 3950 2039 59594 34758 1803 1414 12703 34480 8438 1928 1281 9808 2452 1589 2012 1339 5958 7896 20709 4303 181478 19701 12236 607 102365 1640 7500 16869 1983 231 7632 7076 1425 2201 682 20351 1442 69372 4220 1366 1084314 2383 Tyr - Ursodeoxycholic acid / Tyr - Hyodeoxycholic acid 2702 5770 4760 437 529 6852 1244 1849 5761 22790 5315 4816 1501 3588 978 3494 2329 6896 6814 1979 694 1428 2744 4076 3529 5280 1409 1973 1021 545 819 1649 293 212 556 1619 2469 106 197 25395 586 4041 1215 543 2533 1206 4537 1056 2609 1019 3436 2918 791 2471 1354 2767 907 587 3064 2666 13692 1407 13516 12168 1600 5205 1185 2548 234 667 1083 1747 1331 157 79 1119 11983 1569 1090 8379 undecanedionate 13548 27030 35760 9543 10032 19410 19486 8921 9489 10471 48534 29991 18873 39092 7792 10790 98431 14229 12314 5821 18781 25323 16098 18874 57712 6468 7244 15024 22571 16224 52728 21255 17308 7815 84678 20645 12014 9557 46798 8127 13166 13325 14691 8491 24587 38199 24298 12730 22426 11983 25830 16986 10951 8306 25876 26939 19988 29390 13459 14309 28980 16909 24383 28266 14300 15749 14062 8402 17403 20019 9412 8651 47919 12060 13737 26398 10780 13258 10941 22026 23925 23720 10223 19831 11000 23895 22804 26331 8618 16075 11352 17-Methylstearate 23166 17344 20442 28637 139163 53322 38578 11003 38197 22815 23826 7505 19614 17589 38655 31978 96344 21933 28508 13900 7922 3578 59060 30047 21915 34224 23609 22784 31535 28595 96343 23764 18799 84265 35743 5676 21553 32670 8974 17393 29176 36292 16789 108565 49203 30788 22361 17128 16516 13912 20769 20018 34116 66411 10095 19005 9277 13828 173566 833387 13530 60122 38770 7575 10054 99407 14097 25005 155607 18361 22774 42001 23475 19001 23529 21927 111078 63485 55104 35192 18112 66799 37691 9215 19230 37102 22655 20504 82020 43711 522822 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Study_Compound_ID MZ RT HMDB_ID 10-Hydroxystearic Acid QI11842 299.2589 12.58 10Z-Heptadecenoic acid QI14988 267.233 14.51 HMDB0060038 11-HDoHE TF01 343.2284 11.73 HMDB0060040 11-HETE QI10456 319.2281 11.63 HMDB0004682 12,13-diHOME QI33126 313.2386 9.8 HMDB0004705 12-HETE QI10626 319.2281 11.76 HMDB0006111 13-HODE QI10072 295.2278 11.34 HMDB0004667 14-pentadecenoic acid QI12879 239.2014 13.36 15-HETE QI10218 319.228 11.44 HMDB0003876 15R-15-methyl PGA2 [iSTD] QI32509 347.2227 9.36 Internal Standard 15R-15-methyl PGF2a [iSTD] QI30243 367.249 7.86 Internal Standard 15S-15-methyl PGD2 [iSTD] QI30888 365.2333 8.31 Internal Standard 15S-15-methyl PGE1 [iSTD] QI30684 367.249 8.17 Internal Standard 15S-15-methyl PGE2 [iSTD] QI30505 365.2333 8.05 Internal Standard 2-Furoylglycine QI7090 168.0293 1.47 2-Hydroxy palmitic acid QI13335 271.228 13.64 HMDB0031057 2-Hydroxyibuprofen TF_06 221.1188 5.81 HMDB0060920 2-Hydroxymyristic acid QI11211 243.1963 12.17 HMDB0002261 2-Hydroxyoctanoic acid TF_02 159.1032 6.39 HMDB0002264 2-Hydroxystearic Acid QI16993 299.2591 15.43 3-Hydroxydecanoic acid TF_03 187.1345 8.14 HMDB0002203 