#METABOLOMICS WORKBENCH jravilap_20230209_150436 DATATRACK_ID:3731 STUDY_ID:ST002471 ANALYSIS_ID:AN004035 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 HILIC CH:INSTRUMENT_NAME Shimadzu Nexera X2 CH:COLUMN_NAME Phenomenex Luna NH2 (150 x 2.1mm, 3um) CH:SOLVENT_A 100% water; 20 mM ammonium acetate; 20 mM ammonium hydroxide CH:SOLVENT_B 75% acetonitrile/25% methanol; 10 mM ammonium hydroxide CH:FLOW_GRADIENT The column was eluted with initial conditions of 10% mobile phase A and 90% CH:FLOW_GRADIENT mobile phase B followed by a 10 min linear gradient to 100% mobile phase A. CH:FLOW_RATE 400 µL/min CH:COLUMN_TEMPERATURE 30C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Plus 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_AN004035_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 thymine-d4 602163 616226 671841 788609 568741 799856 553868 1134327 1024655 932469 665102 673657 671413 728989 736523 586123 638033 667747 794263 569964 904593 627916 938366 688957 816974 843228 874729 680902 584342 602840 667466 698418 593925 773793 587811 840905 718692 844368 477156 605475 772191 791895 601367 713765 571439 550287 815384 684088 988041 616303 849926 551002 705190 726113 944233 691480 712154 608813 779801 816094 561538 491375 649989 558265 760059 699851 554687 648379 772631 830270 598775 811916 579863 738609 903381 816295 699418 740297 611124 841069 459381 702345 709034 795435 823039 711850 588940 435479 731063 984861 852999 inosine-15N4 7533560 7927142 7714431 7522113 6609678 7400803 7706098 9394890 9241817 8744629 7110618 7626002 7238464 7007440 6761159 6126254 6287010 7675898 6689498 7232654 8386227 7726621 6793565 6100874 7696944 6794197 9951411 5645412 8289864 5608767 7485084 9079283 4478595 13195497 6984807 10490940 7633243 13954872 4190743 5253321 14847345 17250461 4467161 6237478 6046537 7742126 6947159 6777623 14866770 5486862 6228453 7159237 5401431 7090294 11023869 5768758 5394413 7470084 10077816 9908875 6036388 5511943 6685718 5612781 9129588 10000623 6188278 6553997 10189187 9222752 9138101 11129271 5347579 8239088 16660675 14658627 7334264 8474270 8116312 9743190 5939429 11928343 7787096 17055790 10382626 9347501 5804609 5511954 10378894 12055503 11116209 glycocholate-d4 14000275 14103575 14555649 15437462 16741607 17428746 13621056 28755167 22198403 15625307 13595530 12632961 13515057 11917528 11076570 11593726 13218438 12369342 13358115 11979349 13755866 11776292 12966586 11136777 12880426 12410929 13936003 11735557 11865395 11256044 12468844 11757002 11274915 13256892 11924941 11174359 13048782 13699340 11659462 12459168 14349149 14320231 12332251 10602271 12342356 13991074 13004160 12460659 14124380 12539799 13654851 12386276 13062182 13077267 15986020 13694507 12813214 14219346 13428791 13706767 12517794 12534880 13711410 13461544 13367914 13905246 12598597 12793173 14190186 13992938 14580732 14944184 13101362 14293269 16038592 15869312 11412424 13108706 12610854 14007559 11902782 14119856 14276995 13542180 13290953 14722705 12944683 12543757 13777738 15815906 14539400 1-methylhistidine 146744 186965 356666 171881 212613 220122 256177 39942 5420 86515 7325 41617 182074 7027 8208 6194 5026 13635 162320 15627 28794 15545 44696 7324 29279 335557 65072 34298 7415 13023 72312 86974 79191 3983 41094 14749 16779 391188 23491 18390 71283 10590 32512 17764 8386 20868 19316 13144 34912 6102 161763 1900 5974 1749 8846 2902 1-methylurate 17793373 68173506 42689149 416792 27288290 896582 19617599 556547 2112858 7671616 23059385 106167469 30641640 25961705 33610385 3914830 2185509 3177677 5011352 5584658 25217658 13107067 2304073 15770500 10289335 11637288 1177574 10575007 34485995 27563156 4852760 806602 188157390 25490039 90078122 13924124 13378869 172222 53849864 2320471 447174 9630163 43022661 26049555 85366490 38813264 13094380 1224202 28590612 20590297 26433278 68661644 2736829 208397 23641983 27732671 8540746 84756885 4468979 26013569 6632460 17356015 35584564 2474898 6312307 73574158 60636343 4464920 907310 99837 11809540 25989501 3262936 26304302 453749 1939902 12456759 309014 22240928 24780165 48287424 1449330 760176 13789304 1020269 29824916 59674035 167387 78958 60371 1-methylxanthine 20369851 18273600 13172191 3386556 19938098 1972770 42420125 7129495 15812614 9247283 11715649 9972172 6594350 13713753 11375043 10267899 726528 2539606 1582346 14809936 6293668 14377197 8135094 10844569 8949511 6408288 8944851 3529239 9405607 9284775 12072746 27625948 6398614 2455019 9921466 3227455 12843350 178430 3151242 5011123 5127813 8730354 23238430 34923484 3725931 7042900 2555890 11719701 12012228 35748489 10269971 7480579 4015352 11246847 7006327 216847 2907586 253883 8584792 510371 4936497 12483837 5930868 5512038 5108481 23217713 15631765 13402045 8747426 30080459 1089734 6409659 2907578 4158085 10087579 2439392 6241336 12017523 2192169 4049587 308578 5972238 25036432 7671377 2539106 656224 755357 2286714 2-aminoadipate 419990 1531741 405647 78249 1083551 742358 949670 106710 1409744 1066686 478449 566175 224656 112056 589464 454443 506271 290455 47646 288940 154697 466249 478816 200881 90373 347580 341910 465428 540913 855089 718314 213072 510856 68598 300387 56864 1693528 183470 69660 435183 241554 335652 921834 237666 541986 49118 273638 209118 614376 315299 143179 207707 832900 921565 880980 844435 126070 320998 1316003 938047 530117 231141 372838 537373 318897 345472 104625 124411 116549 752503 254278 342991 216184 201242 1057356 374462 240757 418225 198363 468555 754043 141178 2-aminobutyrate 14363 24712 9420 37950 567274 130176 45156 30004 45201 46270 140606 14374 183366 19183 178369 477427 259587 22926 27877 3677 22891 6076 65880 12235 8635 233932 204736 14667 40413 28819 122935 162873 23121 203531 121013 28077 90418 112066 21871 11618 106814 16084 157497 88294 27693 30963 16788 177141 19022 39142 102875 35910 32304 73069 164565 186968 15977 520911 54045 17568 8726 47409 19162 16186 599394 178274 21287 91930 143331 523933 264217 123989 11601 75963 133750 41929 112482 78550 65216 7114 103148 161339 190200 10016 45576 287560 12610 14013 44584 18086 80461 2-aminoheptanoate 468347 799978 127883 282583 1332099 290648 342654 273985 495641 1547683 161234 287379 1807376 118205 164109 108489 957059 269019 320079 8018410 94428 6777756 3274205 931063 94825 668332 1496471 296562 204441 1719620 2344204 863984 1577699 788103 126011 3039433 408132 485667 5042303 59145 253025 402736 40992 166422 1258021 400661 435953 6834751 817248 116025 865543 864720 612971 91583 2-hydroxy-3-methylbutyrate/hydroxyisovalerate 857393 266904 147512 396251 2700835 1513853 214089 88589 187973 272063 1554558 156120 136553 344392 505335 916905 845518 184191 51314 53066 110950 127130 157336 68685 87738 282260 429499 155176 580995 669957 603692 642181 204890 1392880 744905 203867 359202 377493 86895 30803 1931246 434487 202102 716527 91069 325081 56143 829022 394090 453952 36236 461624 55272 667890 371181 145825 246491 775013 1065240 39938 29668 143281 87065 57233 603004 224448 459529 371619 83360 639030 1600805 306282 85744 198931 267415 1589988 201640 493321 62762 387757 517396 963830 42995 321416 248674 61007 105314 195757 351221 581558 2-hydroxy-3-methylpentanoate/hydroxyisocaproate 826610 376702 159027 1459057 6146744 3413054 441964 353520 733667 592225 3813579 204768 102917 443741 1200632 2965034 1984601 409877 67666 70319 108871 160976 317616 52334 68017 854516 1370539 218450 1146360 526452 1642072 1639665 334305 5677561 1702438 777714 546312 1172492 240309 52349 4193382 645918 321729 1665532 164062 734873 107056 1710927 1817551 858229 34552 1363801 189668 1012538 722370 236241 390208 1936993 3045936 45334 23332 208490 152472 158507 1061601 570208 1107904 720738 152916 2052604 2974433 2661107 188745 335871 1046773 3265303 347150 1488221 91736 973084 1118522 4910988 5748 353341 395904 115538 209284 353442 1241564 1872865 2-hydroxyglutarate 291422728 80833722 159293247 181722504 527846552 340980123 76333766 56976446 40481445 40137195 255761929 67367444 100289955 67819547 48644251 44881658 145626076 51275511 35979574 30723570 86826359 159339308 68226145 42117227 37436077 113152539 55429494 143471877 152208584 364170208 181206281 211993428 435147410 295126638 179580644 73959697 255817312 146457621 72241805 24358468 57365421 41713342 69628891 164835458 66860192 96224656 35468864 99239663 20104853 262006762 29653915 171502124 85454784 110374367 46278848 53381408 101129082 220525125 117488887 23763628 54935827 73177362 28870067 32820598 172304497 162892380 109425279 96175484 37088041 29794530 63124945 23668095 70058153 29871713 37968685 11707390 150285035 33577807 52175420 31563653 185936463 102577601 94354894 20489674 156662910 41598091 63210025 77866243 29224250 12980522 233923076 2-isopropylmalate 88576771 266838328 174209500 2791531 2288378 1159525 3760801 710088 2266510 1452393 3153505 2180389 26902885 168032075 36294665 5233611 3214604 3219824 1963884 8332916 2856293 2460930 1595300 1507710 11866646 1933023 62213917 22383341 75711499 107404421 10837305 21054836 5414633 79545813 4350452 34529193 2022534 2419860 1053740 1852651 2459581 5121130 7724510 2555713 10750462 83613525 38749710 5203171 14559425 7560442 18994112 16454741 21825574 2569966 3243425 2993217 19342664 3615160 2447642 3804545 1666175 5274483 5991757 3912192 26296449 1908535 1496132 6277960 2675905 16701272 16485983 4893064 22865804 11021315 6954848 3611007 36849194 9394991 2847342 2175734 3099346 3033412 3373922 3-3-hydroxyphenylpropionate 47330449 129853726 55055099 12470513 1337372 998925 186134769 248398 507382 6628999 1866404 513312 12661792 69059087 