#METABOLOMICS WORKBENCH jravilap_20230207_093059 DATATRACK_ID:3726 STUDY_ID:ST002470 ANALYSIS_ID:AN004031 PROJECT_ID:PR001596 VERSION 1 CREATED_ON February 10, 2023, 3:10 pm #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 plasma 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 - 10022 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe age=12; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=NA; RAW_FILE_NAME=0061_XAV_PROTECT2_CN-10022.raw RAW_FILE_NAME=0061_XAV_PROTECT2_CP-10022.raw RAW_FILE_NAME=0061_XAV_PROTECT2_HP-10022.raw RAW_FILE_NAME=0061_XAV_PROTECT2_HN_10022.raw SUBJECT_SAMPLE_FACTORS - 10126 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe age=6; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=Yes; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=4572.73312; RAW_FILE_NAME=-; RAW_FILE_NAME=-; RAW_FILE_NAME=0058_XAV_PROTECT2_HP-10126.raw RAW_FILE_NAME=- SUBJECT_SAMPLE_FACTORS - 10180 collectionWeek:0 | PUCAI_C3_WKall:mild age=10; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1349.229614; RAW_FILE_NAME=0062_XAV_PROTECT2_CN-10180.raw RAW_FILE_NAME=0062_XAV_PROTECT2_CP-10180.raw RAW_FILE_NAME=0062_XAV_PROTECT2_HP-10180.raw RAW_FILE_NAME=0062_XAV_PROTECT2_HN_10180.raw SUBJECT_SAMPLE_FACTORS - 10263 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe age=16; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1960.896965; RAW_FILE_NAME=0054_XAV_PROTECT2_CN-10263.raw RAW_FILE_NAME=0054_XAV_PROTECT2_CP-10263.raw RAW_FILE_NAME=0054_XAV_PROTECT2_HP-10263.raw RAW_FILE_NAME=0054_XAV_PROTECT2_HN_10263.raw SUBJECT_SAMPLE_FACTORS - 10279 collectionWeek:0 | PUCAI_C3_WKall:mild 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=0053_XAV_PROTECT2_CN-10279.raw RAW_FILE_NAME=0053_XAV_PROTECT2_CP-10279.raw RAW_FILE_NAME=0053_XAV_PROTECT2_HP-10279.raw RAW_FILE_NAME=0053_XAV_PROTECT2_HN_10279.raw SUBJECT_SAMPLE_FACTORS - 10458 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe age=4; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1323.984537; RAW_FILE_NAME=0012_XAV_PROTECT2_CN-10458.raw RAW_FILE_NAME=0012_XAV_PROTECT2_CP-10458.raw RAW_FILE_NAME=0012_XAV_PROTECT2_HP-10458.raw RAW_FILE_NAME=0012_XAV_PROTECT2_HN_10458.raw SUBJECT_SAMPLE_FACTORS - 10504 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe age=15; gender=M; race=Asian; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=4603.855155; RAW_FILE_NAME=0066_XAV_PROTECT2_CN-10504.raw RAW_FILE_NAME=0066_XAV_PROTECT2_CP-10504.raw RAW_FILE_NAME=0066_XAV_PROTECT2_HP-10504.raw RAW_FILE_NAME=0066_XAV_PROTECT2_HN_10504.raw SUBJECT_SAMPLE_FACTORS - 10811 collectionWeek:0 | PUCAI_C3_WKall:mild age=15; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=2683.599816; RAW_FILE_NAME=0056_XAV_PROTECT2_CN-10811.raw RAW_FILE_NAME=0056_XAV_PROTECT2_CP-10811.raw RAW_FILE_NAME=0056_XAV_PROTECT2_HP-10811.raw RAW_FILE_NAME=0056_XAV_PROTECT2_HN_10811.raw SUBJECT_SAMPLE_FACTORS - 11040 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe age=16; gender=F; race=White; INITIAL_TRT_C4=CS-Oral; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=NA; RAW_FILE_NAME=-; RAW_FILE_NAME=0057_XAV_PROTECT2_CP-11040.raw RAW_FILE_NAME=0057_XAV_PROTECT2_HP-11040.raw RAW_FILE_NAME=- SUBJECT_SAMPLE_FACTORS - 11089 collectionWeek:0 | PUCAI_C3_WKall:mild age=16; gender=F; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1180.438493; RAW_FILE_NAME=0047_XAV_PROTECT2_CN-11089.raw RAW_FILE_NAME=0047_XAV_PROTECT2_CP-11089.raw RAW_FILE_NAME=0047_XAV_PROTECT2_HP-11089.raw RAW_FILE_NAME=0047_XAV_PROTECT2_HN_11089.raw SUBJECT_SAMPLE_FACTORS - 20185 collectionWeek:12 | PUCAI_C3_WKall:inactive age=6; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=Yes; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=NA; RAW_FILE_NAME=0011_XAV_PROTECT2_CN-20185.raw RAW_FILE_NAME=0011_XAV_PROTECT2_CP-20185.raw RAW_FILE_NAME=0011_XAV_PROTECT2_HP-20185.raw RAW_FILE_NAME=0011_XAV_PROTECT2_HN_20185.raw SUBJECT_SAMPLE_FACTORS - 20522 collectionWeek:12 | PUCAI_C3_WKall:inactive age=4; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=85.29586912; RAW_FILE_NAME=0008_XAV_PROTECT2_CN-20522.raw RAW_FILE_NAME=0008_XAV_PROTECT2_CP-20522.raw RAW_FILE_NAME=0008_XAV_PROTECT2_HP-20522.raw RAW_FILE_NAME=0008_XAV_PROTECT2_HN_20522.raw SUBJECT_SAMPLE_FACTORS - 20539 collectionWeek:12 | PUCAI_C3_WKall:moderate/severe age=15; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=267.8984998; RAW_FILE_NAME=0004_XAV_PROTECT2_CN-20539.raw RAW_FILE_NAME=0004_XAV_PROTECT2_CP-20539.raw RAW_FILE_NAME=0004_XAV_PROTECT2_HP-20539.raw RAW_FILE_NAME=0004_XAV_PROTECT2_HN_20539.raw SUBJECT_SAMPLE_FACTORS - 20630 collectionWeek:12 | PUCAI_C3_WKall:inactive age=16; gender=F; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=264.1486662; RAW_FILE_NAME=0024_XAV_PROTECT2_CN-20630.raw RAW_FILE_NAME=0024_XAV_PROTECT2_CP-20630.raw RAW_FILE_NAME=0024_XAV_PROTECT2_HP-20630.raw RAW_FILE_NAME=0024_XAV_PROTECT2_HN_20630.raw SUBJECT_SAMPLE_FACTORS - 20653 collectionWeek:12 | PUCAI_C3_WKall:inactive age=16; gender=F; race=White; INITIAL_TRT_C4=CS-Oral; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1130.102504; RAW_FILE_NAME=0027_XAV_PROTECT2_CN-20653.raw RAW_FILE_NAME=0027_XAV_PROTECT2_CP-20653.raw RAW_FILE_NAME=0027_XAV_PROTECT2_HP-20653.raw RAW_FILE_NAME=0027_XAV_PROTECT2_HN_20653.raw SUBJECT_SAMPLE_FACTORS - 40014 collectionWeek:4 | PUCAI_C3_WKall:mild 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=0009_XAV_PROTECT2_CN-40014.raw RAW_FILE_NAME=0009_XAV_PROTECT2_CP-40014.raw RAW_FILE_NAME=0009_XAV_PROTECT2_HP-40014.raw RAW_FILE_NAME=0009_XAV_PROTECT2_HN_40014.raw SUBJECT_SAMPLE_FACTORS - 40017 collectionWeek:4 | PUCAI_C3_WKall:inactive age=12; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=85.34196607; RAW_FILE_NAME=0021_XAV_PROTECT2_CN-40017.raw RAW_FILE_NAME=0021_XAV_PROTECT2_CP-40017.raw RAW_FILE_NAME=0021_XAV_PROTECT2_HP-40017.raw RAW_FILE_NAME=0021_XAV_PROTECT2_HN_40017.raw SUBJECT_SAMPLE_FACTORS - 40066 collectionWeek:4 | PUCAI_C3_WKall:inactive age=16; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=927.0145432; RAW_FILE_NAME=0038_XAV_PROTECT2_CN-40066.raw RAW_FILE_NAME=0038_XAV_PROTECT2_CP-40066.raw RAW_FILE_NAME=0038_XAV_PROTECT2_HP-40066.raw RAW_FILE_NAME=0038_XAV_PROTECT2_HN_40066.raw SUBJECT_SAMPLE_FACTORS - 40177 collectionWeek:4 | PUCAI_C3_WKall:inactive age=10; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=370.8685744; RAW_FILE_NAME=0063_XAV_PROTECT2_CN-40177.raw RAW_FILE_NAME=0063_XAV_PROTECT2_CP-40177.raw RAW_FILE_NAME=0063_XAV_PROTECT2_HP-40177.raw RAW_FILE_NAME=0063_XAV_PROTECT2_HN_40177.raw SUBJECT_SAMPLE_FACTORS - 40280 collectionWeek:4 | PUCAI_C3_WKall:inactive age=15; gender=M; race=Asian; INITIAL_TRT_C4=CS-IV; antibiotics=Yes; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=2492.758542; RAW_FILE_NAME=0041_XAV_PROTECT2_CN-40280.raw RAW_FILE_NAME=0041_XAV_PROTECT2_CP-40280.raw RAW_FILE_NAME=0041_XAV_PROTECT2_HP-40280.raw RAW_FILE_NAME=0041_XAV_PROTECT2_HN_40280.raw SUBJECT_SAMPLE_FACTORS - 40521 collectionWeek:4 | PUCAI_C3_WKall:inactive age=4; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=143.2772418; RAW_FILE_NAME=0005_XAV_PROTECT2_CN-40521.raw RAW_FILE_NAME=0005_XAV_PROTECT2_CP-40521.raw RAW_FILE_NAME=0005_XAV_PROTECT2_HP-40521.raw RAW_FILE_NAME=0005_XAV_PROTECT2_HN_40521.raw SUBJECT_SAMPLE_FACTORS - 40593 collectionWeek:12 | PUCAI_C3_WKall:mild age=12; gender=F; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=111.6676861; RAW_FILE_NAME=0010_XAV_PROTECT2_CN-40593.raw RAW_FILE_NAME=0010_XAV_PROTECT2_CP-40593.raw RAW_FILE_NAME=0010_XAV_PROTECT2_HP-40593.raw RAW_FILE_NAME=0010_XAV_PROTECT2_HN_40593.raw SUBJECT_SAMPLE_FACTORS - 40595 collectionWeek:4 | PUCAI_C3_WKall:mild age=12; gender=F; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1496.14185; RAW_FILE_NAME=0037_XAV_PROTECT2_CN-40595.raw RAW_FILE_NAME=0037_XAV_PROTECT2_CP-40595.raw RAW_FILE_NAME=0037_XAV_PROTECT2_HP-40595.raw RAW_FILE_NAME=0037_XAV_PROTECT2_HN_40595.raw SUBJECT_SAMPLE_FACTORS - 10037 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe age=16; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1758.479199; RAW_FILE_NAME=0064_XAV_PROTECT2_CN-10037.raw RAW_FILE_NAME=0064_XAV_PROTECT2_CP-10037.raw RAW_FILE_NAME=0064_XAV_PROTECT2_HP-10037.raw RAW_FILE_NAME=0064_XAV_PROTECT2_HN_10037.raw SUBJECT_SAMPLE_FACTORS - 10603 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe age=9; gender=M; race=White; INITIAL_TRT_C4=CS-Oral; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=2926.88829; RAW_FILE_NAME=0030_XAV_PROTECT2_CN-10603.raw RAW_FILE_NAME=0030_XAV_PROTECT2_CP-10603.raw RAW_FILE_NAME=0030_XAV_PROTECT2_HP-10603.raw RAW_FILE_NAME=0030_XAV_PROTECT2_HN_10603.raw SUBJECT_SAMPLE_FACTORS - 10705 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe age=7; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=Colectomy; CALPROTECTIN_WKall=745.4056701; RAW_FILE_NAME=0050_XAV_PROTECT2_CN-10705.raw RAW_FILE_NAME=0050_XAV_PROTECT2_CP-10705.raw RAW_FILE_NAME=0050_XAV_PROTECT2_HP-10705.raw RAW_FILE_NAME=0050_XAV_PROTECT2_HN_10705.raw SUBJECT_SAMPLE_FACTORS - 11073 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe age=14; gender=M; race=White; INITIAL_TRT_C4=CS-Oral; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=3928.103073; RAW_FILE_NAME=0013_XAV_PROTECT2_CN-11073.raw RAW_FILE_NAME=0013_XAV_PROTECT2_CP-11073.raw RAW_FILE_NAME=0013_XAV_PROTECT2_HP-11073.raw RAW_FILE_NAME=0013_XAV_PROTECT2_HN_11073.raw SUBJECT_SAMPLE_FACTORS - 11122 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe age=17; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=2066.385025; RAW_FILE_NAME=0017_XAV_PROTECT2_CN-11122.raw RAW_FILE_NAME=0017_XAV_PROTECT2_CP-11122.raw RAW_FILE_NAME=0017_XAV_PROTECT2_HP-11122.raw RAW_FILE_NAME=0017_XAV_PROTECT2_HN_11122.raw SUBJECT_SAMPLE_FACTORS - 20136 collectionWeek:12 | PUCAI_C3_WKall:inactive age=16; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=16.9896296; RAW_FILE_NAME=0018_XAV_PROTECT2_CN-20136.raw RAW_FILE_NAME=0018_XAV_PROTECT2_CP-20136.raw RAW_FILE_NAME=0018_XAV_PROTECT2_HP-20136.raw RAW_FILE_NAME=0018_XAV_PROTECT2_HN_20136.raw SUBJECT_SAMPLE_FACTORS - 20292 collectionWeek:12 | PUCAI_C3_WKall:inactive age=9; gender=M; race=White; INITIAL_TRT_C4=CS-Oral; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=111.8214216; RAW_FILE_NAME=0031_XAV_PROTECT2_CN-20292.raw RAW_FILE_NAME=0031_XAV_PROTECT2_CP-20292.raw RAW_FILE_NAME=0031_XAV_PROTECT2_HP-20292.raw RAW_FILE_NAME=0031_XAV_PROTECT2_HN_20292.raw SUBJECT_SAMPLE_FACTORS - 20378 collectionWeek:12 | PUCAI_C3_WKall:inactive age=7; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=Colectomy; CALPROTECTIN_WKall=198.0266986; RAW_FILE_NAME=0020_XAV_PROTECT2_CN-20378.raw RAW_FILE_NAME=0020_XAV_PROTECT2_CP-20378.raw RAW_FILE_NAME=0020_XAV_PROTECT2_HP-20378.raw RAW_FILE_NAME=0020_XAV_PROTECT2_HN_20378.raw SUBJECT_SAMPLE_FACTORS - 20631 collectionWeek:12 | PUCAI_C3_WKall:inactive age=14; gender=M; race=White; INITIAL_TRT_C4=CS-Oral; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=74.84901995; RAW_FILE_NAME=0055_XAV_PROTECT2_CN-20631.raw RAW_FILE_NAME=0055_XAV_PROTECT2_CP-20631.raw RAW_FILE_NAME=0055_XAV_PROTECT2_HP-20631.raw RAW_FILE_NAME=0055_XAV_PROTECT2_HN_20631.raw SUBJECT_SAMPLE_FACTORS - 20644 collectionWeek:12 | PUCAI_C3_WKall:inactive age=17; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=236.197835; RAW_FILE_NAME=0022_XAV_PROTECT2_CN-20644.raw RAW_FILE_NAME=0022_XAV_PROTECT2_CP-20644.raw RAW_FILE_NAME=0022_XAV_PROTECT2_HP-20644.raw RAW_FILE_NAME=0022_XAV_PROTECT2_HN_20644.raw SUBJECT_SAMPLE_FACTORS - 40180 collectionWeek:4 | PUCAI_C3_WKall:inactive age=16; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=184.1935506; RAW_FILE_NAME=0039_XAV_PROTECT2_CN-40180.raw RAW_FILE_NAME=0039_XAV_PROTECT2_CP-40180.raw RAW_FILE_NAME=0039_XAV_PROTECT2_HP-40180.raw RAW_FILE_NAME=0039_XAV_PROTECT2_HN_40180.raw SUBJECT_SAMPLE_FACTORS - 40244 collectionWeek:4 | PUCAI_C3_WKall:mild