#METABOLOMICS WORKBENCH rosgood_20190226_125259_mwtab.txt DATATRACK_ID:1650 STUDY_ID:ST001144 ANALYSIS_ID:AN001887 PROJECT_ID:PR000764 VERSION 1 CREATED_ON March 4, 2019, 9:17 pm #PROJECT PR:PROJECT_TITLE Microbial depletion and ozone exposure PR:PROJECT_SUMMARY Ozone is an asthma trigger. In mice, the gut microbiome contributes to PR:PROJECT_SUMMARY ozone-induced airway hyperresponsiveness, a defining feature of asthma. The PR:PROJECT_SUMMARY purpose of this study was to identify metabolites that could be mediating this PR:PROJECT_SUMMARY role. Gut bacterial enzymes modify ingested substances producing metabolites PR:PROJECT_SUMMARY that enter the blood and circulate to host tissues where they may exert a PR:PROJECT_SUMMARY variety of effects. Therefore, we performed global metabolomic profiling on PR:PROJECT_SUMMARY serum of mice after acute ozone exposure. To identify the role of the microbiome PR:PROJECT_SUMMARY in mediating ozone-induced metabolomic changes, mice were treated for two weeks PR:PROJECT_SUMMARY with a cocktail of antibiotics in the drinking water or with control water and PR:PROJECT_SUMMARY then exposed to air or ozone (2 ppm for 3 hours). Twenty four hours later, blood PR:PROJECT_SUMMARY was harvested and serum analyzed via liquid-chromatography or gas-chromatography PR:PROJECT_SUMMARY coupled to mass spectrometry. We observed marked effects of both ozone exposure PR:PROJECT_SUMMARY and antibiotics on the serum metabolome. Known bacterially-derived metabolites PR:PROJECT_SUMMARY were reduced in antibiotic-treated mice. Importantly, our data also indicated PR:PROJECT_SUMMARY that ozone-induced changes in serum lipids, including long chain fatty acids and PR:PROJECT_SUMMARY bile acids, as well as ozone-induced changes in polyamines were different in PR:PROJECT_SUMMARY control and antibiotic-treated mice. Each of these metabolites has the capacity PR:PROJECT_SUMMARY to alter airway responsiveness and may account for the role of the microbiome in PR:PROJECT_SUMMARY pulmonary responses to ozone. PR:INSTITUTE Harvard T.H. Chan School of Public Health PR:DEPARTMENT Molecular and Integrative Physiological Sciences PR:LAST_NAME Shore PR:FIRST_NAME Stephanie PR:ADDRESS 677 Huntington Ave PR:EMAIL sshore@hsph.harvard.edu PR:PHONE 6174320989 #STUDY ST:STUDY_TITLE Microbial depletion and ozone exposure - serum (part II) ST:STUDY_SUMMARY Global biochemical profiles were determined in serum collected from untreated ST:STUDY_SUMMARY control mice and mice treated for two weeks with untreated drinking water or ST:STUDY_SUMMARY water containing an antibiotic cocktail (ampicillin, neomycin, metronidazole, ST:STUDY_SUMMARY and vancomycin), followed by a three hour exposure to ambient air or ozone ST:STUDY_SUMMARY (2ppm). Sample collection occurred 24 hours post-ozone exposure. ST:INSTITUTE Harvard T.H. Chan School of Public Health ST:LAST_NAME Shore ST:FIRST_NAME Stephanie ST:ADDRESS 677 Huntington Ave ST:EMAIL sshore@hsph.harvard.edu ST:PHONE 6174320989 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN C57BL/6J SU:AGE_OR_AGE_RANGE 8 weeks SU:GENDER Male SU:ANIMAL_ANIMAL_SUPPLIER Taconic Farms (New York) #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - Mouse 1 Treament:Water | Exposure:Air SUBJECT_SAMPLE_FACTORS - Mouse 2 Treament:Water | Exposure:Air SUBJECT_SAMPLE_FACTORS - Mouse 3 Treament:Water | Exposure:Air SUBJECT_SAMPLE_FACTORS - Mouse 4 Treament:Water | Exposure:Air SUBJECT_SAMPLE_FACTORS - Mouse 5 Treament:Water | Exposure:Air SUBJECT_SAMPLE_FACTORS - Mouse 6 Treament:Water | Exposure:Air SUBJECT_SAMPLE_FACTORS - Mouse 7 Treament:Water | Exposure:Air SUBJECT_SAMPLE_FACTORS - Mouse 8 Treament:Water | Exposure:Air SUBJECT_SAMPLE_FACTORS - Mouse 9 Treament:Antibiotics | Exposure:Air SUBJECT_SAMPLE_FACTORS - Mouse 10 Treament:Antibiotics | Exposure:Air SUBJECT_SAMPLE_FACTORS - Mouse 11 Treament:Antibiotics | Exposure:Air SUBJECT_SAMPLE_FACTORS - Mouse 