25606018 8323212 2717568 30652726 1096257 24897561 50149729 91030287 80647724 254164375 121373307 504642981 106031187 11474200 44278969 36686690 6660435 27254342 3271359 21862778 120819295 8864725 13374414 2261228 43884268 28615062 29986258 14425288 43900078 51346010 18263795 24949018 6664991 63730018 53763665 22295886 5150360 74831560 11559472 69529327 9711399 17707251 10817810 18360455 19730431 1489609 24546285 155832454 34766296 4638467 44662440 40616293 25590635 3358478 128923398 82733905 513740 6644429 15562921 41032387 61442991 2000488 280200 1958048 3-hydroxykynurenate 1498427 639136 615241 67589 764988 1303666 829051 862977 783243 889307 1627779 1359449 2328476 2472704 1580700 570357 734331 528062 757545 1563344 4836221 1350780 249157 1276769 1887447 3009459 966915 1333337 682981 1231170 447994 819611 1020347 194244 4190737 8053037 1855055 5418388 8224 10736 559413 597236 6126446 3485865 371647 6799915 729499 13484 98936 48938 457245 1926994 15452 3-methyladipate/pimelate 4561918 10722116 5840590 1816505 10087186 13784790 37000706 2126752 2735291 4280925 81210201 140610874 118958733 50475227 10985853 2484339 210777664 20047712 26763161 36549523 2556525 38294741 13735047 51367828 34911116 4841117 4952071 26247891 20157887 44976042 75620083 11892351 114359197 5831486 123911831 5216390 37243152 5808365 62357893 20975145 5095592 4644999 28231687 4212606 41263698 102898876 75535797 5113573 5544267 5245314 12645498 21215984 8220716 15650405 7406929 25239590 24534100 47486768 12229414 5937112 8737663 58445455 21517546 40961488 4337924 5851841 43306061 4410577 5084494 6261707 5754080 5431756 76857761 8521984 5157164 4688412 3940505 15338210 6258602 15413272 60531142 18925411 6359647 5465196 5735962 14310947 27820281 47994662 3940781 3861996 4033588 3-phosphoglycerate 290581 4-hydroxybenzaldehyde 72022328 172504023 55933286 10813274 925852434 65436593 28550039 14511321 77070291 8898640 18225478 155905212 106316532 7631454 12756051 5346642 78118400 15776680 5205470 28435630 4961359 41166666 5160369 8033376 9171172 9318859 6317162 15790270 35198198 37608011 24340985 74228107 66814761 21451720 35495428 5417789 3503279 11409359 42911045 15758016 23642810 17892867 18367965 11859521 285487222 130301331 21040733 13262945 2985200 17194978 14271788 14476499 17985896 6780465 27490739 28854410 14690754 211865747 82272909 12335612 21175629 11653636 93782243 47376094 13435345 8221318 36729203 62984585 6382788 5961505 30939774 3237283 32970893 26953684 5419686 11876974 22894770 8276965 7451983 4802726 233965366 128556015 51430089 3628603 10344898 24042431 32204577 30087644 14420211 40182085 12545501 4-hydroxybenzeneacetonitrile 1734221 54054 266747 222731 528846 1354043 1416018 383552 227272 81302 585528 115067 1570830 660098 113028 507125 187834 28214 76323 388615 30117 328633 91370 854543 115480 73262 179672 65358 916970 760624 69136 153516 966056 341841 190544 95698 182271 347159 53773 134972 81508 92550 359012 83324 59962 55357 32174 739396 489121 735785 4-pyridoxate 467237 1059651 712918 30697 252925 284696 1131451 45454 83659 202198 1120849 2277533 1095163 903024 326084 71814 13952 709643 539901 614831 97566 369574 211237 599909 708645 292385 122502 604825 704936 939956 755586 778925 830474 1021955 1233799 140619 206538 34417 539454 368993 58001 40991 1060215 367402 1034456 1104271 373957 244354 158797 336711 339540 409481 415061 1420799 58837 386007 453886 513252 328970 142107 333290 1028902 675450 1022107 141911 378150 717237 425150 320178 129874 87156 212880 729936 214542 129630 228066 207644 148042 327787 797198 388984 97923 299156 216602 167283 1114016 965774 97307 10105 109417 7-methylxanthine 442359 498172 632342 119280 430598 576065 468886 675575 340434 579204 919398 593852 59096 113249 384771 844031 176939 23292 1655187 219898 1583904 278592 730599 51282 1209107 146896 48308 77014 197524 458710 671997 371489 259069 617470 112878 1100139 413090 121301 36724 109191 103958 107661 2866447 66605 1185667 361909 180580 179648 50381 97319 550342 2763789 730691 289746 226975 259611 94936 613000 205424 257968 347586 67117 212865 450546 278861 631926 aconitate 1249165 299092 796055 369704 468887 969439 1516139 813246 688767 1283757 537518 247362 450491 884896 196385 149628 174487 445417 2522378 105416 352398 692597 305536 249757 312461 204477 127712 255210 593418 456986 133702 202363 344047 168214 664203 325532 454696 383953 607528 149554 245018 411737 166716 1197695 1391144 475577 437135 140687 352901 985588 1009017 663042 449296 414887 301083 409480 318721 295442 254287 667493 656213 336492 532767 1176199 446399 544016 286266 397207 13604116 643443 400445 285731 352297 3996914 1078645 444644 adenine 3289034 9228055 5579726 10374780 2456865 1816830 6943488 693372 1087432 2507294 5155895 41406339 5750562 1849460 5789434 4899530 1934833 2396470 3856977 3060729 9502133 4822722 14389974 9677939 9810311 1192794 5780828 13199974 13798936 8917690 11595551 10434293 499060 7114153 2546835 2268586 5612232 12204101 740282 7588491 3906289 2350219 4522145 15723327 17342662 10817820 1363162 1301004 3153273 2968488 4458353 3368803 2588449 3140346 9508492 6451932 9867969 23365999 2391310 2721879 3712598 6592619 10532216 1331812 15211935 5717797 1831663 2463809 10736500 5411779 5526160 7675195 4543103 1047230 3207102 1026551 5665754 260238 1913887 13920553 3149565 6590299 3854823 12314709 6542348 2637208 456032 485606729 4083555 adipate/methylglutarate 2589724 15221284 4215870 2598887 128557998 11786046 18578394 40408272 1985962 4052778 49068195 43996691 20450193 21007418 3795879 1567776 58393516 16443916 11160770 15618506 1952321 11626143 4444230 47717460 18218819 3221586 2996159 10668810 13131913 17723469 19131833 11531300 45434267 4473117 39227403 2854279 10302840 4187237 20384422 54526408 3922549 2841256 9228338 3163727 37270532 57600960 18022069 4143525 65684848 4302708 7230645 12745323 5479720 7630194 3954942 17063167 15542291 34707556 8018696 9327056 9666276 27487317 33525352 16762682 3855312 4333204 15360791 3278733 3955979 3786331 3601104 3946608 26163908 5396743 2847754 2497906 4186625 6234398 3217315 5963364 27706232 11736609 29475889 4378399 3871642 10607960 98640086 19159904 2930417 2158296 2314428 adonitol/arabitol 19478 26705 9589 99771 38566 34795 50481 42006 33650 96526 201580 146309 91943 19787 63981 3201584 31399 97876 16778 12161 101407 15156 20961 35533 54195 236115 50776 42651 85921 38742 98250 74403 43702 382653 147014 281289 53919 25844 39460 12115 16595 3943 19586 14644 72992 20641 16762 71364 14058 266152 26392 80801 108102 148926 12754 18862 12959 69683 257471 153321 32241 55167 14918 13678 42240 192850 116614 83314 52393 32901 21819 14523 43475 21752 89993 78678 7677 30114 1335718 22150 37539 55307 738331 386482 38795 13485 49420 43067 56475 4026 174680 alpha-glycerophosphate 682155 100712 153927 26014 43269 25597 468493 84872 129086 478366 557269 155581 381366 391838 430968 348222 333003 556070 431959 21411 98743 131166 82601 98304 209220 35242 3168 109798 291939 88937 237354 95965 214217 376009 108921 57859 122572 5480 14944 340426 542610 14126 47695 400806 30335 739780 120527 44543 114771 42086 964031 1036253 97333 134730 178207 168889 55822 694606 1184814 530363 382743 21635 24615 556898 507058 591689 104036 75297 336302 2757964 70185 109675 420458 183130 459568 44241 17689020 1415703 alpha-hydroxybutyrate/beta-hydroxybutyrate/hydroxyisobutyrate 40563307 9178309 7586851 60991025 193466746 44367909 9406730 38423345 42467397 20553226 19221128 14586995 12531683 31534295 47819651 65076044 12292109 6994809 6121863 2703618 10475459 8902555 19964063 14254988 16000205 46822193 32433505 70735163 57817066 22522632 130844515 38068940 17565795 150520652 43961533 42496190 31319954 51773958 7440232 11733559 299969908 3991329 16262224 85547082 12369245 11044609 9515615 95028228 14460112 28482928 9883500 32806244 13430621 53858205 17609292 8087231 13609300 55821509 54879973 21065087 13726720 9726804 9571451 7089042 95616274 36828396 7814523 71282739 15792207 94458364 252839843 15860261 11934496 26363355 65434750 42960941 20594151 21890829 22780663 47669580 28415792 15882897 44094017 15526701 14869423 23275127 8388849 13884991 8423643 28317311 140492033 alpha-keto-beta-methylvalerate/alpha-ketoisocaproate 62409384 37489196 39812153 45859099 173446526 104768574 68874447 22525784 18871989 4788009 17802551 17970582 13498563 10261406 2322096 23371117 163959763 34874127 5289046 15261070 5534764 13334372 10758847 2697653 3065109 4497544 16242054 21151034 22942012 31597442 19780727 102888049 61557757 135868936 29611737 790530 8240948 10815165 31151143 23382749 52830328 15472663 12983378 3137722 69207510 54570011 10946581 1888977 1413399 12534888 2173137 41034226 3625012 1743279 15592807 16513951 12945148 105686577 14237861 5936998 3029787 4839863 28997063 12471860 12624838 11838216 21595925 13259598 17362702 2730367 43371031 1525755 13913624 9786514 4993788 5131137 36699741 4482800 15860869 1903942 51674147 21985778 37526327 2186923 12451042 3954356 13349325 7506357 6751331 3783938 30214925 alpha-ketoglutarate 14330495 6751377 6040807 15751910 68560361 25485736 8863518 5029853 4484003 2409273 4646671 2603614 2150140 2400358 1399562 3667540 22739520 3444960 2048929 1366492 1533254 3439932 1910151 1872135 2921988 3584099 6414646 7237414 6347477 4731351 27351827 8952335 35026225 8322923 1450871 3653714 10715418 4515140 7477311 8490662 2244260 3295208 2659662 14037240 5028449 2213062 2325556 625840 5928649 1912632 10869521 1913009 2208416 2470803 3416053 5880771 17044519 7134050 2812011 2881925 3454192 5078746 4535314 8192329 3973200 3732535 