age=9; gender=M; race=White; INITIAL_TRT_C4=CS-Oral; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1054.148623; RAW_FILE_NAME=0032_XAV_PROTECT2_CN-40244.raw RAW_FILE_NAME=0032_XAV_PROTECT2_CP-40244.raw RAW_FILE_NAME=0032_XAV_PROTECT2_HP-40244.raw RAW_FILE_NAME=0032_XAV_PROTECT2_HN_40244.raw SUBJECT_SAMPLE_FACTORS - 40437 collectionWeek:4 | PUCAI_C3_WKall:mild age=7; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=Colectomy; CALPROTECTIN_WKall=4707.178386; RAW_FILE_NAME=0040_XAV_PROTECT2_CN-40437.raw RAW_FILE_NAME=0040_XAV_PROTECT2_CP-40437.raw RAW_FILE_NAME=0040_XAV_PROTECT2_HP-40437.raw RAW_FILE_NAME=0040_XAV_PROTECT2_HN_40437.raw SUBJECT_SAMPLE_FACTORS - 40691 collectionWeek:4 | PUCAI_C3_WKall:mild age=14; gender=M; race=White; INITIAL_TRT_C4=CS-Oral; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1150.125322; RAW_FILE_NAME=0026_XAV_PROTECT2_CN-40691.raw RAW_FILE_NAME=0026_XAV_PROTECT2_CP-40691.raw RAW_FILE_NAME=0026_XAV_PROTECT2_HP-40691.raw RAW_FILE_NAME=0026_XAV_PROTECT2_HN_40691.raw SUBJECT_SAMPLE_FACTORS - 10405 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe age=13; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=Yes; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=921.7383008; RAW_FILE_NAME=0059_XAV_PROTECT2_CN-10405.raw RAW_FILE_NAME=0059_XAV_PROTECT2_CP-10405.raw RAW_FILE_NAME=0059_XAV_PROTECT2_HP-10405.raw RAW_FILE_NAME=0059_XAV_PROTECT2_HN_10405.raw SUBJECT_SAMPLE_FACTORS - 10590 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe age=16; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=NA; RAW_FILE_NAME=-; RAW_FILE_NAME=0052_XAV_PROTECT2_CP-10590.raw RAW_FILE_NAME=0052_XAV_PROTECT2_HP-10590.raw RAW_FILE_NAME=0052_XAV_PROTECT2_HN_10590.raw SUBJECT_SAMPLE_FACTORS - 10836 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe age=17; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=Yes; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=420.7661813; RAW_FILE_NAME=0051_XAV_PROTECT2_CN-10836.raw RAW_FILE_NAME=0051_XAV_PROTECT2_CP-10836.raw RAW_FILE_NAME=0051_XAV_PROTECT2_HP-10836.raw RAW_FILE_NAME=0051_XAV_PROTECT2_HN_10836.raw SUBJECT_SAMPLE_FACTORS - 11041 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe age=13; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=Yes; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=4481.851944; RAW_FILE_NAME=0035_XAV_PROTECT2_CN-11041.raw RAW_FILE_NAME=0035_XAV_PROTECT2_CP-11041.raw RAW_FILE_NAME=0035_XAV_PROTECT2_HP-11041.raw RAW_FILE_NAME=0035_XAV_PROTECT2_HN_11041.raw SUBJECT_SAMPLE_FACTORS - 11057 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe age=15; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=5117.066382; RAW_FILE_NAME=-; RAW_FILE_NAME=0016_XAV_PROTECT2_CP-11057.raw RAW_FILE_NAME=0016_XAV_PROTECT2_HP-11057.raw RAW_FILE_NAME=- SUBJECT_SAMPLE_FACTORS - 11080 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe age=15; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=4462.483197; RAW_FILE_NAME=0002_XAV_PROTECT2_CN-11080.raw RAW_FILE_NAME=0002_XAV_PROTECT2_CP-11080.raw RAW_FILE_NAME=0002_XAV_PROTECT2_HP-11080.raw RAW_FILE_NAME=0002_XAV_PROTECT2_HN_11080.raw SUBJECT_SAMPLE_FACTORS - 20184 collectionWeek:12 | PUCAI_C3_WKall:moderate/severe age=6; gender=F; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1209.23396; RAW_FILE_NAME=0034_XAV_PROTECT2_CN-20184.raw RAW_FILE_NAME=0034_XAV_PROTECT2_CP-20184.raw RAW_FILE_NAME=0034_XAV_PROTECT2_HP-20184.raw RAW_FILE_NAME=0034_XAV_PROTECT2_HN_20184.raw SUBJECT_SAMPLE_FACTORS - 20648 collectionWeek:12 | PUCAI_C3_WKall:mild age=15; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=2537.564525; RAW_FILE_NAME=0029_XAV_PROTECT2_CN-20648.raw RAW_FILE_NAME=0029_XAV_PROTECT2_CP-20648.raw RAW_FILE_NAME=0029_XAV_PROTECT2_HP-20648.raw RAW_FILE_NAME=0029_XAV_PROTECT2_HN_20648.raw SUBJECT_SAMPLE_FACTORS - 20654 collectionWeek:12 | PUCAI_C3_WKall:mild age=13; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=3007.920221; RAW_FILE_NAME=0023_XAV_PROTECT2_CN-20654.raw RAW_FILE_NAME=0023_XAV_PROTECT2_CP-20654.raw RAW_FILE_NAME=0023_XAV_PROTECT2_HP-20654.raw RAW_FILE_NAME=0023_XAV_PROTECT2_HN_20654.raw SUBJECT_SAMPLE_FACTORS - 40229 collectionWeek:4 | PUCAI_C3_WKall:inactive age=13; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=Yes; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1002.486494; RAW_FILE_NAME=0019_XAV_PROTECT2_CN-40229.raw RAW_FILE_NAME=0019_XAV_PROTECT2_CP-40229.raw RAW_FILE_NAME=0019_XAV_PROTECT2_HP-40229.raw RAW_FILE_NAME=0019_XAV_PROTECT2_HN_40229.raw SUBJECT_SAMPLE_FACTORS - 40511 collectionWeek:4 | PUCAI_C3_WKall:mild age=17; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=Yes; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=495.8730871; RAW_FILE_NAME=0001_XAV_PROTECT2_CN-40511.raw RAW_FILE_NAME=0001_XAV_PROTECT2_CP-40511.raw RAW_FILE_NAME=0001_XAV_PROTECT2_HP-40511.raw RAW_FILE_NAME=0001_XAV_PROTECT2_HN_40511.raw SUBJECT_SAMPLE_FACTORS - 40554 collectionWeek:12 | PUCAI_C3_WKall:mild age=16; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=82.38900608; RAW_FILE_NAME=0036_XAV_PROTECT2_CN-40554.raw RAW_FILE_NAME=0036_XAV_PROTECT2_CP-40554.raw RAW_FILE_NAME=0036_XAV_PROTECT2_HP-40554.raw RAW_FILE_NAME=0036_XAV_PROTECT2_HN_40554.raw SUBJECT_SAMPLE_FACTORS - 40555 collectionWeek:4 | PUCAI_C3_WKall:mild age=16; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=4475.57405; RAW_FILE_NAME=0007_XAV_PROTECT2_CN-40555.raw RAW_FILE_NAME=0007_XAV_PROTECT2_CP-40555.raw RAW_FILE_NAME=0007_XAV_PROTECT2_HP-40555.raw RAW_FILE_NAME=0007_XAV_PROTECT2_HN_40555.raw SUBJECT_SAMPLE_FACTORS - 40626 collectionWeek:4 | PUCAI_C3_WKall:mild age=15; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=91.22837998; RAW_FILE_NAME=0003_XAV_PROTECT2_CN-40626.raw RAW_FILE_NAME=0003_XAV_PROTECT2_CP-40626.raw RAW_FILE_NAME=0003_XAV_PROTECT2_HP-40626.raw RAW_FILE_NAME=0003_XAV_PROTECT2_HN_40626.raw SUBJECT_SAMPLE_FACTORS - 40701 collectionWeek:4 | PUCAI_C3_WKall:inactive age=15; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=340.6709657; RAW_FILE_NAME=0028_XAV_PROTECT2_CN-40701.raw RAW_FILE_NAME=0028_XAV_PROTECT2_CP-40701.raw RAW_FILE_NAME=0028_XAV_PROTECT2_HP-40701.raw RAW_FILE_NAME=0028_XAV_PROTECT2_HN_40701.raw SUBJECT_SAMPLE_FACTORS - 40716 collectionWeek:4 | PUCAI_C3_WKall:mild age=13; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=Yes; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=864.6346061; RAW_FILE_NAME=0025_XAV_PROTECT2_CN-40716.raw RAW_FILE_NAME=0025_XAV_PROTECT2_CP-40716.raw RAW_FILE_NAME=0025_XAV_PROTECT2_HP-40716.raw RAW_FILE_NAME=0025_XAV_PROTECT2_HN_40716.raw SUBJECT_SAMPLE_FACTORS - 10177 collectionWeek:0 | PUCAI_C3_WKall:mild age=16; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=219.5961518; RAW_FILE_NAME=0060_XAV_PROTECT2_CN-10177.raw RAW_FILE_NAME=0060_XAV_PROTECT2_CP-10177.raw RAW_FILE_NAME=0060_XAV_PROTECT2_HP-10177.raw RAW_FILE_NAME=0060_XAV_PROTECT2_HN_10177.raw SUBJECT_SAMPLE_FACTORS - 10575 collectionWeek:0 | PUCAI_C3_WKall:mild age=13; gender=F; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=NA; RAW_FILE_NAME=0015_XAV_PROTECT2_CN-10575.raw RAW_FILE_NAME=0015_XAV_PROTECT2_CP-10575.raw RAW_FILE_NAME=0015_XAV_PROTECT2_HP-10575.raw RAW_FILE_NAME=0015_XAV_PROTECT2_HN_10575.raw SUBJECT_SAMPLE_FACTORS - 10762 collectionWeek:0 | PUCAI_C3_WKall:mild age=15; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=5970.177084; RAW_FILE_NAME=0033_XAV_PROTECT2_CN-10762.raw RAW_FILE_NAME=0033_XAV_PROTECT2_CP-10762.raw RAW_FILE_NAME=0033_XAV_PROTECT2_HP-10762.raw RAW_FILE_NAME=0033_XAV_PROTECT2_HN_10762.raw SUBJECT_SAMPLE_FACTORS - 10884 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe age=16; gender=M; race=White; INITIAL_TRT_C4=CS-Oral; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=6029.835374; RAW_FILE_NAME=0046_XAV_PROTECT2_CN-10884.raw RAW_FILE_NAME=0046_XAV_PROTECT2_CP-10884.raw RAW_FILE_NAME=0046_XAV_PROTECT2_HP-10884.raw RAW_FILE_NAME=0046_XAV_PROTECT2_HN_10884.raw SUBJECT_SAMPLE_FACTORS - 10915 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe age=8; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1164.397371; RAW_FILE_NAME=0044_XAV_PROTECT2_CN-10915.raw RAW_FILE_NAME=0044_XAV_PROTECT2_CP-10915.raw RAW_FILE_NAME=0044_XAV_PROTECT2_HP-10915.raw RAW_FILE_NAME=0044_XAV_PROTECT2_HN_10915.raw SUBJECT_SAMPLE_FACTORS - 20276 collectionWeek:12 | PUCAI_C3_WKall:inactive age=13; gender=F; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=21.56883164; RAW_FILE_NAME=0014_XAV_PROTECT2_CN-20276.raw RAW_FILE_NAME=0014_XAV_PROTECT2_CP-20276.raw RAW_FILE_NAME=0014_XAV_PROTECT2_HP-20276.raw RAW_FILE_NAME=0014_XAV_PROTECT2_HN_20276.raw SUBJECT_SAMPLE_FACTORS - 20461 collectionWeek:12 | PUCAI_C3_WKall:inactive age=15; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=57.26258119; RAW_FILE_NAME=0042_XAV_PROTECT2_CN-20461.raw RAW_FILE_NAME=0042_XAV_PROTECT2_CP-20461.raw RAW_FILE_NAME=0042_XAV_PROTECT2_HP-20461.raw RAW_FILE_NAME=0042_XAV_PROTECT2_HN_20461.raw SUBJECT_SAMPLE_FACTORS - 40040 collectionWeek:4 | PUCAI_C3_WKall:inactive age=16; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1417.38207; RAW_FILE_NAME=0049_XAV_PROTECT2_CN-40040.raw RAW_FILE_NAME=0049_XAV_PROTECT2_CP-40040.raw RAW_FILE_NAME=0049_XAV_PROTECT2_HP-40040.raw RAW_FILE_NAME=0049_XAV_PROTECT2_HN_40040.raw SUBJECT_SAMPLE_FACTORS - 40487 collectionWeek:4 | PUCAI_C3_WKall:inactive age=15; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=124.3773939; RAW_FILE_NAME=0048_XAV_PROTECT2_CN-40487.raw RAW_FILE_NAME=0048_XAV_PROTECT2_CP-40487.raw RAW_FILE_NAME=0048_XAV_PROTECT2_HP-40487.raw RAW_FILE_NAME=0048_XAV_PROTECT2_HN_40487.raw SUBJECT_SAMPLE_FACTORS - 40539 collectionWeek:4 | PUCAI_C3_WKall:mild age=16; gender=M; race=White; INITIAL_TRT_C4=CS-Oral; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=5739.897308; RAW_FILE_NAME=0045_XAV_PROTECT2_CN-40539.raw RAW_FILE_NAME=0045_XAV_PROTECT2_CP-40539.raw RAW_FILE_NAME=0045_XAV_PROTECT2_HP-40539.raw RAW_FILE_NAME=0045_XAV_PROTECT2_HN_40539.raw SUBJECT_SAMPLE_FACTORS - 40571 collectionWeek:4 | PUCAI_C3_WKall:inactive age=8; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=801.8727263; RAW_FILE_NAME=0043_XAV_PROTECT2_CN-40571.raw RAW_FILE_NAME=0043_XAV_PROTECT2_CP-40571.raw RAW_FILE_NAME=0043_XAV_PROTECT2_HP-40571.raw RAW_FILE_NAME=0043_XAV_PROTECT2_HN_40571.raw SUBJECT_SAMPLE_FACTORS - 10191 collectionWeek:0 | PUCAI_C3_WKall:mild age=17; gender=F; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=NA; RAW_FILE_NAME=0021_XAV_PROTECT_CN-10191.raw RAW_FILE_NAME=0021_XAV_PROTECT_CP-10191.raw RAW_FILE_NAME=0021_XAV_PROTECT_HP-10191.raw RAW_FILE_NAME=0046_XAV_PROTECT_HN_10191.raw SUBJECT_SAMPLE_FACTORS - 10240 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe age=11; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=4383.88002; RAW_FILE_NAME=0004_XAV_PROTECT_CN-10240.raw RAW_FILE_NAME=0004_XAV_PROTECT_CP-10240.raw RAW_FILE_NAME=0004_XAV_PROTECT_HP-10240.raw RAW_FILE_NAME=0029_XAV_PROTECT_HN_10240.raw SUBJECT_SAMPLE_FACTORS - 10562 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe age=11; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=Yes; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1495.368941; RAW_FILE_NAME=0005_XAV_PROTECT_CN-10562.raw RAW_FILE_NAME=0005_XAV_PROTECT_CP-10562.raw RAW_FILE_NAME=0005_XAV_PROTECT_HP-10562.raw RAW_FILE_NAME=0030_XAV_PROTECT_HN_10562.raw SUBJECT_SAMPLE_FACTORS - 10793 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe age=10; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=3569.895158; RAW_FILE_NAME=0016_XAV_PROTECT_CN-10793.raw RAW_FILE_NAME=0016_XAV_PROTECT_CP-10793.raw RAW_FILE_NAME=0016_XAV_PROTECT_HP-10793.raw RAW_FILE_NAME=0041_XAV_PROTECT_HN_10793.raw SUBJECT_SAMPLE_FACTORS - 10877 collectionWeek:0 | PUCAI_C3_WKall:mild age=16; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=NA; RAW_FILE_NAME=0023_XAV_PROTECT_CN-10877.raw RAW_FILE_NAME=0023_XAV_PROTECT_CP-10877.raw RAW_FILE_NAME=0023_XAV_PROTECT_HP-10877.raw RAW_FILE_NAME=0048_XAV_PROTECT_HN_10877.raw SUBJECT_SAMPLE_FACTORS - 10896 collectionWeek:0 | PUCAI_C3_WKall:mild age=16; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=2476.520253; RAW_FILE_NAME=0011_XAV_PROTECT_CN-10896.raw RAW_FILE_NAME=0011_XAV_PROTECT_CP-10896.raw RAW_FILE_NAME=0011_XAV_PROTECT_HP-10896.raw RAW_FILE_NAME=0036_XAV_PROTECT_HN_10896.raw SUBJECT_SAMPLE_FACTORS - 10956 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe age=14; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=3713.158304; RAW_FILE_NAME=0017_XAV_PROTECT_CN-10956.raw RAW_FILE_NAME=0017_XAV_PROTECT_CP-10956.raw RAW_FILE_NAME=0017_XAV_PROTECT_HP-10956.raw RAW_FILE_NAME=0042_XAV_PROTECT_HN_10956.raw SUBJECT_SAMPLE_FACTORS - 11021 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe age=14; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=Colectomy; CALPROTECTIN_WKall=795.2404368; RAW_FILE_NAME=0008_XAV_PROTECT_CN-11021.raw RAW_FILE_NAME=0008_XAV_PROTECT_CP-11021.raw RAW_FILE_NAME=0008_XAV_PROTECT_HP-11021.raw RAW_FILE_NAME=0033_XAV_PROTECT_HN_11021.raw SUBJECT_SAMPLE_FACTORS - 20014 collectionWeek:12 | PUCAI_C3_WKall:inactive age=11; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=Yes; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=66.1068384; RAW_FILE_NAME=0003_XAV_PROTECT_CN-20014.raw RAW_FILE_NAME=0003_XAV_PROTECT_CP-20014.raw RAW_FILE_NAME=0003_XAV_PROTECT_HP-20014.raw RAW_FILE_NAME=0028_XAV_PROTECT_HN_20014.raw SUBJECT_SAMPLE_FACTORS - 20112 collectionWeek:12 | PUCAI_C3_WKall:inactive age=10; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1255.2788; RAW_FILE_NAME=0014_XAV_PROTECT_CN-20112.raw RAW_FILE_NAME=0014_XAV_PROTECT_CP-20112.raw RAW_FILE_NAME=0014_XAV_PROTECT_HP-20112.raw RAW_FILE_NAME=0039_XAV_PROTECT_HN_20112.raw SUBJECT_SAMPLE_FACTORS - 20117 collectionWeek:12 | PUCAI_C3_WKall:inactive age=17; gender=F; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=40.12085351; RAW_FILE_NAME=0022_XAV_PROTECT_CN-20117.raw RAW_FILE_NAME=0022_XAV_PROTECT_CP-20117.raw RAW_FILE_NAME=0022_XAV_PROTECT_HP-20117.raw RAW_FILE_NAME=0047_XAV_PROTECT_HN_20117.raw SUBJECT_SAMPLE_FACTORS - 20316 collectionWeek:12 | PUCAI_C3_WKall:inactive age=11; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=68.57271523; RAW_FILE_NAME=0007_XAV_PROTECT_CN-20316.raw RAW_FILE_NAME=0007_XAV_PROTECT_CP-20316.raw RAW_FILE_NAME=0007_XAV_PROTECT_HP-20316.raw RAW_FILE_NAME=0032_XAV_PROTECT_HN_20316.raw SUBJECT_SAMPLE_FACTORS - 20481 collectionWeek:12 | PUCAI_C3_WKall:inactive age=16; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=2672.0754; RAW_FILE_NAME=0025_XAV_PROTECT_CN-20481.raw RAW_FILE_NAME=0025_XAV_PROTECT_CP-20481.raw RAW_FILE_NAME=0025_XAV_PROTECT_HP-20481.raw RAW_FILE_NAME=0050_XAV_PROTECT_HN_20481.raw SUBJECT_SAMPLE_FACTORS - 20497 collectionWeek:12 | PUCAI_C3_WKall:inactive age=16; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=84.19246012; RAW_FILE_NAME=0013_XAV_PROTECT_CN-20497.raw RAW_FILE_NAME=0013_XAV_PROTECT_CP-20497.raw RAW_FILE_NAME=0013_XAV_PROTECT_HP-20497.raw RAW_FILE_NAME=0038_XAV_PROTECT_HN_20497.raw SUBJECT_SAMPLE_FACTORS - 20672 collectionWeek:12 | PUCAI_C3_WKall:inactive age=14; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=50.75575702; RAW_FILE_NAME=0018_XAV_PROTECT_CN-20672.raw RAW_FILE_NAME=0018_XAV_PROTECT_CP-20672.raw RAW_FILE_NAME=0018_XAV_PROTECT_HP-20672.raw RAW_FILE_NAME=0043_XAV_PROTECT_HN_20672.raw SUBJECT_SAMPLE_FACTORS - 40001 collectionWeek:4 | PUCAI_C3_WKall:inactive age=11; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=237.12606; RAW_FILE_NAME=0001_XAV_PROTECT_CN-40001.raw RAW_FILE_NAME=0001_XAV_PROTECT_CP-40001.raw RAW_FILE_NAME=0001_XAV_PROTECT_HP-40001.raw RAW_FILE_NAME=0026_XAV_PROTECT_HN_40001.raw SUBJECT_SAMPLE_FACTORS - 40455 collectionWeek:4 | PUCAI_C3_WKall:moderate/severe age=10; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=569.944488; RAW_FILE_NAME=0015_XAV_PROTECT_CN-40455.raw RAW_FILE_NAME=0015_XAV_PROTECT_CP-40455.raw RAW_FILE_NAME=0015_XAV_PROTECT_HP-40455.raw RAW_FILE_NAME=0040_XAV_PROTECT_HN_40455.raw SUBJECT_SAMPLE_FACTORS - 40535 collectionWeek:4 | PUCAI_C3_WKall:inactive age=16; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=3129.120631; RAW_FILE_NAME=0024_XAV_PROTECT_CN-40535.raw RAW_FILE_NAME=0024_XAV_PROTECT_CP-40535.raw RAW_FILE_NAME=0024_XAV_PROTECT_HP-40535.raw RAW_FILE_NAME=0049_XAV_PROTECT_HN_40535.raw SUBJECT_SAMPLE_FACTORS - 40635 collectionWeek:4 | PUCAI_C3_WKall:moderate/severe age=14; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=Colectomy; CALPROTECTIN_WKall=1877.621849; RAW_FILE_NAME=0010_XAV_PROTECT_CN-40635.raw RAW_FILE_NAME=0010_XAV_PROTECT_CP-40635.raw RAW_FILE_NAME=0010_XAV_PROTECT_HP-40635.raw RAW_FILE_NAME=0035_XAV_PROTECT_HN_40635.raw SUBJECT_SAMPLE_FACTORS - 40673 collectionWeek:4 | PUCAI_C3_WKall:inactive age=16; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=76.83240768; RAW_FILE_NAME=0012_XAV_PROTECT_CN-40673.raw RAW_FILE_NAME=0012_XAV_PROTECT_CP-40673.raw RAW_FILE_NAME=0012_XAV_PROTECT_HP-40673.raw RAW_FILE_NAME=0037_XAV_PROTECT_HN_40673.raw SUBJECT_SAMPLE_FACTORS - 40720 collectionWeek:4 | PUCAI_C3_WKall:mild age=14; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=157.2624932; RAW_FILE_NAME=0019_XAV_PROTECT_CN-40720.raw RAW_FILE_NAME=0019_XAV_PROTECT_CP-40720.raw RAW_FILE_NAME=0019_XAV_PROTECT_HP-40720.raw RAW_FILE_NAME=0044_XAV_PROTECT_HN_40720.raw SUBJECT_SAMPLE_FACTORS - 50160 collectionWeek:52 | PUCAI_C3_WKall:inactive age=11; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=52.06809824; RAW_FILE_NAME=0002_XAV_PROTECT_CN-50160.raw RAW_FILE_NAME=0002_XAV_PROTECT_CP-50160.raw RAW_FILE_NAME=0002_XAV_PROTECT_HP-50160.raw RAW_FILE_NAME=0027_XAV_PROTECT_HN_50160.raw SUBJECT_SAMPLE_FACTORS - 50315 collectionWeek:52 | PUCAI_C3_WKall:moderate/severe age=11; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1352.586976; RAW_FILE_NAME=0006_XAV_PROTECT_CN-50315.raw RAW_FILE_NAME=0006_XAV_PROTECT_CP-50315.raw RAW_FILE_NAME=0006_XAV_PROTECT_HP-50315.raw RAW_FILE_NAME=0031_XAV_PROTECT_HN_50315.raw SUBJECT_SAMPLE_FACTORS - 50425 collectionWeek:52 | PUCAI_C3_WKall:moderate/severe age=14; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=Colectomy; CALPROTECTIN_WKall=706.6857684; RAW_FILE_NAME=0009_XAV_PROTECT_CN-50425.raw RAW_FILE_NAME=0009_XAV_PROTECT_CP-50425.raw RAW_FILE_NAME=0009_XAV_PROTECT_HP-50425.raw RAW_FILE_NAME=0034_XAV_PROTECT_HN_50425.raw SUBJECT_SAMPLE_FACTORS - 50520 collectionWeek:52 | PUCAI_C3_WKall:inactive age=14; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=196.6421795; RAW_FILE_NAME=0020_XAV_PROTECT_CN-50520.raw RAW_FILE_NAME=0020_XAV_PROTECT_CP-50520.raw RAW_FILE_NAME=0020_XAV_PROTECT_HP-50520.raw RAW_FILE_NAME=0045_XAV_PROTECT_HN_50520.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). Blood samples were collected Monday-Thursday and shipped CO:COLLECTION_SUMMARY on the same day (via FedEx overnight) at room temperature for next day delivery CO:COLLECTION_SUMMARY and processing by the biorepository. If samples were collected on Friday, blood CO:COLLECTION_SUMMARY tubes were stored at the collection site at 4 degrees and then shipped at room CO:COLLECTION_SUMMARY temperature on Monday (via FedEx overnight) for next day delivery and CO:COLLECTION_SUMMARY processing. Once samples were received by the Emory Biorepository, blood samples CO:COLLECTION_SUMMARY were immediately processed using the corresponding blood tube centrifugation CO:COLLECTION_SUMMARY guidelines, aliquoted, and stored at -80 degrees. Two types of blood tubes CO:COLLECTION_SUMMARY (Becton-Dickinson) were used for collection. One tube was coated with K2EDTA CO:COLLECTION_SUMMARY anticoagulant and proprietary protease inhibitor cocktail for stabilization of CO:COLLECTION_SUMMARY human plasma proteins at the point of collection. The second tube was also CO:COLLECTION_SUMMARY coated with K2EDTA anticoagulant. CO:SAMPLE_TYPE Blood (plasma) #TREATMENT TR:TREATMENT_SUMMARY NA #SAMPLEPREP SP:SAMPLEPREP_SUMMARY LC-MS samples were prepared for four profiling methods from plasma samples as SP:SAMPLEPREP_SUMMARY follows: HILIC-pos: Metabolites were extracted by adding 90 μL of 74.9:24.9:0.2 SP:SAMPLEPREP_SUMMARY v/v/v acetonitrile/methanol/formic acid containing stable isotope-labeled SP:SAMPLEPREP_SUMMARY internal standards (valine-d8, Isotec; and phenylalanine-d8, Cambridge Isotope SP:SAMPLEPREP_SUMMARY Laboratories; Andover, MA) to a 10 μL aliquot of plasma. Samples were vortexed SP:SAMPLEPREP_SUMMARY and then 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 plasma. SP:SAMPLEPREP_SUMMARY Samples were vortexed and then centrifuged (10 min, 9,000 x g, ambient SP:SAMPLEPREP_SUMMARY temperature) to pellet protein precipitates. Supernatants were transferred to SP:SAMPLEPREP_SUMMARY glass autosampler vials containing inserts for LC-MS analysis. HILIC-neg: SP:SAMPLEPREP_SUMMARY Metabolites were extracted by adding 120 μL of 80% methanol containing SP:SAMPLEPREP_SUMMARY inosine-15N4, thymine-d4 and glycocholate-d4 internal standards (Cambridge SP:SAMPLEPREP_SUMMARY Isotope Laboratories; Andover, MA) to a 30 μL aliquot of plasma. Samples were SP:SAMPLEPREP_SUMMARY vortexed and then centrifuged (10 min, 9,000 x g, 4°C) to pellet protein SP:SAMPLEPREP_SUMMARY precipitates. Supernatants were transferred to glass autosampler vials SP:SAMPLEPREP_SUMMARY containing inserts for LC-MS analysis. C18-neg: Metabolites were extracted by SP:SAMPLEPREP_SUMMARY adding 90 μL of methanol containing PGE2-d4 as an internal standard (Cayman SP:SAMPLEPREP_SUMMARY Chemical Co.; Ann Arbor, MI) to a 30 μL aliquot of plasma. Samples were SP:SAMPLEPREP_SUMMARY vortexed and then centrifuged (10 min, 9,000 x g, 4°C) to pellet protein SP:SAMPLEPREP_SUMMARY precipitates. Supernatants were transferred to glass autosampler vials SP:SAMPLEPREP_SUMMARY 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 ST002470_AN004031_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 40001 50160 20014 10240 10562 50315 20316 11021 50425 40635 10896 40673 20497 20112 40455 10793 10956 20672 40720 50520 10191 20117 10877 40535 20481 40511 11080 40626 20539 40521 40555 20522 40014 40593 20185 10458 11073 20276 10575 11122 20136 40229 20378 40017 20644 20654 20630 40716 40691 20653 40701 20648 10603 20292 40244 10762 20184 11041 40554 40595 40066 40180 40437 40280 20461 40571 10915 40539 10884 11089 40487 40040 10705 10836 10590 10279 10263 20631 10811 10405 10177 10022 10180 40177 10037 10504 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: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: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: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:moderate/severe thymine-d4 1092642 1174971 1131333 1144766 977465 1104522 1154524 1166764 1206099 1125389 1108214 1158019 1133262 1203901 983604 1188893 1147231 1117025 1093199 1147409 1175779 1108574 1184022 1131548 1134608 560776 805839 799337 826869 807680 834441 779696 983661 834810 781250 976298 883732 860203 1007282 963164 905474 720317 926820 876561 862620 865249 856959 893980 903272 840925 796744 892782 1003120 965093 907450 970310 1008670 936256 994297 977031 980744 1009700 1114221 894145 881598 970550 1211236 1121083 1081258 1022885 1021873 981213 1093586 1013090 1068917 1241535 1133977 1115562 1141380 1033024 1134756 1122010 1074596 1046023 1221620 1043647 inosine-15N4 4547144 4860931 4941906 4706219 4321875 5160867 4659959 4421603 4653070 4902183 4893998 4807109 4935721 4955130 5036920 4803834 5284767 4994733 5184603 5377657 5080872 5357406 5420162 5193701 5487817 3098945 3311256 3744461 3683544 3876850 4430009 2876012 4089997 4227202 3584442 4628188 3960961 4051530 4861960 3538698 4192182 4258431 4045157 4505055 4826233 4096718 3831924 4144731 4123351 3769215 3876975 3637198 4165135 4231917 4100977 4059291 5088508 4853812 4405125 4013942 4243379 4921580 4043293 11460855 5337805 4492922 4675177 4637385 3749392 3895805 3947709 4646018 3771314 4126097 3675333 4372734 3868228 4762307 3383769 4371796 4644553 5158367 3692950 4735672 4823452 4718002 glycocholate-d4 1168893 1110942 