3-Ketodeoxycholic acid QI8848 389.2698 10.35 3-Methyladipic acid QI6660 159.0652 1.33 HMDB0000555 3S-Hydroxyhexanoic acid QI7344 131.0702 1.55 4,7,10,13,16-Docosapentaenoic acid QI14364 329.2485 14.19 HMDB0001976 4-Hydroxystyrene QI23419 119.0489 2.21 HMDB0004072 5,6 diHETE QI9764 335.2232 11.11 5-Dodecenoic acid QI10068 197.1541 11.34 HMDB0000529 5-HETE QI11007 319.2279 12.03 HMDB0011134 7-Ketodeoxycholic acid QI30407 405.2647 7.98 HMDB0000391 9,10-DiHOME QI8383 313.2386 10 HMDB0004704 9-cis-Retinoic acid QI11804 299.2021 12.55 HMDB0002369 9-HETE QI10808 319.2281 11.89 HMDB0010222 Acesulfame QI5239 161.9856 1.01 HMDB0033585 Adrenic acid QI15619 331.2642 14.83 HMDB0002226 Ala - Deoxycholic acid QI32631 462.3229 9.42 alpha-CEHC TF_07 277.145 7.7 HMDB0001518 alpha-Linolenic acid QI13016 277.2172 13.46 HMDB0001388 alpha-Muricholic acid QI30087 407.2804 7.75 HMDB0000506 alpha-N-Phenylacetylglutamine QI6851 263.1039 1.38 HMDB0006344 Apocholic acid/12-Ketodeoxycholic acid QI32829 389.2699 9.56 Arachidic acid QI19997 311.2956 16.81 HMDB0002212 Arachidonic acid QI14082 303.2328 14.05 HMDB0001043 Asn - Cholic acid QI29237 521.3235 7.19 Asn - Deoxycholic acid QI30989 505.3289 8.38 Asp - Cholic acid QI29612 522.3074 7.44 Asp - Deoxycholic acid QI31518 506.3124 8.71 Azelaic acid QI24947 187.0966 3.54 HMDB0000784 Capric acid QI9189 171.1382 10.6 HMDB0000511 Caprylic acid QI31451 143.1066 8.68 carboxyibuprofen QI27609 235.0973 6.03 Carnosol QI8963 329.1758 10.42 HMDB0002121 Chenodeoxycholic acid TF_05 391.2854 10.17 HMDB0000518 Cholic acid QI31576 407.2802 8.75 HMDB0000619 Cinnamoylglycine QI23814 204.066 2.49 cis-Erucic acid QI19928 337.3113 16.78 HMDB0002068 Citrulline - Deoxycholic acid QI30993 548.3708 8.38 Dehydroepiandrosterone sulfate TF_08 367.159 7.95 HMDB0001032 Dehydrolithocholic acid QI11094 373.2744 12.08 Deoxycholic acid QI8892 391.2854 10.38 HMDB0000626 Docosahexaenoic acid QI13669 327.233 13.82 HMDB0002183 Dodecanedioic acid QI29922 229.1441 7.63 HMDB0000623 Eicosadienoic acid QI16529 307.2642 15.2 HMDB0005060 Eicosanedioic acid QI12346 341.2697 12.95 Eicosapentaenoic acid QI12848 301.2173 13.33 HMDB0001999 Eicosatrienoic acid QI15074 305.2485 14.54 HMDB0002925 Eicosenoic acid QI18080 309.2799 15.94 HMDB0002231 Gln - Cholic acid QI29311 535.3398 7.25 Glu - Chenodeoxycholic acid QI31263 520.3279 8.56 Glu - Cholic acid QI29758 536.3232 7.53 Glu - Deoxycholic acid QI31686 520.3279 8.8 Glycochenodeoxycholic acid QI31788 448.307 8.86 HMDB0000637 Glycocholic acid QI30067 464.3017 7.73 HMDB0000138 Glycodeoxycholic acid QI32131 448.3071 9.1 HMDB0000631 Glycolithocholic acid QI9066 432.312 10.5 HMDB0000698 Glycoursodeoxycholic acid QI30025 448.3072 7.7 HMDB0000708 Heptylic acid QI29645 129.0909 7.48 HMDB0000666 Hexadecanedioic acid QI8916 285.2071 10.4 HMDB0000672 Hexose QI2692 179.0552 0.77 HMDB0000122 His - Deoxycholic acid QI29731 528.3441 7.51 Hydrocinnamic acid QI27367 149.0596 5.87 HMDB0000764 Hyocholic