5866218 4300451 3332813 8444747 1167735 2097699 2336341 2201234 705309 6267189 2129062 5604188 2170204 8699551 3262620 8819508 1370448 2845410 1891859 3994109 2776340 2244913 1360918 9515987 alpha-ketoisovalerate 10637123 5515557 6479313 8545096 51637341 30034451 16324150 5654057 5251961 874346 3279772 3030605 4716007 3214854 5194536 52905802 10339450 2102223 2636505 1527701 3843757 3419290 1779317 3741822 5382633 7101527 6014027 5221146 27545521 13082754 32693514 7825264 2806379 3056291 6931415 5247137 12553878 3769315 3232442 19676655 14861658 2031833 1366907 3461500 9265974 1142922 5958283 3071555 4907512 27933521 5518934 2778511 2027179 8445916 4055329 5001228 4163104 6068378 5368593 5229448 13859430 3528890 4326534 2511057 2365533 12156688 3008800 6203912 18109846 5371123 16542491 4918783 4968871 2912312 4969791 1137038 9555874 anhydroDglucose 88238415 64087599 68505303 6961209 8736772 22872525 53558210 4618575 12635679 18536138 46303946 43139828 65499701 29603314 19447721 28382123 19595877 13861926 28426473 22598325 197991430 31570514 21850132 32461194 17491373 34362233 19744995 9450273 47749057 49566025 1909889 10711585 10201670 561922 4067398 28572378 3101922 20491736 3890067 3153531 4186007 103434937 2417276 19751262 60340977 2033667 11151907 2058373 2609417 31350990 14498687 14589982 39326794 11816522 33503799 41265962 167798489 3999886 1216250 10481740 27734205 61384556 80849536 606044 23630221 30923514 19908617 7029121 8346491 3106160 13142156 16182046 27747740 3669945 951707 10476797 2688722 30152331 49814882 10336312 191580 51953 9300791 46849458 26182145 26993077 81149233 314654 7399972 aspartate 1015343 2497032 1825129 513857 419622 1463058 1476555 285936 698992 850341 921727 2481603 2633508 1378372 679151 1277925 386278 862550 592226 1810181 194219 1563817 469492 842511 769866 185941 772941 1177056 548533 2322700 1565412 1352809 1435782 2392399 1201561 292321 1054491 1081913 2224456 888853 625738 332359 1128033 438438 2121650 1825117 726457 1099890 252848 1627586 670034 673118 1174686 429181 1090008 2172363 1226211 2687711 942041 2285284 757297 1216372 1700010 1312430 773130 948940 2109899 1075695 557974 578372 1656525 415799 1690121 645718 934158 421092 787438 567444 404217 1590165 508324 2558262 236960 262109 1515739 2450480 2872273 2831090 70209 1634240 butyrate 215025 657101 391215 46793 426290 663053 1338638 40787 252779 306493 810000 514815 505101 649964 704424 827669 217077 145109 483498 73565 252836 290387 900149 1182800 811205 119893 340753 634919 651609 330087 1494540 410640 105859 261153 1250482 18962 1579841 208796 257749 154733 890164 265149 336404 25958 344535 453393 107339 994720 371630 110100 587640 1669720 295186 2083993 688879 755095 485232 422489 494425 27289 208915 1245629 515847 276168 702619 1043893 371475 440654 386259 995466 534232 1079414 201629 862716 40094 28681 851153 1242380 459921 843779 486647 712725 385311 9415 932069 2018497 281837 352738 71176 101664 62456 chenodeoxycholate/deoxycholate 303468139 262002401 119232070 1361732 60380706 65247280 588158146 213140 5575885 21390744 305258885 361031341 254384426 29431720 41443002 19013488 20726640 43894213 83330336 4433943 26240660 83874054 93734545 99822205 93809392 399211232 171112092 266890843 659544199 21293865 67325421 89996740 34364226 1504499852 49210191 190021179 58123036 227038856 50482114 189000809 113016175 47304199 86917950 453447850 220990620 24906571 47711137 178992542 80841064 234727972 87233731 206965928 165730790 448294061 61792221 27615250 123373708 39985500 307301386 1225078521 374538518 232431346 18357229 91135845 673679220 990175727 297013624 355999506 173920988 141769448 300869865 171147474 68362374 95258923 545815248 388497329 323080422 879996767 1767358530 473174596 671563672 194987590 642996251 4512144653 766089392 574055695 104660976 182885213 4508201567 3143295319 499663241 citrate/isocitrate 6613836 2669017 7646683 29599355 5499078 16362250 4246494 2009031 7009977 3873768 2492036 1854114 4270982 9479368 28169070 26281692 1598526 2857647 10208356 8865507 19064287 23113624 8740252 3113790 4856000 3745259 410842 19557538 6555451 12038784 1755510 2812775 53769727 3005682 6951362 2542235 4850191 327803 15775119 5840947 291493 249543 2115189 4782731 2677113 1367919 1537075 5073896 1314404 6350471 2344707 4490117 10735603 26360142 1471855 9963011 10399460 2749087 7152465 3036458 832318 4005593 10253031 3905640 3646018 6496619 2064435 6614742 5123423 5137999 647847 3801338 6177847 975612 794793 5582048 3364788 3213904 1249238 1655645 18139468 1066984 4181589 231768 2105836 2602956 5493617 10563222 1431030 2238897 CMPF 1913018 2644693 3046112 123594 370259 199568 215785 3963143 4135839 2121663 2042101 641706 181820 119863 213793 414328 2965547 974445 7058418 5608334 24157317 6656793 2689936 7413681 5552428 6941022 1922882 855382 cystathionine 125497 177402 250168 96413 31638 cytidine 657283 98557 624540 1128774 215318 65575 73017 196193 dTMP 2433464 474033 21276 350899 117391 381910 387999 10818 21296 26831 45701 87179 64175 121592 36310 123172 14944 100356 46958 263858 11414 175353 135145 98484 51606 24026 53174 34112 101203 107951 24847 29168 57377 40075 35810 476296 33299 14337 66803 146349 71166 30796 58264 19754 751455 164262 25194 24088 42954 124374 215320 110779 94769 138813 69791 34403 93788 29407 56031 44696 102532 60615 17785 73466 648501 21484 24805 18850 229639 403991 65025 36475 231529 181823 225531 18501 141303 erythronate/threonate 24902028 48592638 21617344 77533981 51924051 26861526 10407225 21707542 8042279 32544542 22271818 60635373 102020721 18296418 17252209 33014227 12715340 2999920 7834173 29553792 38832127 86200834 29438305 3051806 1888048 13082024 25931065 21711442 15939075 23772485 11645681 17371414 19407089 44751511 29311668 9168825 26113932 15670636 28469775 11216878 6604148 5810494 20060871 6040705 10983500 42678789 4592796 13765403 8527127 24959988 16164459 33839109 22123873 37360192 8055305 7509345 20898447 35399433 6412713 31772344 12284979 10046749 15238761 28960497 14337456 22426798 31499524 21626781 13069378 16495392 25373355 15283951 42089670 13584081 29533427 2341167 4119137 31471841 56010261 33166013 61183253 13789797 8304006 2875912 44284956 41494637 25901412 19736038 36725868 3423505 9270469 fructose/glucose/galactose 163613780 156280051 116388041 92050151 93202542 92455177 176960194 15361163 49947831 143943226 92901785 60528513 102752199 116714445 124876410 122324924 49667182 39855216 157874911 79792256 42488640 171746758 76424689 126785416 84120441 68910520 1536882 156136910 143052162 294299978 280293963 53675234 76865821 10157160 137898802 40360801 245982498 64403652 44037485 633774 133079853 23912066 33204254 27002339 68267550 273433894 46157306 34735396 95084469 163516549 36145935 145842522 4105732 222834989 167251167 60218081 78498752 132717111 42757446 204607593 204133392 326941037 192084659 58459294 29836173 190128853 36283611 90689879 114254995 1363712 18069695 41142418 2849842 189591424 53072564 81431351 10670750 374943 130092922 67359213 81416945 fumarate/maleate 649859 311441 397468 770414 640449 907468 663366 296145 915661 206651 404970 283375 539327 798376 400545 608652 60752 362660 401169 901905 260851 1129731 550842 494078 578634 288657 555548 1117582 604966 111149 527439 411429 311370 1558871 778906 98837 871844 726112 675051 549632 902223 707641 704595 363649 569709 950642 644385 298373 105621 696392 398473 706990 295873 698391 876873 255673 781625 353262 91376 500567 508418 674380 349960 911772 687599 761634 320831 698337 131692 160205 907267 132408 696651 632484 502764 24809 118600 558385 986535 381515 913391 571902 1014422 40136 486407 1020778 652405 494033 261257 79661 714147 gentisate 1102639 3365753 846669 437343 827962 493396 10122657 46063 485277 3347186 674749 1371777 1694111 1932318 2166402 952628 355517 430839 718363 222254 8995043 606437 2961254 2794214 1847701 1930364 736445 2963186 3899164 3016792 1153511 2927622 1702557 2316355 5219310 337679 2040220 350534 1957930 394154 356178 458683 2258128 1286914 1080557 1276000 649126 686960 664127 7918062 731455 1499249 1144120 669464 309787 931113 367054 1475355 501414 5981503 2060512 552559 1770255 1031332 457073 2724797 3740909 1562708 991131 389400 675535 640563 1176302 1138498 2658519 8299366 618368 1650483 9759072 3076924 1089174 3436323 2415249 2300427 2564264 1444585 1758646 1219814 7442825 402181 2036122 glucuronate 29485000 29969279 92553782 5790268 11322514 18330460 98081133 27219165 15328947 22875076 65547627 89628825 117445937 28827265 17714445 20088195 4844773 217105422 25787284 6521544 13698304 37980090 30930699 30383573 28492617 57278176 70323847 49169756 52227719 127615975 79666320 39649348 34901163 28821401 41917673 25367926 23612941 11953307 31459519 34023213 60378883 53800174 26973154 22010904 7169230 58474584 14841004 42161867 26765689 14790086 29022424 47966527 36123498 79446864 14774914 45248416 22167734 44648012 48475225 36956370 79938782 17821008 51910360 44645551 20241746 17279829 42564521 10578659 46302166 22899513 43880431 45255460 38515553 20719474 24826217 15374484 57815268 40369547 41721348 7799497 10482913 26245230 48020930 54377901 57093067 2218974 72768979 glutamate 353988743 676504680 400295312 498554438 781419954 578346064 665253357 325579397 235602775 222836853 1009903043 781418128 697962542 435450562 143394451 449318486 553158329 314983204 230469408 526674123 54754233 591627505 251629120 318844006 312678590 184110413 27594242 367007483 715832046 675556364 2116872 3109445274 868852062 1091937813 121698887 868815205 82303332 4924997 2532891 18092446 187082227 