1059800 1092835 996666 1518588 1155104 1005708 1062079 1057995 1368800 1108077 1041759 1046393 788076 993331 953640 988096 953610 1085964 1019794 1004362 1149167 1089077 1738541 659916 542983 796180 705302 716872 780121 843974 926315 986538 856020 949234 880850 934965 953571 871605 920866 939581 849716 829273 1054859 821604 841348 856679 1141602 778263 1023726 916201 823528 891383 820197 869360 728735 743017 854254 1023676 938875 1012241 1123853 1103853 1014747 1029664 1159787 1101930 1001088 1230517 1024851 1176272 1263343 1408280 1112162 1219420 1317349 1112149 1301974 1170594 1174644 1419491 1206982 1232500 1264006 918678 1-methylhistidine 321416 951587 709955 693655 488822 817695 584650 914494 805542 1101694 991394 819432 983993 1041019 652483 613632 1167182 1260476 842246 1252959 1025494 884299 1465013 1702489 1589857 560604 83703 615365 172827 430016 1150453 36581 1021755 135492 11240861 58245 1275365 5690239 1781545 524489 260017 2919518 364226 62267 942892 2559751 1240990 7377083 2186741 2207707 2955391 156073 549576 2373120 2267150 341279 124858 267080 1015645 1037874 104431 3851615 7584693 2518914 1108905 11746178 154780 160865 123214 1056844 7613691 398259 296019 59747 216424 306781 77183 1237096 2442246 46550 1405154 32887 304614 1835014 483898 168882 1-methylurate 94572 206913 226154 8935 40705 645399 111002 175021 67184 137052 123046 113200 261935 55891 783644 5074 310577 450657 992513 121719 7469 36819 42228 202877 194902 1-methylxanthine 213008 231180 678332 2549607 513804 4090 8643 68209 24072 16405 25097 33063 29993 3187 56792 84161 20981 12050 283306 53382 80725 13849 28192 41418 24993 13014 25217 12548 43867 87730 99881 211826 17972 118626 41306 46288 70879 34360 204990 2-aminoadipate 181645 217105 229504 179989 103761 140952 371844 66465 193342 117699 244306 638675 502475 143557 333833 56458 175594 308632 313326 652494 185979 22025 253028 275155 307023 386159 126899 197636 670281 446935 65477 1159828 220935 253549 546628 250950 206417 346126 354992 500992 605920 575582 768064 160829 307512 658947 550819 452962 68270 250481 139633 376051 353292 176871 206600 512653 467256 150414 366291 253318 112102 439543 183606 246783 145074 108118 107797 325273 136648 70951 158924 2-aminobutyrate 48514 88505 56615 86164 84121 68246 60073 46741 53116 110098 61411 80419 66802 85480 79565 57178 77336 89941 55927 117333 70196 37593 153414 64370 68617 50539 99557 54169 62523 130592 112843 58783 84680 74017 126897 54459 122795 100536 43496 50766 98420 84126 81904 90554 41971 78404 126859 93460 123503 150676 80574 60693 117152 103224 82939 100805 44802 118305 64958 64388 76061 68921 65886 99071 8665 94691 49382 45197 146258 77760 60384 67647 33709 285429 51472 112162 25114 50983 41650 124661 74271 114869 92978 65090 51634 143120 2-aminoheptanoate 763018 797833 1481618 453665 4243032 817693 553202 1669120 596038 1144088 568103 714601 725574 776841 2065895 602184 662580 838539 671723 892587 1219957 1994275 837027 958116 1005386 490633 1934169 943214 2360264 222678 631587 514251 895763 1982340 1104204 470620 621789 1611203 1236837 693292 1490826 642954 1221055 1236229 835067 1353503 782113 1144321 874057 1876230 1102182 821193 625231 1141696 710720 505990 1415629 796795 1424232 2156241 516615 970714 766363 839859 646549 1455055 1416823 1569319 1502804 762558 918073 1362994 699267 300571 644850 462818 315333 1008482 1026796 1827396 1181283 1305324 1030594 965351 464575 343635 2-hydroxy-3-methylbutyrate/hydroxyisovalerate 198350 259992 152429 246999 245580 212158 158808 137489 204891 187253 102261 164854 137672 205084 294283 135080 212399 243609 336023 348761 111327 103445 225909 155554 202763 103338 226168 224487 223438 196698 196362 97560 149281 117489 173749 84004 155343 190879 117638 108003 153200 146693 143714 283025 84240 215823 189781 188601 144061 185887 273959 221045 351447 306155 244323 162582 104230 295458 120654 119488 202244 158520 96262 316184 88238 192192 93151 169899 615837 166555 130467 154576 86012 141538 242361 218834 114666 118618 143730 160727 131849 171141 129773 117865 135581 271723 2-hydroxy-3-methylpentanoate/hydroxyisocaproate 26455 43524 17200 29998 16889 24291 19185 20750 22142 19769 11410 21696 18124 18055 45041 25530 28374 25109 29667 32006 15011 14656 22131 13328 15548 17073 30252 16242 23105 32041 23275 8382 13864 13610 24682 9384 19710 33280 11350 11600 16764 38470 20455 40937 7057 23189 20635 29690 22178 22844 17459 17320 67341 25366 24925 24633 7969 30971 13527 9946 24640 22232 8560 26121 9929 19836 9336 23829 74172 17359 20575 17436 6957 15029 20205 31380 16820 13362 13258 13999 12471 13778 12691 10226 12476 35084 2-hydroxyglutarate 15622873 7136300 14125473 8075112 6632662 8629944 10587064 33915183 12053659 13518492 8967473 10807103 12519760 11279683 31530069 10518344 11997505 8522191 8091094 5653891 8024590 10845264 15314355 6569257 6651311 24225749 21697743 33109242 6783475 22562578 13545923 24310903 8710504 6412335 8771761 14415068 8030308 7239923 7993684 8976459 7736644 11859390 10880810 19001853 35563778 20471671 8146587 18949785 11169426 13793185 29575907 8846301 11146402 9718887 11962232 10819417 13174222 16285660 7745814 7634202 8780089 20642186 7849433 10350526 14943679 17589143 21831304 19740423 29643768 10063888 25270663 10476876 8360465 8122108 8165896 36750497 13522523 18266262 7231826 7696327 13393495 11235591 8465007 10059747 31569969 20304216 2-isopropylmalate 552342 194335 1894295 2702265 1540457 4757593 1253876 276556 1340985 428397 836587 3-3-hydroxyphenylpropionate 398607 169091 116840 123403 190901 109538 116165 538944 279130 204521 3-methyladipate/pimelate 2007344 1409557 1643183 1242392 1327427 1431932 2700279 1375744 1794743 1314396 1462176 1571857 1594032 1401855 1294103 1559983 1407744 1245783 1948194 2054370 1442759 1495353 1694735 1173878 1517017 6133158 2416223 3287354 2470380 2805207 2654069 3298660 2786629 2369111 1966754 2389479 2615404 2010350 2241747 1434149 2018266 1943793 1641196 1855387 3304204 2004346 1364153 1735875 2142650 1133627 1587583 2057453 1793307 2080741 1701478 1912920 2667166 1881857 1975545 2094568 1959776 2525036 2495941 912227 2370883 2880484 2406437 2603815 2316822 2065449 2394394 2369751 2556615 1994707 2662581 2418436 2050597 1942864 2089092 1776994 2683942 1868801 1232017 2214895 1940024 1375247 3-phosphoglycerate 1157659 1394172 1037538 1274868 990708 41488858 1187802 2488737 1409847 1481325 1039124 662329 554126 509945 230441 1317620 816513 661232 715011 1002949 1485112 952013 392632 605542 491160 703723 1875146 623610 464281 693558 544466 1303545 650120 691550 2639513 565037 822516 1275598 419687 582988 539714 682677 1314129 1087401 53145719 1422860 738838 1169827 1266090 826646 409797 753762 3275399 667888 1248724 529442 8919029 1618784 587222 461404 1022936 689492 1696017 360663 972902 898801 808342 525327 1365527 746577 794823 1080397 1701259 1515375 738610 973901 1459825 1326939 1849969 686617 399696 774757 987837 742167 456635 1387437 4-hydroxybenzaldehyde 2753009 2125707 2196449 1537126 1756300 6209080 4385655 1882809 1431109 2303564 2626936 2098684 1152553 1015048 3600318 995960 2550157 1560949 2194985 4736389 3302966 2274009 1046748 1925905 2761514 1519803 1890662 1835423 2198863 2608591 2226774 3746106 2149518 2769423 1783250 2365737 1385454 4760232 1888501 2325608 2075198 2464991 1757849 2288778 9636782 2266005 2796731 2430825 2362227 3196645 2942344 2788939 2048373 3650593 4276362 2509233 2627488 4589344 1978019 2116268 4240226 2798351 3472868 1740148 2434156 2610523 3350537 2301382 2066568 1835955 2465252 2079804 1645022 2637782 2254840 3584568 2682819 2413461 1608190 1964773 2261683 2072450 2177989 3718114 1935339 2798103 4-hydroxybenzeneacetonitrile 156005 330145 4-pyridoxate 3145 13025 3964 3065 2829 27834 12748 14657 2257 4716 4768 6303 66491 37434 2433 9472 6057 5759 4482 6991 10477 7120 5455 10324 6796 8425 19858 5013 4881 26840 5592 13945 3245 8605 3595 5536 5090 3800 9492 5925 11148 4194 11802 16612 4093 17610 10805 5787 17967 25511 17757 10749 4213 21006 6257 5211 11995 18318 3127 10462 182560 6841 14058 10897 23797 5133 3102 7481 9599 13712 6858 5105 6122 3862 19058 4110 11016 2596 6773 6676 7109 6375 24419 4271 5769 6-phosphogluconate 64990 27260 138850 211555 56175 66880 22490 53350 7-methylxanthine 312172 515948 286253 299857 99290 315360 160551 651120 2114973 120359 175013 722543 258223 1152447 738223 20076 210694 597391 462647 735137 1507798 926290 162767 1772178 26944 1052131 95701 30879 553215 291625 148247 1495032 168104 877178 1212081 642163 466828 250317 244106 673332 596073 1014232 242573 21847 605536 374187 1558968 352068 418788 316720 1352117 80236 1602643 94599 18234 34363 67020 874676 228977 33835 26043 145649 137913 129900 1234772 14290 452378 acetaminophen glucuronide 5771179 10189577 707403 179812 24430 47329 141653 62536 581758 65737 510622 26898 45019 122855 688294 2493895 15561917 aconitate 23947134 32303714 40300556 17579019 13552268 21581650 31963495 16109971 19811896 17326293 21914317 35915844 30594489 34241322 19549666 19211455 34036210 34264874 23827872 36599584 27055326 38660987 27909541 24876732 27076250 18299755 27455444 7983913 30530505 20730497 28099956 8357984 26125619 24371909 20515697 18675411 22107752 24542319 22924201 12508873 22825589 13440099 24370766 24333351 8809450 19485288 18836132 28874488 23050138 47274558 16816918 9681970 31172677 45010046 19979677 29135359 20434715 16334625 23956947 17665388 18687311 17152701 10788465 33642307 18000662 25411980 15152517 19100668 47878867 17366489 28884176 24833838 17822949 14746352 8726668 41231091 8492087 44807177 32653513 13414654 24515669 21957136 49023682 51619477 29770767 30873705 adenine 85643 68079 380190 122061 88498 68373 36382 34607 218603 123750 48080 83214 46117 54735 38646 62526 adipate/methylglutarate 14558 15668 14670 16257 16647 10669 12627 23457 26495 22144 14859 11362 13204 13251 15140 18028 16134 11915 12754 14001 17510 14360 20545 12108 11943 25665 27206 15196 11072 16598 12862 13575 14208 13902 16423 16059 69670 15522 21504 18669 18504 15274 13408 20947 15381 13925 21102 12449 17145 11986 12517 13181 19467 20809 40762 13864 13622 12606 11475 13499 18209 19386 14423 5323 14190 16828 14040 24393 29230 69891 13101 18850 50336 20563 17263 136636 17480 15988 17560 15591 19326 22334 30362 16697 16576 11943 adonitol/arabitol 372101 510133 330266 570295 301707 297601 138108 430071 305719 342212 277022 209642 346028 285573 459877 527126 324211 302067 299219 223761 329510 292452 275058 245379 241281 245586 296994 238063 231061 270906 211963 338630 189885 178603 260377 252059 270049 262816 177517 301427 216848 238132 254407 325134 206030 299977 267892 318747 219824 391391 257957 252090 412822 243156 296097 203421 220331 368685 213467 220063 293926 345441 216115 279843 330738 327641 292259 267854 317807 372950 309355 298018 327968 233564 228444 362443 402250 259368 322205 309232 221328 174294 336161 350000 353754 369620 ADP 21939 25143 12071 15890 2135 111783 15962 3158 9271 15298 11199 9485 5440 6265 987 8570 7289 6685 5872 7983 16916 11072 7252 4716 1507 1496 7159 10371 6122 18693 6661 10365 19349 9043 15038 5644 6265 23446 712 2619 14168 8483 16605 7608 16105 8073 11371 8869 90071 10596 5634 8000 15883 16647 17810 10521 9776 154 10138 4072 14348 11297 14597 72 9746 7466 12517 12816 16052 10434 13762 12226 6811 19510 4823 8718 11649 13894 10118 4711 7113 12128 23195 19066 6901 7356 alpha-glycerophosphate 299265 188478 246584 93164 72841 250617 387422 21829 36214 219369 188919 531806 378936 238512 2092809 99670 76077 286797 284901 582936 16843 350069 197067 211597 304780 64039 54231 193454 307248 537918 196241 132986 248295 275707 61973 76177 258029 122357 218528 306623 331594 184586 186534 165044 143144 567746 180483 313045 374723 290221 70904 317455 164895 275630 87129 25062 229404 158233 171460 148600 166447 225327 206226 523178 101826 216197 209304 376841 120005 162802 93844 112658 77657 142053 82725 76115 161383 291862 147285 147645 204076 284724 59447 