acid QI11413 419.2805 12.28 Hyodeoxycholic acid QI31820 391.2856 8.87 HMDB0000733 Indoleacetic acid QI25229 174.0551 3.8 HMDB0000197 Isoallolithocholic acid QI9791 375.2905 11.13 HMDB0000717 Isodeoxycholic acid QI32465 391.2855 9.35 Isolithocholic acid QI10093 375.2904 11.35 HMDB0000713 Juniperic acid TF_04 271.2284 10.83 HMDB0006294 Lauric acid QI11345 199.1694 12.26 HMDB0000638 Levulinic acid QI5077 115.0388 0.99 HMDB0000720 Linoleic acid QI14430 279.2327 14.22 HMDB0000673 Lithocholic acid QI11057 375.2903 12.06 HMDB0000761 L-Urobilin QI27791 593.3348 6.13 Lys - Chenodeoxycholic acid QI29816 519.3804 7.56 Margaric acid QI17038 269.2486 15.44 HMDB0002259 Maslinic acid QI10249 471.3481 11.46 HMDB0002392 Met - Chenodeoxycholic acid QI8550 522.3261 10.14 Met - Cholic acid QI31459 538.3211 8.68 Methyl dodecanoate QI12091 213.1855 12.78 Myristic acid QI13476 227.201 13.71 HMDB0000806 Myristoleic acid QI11920 225.1855 12.63 HMDB0002000 N-Acetylalanine QI4721 130.0499 0.98 HMDB0000766 N-Acetyltyrosine QI5612 222.0766 1.08 HMDB0000866 Nervonic acid QI21347 365.3424 17.75 HMDB0002368 Nonadeca-10Z-enoic acid QI17253 295.2641 15.53 HMDB0013622 Nonadecylic acid QI19083 297.2798 16.35 HMDB0000772 Oleanolic acid QI13229 455.3533 13.59 HMDB0002364 Oleic acid QI16151 281.2484 15.04 HMDB0000207 Oxypurinol QI3366 151.025 0.81 HMDB0000786 Palmitic acid QI15849 255.2327 14.91 HMDB0000220 Palmitoleic acid QI13855 253.2171 13.93 HMDB0003229 Palmitoyl-EA QI12954 344.2806 13.42 HMDB0002100 Pentadecylic acid QI14703 241.2169 14.35 HMDB0000826 Phe - Chenodeoxycholic acid QI9089 538.3534 10.52 Phe - Cholic acid QI32567 554.3491 9.38 Phe - Deoxycholic acid QI9491 538.3541 10.85 Phenyllactic acid QI23421 165.0547 2.21 HMDB0000779 p-Hydroxyphenylacetic acid QI6875 151.0389 1.39 HMDB0000020 Phytanic acid QI18579 311.2956 16.16 HMDB0000801 Porphobilinogen QI4823 225.0877 0.98 HMDB0000245 Ribothymidine QI4634 257.0779 0.97 HMDB0000884 Saccharin QI5552 181.9908 1.07 HMDB0029723 Salicylic acid QI24243 137.0232 2.89 HMDB0001895 Sebacic acid QI27200 201.1125 5.73 HMDB0000792 Stearic acid QI17945 283.2642 15.9 HMDB0000827 Taurochenodeoxycholic acid QI30490 498.2897 8.03 HMDB0000951 Taurocholic acid QI29114 514.2844 7.09 HMDB0000036 Taurodeoxycholic acid QI30863 498.2899 8.29 HMDB0000896 Taurolithocholic acid QI32769 482.2942 9.52 HMDB0000722 Tetradecanedioic acid QI32072 257.1758 9.06 HMDB0000872 Thr - Chenodeoxycholic acid QI31486 492.3334 8.69 Thr - Cholic acid QI29938 508.3281 7.64 Thr - Deoxycholic acid QI31974 492.3332 8.97 Tridecylic acid QI12425 213.1855 13.02 Trp - Cholic acid QI32165 593.3599 9.12 Trp - Deoxycholic acid QI9048 577.365 10.48 Tyr - Chenodeoxycholic acid QI32288 554.3486 9.21 Tyr - Cholic acid QI30646 570.344 8.14 Tyr - Ursodeoxycholic acid / Tyr - Hyodeoxycholic acid QI30671 554.3483 8.16 undecanedionate QI28711 215.1283 6.8 HMDB0000888 17-Methylstearate QI18715 297.2798 16.2 HMDB0061710 METABOLITES_END #END