444673755 1894218321 1513983266 516638720 424256219 760342249 237568247 1968853684 1712246350 168642167 159646838 498250444 1575942387 3747373 109786001 112618837 334209369 234458760 920066748 160858596 92933609 4147576 1722377192 607168244 2061669 37089756 12312590 6995616 171466219 846954901 26519990 85712596 674005609 570837396 199733453 69996357 584018910 76744090 459879858 440730 185019891 glycerate 21116 85582 52385 1056078 260061 369835 470340 65120 45016 22148 440937 109415 162761 47096 15152 289470 102022 16003 36467 46065 69552 172074 124764 28863 25467 19234 246018 35197 49688 121979 120163 158447 69248 225326 305301 76816 95267 219995 53243 14713 534841 40601 67743 38753 82541 60335 70086 29709 16381 224250 46930 66166 57709 33327 51154 50376 42925 118972 170383 122117 23273 29709 49523 34339 114556 40164 247157 23464 34711 67027 438046 21578 48959 77002 112381 3537 54281 67516 196293 34497 62936 164920 185801 21136 124128 64425 115294 108092 82131 9797 87800 glycocholate 254425 455972 117609 366571 430326 144833 827035 416017 657086 88026 670662 183910 267152 118104 35349 66088 709238 36148 686762 89273 75956 21920 71329 158644 179366 60917 88824 209450 180378 68631 85620 117537 135269 154170718 104239 82419 225301 108131 74891 424696 325376 128630 84676 81736 56716 67470 173300 74242 97178 113566 99081 111038 859190 40964 200409 146520 8185298 70929 83614 71255 55710 98925 157818 144166 899553 322349 127712 92360 101418 107215 109482 430348 59359175 48899 91479 147727 88947 69195 187694 234799 69093386 367038 114689 41427 78901 106309369 102483 254513 glycodeoxycholate/glycochenodeoxycholate 189264 863601 1600738 71009 457720 325251 1038981 765196 349821 529924 45159 321602 guanine 106467 812550 598510 247998 235689 1593303 1666674 5359636 18972038 1428561 409983 1554084 1273178 1361369 552887 3280690 652860 3759505 913831 4175422 2364945 1748981 10884996 2237164 2722486 2041255 13819162 140018 2302811 4300246 1984900 1122905 3208793 443382 5019296 542832 1552695 579049 1982258 1025722 2620285 2354613 267725 768863 710603 2119145 1056188 11806272 551412 2244783 556832 2317932 444379 1605994 3508096 546661 8147798 4142816 3768649 2602412 441108 541681 11762138 7780912 2115055 guanosine 549407 288084 183557 30511 748196 439590 485968 262492 677030 386464 622744 19758 851433 1600603 202475 44262 18328 150867 608520 1437052 671835 400929 724202 725665 130018 487729 3993476 349554 3032218 133894 2917925 432012 522913 1193688 487828 542837 171112 699625 4936716 90164 1169146 206700 93460 2255968 140448 172113 914485 789234 291360 1011552 1319693 159866 1394321 17239689 1413512 141165 693454 10462314 635598 820437 117637 83262 195711 75590 821898 860251 308009 271581 703759 1167430 167316 1442409 1738983 125632 479923 1598330 1231565 425128 759448 465073 664977 1066051 3989199 3262176 317992 hexose monophosphate 1132783 55775 320287 125101 310699 2190029 621049 140446 632597 1792019 222907 125247 569261 2010657 235752 199573 89087 157024 114371 272692 388023 67681 670535 65742 79023 244890 834139 274797 21189 181880 614793 842389 518516 13373487 217290 17887 46288 3542543 1914837 652362 197166 335881 110890 277361 741086 821496 2604337 495405 53143 1530386 3724953 582726 912807 88554 255807 1779102 203565 hippurate 1127728 1734169 943404 1391969 303693 279916 168893 253703 453287 2305345 2012948 917518 273229 103333 324456 992300 1239849 2100887 508529 1307069 202108 552368 426057 homovanillate 83288 16830 19253 101653 1044901 498840 125485 11211 18639 37152 470693 1763 7254 44224 9079 86852 252199 1631 6470 2107 17430 15340 77173 14428 31305 89174 30795 17988 23001 22094 62451 27953 10125 24039 46219 32853 17254 21338 7285 10286 47441 16352 5978 34237 5383 38053 7105 93821 2882 44871 4484 49999 29374 51239 20868 5484 12959 111882 10603 5585 6194 8429 7401 6386 29679 7522 30013 11203 14297 61110 99992 5440 7693 10627 36389 71287 11158 30458 8757 28324 37046 93869 4535 31895 5103 3404 3238 5327 1361 25195 hypoxanthine 269816 370015 410173 1249715 75013 505017 544734 99944 242556 119670 17995 790828 1279240 436468 273762 588089 9630 132105 224750 543787 75437 575355 225081 149333 155038 55015 819105 288845 454320 475035 548179 355199 651118 219773 173435 468627 571894 379251 231738 519025 666375 622161 71945 326499 265946 190426 336322 231970 569491 217832 421667 288881 296809 170423 221207 103005 145143 40337 358107 142801 561611 441024 590602 325303 324278 51780 316886 95215 611590 995553 277207 365411 230293 283833 168 389833 471170 170822 51841 524088 92194 645948 50523 180729 492922 540307 572413 287083 74593 480309 indole-3-propionate 49198 12959 33115 1688 6928 9577 25381 1328 588 488 16605 3113 7997 9345 54558 14460 1579 244 6449 291 882 8710 1426 3430 12201 1850 3466 35436 11024 11334 25774 8134 2696 231 47407 1039 5640 1048 4532 3272 2840 785 6952 10344 3609 14041 1120 4556 2400 485 5448 8551 1826 5065 2447 4757 5550 19024 2928 138 5114 44589 13093 8206 5976 7440 10742 4363 905 11796 11026 10712 8548 7661 295 349 2605 28024 892 9068 11991 11024 5171 162 5497 15057 2744 3703 16 1019 270 indolelactate 8003982 120724 448064 1636716 8623776 3064136 1201466 95952 633038 872280 4790037 1441730 951866 1487914 49375 1123270 909624 4154786 1196019 1450558 368589 274903 1290207 437770 76066 762675 698162 1003950 340698 226753 137159 47679 1223127 95684 108153 4424081 134317 329094 49585 2003285 54204 2196424 35977 1310288 1762301 2220311 139807 1407495 142617 162446 16512 204647 83774 21126 954331 1261563 403340 524318 91132 316837 2876746 75688 127773 94612 469419 38336 443204 420984 655766 60758 660221 488631 1366719 165869 1016774 119101 33597 438394 79656 465299 indoxylsulfate 996720 753092 51438 inosine 940423 732298 271395 234889 2112789 941124 3021969 655225 2767873 714590 3546916 1217317 8565213 348394 419908 384391 1143683 1198667 5636792 1785827 772237 1732709 9755671 194736 892180 7513599 3109141 9751965 836537 6596316 1133764 589430 2429395 9183010 385650 7640037 1826967 6387791 10442629 266911 1735147 723322 1095577 25829721 1362626 893750 4056218 1718288 690094 1947127 1121829 242363 2186184 22286622 9725242 2905308 4546013 15388831 2221537 6538507 280455 934357 286844 826720 5886371 2693797 1642731 763956 5607698 5489795 7150770 3735344 4247889 262982 680616 3230503 10036637 2817686 1413078 1176920 1740145 3159199 10758739 2455806 2251561 inositol 34074883 18687220 11462867 12461175 26121978 25820748 10636482 12219438 21140955 18291914 30207061 5924086 14623326 39698902 21700731 9253822 9485143 6121164 102963779 27826333 15950126 13883920 16842680 130461475 23611807 125583061 46322763 25727872 30911713 25558992 12441196 39325223 5530984 12739109 4237991 81684922 35480705 5123126 22475143 90140874 10478152 7399729 11523906 458247847 104655238 14290672 34977149 18035646 28831126 7460964 71632832 2628774 9637776 35917482 114714896 14432498 5673266 37227224 9093784 77357454 30821017 16573883 13721422 81475873 11363560 57613280 isovalerate/valerate/methylbutyrate 59453946 294249428 143231031 12203987 140678258 244914107 169300149 10036850 28269718 23881041 257313587 194527861 51776794 44711070 52466136 55858362 180907851 59338351 41080188 39125840 2404501 53038555 21925076 233584616 145319790 8286713 14717782 49568787 135570566 138633224 337502952 134167774 38284625 7630526 343025736 2440656 44207154 32760568 107560062 112521836 109936419 60285354 51580051 1072730 164647306 157658390 32280844 53395948 3333210 47574782 87251682 213461536 91549673 13526825 60488970 203450460 144085722 197999227 30832580 652358 62376068 372871073 167603527 87620014 102932082 163495879 127251512 52392459 38605962 35380064 30970946 21160289 79272689 87977800 8146058 1153582 303215654 29658824 9392878 51838964 188760398 116318428 123465639 613888 7499829 345717517 69802020 136009172 3312319 6835082 1418164 lactate 209783 160942 76581 6464220 956797 1581548 185089 1994110 1250211 1570658 254662 119535 95554 219120 539601 990904 93233 117788 484302 85841 1056021 90781 983495 89117 62389 1306652 4520708 379420 686334 423920 741655 575797 312131 8268374 947507 3877928 561583 4460195 290511 124888 4334602 608475 242424 1430852 462992 501977 476899 2282266 937355 717943 309372 1080005 336119 1251986 578526 246822 382036 564137 322721 5379547 153303 170465 348015 368210 900053 879152 255347 1438020 762900 3615236 5966075 682064 313485 521265 4652406 2183168 326186 1008393 3692066 412709 365255 468141 1021259 1639282 1322260 662590 218603 253127 2468320 1981587 1737862 lithocholate 1286457 4946734 3313303 3035499 3193788 8749073 43881 31570 9996722 6928449 3300793 244090 2576971 5257552 3423478 668723 345 2119651 909667 3615382 3061288 27364 240106 269478 4372777 822203 848540 2831193 1468937 5670854 1882 221150 1292178 1883269 66301 137329 1811196 3346172 5320103 329374 272324 987207 3160609 2882205 1242836 476168 3165048 3010380 18041729 1564965 9270806 4383068 2868990 5595 3649760 89 190015 250845 4027 2370594 2359723 581365 429082 2966301 12401636 1565524 460741 2240535 3253926 3968647 37704 1418 malate 2611397 1239214 1598727 3097003 2569081 3626410 2630831 1195795 3709362 806751 1633585 1132038 2152344 3199588 1610980 2494971 193491 1455849 1595438 3609362 1047485 4516104 2203516 1967725 2327969 1158251 2241282 4481103 2439970 439386 2160969 1676456 1255174 6240384 3181072 389836 3439062 2878552 2693404 2161011 3535096 2808168 2757378 1442332 2250954 3804620 2564796 1187516 425810 2801531 1610474 2873868 1230757 2840764 3567584 1023106 3238634 1476147 382331 2024650 2075189 2708794 1385466 3556728 2733547 3055786 1283812 