alpha-hydroxybutyrate/beta-hydroxybutyrate/hydroxyisobutyrate 36022881 81857109 23256573 188073908 157496455 56651116 88469418 20601160 86930494 75307369 46556193 38297262 34911095 53946942 68972402 88918986 112802363 58250603 62441538 65221894 228790517 21228840 229904414 39947609 38370164 43750089 65288282 84271118 31459049 106056363 99010347 28765436 80166791 38084112 147802632 54555007 94820792 35679921 33924437 35718475 55082858 76415488 65967369 85413796 24672122 53236304 69219493 71896257 123223205 60864360 89257203 56524216 179046860 102103388 93424459 127442087 23952065 60901689 30884474 39196463 76200935 66363142 49795965 52770997 107938267 92346001 32493418 45554337 153646998 112591117 52185185 37270626 123943876 237315808 118653914 515857384 33278839 31280209 47303985 72827598 106309364 96974013 137364819 50813528 52835638 65543212 alpha-keto-beta-methylvalerate/alpha-ketoisocaproate 58205522 38275795 35241371 21264149 21724251 28159946 59331207 35311844 34702018 32829459 33816010 45321815 43397073 37679011 199841133 36248016 48398401 47564363 73256784 71217428 25133353 41763038 45699051 50621161 50728913 38828049 39031029 41406927 45870241 60639749 56148279 16073865 18253860 31794016 85392031 12744140 17929473 29254346 17753632 13424632 41980752 62410286 49880910 103618514 17691164 50854053 51642873 123609384 58247726 55273484 53749752 36783578 55048055 43128489 90530740 41821291 18117275 43525918 21919760 23951793 64905912 117808651 29121895 40284842 60921032 62168215 15224288 50025997 60052566 25099970 85995449 45122979 11226091 48297059 23609851 54219040 24863086 39904360 34153403 37552880 20982046 28731195 33504316 38146873 17020119 65243478 alpha-ketoglutarate 5045692 4239198 4117521 1161332 646095 3418571 3331594 6212769 3786503 4716036 3844931 1597288 5463060 2117097 41931783 8648317 7100112 3465443 2309963 1519290 1782821 1570172 1688204 888798 24753142 18254287 663550 2144166 5496795 4305250 7231413 578294 1338584 6229700 4501790 1079906 2264201 859499 973193 949699 1740944 1292085 2221330 13661256 13307345 1348852 8893837 834544 2259756 187929 1731919 12108523 3081722 4099389 3248566 8627395 1814274 202436 258884 2128979 4032137 3475176 475976 2243920 2107247 1970453 1639611 6364308 1653915 13246361 4635662 3886850 5673911 1688029 2390949 1416610 8305944 5155536 969587 201046 441765 8364293 3234637 263668 7251601 alpha-ketoisovalerate 7371352 4526431 4033658 1784206 2886451 2038524 6365672 4357447 6147045 3953303 5085422 4559564 6084402 4653822 38148447 5709038 7033424 5178955 7174509 7856574 4696813 3186496 6628545 5396842 4158686 4912642 3680099 4105415 3938158 6650619 7670809 3114530 2605193 3861920 10214153 1849557 3311878 2943598 2871993 1082430 4106179 7089612 4844363 11676626 2420012 6502228 5780478 15088331 4244146 5668341 3517748 3987349 4583295 4945705 11594975 6522092 2731058 4677954 1844305 2780843 5499241 16260449 4423123 4203302 8231552 6151664 3050490 4632182 6867672 5351285 10275609 4617863 3106703 7772195 5087346 6623475 3103943 5992556 5441966 6112429 3295659 4896103 6878360 4341031 2755002 6093220 AMP 31086 48773 28489 51136 34707 357605 33566 101503 86126 40506 21572 16929 11904 8029 33957 52629 38836 20946 23953 15338 16426 18171 14683 8488 7988 59035 103562 16311 17977 47079 31377 19663 37855 24021 60651 49945 45106 52860 16442 17290 16575 28394 96128 59838 873170 83170 33418 72687 21347 43464 3455 29312 115592 33533 88503 21744 79596 95167 10059 2421 42841 39533 60082 46437 8715 26500 45422 35910 150692 21051 46136 31569 38745 24324 12661 62031 43587 83016 39360 24469 1972 11945 77552 54549 25437 63764 anhydroDglucose 3551827 3014340 3271689 3396256 3436231 2551201 3472142 4161938 3505122 4177790 3061832 3190742 3651540 3005529 4098940 2973893 4123584 2927887 2757625 3503460 4558545 3829471 4661461 4363397 3251819 9979959 5558947 3901943 3600211 5334456 5064462 4698107 3885717 9164092 5294047 4798328 6706270 4047222 3290225 2460363 3571229 3449458 3125973 4103254 4185793 3745333 2485561 4625050 3969222 2512659 3537681 2872770 5441667 4202820 4645269 3783212 3859083 3065764 2705054 3700926 3255689 5607973 4962692 782545 5032096 7466386 4972149 5197155 7793540 7036677 4814183 5994827 11057263 4830713 5073891 12152854 3328895 3845449 4319443 2847664 4575649 4707305 3891872 4482847 4007623 3189448 aspartate 50854 53500 57983 56656 46381 247835 31723 70401 47907 76453 64916 35818 41928 39723 89739 61019 49045 52691 39566 36702 33896 41902 35252 34635 59726 28681 57316 26685 28880 30307 23715 62604 31430 24318 36488 32492 30359 43584 25722 24951 22506 28445 36388 38318 171905 34677 29340 37914 39115 44185 29882 30841 40976 34718 33560 24494 30330 36656 26580 32222 34640 29448 45769 28275 29236 39202 39625 56179 96800 89452 46625 45661 31647 48304 44277 42657 57769 58071 54217 51995 28528 33536 51601 44669 34567 76739 ATP 434740 40359 68415 49924 3308 270622 39068 39485 48643 38098 32715 19454 49453 20140 31935 56937 238522 124190 30584 47133 8422 78017 51723 14959 148750 42697 37559 3991 5386 54280 18219 71807 54935 38913 45942 13030 53724 41357 720547 14001 68060 16358 62607 67700 70237 28734 10933 164759 36575 102673 51122 38880 32097 85528 35672 69544 103247 72719 9736 11865 62469 16354 137147 58749 19533 41639 14607 27728 12186 115584 290467 105224 65690 9477 19666 chenodeoxycholate/deoxycholate 613051 465018 277719 418912 38494 1282559 528964 727322 94643 339881 910086 74758 225827 1179763 125087 1369807 393146 205052 135005 144881 497486 422172 104853 642678 133518 286964 204020 1705802 1032523 21848 183111 159838 199340 1108393 1608231 716528 131345 295498 390600 179545 290844 807293 1248949 96545 158781 654300 596681 276194 60244 571321 302085 199312 34432 695880 247027 citrate/isocitrate 285287954 422340083 420314282 218544526 155150904 298281871 359449413 165966920 192944667 189437385 316063404 385329041 322993731 405362888 280816874 231370564 378911604 357672290 277063958 450133441 350930316 426403677 349656774 303805880 409245455 148261691 195578731 83072445 233311808 161005530 264172379 69650513 334752027 306936540 176180408 198747331 278985144 258701483 276751600 136619534 243691384 129527894 237367352 229566004 85650088 167585499 142103244 299526178 275592220 397536959 223897678 91204158 291714983 410601936 170870976 340851636 252880421 169536651 233580658 220391563 171006594 130545357 90206965 330021293 156705697 210668294 132536538 158736830 423343295 203420665 221535031 242863886 159200970 195516124 76155031 449528300 119375996 410752515 345143713 168756493 484040185 310336278 512569007 503214455 369289647 320298418 CMP 51807 82620 251100 570185 389769 280417 94738 12988 85880 123429 46048 9356 42177 178347 433565 75236 145318 102271 13400 74411 144822 171366 82198 46121 41940 47298 91548 211264 21374 398647 23974 214285 29130 161919 18729 363175 139460 287992 59556 248169 293203 11226 44229 184477 125489 18603 84217 81020 119872 1061480 147142 62548 20749 15628 81276 30205 299538 39305 193134 129250 36654 268021 CMPF 219318 359844 311035 91336 335578 889572 775943 41145 149410 745607 680586 1492995 558242 267044 417417 717040 356608 236277 599679 1546807 319734 683149 494503 671611 16430471 197561 843532 6838337 198524 24161411 327525 664181 2731433 805525 142414 1922645 758869 1813616 2671451 38604420 167916 1190398 210066 4672706 2097353 1406391 814883 2516629 528625 129740 1203940 740017 316298 237521 1411033 639034 142759 38618049 7824456 1411371 24364135 460936 623407 30536286 1116190 3965680 114532 60336 1348577 2186751 11406752 1000314 33013985 9605661 418742 1663943 1448790 2135389 244855 4486289 109203 248404 460680 22778446 12863097 erythronate/threonate 20536662 18370168 19606373 17276921 12653719 14939693 19749063 20536204 15637795 18420825 18658780 27624626 21707879 18909371 42713350 23380885 30059658 21399569 30864213 28568101 19546231 23183715 18020720 19157215 20857865 33193936 14870149 17070127 11824365 19574026 18233451 19402289 10064787 14080562 14360294 17577111 14325645 13551109 15893602 14981090 16086439 16608171 16450098 16730720 21952680 17074195 14351477 17640342 24062241 22424848 11229503 13876572 17384350 11144358 18823221 14103150 19206628 17607539 28585102 23115710 11607550 29033581 19919447 121979151 13298424 27772827 22115604 23749099 22418094 21391167 29451205 23805487 22016651 13527473 33326916 29733838 24340549 35119630 17514285 13086355 31286721 24627378 26024813 25277844 19919884 15285959 fructose/glucose/galactose 122519168 78812263 88968127 60381676 173344979 134963211 298929828 3203345 59274011 2717234 125522551 68809019 20326623 109496459 6017182 2854979 11352539 3060530 41777322 128104017 121914573 69429548 82190664 115076893 176473320 521501 2093221 146332627 62984328 15322497 3787124 39109987 66442623 121254547 120212280 2294988 89716696 7171265 55161211 81027522 70681275 37107065 143354982 118713254 1312013 68533784 1822668 168424342 5154047 165647831 42296510 2202908 35388272 6449158 5551290 1445433 2310381 33639924 160626877 57277696 4383816 86887898 93359997 86418840 98964987 3499469 2150745 972029 116949087 3694155 88798094 96166106 127397952 165892954 5924769 151470758 17544052 115808860 175029241 161963398 214988298 97451232 77383003 95958220 4161149 fumarate/maleate 347329 268207 394384 254957 197364 380098 206970 343538 262365 209322 180240 271037 366643 178962 654571 447229 457435 383390 367735 170526 152402 294231 222586 156488 82093 483159 453530 90190 216686 475443 391891 439272 143014 148573 321690 272312 192745 240377 214857 165138 214442 321030 280279 445434 629015 411549 273185 550705 127010 412293 135299 173881 513635 314203 399606 363024 358785 354554 190539 87031 283020 467024 179821 137742 355192 328380 379090 402476 425184 233803 430203 273042 143292 161694 82710 318952 148902 504962 293180 226316 111316 121449 278903 280497 272013 511612 GDP 82672 82178 55866 118334 61882 361745 49166 191738 171485 84664 26559 16198 70419 76269 25589 17770 39949 23725 23741 132568 85726 18053 22563 135979 66996 7290 67289 38252 113366 94847 93634 85917 32110 52994 55767 195912 143464 117380 204643 54110 161813 254761 89468 42899 174522 99340 180325 58719 144370 83185 34535 91059 116890 127103 17293 77874 44932 51564 75102 224284 44037 122159 80940 36178 23906 5244 108697 65154 181119 29133 12789 10707 13311 138945 127037 25102 44060 gentisate 8607302 6720820 8110788 1073606 13871660 880991 260909 1203193 2408386 10983756 8696012 8828223 3647197 1430986 6075476 3730318 4166741 845974 31772256 3188714 6664376 6474992 glucuronate 1028876 557742 570146 457498 578958 1025705 604999 463073 1367246 415573 618517 545048 432219 443426 1025428 347215 450600 381405 625632 482496 404927 551537 569533 469991 395109 521276 263885 315463 249452 234240 245640 268602 177612 171596 553923 162598 337514 300077 166405 211731 295694 320747 199355 368506 509217 225900 390506 212024 396629 382379 449895 307063 200384 273702 392921 356302 242061 190302 895176 206454 238763 726315 408594 597450 667973 1161093 495829 790510 657461 998316 573827 546724 564222 622891 699666 972349 1140728 669213 512538 666827 566314 899565 582934 783454 596745 404663 glutamate 31871803 45154004 38866996 53707202 33323675 128500929 31609186 74953707 36430484 47292150 32543843 27738891 35810800 21271007 134182440 44074203 55338890 41035942 34986453 20084680 29378989 24151947 27811818 20459489 23581279 60685681 66868223 28373247 27995057 36561616 28694702 29838989 15039407 17006816 44246269 31069151 32676429 24966506 27557832 22599399 15349676 31480355 33940011 37530318 245838041 55056097 28723391 41793077 31517106 51971954 40115935 27655555 43467419 30940875 30696635 27901417 37799878 40223725 21919342 12052045 24883074 26738379 32705831 27797653 32307955 22792804 50208047 49463421 74451711 73389471 62028578 32974422 31863921 50437047 39659186 31494334 49361585 49103710 30563245 65751757 15635719 9219259 35411849 23922777 23154749 65032773 glutathione oxidized 3971692 37431 246497 23095 17495 91223 6084 