12 Treament:Antibiotics | Exposure:Air SUBJECT_SAMPLE_FACTORS - Mouse 13 Treament:Antibiotics | Exposure:Air SUBJECT_SAMPLE_FACTORS - Mouse 14 Treament:Antibiotics | Exposure:Air SUBJECT_SAMPLE_FACTORS - Mouse 15 Treament:Antibiotics | Exposure:Air SUBJECT_SAMPLE_FACTORS - Mouse 16 Treament:Antibiotics | Exposure:Ozone SUBJECT_SAMPLE_FACTORS - Mouse 17 Treament:Water | Exposure:Ozone SUBJECT_SAMPLE_FACTORS - Mouse 18 Treament:Water | Exposure:Ozone SUBJECT_SAMPLE_FACTORS - Mouse 19 Treament:Water | Exposure:Ozone SUBJECT_SAMPLE_FACTORS - Mouse 20 Treament:Water | Exposure:Ozone SUBJECT_SAMPLE_FACTORS - Mouse 21 Treament:Water | Exposure:Ozone SUBJECT_SAMPLE_FACTORS - Mouse 22 Treament:Water | Exposure:Ozone SUBJECT_SAMPLE_FACTORS - Mouse 23 Treament:Water | Exposure:Ozone SUBJECT_SAMPLE_FACTORS - Mouse 24 Treament:Water | Exposure:Ozone SUBJECT_SAMPLE_FACTORS - Mouse 25 Treament:Antibiotics | Exposure:Ozone SUBJECT_SAMPLE_FACTORS - Mouse 26 Treament:Antibiotics | Exposure:Ozone SUBJECT_SAMPLE_FACTORS - Mouse 27 Treament:Antibiotics | Exposure:Ozone SUBJECT_SAMPLE_FACTORS - Mouse 28 Treament:Antibiotics | Exposure:Ozone SUBJECT_SAMPLE_FACTORS - Mouse 29 Treament:Antibiotics | Exposure:Ozone SUBJECT_SAMPLE_FACTORS - Mouse 30 Treament:Antibiotics | Exposure:Ozone SUBJECT_SAMPLE_FACTORS - Mouse 31 Treament:Antibiotics | Exposure:Ozone SUBJECT_SAMPLE_FACTORS - Mouse 32 Treament:Antibiotics | Exposure:Ozone #COLLECTION CO:COLLECTION_SUMMARY Global biochemical profiles were determined in lung tissue and serum collected CO:COLLECTION_SUMMARY from untreated control mice and mice treated for two weeks with untreated CO:COLLECTION_SUMMARY drinking water or water containing an antibiotic cocktail (ampicillin, neomycin, CO:COLLECTION_SUMMARY metronidazole, and vancomycin), followed by a three hour exposure to ambient air CO:COLLECTION_SUMMARY or ozone (2ppm). Sample collection occurred 24 hours post-ozone exposure. Both CO:COLLECTION_SUMMARY serum and lung tissue were collected and processed from the same mouse. CO:SAMPLE_TYPE Blood (serum) #TREATMENT TR:TREATMENT_SUMMARY Global biochemical profiles were determined in serum collected from untreated TR:TREATMENT_SUMMARY control mice and mice treated for two weeks with untreated drinking water or TR:TREATMENT_SUMMARY water containing an antibiotic cocktail (ampicillin, neomycin, metronidazole, TR:TREATMENT_SUMMARY and vancomycin), followed by a three hour exposure to ambient air or ozone TR:TREATMENT_SUMMARY (2ppm). Sample collection occurred 24 hours post-ozone exposure. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Sample preparation: Samples were shipped to Metabolon for processing and SP:SAMPLEPREP_SUMMARY prepared for metabolomics as previously described. Briefly, an equivalent amount SP:SAMPLEPREP_SUMMARY serum (100µl) on a per sample basis was prepared using the automated MicroLab SP:SAMPLEPREP_SUMMARY STAR® system from Hamilton Company. For QC purposes, a recovery standard was SP:SAMPLEPREP_SUMMARY added prior to the first step in the extraction process. To remove protein, SP:SAMPLEPREP_SUMMARY dissociate small molecules bound to protein or trapped in the precipitated SP:SAMPLEPREP_SUMMARY protein matrix, and to recover chemically diverse metabolites, proteins were SP:SAMPLEPREP_SUMMARY first precipitated with methanol under vigorous shaking for 2 min (Glen Mills SP:SAMPLEPREP_SUMMARY GenoGrinder 2000) followed by centrifugation. The resulting extract was divided SP:SAMPLEPREP_SUMMARY into five fractions as follows. One fraction was used for analysis by UPLC-MS/MS SP:SAMPLEPREP_SUMMARY with positive ion mode electrospray ionization. Another fraction was used for SP:SAMPLEPREP_SUMMARY analysis by UPLC-MS/MS with negative ion mode electrospray ionization. The third SP:SAMPLEPREP_SUMMARY and fourth fractions were used for LC polar platform, and for analysis by GC-MS. SP:SAMPLEPREP_SUMMARY The final fraction was reserved