2786562 510505 629509 3599900 520833 2771012 2550140 1983862 90822 492654 2347853 4144392 1633111 3679180 2333737 4134845 128733 1973968 4038633 2567030 1936202 1011384 322123 2818885 malonate 32204491 24982443 8892236 2400332 2260714 2346165 11581351 1386374 3971020 6601941 1492502 2334679 4569459 8677295 7058421 12661331 3724027 1418906 1404959 1725776 3272743 3306733 31203599 23861360 34217343 13148457 1871392 9468103 3345107 8376726 14303121 3204328 1845820 2220222 10991571 11601917 34709492 3366186 2775024 1863383 2312089 1790906 3964441 4553904 25740733 9804834 2073582 15367785 2506822 14348927 7356157 3416810 7283631 4199505 6481130 2046663 1579118 3041525 17572017 7993071 2599711 3613108 1497446 2304078 47866742 21750179 4675166 14680342 2878795 4100219 5004982 7643746 1779092 6441615 1334407 1045071 1093384 26425391 13416741 25778697 3181779 2318189 16270287 1001779 22189914 10621843 1481302 1372718 4342503 2149750 18618491 mesaconate 75764550 19033126 13573269 83451633 247992275 155687439 18240288 18669549 10004196 7116868 108013343 18213414 30101104 17153174 7543727 15500143 57400951 16637395 9691913 6716899 9092952 59948065 14285642 8881887 7708987 N-acetylglutamate 14469716 31576712 15858481 7641723 21988836 29123678 27928086 7966923 5263148 9879339 68665285 45196546 47548051 21549806 18726577 13212391 11003207 19559315 17322099 13062505 16766218 62624132 14308303 17840332 19658559 45925355 7495552 12453322 22088738 44804434 86779710 31159538 29855823 46674615 97351773 3175783 8333876 11846144 15329922 22601944 2726094 2605631 11893957 46175797 26034797 24526819 22343882 24106879 2307140 26479621 16396122 29128012 15671201 11266808 18377192 42192249 25759194 60201311 22901300 3873967 19179181 36778971 30537915 14180353 17511124 12610016 22300570 20584592 2561693 9653832 15614378 6309362 32114472 8253952 15633734 1089290 10086638 12076634 14171934 17417229 28512656 18546868 20536145 1839819 12448021 16054447 21090358 29531186 6122021 1716811 10523424 Ne-Ne dimethyllysine 87084 2161409 884678 607320 386940 201104 936107 205582 882218 801067 2768006 195581 188599 1138996 950951 2960129 1183595 1187868 8544989 710373 2653000 294554 3560578 112327 10835954 5378019 1228663 1367245 1718844 291087 409257 1086550 510337 1882788 560068 646475 4651510 1687521 7072163 2464017 632930 385714 930235 3341692 8592987 3122113 1576278 2419022 5455790 328108 1608011 3043885 13331663 192603 4524434 1646854 2084194 384543 3609395 nicotinate 15505382 14111755 19421851 5175593 10563005 13991776 30157294 2018612 2733277 5714210 23043334 13552720 30911232 28448515 10134933 16107023 6337716 9327940 17374200 11118079 9973199 14206006 15650356 17199235 22177889 5466631 6384194 17543530 23492800 43207019 50142481 29774077 12399282 6340041 53110820 2151657 22422171 5811078 10411139 3879705 5698958 7215370 15262592 3678689 12000154 8984743 11008874 11718109 7495442 17376001 17196018 33383332 7325410 13474956 14189761 16792762 15749049 21632975 17581600 276720 20953568 11184538 16079002 8594531 12703393 33126041 14865718 9107625 8231166 12568129 8364079 15005022 16907454 19322836 2100383 5320432 19807218 5008870 24638920 10201083 25987929 14123033 11594599 17401930 19871863 20067065 1446092 3427405 4045973 orotate 22453 128315 27863 172322 263462 354087 897074 3635 14128 13472 313970 215581 65730 129642 22630 72105 515346 101807 69998 706764 51328 662931 74928 110346 88746 29050 37461 246067 68074 20607 255101 148587 65916 2045020 632855 731257 138394 20820 310701 89441 37930 40084 25418 90467 974996 73416 19143 121848 11170 19980 123101 157504 17950 318607 188232 30621 142569 205325 6734 48337 97329 216737 133606 201057 44030 47233 363464 274014 33926 156817 172215 39499 263905 42271 11056 926 26577 138075 148136 50862 163631 252261 44724 10174 44711 107223 336218 251435 399971 7348 374060 oxalate 923321 632760 661950 1203032 1322302 1588382 960259 949144 3254972 6991050 591410 625627 875327 3152683 7013981 2628266 358111 499080 2282491 1283370 2898099 2261095 1321004 2648533 2741178 4283878 3504196 3737305 5515487 2169209 4912416 6091828 1493792 2692453 2501580 1385682 1283329 5067618 1812481 1588223 3449860 5770353 2042155 1042971 3059490 6848012 3331432 3645347 2977472 3330659 4397280 3649996 824712 2680175 3674001 3285847 4903842 1871953 12677589 7856273 2489647 2155487 644856 2824913 3125039 4918562 1558963 1925598 2826559 3302095 4356701 2981779 1363743 4158734 2429241 356720 1693221 4394996 1562812 2688846 1649055 3105399 4072604 3271243 863761 6023417 1463054 1245461 1973394 261126 1682714 pantothenate 1157839 1789251 1568595 203917 1323933 1181217 1429602 176005 224995 338587 996839 651673 937547 700141 269121 527987 556187 194580 359757 239209 253403 288306 581017 328605 671867 214680 250195 588718 348039 2863537 1908290 336971 405170 581411 1586188 95980 1247608 225957 405610 210083 316324 177156 417328 150755 1512643 538723 1007051 350270 210280 2229232 546606 1734213 368617 551370 594235 837099 1956571 804241 491698 40227 622391 808539 863198 363245 485049 573475 880855 743297 475800 396748 670240 443408 861082 697405 93408 1078 185993 730427 246761 767130 1037297 667172 1348465 74518 324925 753233 571508 753148 84027 32979 133937 pentose monophosphate 485863 265014 527375 38508 117086 253726 94121 163567 70958 82644 173376 169550 201901 271194 142738 19430 42158 18606 1247513 51554 25587 19258 23072 12889 47808 92333 55926 53761 41501 17673 698740 444559 45394 35957 69615 138385 48252 172384 14455 616902 30251 249451 265802 71432 126899 6150972 56423 phenylacetate 2529623 8310588 4121624 2973725 5397430 5609755 1034510 924804 619536 10192499 6314856 2879122 1674040 1341366 1124722 8065764 2260963 1758033 1152492 2534367 509117 11258707 6505437 289297 1856455 18603308 2288539 18301219 12438866 25124101 2006896 831392 8879396 3951427 703271 17230575 20548974 534354 1158186 2687131 5248484 8194976 3200934 759089 4108636 7018547 6519904 23702691 837824 1231232 10310508 7712967 2773227 4091762 20329901 1628116 1322122 6142079 1305728 1204491 1132680 6706333 11007371 2121759 445792 551607 29243022 10093944 6423039 31457419 4864821 5223426 358489 phenyllactate 26213472 20792077 14172175 42656582 259017555 136906014 34688549 4109259 9308183 33584969 159800424 4784971 6477475 5904725 21082763 39953130 78762496 11906047 4496717 13670149 4031541 8928313 25679055 6551652 12215128 64811825 36887862 28209428 18470799 22931859 63042206 42338871 8933655 110881992 65079198 82448766 17026192 24847432 14310670 23327992 55312712 15669735 3302422 40987060 8146144 47148730 3872572 34911732 2491240 40615232 4206201 41174225 11765723 41867174 26045829 2774445 5728328 104730248 20817273 1677594 1707386 8104655 5933371 3807171 25982529 16259445 40549133 22239557 5941577 54291176 99356805 4605874 5232868 12789247 54790762 199556 70949598 10244722 48857049 3498585 51094068 50990846 76147398 972144 13188964 9133705 3536414 4963833 4347957 8672094 81777709 propionate 21740392 42554868 33230769 13115463 25808515 27847336 36459947 5325095 5127826 10268493 32887819 18863147 28196540 50810645 83278702 48379641 9904904 9470775 17876377 9656433 12152664 20893645 20509072 41144142 36479474 5443954 6164546 28978490 66104538 36477911 70438014 25492567 9387394 5000699 43734533 3162626 70006772 8595195 19823679 13460654 60039542 33268241 51371084 8815561 12910267 23182633 6855786 39350516 10756799 37439623 30424654 52421860 32751507 21204012 29120679 38425256 24900255 30643309 29225257 23167904 64039178 31267187 23868036 26634224 83557382 17862925 7194052 7994728 28998232 37407981 12888202 17315016 19797888 2432940 797789 44590752 37662151 38075067 35376568 44377004 24868437 63924795 18024084 62024123 26428497 24142512 1798269 6654786 105532818 pseudouridine 42652 205691 46267 373111 663879 416297 363874 464935 29813 303784 535702 462736 454154 272145 212601 219495 431484 228880 102211 269429 80439 331338 75839 118005 127560 33223 387767 75756 195377 422116 610192 520344 322957 1440301 842981 40198 180787 146131 217301 115128 153658 93591 299253 18372 129609 338243 146077 140215 82336 305748 52883 900722 139624 751617 56083 87076 109661 624307 1940665 271271 179310 300371 275305 201027 216450 288174 372951 107600 83487 86019 584585 153442 572372 74286 305558 570441 568224 243246 538108 63084 474443 286909 229835 758563 94338 208835 361233 199801 393497 30149 252809 quinate 10643116 10953644 11586536 1114093 2187981 4300381 32981240 510677 3873649 8424582 7215934 3715477 4333118 32816819 11827411 16991798 10886752 986191 1471556 12439376 8198932 45016693 16290566 2439618 1907749 6298436 293509 7088235 223489448 13464110 1793770 1817167 11565614 2148421 702362 2103294 13140465 318926 393331 753954 10482639 2703909 6365188 850770 4146324 3632442 1047024 11041254 3564740 95342177 2695190 3968087 1293620 1116025 1361465 1401977 3240734 277462692 2134531 1959458 1255407 60038009 1858071 8420039 2011088 13112230 7756938 3276314 976293 113130202 2537772 1736154 6464225 111214 419736 2930984 6921009 42911020 357251692 8608915 4008552 4406912 12796536 11423067 4516525 2140895 186167437 482039 2867045 quinolinate 439250 215962 549746 168888 292940 21779 397138 195286 240363 622233 365278 376194 389468 445814 938330 304913 371226 603513 267398 248720 210304 791313 658588 584215 245054 682888 910251 1143243 1601723 1092709 1052096 1699776 608413 1551435 585456 202110 940955 589886 512681 758170 1455030 401198 436086 420423 549573 2703322 679656 1145127 1357941 941193 797801 891329 1938285 838780 453455 3561448 527323 469740 1001667 766962 566791 434265 751181 705683 795560 