5280 51825 58756 131764 10709 14968647 73841 25906 10873 3695 155163 119703 78693 22819 30130 867119 13569 19054 glutathione reduced 4721631 glycerate 57032 119775 83068 97687 62378 124110 46575 216697 54160 71707 76525 69613 88067 54245 54847 157136 98882 80613 67889 29946 52425 56775 66640 39578 34492 94330 257267 28938 44478 81806 54469 261082 36305 29534 55028 87031 47329 83858 55491 36757 46982 52531 62602 76874 236310 63104 57913 99929 28613 120325 16394 44865 104261 62576 57457 82180 49621 84480 46679 25021 44721 103851 76281 75231 458862 118446 107646 94904 153060 94322 265336 139677 46636 41140 68019 185545 63880 154070 199329 66159 85356 20446 71961 79705 62051 147167 glycocholate 3453108 108810 2476594 1872176 1931573 698239 6462942 2506038 1883059 262563 1076462 792251 901726 5790910 272584 990304 14694346 88541 620998 250098 943274 4958716 1084036 773481 959639 684505 1698037 1402246 729582 908286 4050273 5326161 240846 158779 823158 216973 797971 460434 1643288 1971125 1450813 553008 1863589 2143414 3244121 2332492 1076994 2973815 1930661 201547 640406 2050908 189921 4712569 1365569 509486 940453 2648868 835603 6819508 1349002 2067129 4153976 1431557 5506938 583641 441261 929723 5997757 548742 4719246 340116 817320 358181 1638403 391169 636513 958609 1677540 367503 8217743 631552 552394 glycodeoxycholate/glycochenodeoxycholate 6148901 128241 11675680 1786156 4071869 1131960 28212661 951435 3974212 2752106 224286 12035362 6607486 3873040 25279282 1149298 2278671 2540791 29009034 628951 5553231 588745 5186563 17798081 11176641 10097753 3659893 4953025 10694095 13931569 4400469 781030 25556877 11252966 134327 221678 11355065 660961 1377488 3270551 3938972 19327056 9309512 3094993 4281765 4724262 5933976 10362786 5636765 10424427 3782920 926674 3069190 4836694 369042 13669547 3737496 3481529 6810324 6161527 7139136 11939450 7400330 3612201 8888574 1232643 11913962 323398 320496 4531017 22822393 516651 8508769 302279 2258738 1780744 8791988 611682 558300 1955602 10378206 1101181 42009132 873063 1236562 GMP 22332 86861 148840 1788244 350030 127797 231877 55711 407197 28513 41412 19911 35136 39366 135913 40058 71912 139426 104748 3003716 99591 15083 133186 48966 307174 20851 120485 183911 516498 28355 29486 71732 65956 51885 42653 249963 34045 16665 19888 49170 3707 56600 43838 126627 34170 196210 hexose diphosphate 60778 33542 9944516 68105 86787 65711 33480 20671 74231 8836695 83054 37685 59309 44660 222851 5530 12998 10526 24478 87486 18561 4781 hexose monophosphate 275187 267329 288855 471960 262908 2772013 203464 2351706 874560 449719 71916 171671 181257 1575791 294317 404256 196348 138850 91728 314930 183606 97773 456761 1115359 157215 180530 633977 314135 246832 141493 103639 395514 296149 365746 313226 147342 81072 183769 242320 483604 719481 11969331 1108766 158799 1008516 1512802 576798 88605 118167 1181882 386885 702170 272309 1420344 2087431 166420 176928 610044 423430 53358 293607 157659 534714 316715 1528158 205481 484924 192320 278499 204499 601640 432156 920980 330372 152579 77184 612268 340081 177874 1019764 hippurate 44140558 3237845 16883669 1526131 1081246 27421007 8064660 978612 4022147 2035967 13790578 144765659 19776030 12425960 2191122 777688 70149909 11923331 12531309 14785192 10485297 3293741 2727324 10406451 13008568 805008 1267023 3852389 3522054 13325391 899631 21155933 5557769 24849430 16570941 1407598 23758862 21221519 1021239 2712017 1621321 3277420 11171408 6594129 6895667 1982511 3845704 2020193 9012185 15631542 11443453 4820844 1556780 2477150 5495048 1061799 10380420 241488 2682250 17406325 4772611 4746698 2595298 6209995 1223998 19855395 1605134 5220646 28366818 88701553 32041204 6827981 89006183 4128110 17507145 3103427 1681052 5732534 4364418 62859874 4653291 20181184 400404184 13645102 1443199 640583 homovanillate 1844 981 6120 1368 2350 3253 2862 1695 1473 2011 2274 4679 1638 19647 16947 3764 3090 9315 2792 14504 318 12017 7768 5395 10196 2889 1916 3290 7616 4889 3887 4008 4336 3918 1403 3546 3361 2695 2511 3505 5325 4232 5349 6388 3539 2875 1909 3416 4893 3763 1778 4354 7282 5744 4425 3516 2917 2214 3933 5693 10840 5023 5701 50184 13915 3721 7890 12600 3148 12661 15042 5112 5598 22109 16118 6031 5428 4504 3349 11353 5022 3926 6243 3183 2888 hypoxanthine 217157 2032242 188971 2187168 926316 2371092 302378 1802982 286664 1493992 427418 331528 77901 216989 1372959 1602803 636815 440749 470634 407274 431810 248152 235645 148630 22932 1175807 3136665 34518 240850 185633 326738 1189173 171554 219002 469743 908615 320982 1304292 192617 350786 61905 250943 685334 624643 834912 760533 265703 1069675 567439 227660 100821 474317 2516400 238203 322314 269925 591858 585777 74529 66183 297496 141485 854238 289266 35898 388683 569862 584298 1300518 509606 1865516 604458 377245 325381 356564 425286 704096 1004754 972682 298076 44950 65647 267152 269271 171684 910189 IMP 154697 229271 85147 663381 161051 40973543 152330 363457 91226 1178988 30981 11175 120540 5233 396845 281322 71764 54298 19562 152891 30153 20191 11830 11137 137455 842319 101439 49840 139835 121967 6860 105613 40303 75878 218383 76878 312465 38830 18427 47791 29294 203779 212594 60326955 464009 136277 240362 411923 95187 19304 1236142 47517 155601 148204 203331 289251 52969 129672 129286 364257 35784 99285 7487 158821 150083 303264 15849 84183 68706 107655 81425 6913 65131 299201 293793 63596 55106 78902 188182 48881 42764 290481 indole-3-propionate 9411 4248 2544 259 78 2212 5278 138 5021 15148 11379 10951 4123 122 81 5937 10163 3529 158 5176 6190 1927 4036 2061 3281 3353 5017 16567 1205 13283 9310 314 6859 15881 1758 4156 1226 8921 843 4064 6680 1172 3969 3987 53 4295 4694 16192 2736 8431 1476 1558 324 4072 1118 7436 17936 197 11582 6457 96 1438 6136 2002 648 1041 4569 indolelactate 1251498 1201696 1728135 120394 234824 513758 1212734 211471 368497 375917 601184 1087937 1056583 830687 1980838 58259 421359 1148078 1040104 1395288 97039 801555 791433 834634 933558 2006214 415322 669884 811044 1230933 1059131 947906 562570 662707 788310 209678 526374 986593 545225 407987 751620 1789241 762262 1016079 736732 858772 981239 761120 856257 1065463 841938 646288 1138762 1197234 951358 1118482 192623 450241 667311 870887 871150 1769096 737151 4700408 1185920 1353590 356463 750089 780096 1185268 2859046 1921521 1298906 815329 632274 1581850 520911 1292919 579670 1103884 1423390 671579 754464 1254670 291084 463638 indoxylsulfate 6258003 6019150 5398760 26457985 24031732 2625391 14981451 20038798 11456880 8983684 1822863 3936806 4828614 24578423 24239952 10363707 5419848 10813549 5549245 28367592 26028394 6699709 10300125 18554659 11255795 11499401 16111934 11915070 12930481 13408677 3024936 4587552 6061608 19054286 6285926 14834881 828125 4562136 24115496 14887106 2466167 6406560 24183527 2218608 2815692 34313947 32662793 27438227 6335868 21796981 19415170 3364474 26669520 25454241 19327092 9569214 29251973 74970 19823237 13428382 11666174 5248185 38662089 10124152 27894997 49562175 23679620 261506 4082380 6145022 1584579 5148693 1280492 3627191 9549335 5981589 15010015 1628603 12717049 inosine 85499 1381652 2183752 381791 1369865 210982 395849 59341 262342 64295 168688 744207 1041191 189028 145182 364263 794327 687666 117717 76052 185669 791768 115405 81534 181911 601075 140957 79712 223713 256609 185367 691614 66808 151911 5102 192881 477350 248666 258346 320388 105861 377205 1510625 9367 10365 302666 645359 118554 109942 43300 167952 281572 19988 261217 41160 927456 130572 322897 253772 345033 306481 537742 415715 277880 264957 276514 582532 243984 598018 328251 437989 129471 155597 49212 132341 98193 901655 inositol 34507887 43965902 37481648 47350885 41700400 57215172 36231754 40125186 27981448 48067065 51056334 58098720 53019678 43989161 97165535 48092956 37734571 29651750 33199191 63786352 42981178 62310133 55261275 42257867 55069429 52954026 47225273 87931404 63549655 50594225 39924569 55212077 39959703 60868720 79481468 51662283 64367682 49909216 36895722 23636554 50620969 51373170 53527383 18967164 62364447 42576061 69134718 39905831 75346147 55450190 62762772 50074343 55625158 39807397 48677130 41696278 46967267 49427468 49269909 66025447 53068255 52177713 56270609 44061917 69177845 48448975 48376917 33234912 84472411 72020162 45300426 63080029 41690660 63956953 72605257 33130512 76993415 58086918 57433869 59645286 59245164 93703328 58379197 81929716 53534356 78455748 isovalerate/valerate/methylbutyrate 5589952 4380722 4538628 3134069 3928453 7144726 2858411 4847534 2767419 3539769 7133446 5688157 5877708 3622956 2511377 5409306 5678468 9600658 7878796 3069598 5177925 7308591 7126431 9367020 8891794 3308331 49528519 18547439 26916529 23553243 2818199 13492014 12259603 7938039 2802430 10821151 4542382 13678073 7273343 21922099 36473238 27864663 54152112 1313351 6535792 31369922 30427474 43049148 28807461 68282669 17914419 3801897 25968999 30373048 21480219 1004060 19273804 29246154 24804375 28896419 56279405 6242175 37429979 34130973 29958267 4836832 29289388 5985425 17692858 7424762 5945441 1557891 3570098 5679799 25621211 8450217 4364098 2999336 21880465 42395277 29042780 3118455 10217117 22248052 7874799 kynurenine 116291 67820 101780 57779 162572 80894 118321 153729 lactate 8917610 9503627 8210613 9770365 7052060 5346030 8044136 11980392 11106881 8575060 5822017 7422218 8354210 6985065 14537771 10209255 11025355 10494553 10367115 5832647 5747119 8437551 6685541 5632856 1697487 8987382 11221919 1807625 7032537 9801587 8819997 6690181 5612497 4971672 8686847 7373258 6983627 7615328 7024397 6901141 6080701 8650427 9580245 9952368 2421079 9819057 9172413 10175534 3313507 9852042 3119386 7934227 10311151 8394532 10291437 9079891 8314176 13531530 7549866 3219403 9302843 10415620 8707091 12541246 9303257 9424634 9916088 11168442 12303858 7474272 10184230 8502084 7812372 7004766 5060545 9155726 7301471 11179374 6789944 8199183 2349192 2611643 8062871 7362815 7313156 16179933 malate 914012 702447 1035297 662358 514384 991818 536210 899662 688683 549739 468305 704070 955400 547407 2017341 1390389 1428290 1189422 1145230 529484 469892 906411 694685 486312 246933 1159955 1092404 215966 525325 1149888 945951 1051494 345490 356403 777597 663392 469393 577526 525565 408413 534909 810478 703172 1132384 1572948 1034617 690939 1390002 309019 1056663 335478 442713 1308922 809195 1030774 946973 936009 935750 493456 219831 751695 1362286 499769 1015855 381157 921568 1076300 1118240 1193379 649406 1199322 751917 383509 449095 218595 886613 402659 1396904 808868 628245 299428 323427 782810 792672 773581 1457473 malonate 548724 490221 560756 461331 445706 321475 481356 400762 455233 529601 426335 451766 569108 406133 541837 383866 567464 509273 457923 563691 377107 413609 519766 425609 422731 656080 572790 645674 681672 476702 485685 493074 471076 444713 425350 437899 407885 440266 478561 436858 451753 559919 698787 569703 348658 446070 607661 583488 1188441 657500 362180 638518 472595 674356 568627 384654 369438 519730 725732 563674 505775 705233 639738 272805 886961 645475 502262 718385 527368 901366 460396 531695 566155 580270 581948 702143 645783 539391 584750 528733 762979 760896 555335 541482 535979 550810 mesaconate 6221132 2597828 5927812 3332356 2198696 4884522 2440595 4610870 4725302 3523704 2390166 3133656 4273985 2933022 12009920 4252208 4591708 3326746 3588744 2271992 3021001 2984635 3229864 2107804 1763110 2710496 4258263 1147890 4524247 3122158 4165696 1185374 3799949 3532286 3021229 2713318 3210790 3556476 3312718 1855178 3359364 1912117 3528639 3520050 1213711 2753976 2697864 4047191 3160936 6661518 2394935 1311007 4378919 6245685 2758651 4018758 2770601 2232053 3217228 2340138 2512160 2142710 1335902 4236959 2256775 3192523 1947373 2371809 6004114 2097233 3649809 3258857 2242585 1916681 1154368 5485438 1296788 6960843 4847887 1462047 3592290 3521138 7356830 7716079 4535504 4769985 N-acetylglutamate 2299844 1691409 2255396 1099125 2023469 1504735 3398734 2070444 