456221 57377 999958 2880247 1060980 494132 1185435 1656784 518686 421909 631657 852688 729143 1626187 4687095 498657 808980 604536 747007 986823 70585 710169 salicylurate 2434404 4359277 1084752 sebacate 2111116 2651112 5081161 436455 2419865 2607576 7790042 663037 751541 1041138 4732001 5358304 2053331 4652938 1321778 920769 38582750 7601813 4597638 1339226 1092290 6286672 1189170 2112707 4349948 1035389 1285503 1729451 4794956 2312528 9119083 17975155 4328170 1382507 12303480 1205908 1436331 1324561 4875792 2626514 1339863 1087961 2221037 1381188 6289867 13460648 4420212 1497000 1128194 1906130 3766669 5325892 2033023 2208686 1833942 2823022 3270510 6426465 2783349 1349719 5970760 5180766 1929693 3307218 1528563 2659630 4415938 1533673 1692560 2486096 1980352 1340989 12366048 2690948 1321851 1166859 2507976 3762487 969931 2108006 4921988 2433030 1340456 1166349 1402403 4187879 4519706 4498481 983689 693314 1208019 sorbitol 161527 89207 97737 1077352 221476 71901 141050 93632 48901 357054 283326 237600 152673 142990 219500 356189 76324 68607 1361040 95737 107428 180230 80215 75813 61570 218330 76083 100705 103652 494094 207992 162116 57329 574723 209405 361031 1320360 209495 203917 47508 42747 13331 39430 489790 201983 36203 99478 48359 54757 167299 356512 365817 70942 6364256 54468 63696 85952 62957 432791 14120963 83290 99727 118067 150512 158781 308078 96486 302761 223574 42312 40702 92032 118990 57325 966642 8518723 108447 55957 49129022 67703 233556 48345 816237 72026843 101203 97150 74174 57338 5557762 18730 10156070 suberate 3891503 3336103 5724381 1498847 2699308 2683290 5474272 1507572 1704080 2353897 10607536 8921668 5393673 5115395 2686961 2096922 25038023 5290523 4675305 3082325 1367745 3527306 2673587 3941266 3863272 1995642 2040828 2743834 4732037 3727647 16185982 6455815 8470872 2255286 16806237 4811941 2801311 2357924 5881986 3684101 2252957 1748516 3279102 2525273 6083680 7756457 5723324 2498043 2081442 2542425 3663693 4133787 2843909 3310075 2683040 3296515 4518478 5468208 5308109 2494523 6242815 4835554 2461131 4408639 1628985 3049029 4245638 1762110 2748838 3196663 2541398 2022784 7304396 2445682 1992041 1492891 2079379 3404791 2291979 3250654 7409052 2925667 4420893 1943565 2505330 5374133 3570859 4141291 1822058 1564132 1949730 succinate 247818405 240088406 145281549 697412847 495864821 329451039 410420523 1147483944 323051437 787619144 605780623 30298854 40337849 527668209 875104735 2168877653 159569230 138264507 98787905 141684003 121213026 110445212 270646295 115373815 228795423 696501637 1464548634 80390909 108478716 228235756 1210346284 482103181 217855319 1348791611 601422917 1363481437 168532682 660642873 167863122 86221227 392204603 582210201 149292760 162408111 314151832 269065444 127858993 636645827 2066988608 302639314 666082953 787280567 1666802301 439410277 1304492235 221234755 243926958 476966945 2113337575 76077247 132428620 173407047 148514408 129437671 1228894272 193036506 438360164 99020305 487784222 148787292 582137199 2240346389 168898534 1762301569 539208128 47268474 452566489 1019587967 512672016 1248733309 372986548 409128522 1242221176 36838338 1062534726 489693158 141212885 143173709 570388138 1068243698 511844219 sucrose/lactose/trehalose 92736513 74525795 123744935 14265338 37928168 17891768 43750183 664239 37531468 75987523 64407414 18875785 32770193 25756620 77807681 17466885 51358099 31641914 51532593 57358434 13399711 32273641 11038630 25192937 8166438 34507254 21289217 61200763 35412044 80260301 21786788 16759424 16594010 34377663 22874084 94628519 41233027 19687047 55309441 27680074 15396541 5719883 18288770 37800597 52754867 64029719 15685117 69978349 7068127 336565604 24404125 28757944 121362258 62871868 40321039 9634092 64920862 23755013 19701224 194265762 34317395 4888749 16826522 20817684 31201465 30709359 54652915 66771335 46817446 35476292 1464255 13504821 46351737 11827711 66080927 1081917 21402324 184600903 35640449 124772349 15014363 64326156 4707980 40392885 43973840 29425392 16772212 221999840 28815829 26025822 tartarate 2892292 608964 2269456 4191368 115091 124941 1243034 32182 10867343 74402 21513 122109 320785 2728090 18223887 1026424 32014 138535 81422 361258 1208310 3097221 6483561 69940 118582 847701 40473 7083533 3891216 615444 222598 305616 156711 110934 32324 19436177 64295 4945508 293173 38962 1383729 560866 1678102 216167 278345 319150 55194 2629971 579697 1040027 208901 189960 413317 501886 801966 285440 2569811 116407964 1120134 311155 412686 614780 51943 275826 922831 860934 341885 221719 234906 89285 202466 611272 1809918 322466 216863 1525943 274253 238425 31072121 389583 664074 635202 819225 1332429 505212 taurocholate 28195 27212 88923 53277 531679 139251 1034364 57001 84059 taurodeoxycholate/taurochenodeoxycholate 107557 137594 262627 201358 233979 32256 51967 243890 243871 147820 354806 598603 848072 737042 7144 207262 87062 504241 264293 117781 4190396 1475984 2396602 694176 327955 215584 522754 659834 2971640 476268 510015 161982 11769667 656470 358652 1262422 969085 1152108 393530 33086 14300 63459 445770 1283472 506688 74543491 112366 44410 215349 10140 497582 10014382 3539248 214129439 567099 tetrahydro-1-methyl-beta-carboline-3-carboxylate 693076 279789 1001175 145847 210770 810305 132414 883902 1441654 719298 479337 11475115 117699 446067 1409609 389429 1060148 42045 1255892 882709 720106 1654616 824139 3208299 2941762 234583 7386958 1164113 774467 67947 4907411 296627 28389057 2578718 779147 732298 2471955 1976011 367237 435257 278488 2001793 574373 857082 1578958 333880 8035479 136663 10673281 301484 186456 934303 10561538 1259416 942809 382812 1508167 317447 241058 253729 1166587 932195 1659812 326755 267084 1107131 2270130 544853 550987 440707 1609654 2535114 51675 threitol 320730 294276 961894 183192 519719 301030 571123 1141867 902190 234442 896147 628562 105376 4075192 307378 73860 71322 450475 355231 338564 545435 1886957 604607 949173 962914 91471 2161486 425017 107656 898439 517242 160137 131159 214321 48083 1516084 370729 432585 505501 21287107 33537 90504 122935 352938 11276087 743933 238142 340547 63247 1535585 164383 3736152 470253 1542588 897202 180774 38804 506123 29997 476537 358925 60708 1986968 179185 910625 372861 2781677 3692292 730776 97943 389693 118890 315520 89760 1081815 thymine 702683 1394282 1073024 3864745 3007462 1404992 1365456 275764 495072 820818 3105558 2214949 1454178 819661 234649 319429 1197014 967330 377668 1093354 112911 1190717 85309 285837 258075 94104 358070 569658 784231 1077723 1766218 1139794 2444514 1793742 2512862 1769665 1163193 39403 1145430 613281 1463289 1681854 829145 205338 826626 735105 539822 765492 246689 1096781 428138 1735919 672712 481134 116629 778374 556175 2102314 109888 1180900 199226 1592552 1151247 960066 830594 572068 1096957 678037 408150 314920 373302 225870 1815365 369086 205804 315419 3146845 361630 494869 515767 1587706 1353652 2020500 62050 261578 344959 1301860 1119952 1136253 86064 1349106 uracil 381030912 643402825 365322362 793418465 1026093417 606030960 731270013 175541531 292889638 311763755 938672758 1253933545 1168034685 661985452 201383302 240242358 439931051 444537590 491328644 754194290 90073718 694031721 161331922 300416883 353737602 64916456 380338401 312264409 607554932 810512879 995134295 676303849 968628216 781161331 1076991766 249200949 505012449 169895432 619518414 344166610 511783771 492837431 793058662 74284940 564193470 429503859 456222820 411009760 204479585 784494935 277674810 996221800 471763243 330922453 269561155 455115866 690170266 912571908 431385728 285496724 339090202 779185278 917459596 672694834 295457260 491164326 747368890 276682077 201260257 223287029 406955592 251178958 839698986 307210572 267717773 40884747 754386655 455721161 403541173 270501553 857078188 845127925 638434391 20484994 243471658 422893366 932069992 717572345 338325656 102664698 352538005 urate 70890 1110396 90747 122 2343105 94954 201511 610 46134 802890 3855592 1927548 558825 103164 10492 3096 1536047 887482 56673 680295 16011 287253 6465 399196 191702 180041 8521 62570 402470 325130 233361 106672 422568 842066 3390224 11284 54709 1138 888261 71413 832 1570 50379 31532 532805 1392410 973542 9704 16317 20835 34238 180256 92295 14690 504 428662 428070 3536360 2331056 53536 168900 103976 390938 372139 1761 259901 2185655 52863 30394 20002 593 22867 1364087 81079 329943 9962 135914 10496 60735 449748 1206186 3064396 5705 484411 358701 191 664557 1102798 884 73 104 uridine 67871 991563 471062 131891 338993 898539 681938 30091 105103 463138 906738 1046795 958180 413012 732023 70092 109405 353571 208581 142656 276016 911610 588614 559154 667388 73888 585528 109850 267037 2632088 890455 1584498 317987 802977 1152572 89200 552129 684188 211193 825954 440209 317985 1208573 105515 89626 670626 541498 201425 1221666 433206 257389 1036112 179748 252700 671844 644985 331287 1446367 4188662 1414232 455901 1054277 1825399 434779 663370 48282 220547 256254 63828 395738 906020 467232 595173 386769 466519 266560 710884 612364 771884 222207 115534 1000701 431377 438961 290114 347478 374202 526191 1255950 630877 511091 xanthine 167903415 484479438 328378350 881429396 1301024637 900975198 1086779301 236406521 303578396 419493546 594535497 738207513 502728716 463060175 201511861 507236460 327639359 474386041 201691747 884468811 123414776 653791470 251459985 244696103 405666062 73139869 466225180 253008586 616179235 498302536 1372433941 835192877 792396052 1827557 630411618 312442535 675194643 356742887 359185611 312744992 602123164 592031415 385364903 68188521 611301819 634710437 414816191 300800407 168825050 557575624 162609302 1152084514 250362839 277062521 288657962 535139009 313325696 467007273 351348559 172484301 268749401 977861099 648782625 589368067 248483793 417836015 385349189 218233317 134715514 453400282 708352005 283076382 641886679 435156443 486953859 68809940 658498013 481685948 249757545 340130836 625257568 176295132 395837813 29701211 185451917 440160169 555092084 640689006 425543603 92141837 354055012 xanthurenate 2673668 215304 4783576 717421 126578 919365 3818639 2033959 2960494 1880645 235593 3446218 2834843 3453126 486871 782937 1998110 1262884 864919 1201025 587693 2556112 3760177 763760 9415157 137787 2941715 990803 1838344 2968490 922897 3863823 2643579 2193332 2184865 1042070 1566431 1225704 5152317 2475892 748250 2363299 7292450 428844 703911 2213832 2443420 2852622 2581993 3443933 8253863 2165032 432058 990713 218485 3248727 836865 2158131 994035 3825755 xylose 13866959 45246283 18254204 25249432 33078625 26274135 67781479 7340862 16301494 24128745 31350423 54819986 71022614 48220471 24589085 26979742 14831830 28248268 25784899 50987002 50951832 88677718 25813361 25310937 33069524 8261642 28247083 41421763 56023416 57383072 50521808 47433122 72411841 44117786 67374537 4303589 16110788 50557317 22257971 21090890 21905772 83156202 4648682 45245753 46313421 25815110 29492622 19504729 24214000 73248821 29946314 24685661 50898012 32376849 46024525 16969481 5911166 38757128 52715408 58343934 19176517 40959306 63489161 10226669 16020014 35167793 36952573 40518898 30543709 15314885 1566895 5209364 41603214 32592760 56729937 43005490 18750135 29045405 79363661 48158341 10439146 1202634 9127508 1-3-7-trimethylurate 21459 21824 39762 3294 39053 183183 32664 2330 6656 7507 22154 26782 9872 24913 10343 763 649335 171930 126644 85343 6728 9126 3328 14089 10370 1186 54 18425 68087 44594 380 333 106976 36563 153845 623 26238 2546 74565 69184 1403 11902 3268 76618 110954 89821 2830 168 17433 18568 71388 25259 1023 170 99142 32654 83282 160 680 52643 68160 41855 37517 693 2174 53245 51732 39547 11257 54562 147385 6110 4956 28663 8885 1176 8469 65060 17307 215 1021 3036 57489 46527 2-(3-hydroxyphenyl)acetic acid (mHPAA) 200308 29927 88228 22851 6968 12974 111403 24258 25793 26179 25387 31161 162652 22638 39372 75903 4616 20851 21228 13015 7059 115730 7402 15898 12538 10893 18531 122894 13471 87628 6901 11871 16158 13374 14261 1695 11837 12804 13305 19091 104669 242989 66846 4459 17558 8694 27812 170558 6593 229215 100719 35209 127333 28859 47635 17590 23897 19448 29105 731 12415 10738 16741 52906 157942 275364 34485 80911 63291 42048 35579 11856 34320 115537 1643 63 47792 18918 43521 9168 22474 5419 251335 1679 4792 61971 16599 31340 1241 15761 4290 3-(3-hydroxyphenyl)propanoic acid (mHPPA) 375575 1061472 444525 100246 13147 8186 1540615 1791 4018 47892 16460 2538 95010 557699 196223 66778 22183 962 243677 5667 202695 408248 750261 645651 2107569 14333 10955 973864 4089041 854613 90847 356023 291939 1549 52151 92 216151 25364 6306 174540 972681 69759 104191 17523 351163 2447 228346 237158 16612 113614 351394 407971 143491 198418 52425 505911 434738 180595 42960 616210 91574 567530 75646 144335 86750 147039 158324 11339 195530 1251551 280080 36106 359807 159 317072 199935 26207 1021364 666776 3245 52986 124209 326682 490713 13936 2190 14870 2707 3-hydroxymethylglutarate 803465 543418 627121 52718 69254 204545 450601 34542 103267 146800 367231 343584 532747 242680 156534 220294 164904 108923 240569 178414 1549066 247930 168836 282922 139562 37925 12836 400654 67584 1382173 58690 92635 622396 9162 134656 12924 1056292 13495 36595 47521 13647 13130 139014 24385 51164 179968 120705 125387 14712 79685 29857 71381 89138 160795 16879 57863 31397 119466 55990 23510 76845 42722 22969 52331 118924 101156 48348 106033 32430 31276 14132 54461 51244 24200 11441 1431 51092 267570 32159 53146 58406 90472 24079 9222 257643 107797 28108 28799 13766 10847 15207 3-methylglutaconate 9731 19784 20799 926 5647 5989 7219 635 2442 3092 15508 18705 19659 11262 7079 1649 17677 7843 24075 10143 8134 78395 6320 17466 7351 19104 10008 17177 20311 23021 23224 21839 17220 16727 25897 15526 27406 15754 18513 9380 12336 12921 20798 11394 22042 20650 13592 13531 10384 17626 13660 26002 8524 15926 14227 14627 13512 19659 38603 46153 7748 11098 5253 21001 21568 29876 11837 17195 27172 12576 17768 25614 17491 10796 16826 19172 5524 24912 30264 25251 65855 44860 7501 5192 17805 27665 15686 20120 24487 17306 18950 4-methylcatechol 5539 10374 6231 7117 3229 35902 1459 802 868 8644 5245 2728 19977 12791 414 9554 10148 7525 3694 6209 10323 30133 42520 19455 1363 490 10803 23378 3750 7498 4948 9689 785 10104 1199 2843 803 13006 4286 314 120 11232 2143 6047 2996 3306 2810 332 1964 2732 18633 59096 4017 1691 12018 12640 5626 1184 226 3905 39039 1167 16645 1644 2221 10183 1448 1429 1697 438 1246 6749 1368 208 197 3897 22045 2588 12866 19166 31181 2166 1382 2773 7365 9446 157 651 2384 4-nitrophenol 38011 53956 73519 829 10041 13998 5017 325 6236 4092 14922 28592 22417 94229 14356 13579 4148 13236 65982 5293 9752 88238 3586 3726 1336 14764 3763 39332 6064 130495 79347 3051214 98567 6623 19689 4066 20310 6386 3475 56972 9880 9211 19286 887929 94868 12871 65397 13500 4020 22840 10429 3840 39134 3934 4773 36858 7735 13163 8782 2808 166571 295439 32348 128915 5446 64217 391052 38776 34018 32405 2495 1210 60240 3006 2870 5627 38668 1412 954 13165 8964 27789 12931 5172 4118 43298 59025 13628 2022 3404 5193 5-acetylamino-6-amino-3-methyluracil 45072 32923 33003 34548 66775 46567 4536 18865 8840 32259 56228 9800 54660 8780 237 708523 350478 166626 455569 23543 7551 4282 63562 20477 62420 84 16071 46690 23370 162 660 156191 2479 255176 6301 10529 221951 103560 8609 1833 14378 66932 221368 17582 7119 585 12919 25569 294041 19607 3806 1283 58638 16937 53249 83390 78 20037 42505 5848 65517 1442 3114 18736 175657 81185 29047 9456 228363 103185 11941 2215 376 30777 4515 109598 126012 20722 71554 10594 24819 85 114 5-dodecenoate 228 854 464 1677 4828 1371 2413 149 436 642 3266 3327 1028 256 11830 2348 623 463 116 127 272 173 106 1224 3491 7069 601 1293 1013 550 4850 196 3478 1942 663 1123 742 1174 896 3669 1054 674 60 136 213 1689 913 1757 110 1697 402 277 566 302 306 835 333 104 1780 871 1886 476 965 1224 78 86 798 3867 829 2216 58 266 6906 289 3029 954 521 acesulfame 59 28512 49375 394 2481786 18909 458799 40003 9693 151 16 56 85 77 519978 46 22145 241256 55090 3146 761 58237 57 57034 90 165560 41990 259747 90 42690 289025 9038 6005 4704 12953 103216 235507 9791 7709 612843 736109 221 1143201 218533 6268 2704 257 2460 208054 27342 2412987 244656 560941 43327 199 4229 490 1107090 18235 94255 23956 acetylalanine 31686 53816 19789 97376 66642 63055 41359 37098 19344 33536 78164 34358 48589 38636 32774 99850 29953 8729 4787 13674 16541 27096 34517 25479 20217 71160 119127 93363 87871 59435 124715 142498 30261 439096 149623 142025 140633 160031 25121 6886 127059 66682 27392 209200 290828 204529 8921 128100 31757 200544 30838 89549 18145 125742 212481 27417 38042 219171 131637 298863 8766 14121 30681 28045 294100 232270 55089 44726 180156 158213 236720 105606 7558 36402 184810 74441 32156 94937 103554 16599 148361 109146 1635197 32724 41044 246996 19788 16845 254997 34666 407007 adipate 26445 114104 37309 22717 881225 95271 143501 278919 17909 33115 359868 333584 159968 159473 32032 13737 462702 132902 90330 111362 19520 86532 37121 352899 133891 25061 26380 81386 130832 161898 152486 93880 369608 38945 306271 23458 77331 33538 155240 411840 31845 21671 68398 27070 295251 416805 135151 31655 471066 33217 56993 98518 44149 56531 32591 131118 133289 260164 64732 73953 75573 203129 244790 135847 26726 37144 115609 27318 39346 36029 32870 29363 194055 41775 26404 5955 36128 49682 26574 48172 219255 92273 219465 43251 32367 81016 722690 149687 29075 20682 22733 caproate 105480 19249 17108 107693 438065 78787 42465 18458 135310 66614 106235 61123 78610 12545 33981 13716 19722 47421 224933 10621 4193 77187 13920 9793 8539 37023 9850 61412 37471 6599 969595 19059 11222 13361 1566238 12133 7458 34851 42386 53143 97006 78792 33399 4984 33284 23581 9794 46444 2562 4064 166482 356637 339836 6903 11444 131986 91635 116436 10844 6464 8892 1610174 33684 30891 4781 7405 21502 13465 4247 7843 213620 6428 115027 9070 7201 426443 241656 32148 3721 16652 217138 25745 9366 2037 3364 71668 9184 37247 23394 15812 7221 caprylate 10982 13075 11297 11053 49787 14687 14646 14535 13808 12077 12764 126323 12087 8534 57160 6141 8941 39345 10388 10543 7250 1510035 9282 7865 10606 2760 2622 3702 26875 3495 26465 3769 2718 3906 153012 2753 2935 3807 2280 3355 2865 2396 6811 3446 17599 10564 2750 7000 2221 1989 919351 6042 9049 7284 1829 3631 2365 3902 4919 2212 3509 16064 4046 4054 1655 2058 114327 2312 4441 877 470 1539 9828 4564 1114 52 2244 409460 723 4417 1500 2268 285 1913 2575 53218 1614 9169 15881 1008 736 fucose 153500 87140 80062 152688 60560 80939 75620 13007 80026 76118 101287 83065 48584 83887 81768 38530 47319 33508 51712 393751 34436 122095 42862 73802 63146 74746 114559 110335 94766 197885 124676 44126 166947 165282 172146 28762 145099 97821 208509 54357 15174 20604 68817 43063 180284 70747 43766 64385 33883 94660 56597 110155 84099 239950 35860 38863 116873 72224 84057 296988 783075 70055 101749 629864 76454 70923 67522 117360 91351 55351 54899 43452 75698 59084 102243 347234 23890 81304 1037920 89188 352807 36861 88729 949384 88127 110784 126711 125321 255565 46558 280078 Hydrocaffeic acid 34752 3389 26178 1394 156 86363 1513 28427 2945 42136 33637 183482 1618518 