2467803 2331801 1185283 2839484 2098717 4128546 3055505 1831398 1872794 1426790 1585521 4004527 1479218 1879374 1448555 1326684 1849443 3257111 1688965 2656564 1727517 3449074 2240447 2129204 1934273 2768281 3239919 1393450 1552303 2057697 1027947 596703 1640653 2400280 2594928 4130342 3392028 2191996 989701 2018948 2206478 1704358 2105339 1769973 2098441 4289465 2861042 1106853 2759606 2458012 1428163 2333977 1575676 3489417 4000703 2006411 6026061 1465571 3478395 3181695 1536645 2971733 3346903 2137499 1533345 1344279 2695785 878391 1519342 1755208 1537946 1896614 7082345 1049501 2610788 1493446 732158 Ne-Ne dimethyllysine 68278 nicotinate 396373 559840 oxalate 904733 1144056 796064 550662 199261 326943 847328 381375 206280 958875 432432 903311 956626 765413 2649535 734697 879157 1133114 882386 1154863 1197925 837100 428117 487774 2480247 3632010 934579 3767750 541287 556768 513398 1088882 373808 411035 703662 762039 535241 717359 675652 703135 563888 654014 724432 500353 3308961 575222 431252 963109 1039911 944602 763598 900611 844161 348016 747353 558130 397956 639777 850127 784790 436914 1115109 837709 308412 648993 813137 453489 461653 471823 984209 769911 822551 708957 676448 513400 894177 842984 819202 931861 332311 1209046 441351 1011727 1136259 382814 505017 pantothenate 62765 95073 68479 90922 90184 369864 140682 99747 35916 92380 71564 62559 54369 272090 267242 121467 102330 52762 63713 76708 150816 56692 79130 53629 113238 121582 34259 107998 45129 103109 174894 169003 75578 98909 78652 167748 186381 48865 63044 84757 74785 59134 53978 114875 61353 111578 70640 168173 136430 104207 61045 106089 146279 57079 75246 82021 83471 51361 90609 77749 92747 191288 154962 148971 129616 147494 142905 166278 333681 517664 139618 160851 198910 651159 145228 170396 208460 155194 178180 68339 145148 279261 115536 118295 116924 60619 pentose monophosphate 41764 40094 28334 292826 13878 23344 134077 116961 PEP 2816869 107498 17744 61785 6864991 260755 144073 phenyllactate 1126447 694169 765545 220691 538625 426568 993237 231024 711857 353290 776449 1159988 902246 681818 1472870 432852 872303 676071 5519962 512722 450140 448022 772111 878681 612515 700250 732877 1327628 677048 740995 741640 936472 870082 261019 609296 938607 342255 414759 643999 1332889 784162 897192 450142 766773 421863 330650 3887246 1052086 575585 510923 906686 1018675 734416 762873 343802 584553 389703 835374 853494 1594709 615231 573687 1023225 242359 774620 922227 390486 1063085 951636 186125 255877 430058 380448 476560 974985 634003 458612 585729 883363 527034 591389 propionate 1308390 1395746 970316 722308 1056300 1152263 2463220 790290 1090273 1095486 1172757 2105404 1570008 1192098 1412905 620639 1071190 1356653 1981808 797288 964502 1092163 2000777 pseudouridine 716106 877554 764954 710076 1049517 951659 838071 975052 541114 856612 888749 687362 635864 906073 866696 850572 908578 825391 765927 852802 1281055 830566 1031337 886837 890828 300314 564594 798709 723951 278987 323923 343018 643197 674007 998703 320990 1276471 273413 558383 1434819 667960 377663 675857 310648 818559 323177 902482 393610 871287 410021 864303 410218 532228 458815 263917 309242 240627 235872 476148 838223 468005 312123 491408 747158 591599 713853 457829 446243 637404 1905296 254796 774302 1007665 1052086 1101368 361413 1329953 439618 905214 1444959 1213244 1499892 1586358 969258 1081686 502085 pyruvate 38133190 40416568 17426683 24119660 13505755 61298396 17999634 216479569 27820360 198705717 56994533 30672358 11252019 433172240 306225913 65458114 26536440 24402592 13245429 307413027 413706738 24919187 106356822 109210236 91916198 49299155 37366241 251570079 157456506 421978647 29953671 269739400 337264151 590917320 59565654 50770792 109455596 278842634 54821566 192091531 203361550 quinate 317121 63299 251444 quinolinate 294027 660623 746157 95014 223133 260335 409070 414140 54816 444060 256370 901038 747159 475266 360592 224735 378620 826082 536449 798374 307467 188045 368811 454594 647893 704673 762446 744899 556269 433858 373743 393524 373838 513709 349455 260715 653080 505064 395435 696628 442787 206522 227937 248723 545380 314593 535659 444522 806221 778195 474804 162162 720523 633846 263211 341827 159010 212554 383190 816071 597736 432883 251146 369691 732314 425280 170003 319488 1961463 512175 700837 439166 363611 293296 475602 262669 828356 314322 555897 517928 468681 726598 838316 481549 241024 salicylurate 1076418 724862 1874150 796440 726877 918224 1123482 682523 570127 164337 1723704 418794 2854566 2943823 837170 187 321 268629 286327 697752 379128 441 158 428 63 78 528497 93 469697 569367 118 274547 702758 349502 79345 163776 477273 136649 319 531746 652968 22936 737513 33004 901314 88 319375 214373 109052 1151191 406264 642086 909164 sebacate 1078169 811312 802413 662902 644084 762288 805149 757554 976501 1022605 827227 682357 914215 784526 950457 1366568 1032071 887908 641137 828471 1892685 764345 1319196 742533 845729 2145791 1140969 1268953 924056 2249130 1547746 1284966 1118213 985240 1172227 1209198 2414912 992880 1060613 721801 1054340 1281403 1018631 1013455 1922778 899276 477585 810971 1193492 504084 738534 964251 1861637 1850845 1120158 1258150 1355344 805033 1176166 812459 910729 1287741 956805 1062515 1538880 1051301 1911993 1396674 1425207 1022127 1181437 3000522 921427 1028826 3710616 1087690 892934 1072746 1994312 1249025 859205 1684872 1235710 sorbitol 846676 360463 468876 289866 255068 613600 462038 593171 371607 696341 427313 665650 806464 316720 1873250 836421 488108 628187 1412388 342247 204552 464954 391919 692883 588478 503646 622226 180632 261846 1301509 457099 688944 2853815 259485 405139 243107 178136 558374 180892 264891 386528 1018637 872779 3412134 816551 586624 363107 836367 310803 946810 195989 448113 445635 333077 550901 409001 2407809 634054 3409768 181124 427968 952323 442348 753087 802055 398482 2966291 415151 468707 221722 970783 3795481 499393 451017 113395 278962 275440 1030782 288433 116170 147060 268396 283511 846395 247956 720327 suberate 1648448 1710567 1757250 1971518 1707041 1797402 1565927 1857969 1985468 1767057 1975795 1677355 1711969 1817547 1917224 2188908 1863716 1931177 1748592 1889887 2085795 1663483 2484774 1852913 1579808 3650892 2312969 2790926 2008620 2431409 2242345 2964545 2164777 2480938 2948628 2634218 3007980 2139744 2567157 1136760 2052188 1889906 1800093 1907104 3775437 2150883 1214138 1846786 2389250 970223 1586238 2308040 2209847 3019553 1989916 2037513 2856456 2128145 2232056 2223438 2240085 2775927 2428132 761013 2664360 2905442 2263980 3622485 2778058 2359774 2255073 2868407 4000335 2049146 2799249 3287740 2498407 2114344 2145131 1972068 4309726 2998052 1326749 3203706 2042867 1272481 succinate 136076690 87424939 143595412 148267903 124851716 198651004 107315102 199405054 171352624 181789788 99406582 104244527 133061237 88719566 102547252 107270307 174875916 130033350 129502866 85041812 93500524 90701872 159153371 99961774 73576652 82934723 120925595 76592355 94407815 113253939 128601322 35820404 84893989 67283907 70989443 97977184 94942347 52281855 93564822 89291763 90586045 126150906 113826923 129703269 90682697 145664611 175829763 167941598 63898873 165555668 93496589 99570904 92795753 180217717 126615409 142381434 120083980 220726710 111601571 73934638 120751626 147259927 84995839 148612449 182669421 99973423 129822153 175814804 193376838 136733301 118828588 87578943 85708301 88820517 67306893 129018773 92598283 139255857 86162164 177854668 88611447 76539190 154480395 127375816 155122757 249548232 sucrose/lactose/trehalose 15624562 1425467 3814714 1652076 1266487 9716500 92652638 3460883 79618037 3291902 4757984 2592524 4016351 9481683 10460585 1459942 1458243 1942255 1781118 982770 1454476 3579861 8553512 3420971 4790987 1636499 1427899 3224904 3858888 3305980 1825445 4973390 2513566 6244074 633984508 1213716 2599448 4357080 2207746 2232169 4696290 7118898 11825799 22246641 5903491 10632500 4256370 6899357 7760182 4593404 2718750 11151580 1143226 5140898 10732753 1162098 1374196 6065823 3305677 3134774 5310518 4084859 3489127 4731486 3017182 6196193 1715456 1129513 1259629 2037994 4597749 2990805 2796232 2011369 848283 972209 3841978 3447381 3961980 39237284 11024097 13161777 4797955 11578950 1624186 2625365 tartarate 1143603 90887 83905 90917 5636349 1060099 43866 400742 4813002 113243 22742825 2378678 106435 640397 361057 509234 546149 taurocholate 525532 1769012 taurodeoxycholate/taurochenodeoxycholate 138835 530627 60411 3245580 595345 186962 368237 85509 4095224 33940 901597 224980 27437 155343 1229155 657962 1067594 24036 560565 279331 10222 690296 138141 49746 124359 1747394 95168 47501 29471 44952 87495 482570 218360 53261 85732 68284 243542 391608 28288 146844 130694 536683 185870 78548 107559 688949 356612 264858 136162 34583 349798 1473877 1189233 50880 46318 56559 282603 52355 246592 1352417 15221 138979 threitol 2812460 2593016 2460836 3335268 2006575 2684040 2906969 3172361 2807413 2616092 2319211 3660202 2905637 2546815 4238204 2839933 2625771 2131453 2608082 1924865 3502378 3824844 1730116 2009121 1866789 2370939 3225295 1433372 1656051 2989252 2315505 5295055 1296915 1529787 3539471 2063924 1799253 2704060 1745516 2970011 1834327 2200440 2721629 2884883 1255533 2833885 2602421 3121735 2613020 3850317 2095404 1879572 3359743 1720998 2302704 1624103 1846700 2862324 1825613 1294186 2551812 2400492 2038051 3967947 2309990 2828881 2951841 2343184 2463225 2689800 2722581 2123123 2505353 1307014 2170037 1682681 4368537 3387020 2051989 1642238 1542405 1985350 2239504 3132394 4567967 3006160 thymine 11422 13542 12221 11944 12008 12090 12999 18411 8957 15010 13697 13569 12918 12768 16057 19891 14138 13963 14172 15039 17984 14720 15626 13879 15501 15869 32746 11877 9826 9826 11681 19147 12303 4540 13435 6793 13166 13883 4881 20418 6964 10316 6183 18618 13249 15520 11958 17917 11501 15870 12555 11624 14848 12448 9337 9742 11009 10359 8624 10759 11719 14358 13159 11130 7012 14794 14844 21229 31448 21842 26691 10241 12860 10019 17206 16288 16277 16958 19079 10336 12389 19537 23953 9654 11495 18821 UDP 69539 98408 119790 368939 330516 260377 110457 69543 87151 139237 261960 31024 99095 66396 83306 242286 92992 260929 289697 732283 352718 189509 415425 94315 371206 389798 275012 291010 43443 89797 123551 105601 74534 790619 158130 259188 118243 UMP 15491 39833 67989 188590 948199 545169 196501 102857 63840 68919 93745 784917 21473 70638 47163 45869 92095 124464 65930 18238 19405 26301 95777 176782 493239 272193 12790 188608 119394 354415 76585 202205 219403 518678 119484 97213 60127 48714 60515 876516 100757 27500 19565 59286 40465 188168 137569 55630 320858 uracil 19340616 26264352 16767714 21311915 18547982 50056332 11405483 18051885 16015722 55826466 20790922 9930791 15954955 13949072 32276765 36014572 28108650 28777282 23482161 14763997 30232695 15273404 23471028 17653930 6215611 44882943 32277678 9696506 20880178 21430199 26595595 15387884 17210092 7448058 18651479 21735260 18225425 13908427 13908310 17922141 16408606 26518945 27845473 35578089 29708530 39608857 23121899 67785907 10022263 20596980 19853689 19886886 36781827 17007143 31531392 23692348 19017609 19108885 21807611 9100229 23722866 46440064 24934177 35814176 36412244 16540953 23715613 25878315 34362057 23906722 32754179 19934182 22123843 16105931 16179343 37393092 22971477 29161909 27730500 23313860 15010846 8161224 27944502 20000266 23106479 26590519 urate 1562423 2444412 2082019 1910601 752532 2611828 1649370 2159639 1379897 2094407 2213683 2399982 2159106 2414085 1808758 1884827 2469590 2881786 2409794 2102998 2239334 2149755 2706916 2529974 2695064 1525602 1866043 1521727 1697283 869212 1450517 765116 733822 505133 1872456 950027 2227407 1407422 1269341 1663437 1569021 840538 729957 1195130 1275529 1340500 1326581 1408726 1785239 1851775 1905521 1540227 2221857 1745422 1263599 1426097 899984 349356 1157551 607708 844350 1365915 1055981 1156362 1646166 1448515 1469969 1736751 2322680 2040698 1472413 1318539 1863549 1746180 1428395 1338272 989725 1818422 1708731 716136 1958350 1480338 2028489 1650613 1942125 1340212 uridine 1358704 1871721 1075748 1311712 983027 780681 701776 263277 709836 1469510 1601990 701540 1164063 1097637 2194121 1645539 1524030 1955794 1745440 1041286 1660535 1141077 1424746 1238818 358638 937756 424749 611662 1501496 1285089 1079101 1181711 1212339 567653 1304283 1225727 1022229 878310 933005 1361704 1091152 1574476 1534070 1450579 1300109 1129685 1559437 1725145 769032 1184516 1598701 1507739 1421584 1045954 1445908 1466495 575791 222993 1371775 591863 1798479 1152167 1569753 2126572 1399294 1160019 1591444 1273269 648542 1900117 1445338 1402103 1819818 1207515 1359901 1774031 1638815 1596952 2247740 1641643 1258030 626322 1669828 1170514 1380920 548567 xanthine 7912020 17028757 6986885 13222724 5922922 25135733 4022035 22566748 10122472 18380617 8019979 4118680 2934086 4236801 12593355 14341821 10979668 10490593 11123005 5224836 10741784 3847509 8502494 4343520 1302033 21161435 35706442 2762972 7636293 10558279 10933413 30822798 4490492 3626225 17839582 11156919 11891375 9525486 5736572 8871951 3732881 11081985 12265676 10449783 16084369 26566240 14858756 22439814 4401499 18226624 3484172 10855672 17407433 11702620 11601442 6683319 20639060 19477833 4061057 2512540 8190268 13565276 15608960 7831583 14424400 24236378 22008369 19425094 38318911 27230713 24090752 11715773 16987013 14483631 13321837 21239366 12028076 21916125 26167767 12076913 3456478 3123292 8667954 5618580 7762390 25676328 xanthurenate 143013 138028 131750 64115 450471 307451 56907 107325 53700 92909 172567 83467 92903 160522 36179 57730 63021 17189 50230 24347 37834 56162 34349 39228 123804 32954 35199 32466 96003 14348 55606 25510 70114 49482 28311 68542 31446 40319 76731 54491 37082 2-(3-hydroxyphenyl)acetic acid (mHPAA) 1061 892 559 157 78 781 412 72 486 104 409 678 319 1147 1205 340 3970 1010 1495 353 1688 1750 1404 2709 4205 1334 2793 2156 1608 1764 1391 2298 4530 774 3857 3357 5052 5507 6107 3350 625 2190 3198 995 2641 6399 4049 3579 2332 6253 5685 234 919 2521 3539 2380 2659 4887 522 478 449 222064 2400 2508 1464 1247 105926 1819 1139 2511 645 968 625 3-hydroxymethylglutarate 26809 23323 25641 25694 24718 19162 26274 31392 26912 31339 23646 23542 27777 20863 28662 19176 28502 20180 18016 24402 31765 27203 32600 30677 22766 28406 18330 32694 20182 22957 20935 43553 21271 23565 23216 22481 21101 21624 20029 21428 20221 20065 22065 20090 23339 20461 17895 18823 42461 18953 26578 21849 20742 20416 19567 20091 22940 20511 24026 29698 20737 20987 22791 25569 17004 33347 20914 23582 18395 23176 24563 26752 23756 23713 25907 29010 30548 22667 24218 23854 29828 30131 22022 28959 31432 20896 5-dodecenoate 8416 47708 17237 12344 23111 25616 10548 60674 20794 60255 19004 1228 19642 13720 10617 26135 27184 27199 14377 21785 22286 10084 30634 12162 1689 57461 52244 4262 11061 86421 61526 8404 59058 2816 18392 28439 31134 6073 25148 15956 22155 6105 5929 11395 1567 32749 20407 34559 13378 41891 16463 10267 49532 56891 31336 43475 5559 5189 10647 5863 11156 5445 7846 2909 21627 4488 14894 22785 55981 35684 7882 6029 31553 20917 13673 63855 11556 9916 25444 5818 33085 24536 45885 11596 45347 28778 acesulfame 1344 2186 94758 8662 992552 585574 1291 93936 544483 227969 38275 17493 218 38582 17722 7057 4932 312225 9627 75 117933 69 986 30659 342598 132269 929 6234 4975 30960 114105 5459 331482 32382 71 539337 5715 6033 243581 23540 2470 26168 701 6565 butyrate 1180 626 1061 254 803 404 1218 191 873 380 585 956 892 1787 564 210 1600 1739 2928 2665 1234 763 2575 2265 2949 582 223 1619 788 1216 961 266 1278 458 623 648 878 1140 394 530 934 657 528 1157 4403 448 484 520 1870 440 1761 584 569 1691 746 520 264 169 285 743 724 1137 707 703 1251 6870 128 547 1649 3224 370 490 324 1056 1354 1626 519 125 686 260 1950 2222 1294 924 767 30 fucose 2513859 4145129 2892041 3061216 1776129 1992132 1587959 2067345 2448100 2739687 3013807 2657189 3314359 2404532 1591398 2243734 2534762 2836290 2523246 2990013 1422491 3246681 2885493 3067873 3134860 2507825 3050570 2011929 2033543 1635622 1076566 1617255 2198809 3288590 1876461 1607370 2028533 2937118 2560471 2937441 2234697 2115594 1471292 1742954 3353437 1805219 2594826 1473662 2224573 1966394 2987204 2498800 1931228 2809619 2217507 2616876 1601278 678795 2979167 3401501 1338775 2317469 1802443 1316188 5114459 2534632 1927560 3090029 3230059 2051939 2186996 1864014 1867427 2461400 1529574 2351546 1642603 2246343 1996585 2497264 1764780 2356273 3449333 3193221 2590689 2149703 hydrocinnamate 2777 865 2050 486 2490 858 1316 796 3165 3385 3969 5050 2687 1030 4386 2565 5365 2138 1927 769 596 3122 4995 401 2168 2039 623 1756 2779 1363 5259 1765 4061 1146 1404 421 3940 1276 458 1580 2494 1971 1443 338 2596 1711 1538 430 6128 1862 3046 1050 2071 2080 66 1704 1119 1168 3412 2539 1976 2486 738 3778 3870 153 2081 13577 3010 6589 4221 831 473 168 1435 32 2058 122 157 2152 313 244 3769 42 860 lactose 418351 29164 89305 31164 19582 222971 2666233 85964 2263857 73850 120710 59248 94231 198027 222043 21909 22115 30388 26098 9680 18071 61767 176875 62533 88701 33785 26004 48440 54006 65679 34810 116949 54985 140942 16611563 15548 45904 96442 23869 33323 67383 134811 253524 553803 84869 266619 71084 169689 140531 87536 47145 272032 16145 56478 226603 13627 23461 139529 51817 59183 80998 52798 63843 52850 63640 125853 23506 10987 15146 37764 93327 41621 46845 25764 7119 15075 56272 62888 75564 932682 268122 320636 58101 244347 18571 33171 saccharin 75549 124 136999 415 137870 149411 533 15215 119 31021 1719 128 382 143 371 83 74 40579 222 4019 360 213 457 364 3064 1495 210 1715 290 920 36707 80 200 38 valerate/isovalerate 2804 2672 2297 1234 749 519 3339 1375 2243 688 1476 3997 2303 3498 1453 1185 2880 3632 5941 3938 1421 2309 4715 6019 7844 4149 1509 28242 8998 14125 11494 1363 6845 6158 4346 1473 4911 2456 6924 2198 11028 19485 14083 27367 512 3664 16628 13782 24078 14081 37727 9035 2115 13545 15945 9869 486 9840 15314 12965 15110 26149 3193 17038 17478 13639 1240 13022 2230 7811 4274 3331 675 1525 2395 11737 3234 2471 853 10038 22866 14457 295 5840 10206 4684 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Study_Compound_ID MZ RT HMDB_ID thymine-d4 QI22 129.0609 1.3 Internal Standard inosine-15N4 TF53 271.06163 3.148955224 Internal Standard glycocholate-d4 QI12 468.3274 3.68 Internal Standard 1-methylhistidine TF1 168.07785 3.175744681 HMDB0000001 1-methylurate TF2 181.03671 4.448059701 HMDB0003099 1-methylxanthine TF3 165.0418 3.74575 HMDB0010738 2-aminoadipate TF4 160.06153 4.998153846 HMDB0000510 2-aminobutyrate QI1 102.0561 2.85 HMDB0000650 2-aminoheptanoate TF5 144.103 2.363035714 HMDB0094649 2-hydroxy-3-methylbutyrate/hydroxyisovalerate QI2 117.0558 3.3 HMDB0000407 2-hydroxy-3-methylpentanoate/hydroxyisocaproate QI3 131.0715 3.25 HMDB0000317 2-hydroxyglutarate TF6 147.0299 6.579850746 HMDB0059655 2-isopropylmalate TF7 175.0612 6.770384615 HMDB0000402 3-3-hydroxyphenylpropionate TF8 165.05572 4.144042553 HMDB0000375 3-methyladipate/pimelate TF10 159.06628 6.492686567 HMDB0000555 3-phosphoglycerate TF11 184.98566 8.819714286 HMDB0000807 4-hydroxybenzaldehyde TF12 121.0295 2.385820896 HMDB0011718 4-hydroxybenzeneacetonitrile TF13 132.04549 1.156086957 HMDB0029757 4-pyridoxate QI4 182.0461 3.39 HMDB0000017 6-phosphogluconate TF14 275.01736 8.454117647 HMDB0001316 7-methylxanthine TF15 165.0418 2.437857143 HMDB0001991 acetaminophen glucuronide TF16 326.08814 4.290909091 HMDB0010316 aconitate TF17 173.00916 8.7292 HMDB0000072 adenine TF18 134.04722 2.147368421 HMDB0000034 adipate/methylglutarate QI5 145.0507971 6.423 HMDB0000448 adonitol/arabitol QI6 151.0613 1.67 HMDB0000508 ADP QI7 426.0227521 9.406433333 HMDB0001341 alpha-glycerophosphate TF19 171.0064 6.980666667 HMDB0000126 alpha-hydroxybutyrate/beta-hydroxybutyrate/hydroxyisobutyrate TF20 103.04007 3.503283582 HMDB0000008 alpha-keto-beta-methylvalerate/alpha-ketoisocaproate TF21 129.05572 3.125074627 HMDB0000491 alpha-ketoglutarate TF22 145.01425 7.129076923 HMDB0000208 alpha-ketoisovalerate TF23 115.04007 3.159666667 HMDB0000019 AMP QI8 346.0563 7.32 HMDB0000045 anhydroDglucose TF24 161.04555 6.454328358 HMDB0000640 aspartate QI9 132.0304 4.89 HMDB0000191 ATP TF25 505.98847 11.36178571 HMDB0000538 chenodeoxycholate/deoxycholate TF26 391.28538 3.782 HMDB0000626 citrate/isocitrate TF27 191.01973 8.683134328 HMDB0000094 CMP TF28 322.04457 7.215217391 HMDB0000095 CMPF TF29 239.0925 6.573220339 HMDB0061112 erythronate/threonate TF33 135.0299 4.018208955 HMDB0000613 fructose/glucose/galactose TF34 179.05611 1.973731343 HMDB0000122 fumarate/maleate QI10 115.0037836 6.6083 HMDB0000134 GDP TF35 442.01705 10.26285714 HMDB0001201 gentisate TF36 153.01933 3.4009375 HMDB0000152 glucuronate TF37 193.03538 4.626825397 HMDB0000127 glutamate TF38 146.04588 4.874029851 HMDB0000148 glutathione oxidized TF39 611.14468 7.499285714 HMDB0003337 glutathione reduced TF40 306.07653 5.666 HMDB0000125 glycerate QI11 105.0194 4.02 HMDB0000139 glycocholate TF41 464.30176 3.697258065 HMDB0000138 glycodeoxycholate/glycochenodeoxycholate TF42 448.30685 3.620566038 HMDB0000631 GMP TF43 362.05072 8.135 HMDB0001397 hexose diphosphate TF46 338.98877 9.705625 HMDB0001058 hexose monophosphate TF47 259.02244 7.065818182 HMDB0000124 hippurate TF48 178.05097 3.631076923 HMDB0000714 homovanillate QI13 181.0509 4.19 HMDB0000118 hypoxanthine QI14 135.0314 3.05 HMDB0000157 IMP TF49 347.03982 8.371818182 HMDB0000175 indole-3-propionate QI15 188.0719 4.24 HMDB0002302 indolelactate TF50 204.06662 4.174745763 HMDB0000671 indoxylsulfate TF51 212.0023 3.648333333 HMDB0000682 inosine TF52 267.07349 3.160357143 HMDB0000195 inositol TF54 179.05611 2.4675 HMDB0000211 isovalerate/valerate/methylbutyrate TF55 101.0608 3.436060606 HMDB0000718 kynurenine TF56 207.07752 3.009166667 HMDB0000684 lactate QI16 89.0245 3.68 HMDB0000190 malate QI17 133.0144 6.61 HMDB0000744 malonate TF57 103.00368 6.845820896 HMDB0000691 mesaconate TF58 129.01933 6.539402985 HMDB0000749 N-acetylglutamate TF59 188.05645 6.352537313 HMDB0001138 Ne-Ne dimethyllysine TF60 173.12955 5.55 HMDB0013287 nicotinate TF61 122.02475 3.817368421 HMDB0001488 oxalate TF62 88.98803 7.144029851 HMDB0002329 pantothenate QI18 218.1035 3.68 HMDB0000210 pentose monophosphate TF63 229.01188 7.041515152 HMDB0001548 PEP TF64 166.9751 9.281666667 HMDB0000263 phenyllactate TF65 165.05572 3.474920635 HMDB0000159 propionate TF66 73.0295 3.726307692 HMDB0000237 pseudouridine QI19 243.0623 2.17 HMDB0000767 pyruvate TF67 87.00877 5.193333333 HMDB0000243 quinate TF68 191.05611 4.018536585 HMDB0003072 quinolinate TF69 166.01458 7.153538462 HMDB0000232 salicylurate TF70 194.04588 5.706896552 HMDB0000840 sebacate TF71 201.11323 6.418656716 HMDB0000792 sorbitol QI20 181.072 1.87 HMDB0000247 suberate TF72 173.08193 6.447014925 HMDB0000893 succinate TF73 117.01933 6.602985075 HMDB0000254 sucrose/lactose/trehalose TF74 341.10893 2.295522388 HMDB0000258 tartarate TF75 149.00916 6.764285714 HMDB0000956 taurocholate TF76 514.2844 3.38125 HMDB0000036 taurodeoxycholate/taurochenodeoxycholate TF77 498.28948 3.21375 HMDB0000896 threitol TF78 121.05063 1.435454545 HMDB0004136 thymine QI21 125.0358 1.24 HMDB0000262 UDP TF79 402.99492 9.366666667 HMDB0000295 UMP TF80 323.02859 7.311875 HMDB0000288 uracil TF81 111.02 1.544328358 HMDB0000300 urate QI23 167.0212 4.88 HMDB0000289 uridine QI24 243.0623 1.68 HMDB0000296 xanthine TF82 151.02615 4.639402985 HMDB0000292 xanthurenate TF83 204.03023 7.912826087 HMDB0000881 2-(3-hydroxyphenyl)acetic acid (mHPAA) QI3141 151.0402 4.36 3-hydroxymethylglutarate QI4140 161.0457 6.41 5-dodecenoate QI1728 197.1549 3.1 acesulfame QI1707 161.9868 3.1 butyrate QI2285 87.0452 3.54 fucose QI685 163.0614 1.52 hydrocinnamate QI2317 149.0609 3.55 lactose QI859 341.1095 2.24 saccharin QI2034 181.992 3.36 valerate/isovalerate QI2125 101.0608 3.44 METABOLITES_END #END