12873 929 2413 5677 4194 71779 1256 59307 50173 161491 203902 918 184358 76905 23613 40223 791 9360 467 42342 559 101127 471 9990 4375 167 542 1936164 6153 10888 1948 5083 197233 2955 165910 49881 1798241 37676 599651 5606 61240 29713 7165 3646 4275 50928 148747 3035 1204887 14628 53463 16859 7180 68803 12080 4271 3027610 55191 20438 1963 6622 7465 123357 2113 90280 40608 4191 2327 15 682554 8812 44767 43148 660 42 2185 hydrocinnamate 81320 31250 17940 159373 83623 256591 53745 3011 1777 423762 171583 441233 58036 130152 219751 153989 61982 39298 66076 352 5458 10903 161798 85990 592 21029 53537 103457 18218 1107364 5910 3492 107 1240058 78 77177 13528 133632 1450015 42910 138770 49759 70781 5750 134078 6301 37172 14960 85 25275 963420 11465 35720 56376 46300 82249 1022993 897038 59 18994 4050432 26614 16992 61257 69888 778042 21753 9073 97150 2476800 112937 325694 290030 64 546287 94209 1823 21695 359927 464778 150476 682 11923 491419 47910 288873 1585 218497 854 hydroxyphenylacetate 8456 9191 5727 1037 12016 3266 6695 416 2992 3006 3907 8751 6137 6870 2066 4123 1951 1707 1751 6282 2578 2666 3934 4312 304946 30659 168932 130560 10756 213562 122847 8574 42659 367948 226824 14124 7483 20478 38468 8363 47749 199304 36745 19578 40955 25951 11846 46161 30123 20286 21282 15349 3292 459581 48859 76667 2220 25186 40266 6354 73107 lactose 2322926 1852668 3073120 333586 934329 420619 1081188 9261 925113 1910440 1596318 447466 795712 624448 1953482 403213 1288042 783466 1277334 1423060 317697 775038 256940 615133 200695 871544 486791 1608615 777024 2096207 493467 381718 387710 767955 541920 2237668 1006226 444329 1395667 653058 336986 111077 374390 927132 1241515 1578752 361201 1730381 144297 8811442 566815 676525 3098087 1552609 990678 185232 1609635 554782 432439 4757552 810877 131452 378598 358236 733935 742396 1382527 1585907 1168414 857715 12723 285154 1182125 215153 1650008 1445 26336 490701 4537702 862332 3285939 335519 1551133 99413 995956 1026643 699041 353707 5727345 746105 608774 phenylacetylglutamine 2405 637 937 2176 233 1011 201 2049 3221 84994 362 1801 664 1262 1437 128 301 450 2704 277 445 34 saccharic Acid 2452 46 529 42 45 179 4168 390 13671 20757 113 74 69 343 307 449 4068 25 45 11 1460 4 1536 46 160 71 37 66 69 48 154 194 43 21 86 53 1052 143 234 32 298 23 4 40 28 183 4492 201 27 54 88 388 277 50 104 77 63 46 5 19 90 1391 71 249 7004 105 82 31 5693 1400 2380 69 73 70 1096 1212 saccharin 171271 453 955 469 785939 6479 10309 3941 1705 88 13572 26451 1430132 667375 617 232 16316 434 5453 98691 6277 162 289 2512 115 218058 7171 2657 12999 411 66 6509 850 470 2778 9510 3638 31 650 59809 9016 14002 2854 25855 3722 29 5083 21241 3483 3850 792514 537 6172 7083 649 1960 68 22845 8693 20607 17102 4077 8400 5910 29250 5984 983 245312 9313 16233 1671 143445 6981 1289 294 24326 56 2638 3127907 1883 3499263 26727 17250 96 798967 236 salicylate 109851 83644 27188 532 2364022 4344 23553 1340 9126 96129 3394 53380 73552 178554 243932 27980 3242 199905 25422 112054 26157 94970 13312 122049 173703 74397 5676 77747 17359 33520 10973 13853 83361 20661 19360 128396 4348 7468 32239 273821 10242 10523 148363 74004 17299 8599 51887 182040 90842 39718 129655 105257 191245 212757 8930 98773 132219 5308 306381 10465 245368 244857 69447 47653 48849 143734 224320 64861 31187 58945 8852 15723 93344 41196 5790 133754 13169 8605 61154 24043 14150 6498 10528 194604 1478977 39524 73180 3766 6249 14378 Urolithin A 6186 79726 3046 valerate/isovalerate 242501 1332418 657955 69839 640507 1094001 786900 60659 138923 103318 1167739 861446 233382 197588 208986 257570 778291 255758 182232 162160 19625 220423 97586 1023051 637003 38626 68225 229655 619401 634047 1536496 622385 175205 35671 1571953 12873 215802 155168 505125 514781 509570 283637 238584 4479 766795 731703 147451 243371 14899 220602 397122 995175 411694 63527 281996 924691 658585 908748 145317 3350 286883 1712865 784578 419364 479056 762109 584364 240282 181031 163591 143721 99114 365979 409395 34994 5095 1399585 139493 41439 236048 878445 545918 584798 4635 35009 1608009 328642 641055 14403 30727 6286 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Study_Compound_ID MZ RT HMDB_ID thymine-d4 QI21 129.0609 1.27 Internal Standard inosine-15N4 TF44 271.06 3.15 Internal Standard glycocholate-d4 TF35 468.33 3.69 Internal Standard 1-methylhistidine TF1 168.08 3.18 HMDB0000001 1-methylurate TF2 181.04 4.45 HMDB0003099 1-methylxanthine TF3 165.04 3.75 HMDB0010738 2-aminoadipate TF4 160.06 5 HMDB0000510 2-aminobutyrate QI1 102.0561 2.85 HMDB0000650 2-aminoheptanoate TF5 144.1 2.36 HMDB0094649 2-hydroxy-3-methylbutyrate/hydroxyisovalerate QI2 117.0559 3.4 HMDB0000407 2-hydroxy-3-methylpentanoate/hydroxyisocaproate QI3 131.0716 3.35 HMDB0000317 2-hydroxyglutarate TF6 147.03 6.58 HMDB0059655 2-isopropylmalate TF7 175.06 6.77 HMDB0000402 3-3-hydroxyphenylpropionate TF8 165.06 4.14 HMDB0000375 3-hydroxykynurenate TF9 223.07 3.94 HMDB0000732 3-methyladipate/pimelate TF10 159.07 6.49 HMDB0000555 3-phosphoglycerate TF11 184.99 8.82 HMDB0000807 4-hydroxybenzaldehyde TF12 121.03 2.39 HMDB0011718 4-hydroxybenzeneacetonitrile TF13 132.05 1.16 HMDB0029757 4-pyridoxate QI4 182.0461 3.53 HMDB0000017 7-methylxanthine TF14 165.04 2.44 HMDB0001991 aconitate TF15 173.01 8.73 HMDB0000072 adenine TF16 134.05 2.15 HMDB0000034 adipate/methylglutarate TF17 145.05 6.48 HMDB0000448 adonitol/arabitol QI5 151.0613 1.63 HMDB0000508 alpha-glycerophosphate TF18 171.01 6.98 HMDB0000126 alpha-hydroxybutyrate/beta-hydroxybutyrate/hydroxyisobutyrate TF19 103.04 3.5 HMDB0000008 alpha-keto-beta-methylvalerate/alpha-ketoisocaproate TF20 129.06 3.13 HMDB0000491 alpha-ketoglutarate TF21 145.01 7.13 HMDB0000208 alpha-ketoisovalerate TF22 115.04 3.16 HMDB0000019 anhydroDglucose TF99 161.05 6.45 HMDB0000640 aspartate QI6 132.0304 4.96 HMDB0000191 butyrate QI7 87.0452 3.58 HMDB0000039 chenodeoxycholate/deoxycholate TF23 391.29 3.78 HMDB0000626 citrate/isocitrate TF24 191.02 8.68 HMDB0000094 CMPF TF25 239.09 6.57 HMDB0061112 cystathionine TF26 221.06 5.09 HMDB0000099 cytidine TF27 242.08 1.93 HMDB0000089 dTMP TF28 321.05 7.08 HMDB0001227 erythronate/threonate TF29 135.03 4.02 HMDB0000613 fructose/glucose/galactose TF30 179.06 1.97 HMDB0000122 fumarate/maleate QI8 115.0038 6.75 HMDB0000134 gentisate TF31 153.02 3.4 HMDB0000152 glucuronate TF32 193.04 4.63 HMDB0000127 glutamate TF33 146.05 4.87 HMDB0000148 glycerate QI9 105.0194 4 HMDB0000139 glycocholate TF136 464.3 3.7 HMDB0000138 glycodeoxycholate/glycochenodeoxycholate TF36 448.31 3.62 HMDB0000631 guanine TF37 150.04 2.51 HMDB0000132 guanosine TF38 282.08 2.84 HMDB0000133 hexose monophosphate TF39 259.02 7.07 HMDB0000124 hippurate TF40 178.05 3.63 HMDB0000714 homovanillate QI10 181.0508 4.17 HMDB0000118 hypoxanthine QI11 135.0314 3.1 HMDB0000157 indole-3-propionate QI12 188.0718 4.24 HMDB0002302 indolelactate TF41 204.07 4.17 HMDB0000671 indoxylsulfate TF42 212 3.65 HMDB0000682 inosine TF43 267.07 3.16 HMDB0000195 inositol TF45 179.06 2.47 HMDB0000211 isovalerate/valerate/methylbutyrate TF46 101.06 3.44 HMDB0000718 lactate QI13 89.0245 3.7 HMDB0000190 lithocholate QI14 375.291 3.72 HMDB0000761 malate QI4119 133.0144 6.75 HMDB0000744 malonate TF47 103 6.85 HMDB0000691 mesaconate TF48 129.02 6.54 HMDB0000749 N-acetylglutamate TF50 188.06 6.35 HMDB0001138 Ne-Ne dimethyllysine TF51 173.13 5.55 HMDB0013287 nicotinate TF52 122.02 3.82 HMDB0001488 orotate QI16 155.01 4.29 HMDB0000226 oxalate TF53 88.99 7.14 HMDB0002329 pantothenate QI17 218.1035 3.73 HMDB0000210 pentose monophosphate TF54 229.01 7.04 HMDB0001548 phenylacetate TF55 135.05 3.63 HMDB0000209 phenyllactate TF56 165.06 3.47 HMDB0000159 propionate TF57 73.03 3.73 HMDB0000237 pseudouridine QI18 243.0622 2.16 HMDB0000767 quinate TF58 191.06 4.02 HMDB0003072 quinolinate TF59 166.01 7.15 HMDB0000232 salicylurate TF60 194.05 5.71 HMDB0000840 sebacate TF61 201.11 6.42 HMDB0000792 sorbitol QI19 181.072 1.86 HMDB0000247 suberate TF62 173.08 6.45 HMDB0000893 succinate TF63 117.02 6.6 HMDB0000254 sucrose/lactose/trehalose TF64 341.11 2.3 HMDB0000258 tartarate TF65 149.01 6.76 HMDB0000956 taurocholate TF66 514.28 3.38 HMDB0000036 taurodeoxycholate/taurochenodeoxycholate TF67 498.29 3.21 HMDB0000896 tetrahydro-1-methyl-beta-carboline-3-carboxylate TF68 229.1 3.56 HMDB0037942 threitol TF69 121.05 1.44 HMDB0004136 thymine QI20 125.0358 1.27 HMDB0000262 uracil TF70 111.02 1.54 HMDB0000300 urate QI22 167.0212 4.98 HMDB0000289 uridine QI23 243.0623 1.64 HMDB0000296 xanthine TF71 151.03 4.64 HMDB0000292 xanthurenate TF72 204.03 7.91 HMDB0000881 xylose TF73 149.05 1.56 HMDB0000098 1-3-7-trimethylurate QI6626 209.0683 3.53 2-(3-hydroxyphenyl)acetic acid (mHPAA) QI1694 151.0402 4.3 3-(3-hydroxyphenyl)propanoic acid (mHPPA) QI2068 165.0558 4.17 3-hydroxymethylglutarate QI3512 161.0457 6.53 3-methylglutaconate QI3539 143.0351 6.55 4-methylcatechol QI6474 123.0453 1.32 4-nitrophenol QI7327 138.0198 3.73 5-acetylamino-6-amino-3-methyluracil QI5423 197.0682 2.64 5-dodecenoate QI8715 197.1549 3.21 acesulfame QI8537 161.9869 3.21 acetylalanine QI7522 130.0511 3.58 adipate QI3568 145.0508 6.54 caproate QI7116 115.0766 3.43 caprylate QI8462 143.1079 3.32 fucose QI6490 163.0614 1.36 Hydrocaffeic acid QI215 181.0509 5.15 hydrocinnamate QI6755 149.0609 3.56 hydroxyphenylacetate QI7432 151.0402 3.6 lactose QI4553 341.1095 2.38 phenylacetylglutamine QI6732 263.1038 3.55 saccharic Acid QI4221 209.0306 6.68 saccharin QI6598 181.992 3.51 salicylate QI7667 137.0246 3.63 Urolithin A QI5375 227.0353 2.71 valerate/isovalerate QI7031 101.0608 3.48 METABOLITES_END #END