as a backup. Samples were placed briefly on a SP:SAMPLEPREP_SUMMARY TurboVap® (Zymark) to remove the organic solvent. For LC, the samples were SP:SAMPLEPREP_SUMMARY stored overnight under nitrogen before preparation for analysis. For GC, each SP:SAMPLEPREP_SUMMARY sample was dried under vacuum overnight before preparation for analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY The LC/MS portion of the platform was based on a Waters ACQUITY CH:CHROMATOGRAPHY_SUMMARY ultra-performance liquid chromatography (UPLC) and a Thermo Scientific CH:CHROMATOGRAPHY_SUMMARY Q-Exactive high resolution/accurate mass spectrometer interfaced with a heated CH:CHROMATOGRAPHY_SUMMARY electrospray ionization (HESI-II) source and Orbitrap mass analyzer operated at CH:CHROMATOGRAPHY_SUMMARY 35,000 mass resolution. Each sample extract was first dried, then reconstituted CH:CHROMATOGRAPHY_SUMMARY in acidic or basic LC-compatible solvents. To ensure injection and CH:CHROMATOGRAPHY_SUMMARY chromatographic consistency, these solvents each contained 8 or more injection CH:CHROMATOGRAPHY_SUMMARY standards at fixed concentrations. One aliquot was analyzed using acidic CH:CHROMATOGRAPHY_SUMMARY positive ion optimized conditions and the other using basic negative ion CH:CHROMATOGRAPHY_SUMMARY optimized conditions in two independent injections using separate dedicated CH:CHROMATOGRAPHY_SUMMARY columns (Waters UPLC BEH C18-2.1x100 mm, 1.7 µm). Extracts reconstituted in CH:CHROMATOGRAPHY_SUMMARY acidic conditions were gradient eluted from a C18 column using water and CH:CHROMATOGRAPHY_SUMMARY methanol containing 0.1% formic acid. The basic extracts were similarly eluted CH:CHROMATOGRAPHY_SUMMARY from C18 using methanol and water, however with 6.5mM Ammonium Bicarbonate. The CH:CHROMATOGRAPHY_SUMMARY third aliquot was analyzed via negative ionization following elution from a CH:CHROMATOGRAPHY_SUMMARY HILIC column (Waters UPLC BEH Amide 2.1x150 mm, 1.7 µm) using a gradient CH:CHROMATOGRAPHY_SUMMARY consisting of water and acetonitrile with 10mM Ammonium Formate. The MS analysis CH:CHROMATOGRAPHY_SUMMARY alternated between MS and data-dependent MS2 scans using dynamic exclusion, and CH:CHROMATOGRAPHY_SUMMARY the scan range was from 80-1000 m/z. CH:CHROMATOGRAPHY_TYPE Reversed phase/HILIC CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters Acquity BEH C18 (100 x 2mm, 1.7um) #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 Samples were prepared using the automated MicroLab STAR® system from Hamilton MS:MS_COMMENTS Company. A recovery standard was added prior to the first step in the extraction MS:MS_COMMENTS process for QC purposes. To remove protein, dissociate small molecules bound to MS:MS_COMMENTS protein or trapped in the precipitated protein matrix, and to recover chemically MS:MS_COMMENTS diverse metabolites, proteins were precipitated with methanol under vigorous MS:MS_COMMENTS shaking for 2 min (Glen Mills GenoGrinder 2000) followed by centrifugation. The MS:MS_COMMENTS resulting extract was divided into five fractions: one for analysis by MS:MS_COMMENTS UPLC-MS/MS with positive ion mode electrospray ionization, one for analysis by MS:MS_COMMENTS UPLC-MS/MS with negative ion mode electrospray ionization, one for LC polar MS:MS_COMMENTS platform, one for analysis by GC-MS, and one sample was reserved for backup. MS:MS_COMMENTS Samples were placed briefly on a TurboVap® (Zymark) to remove the organic MS:MS_COMMENTS solvent. For LC, the samples were stored overnight under nitrogen before MS:MS_COMMENTS preparation for analysis. For GC, each sample was dried under vacuum overnight MS:MS_COMMENTS before preparation for analysis. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS area under the curve MS_METABOLITE_DATA_START Samples Mouse 1 Mouse 2 Mouse 3 Mouse 4 Mouse 5 Mouse 6 Mouse 7 Mouse 8 Mouse 9 Mouse 10 Mouse 11 Mouse 12 Mouse 13 Mouse 14 Mouse 15 Mouse 16 Mouse 17 Mouse 18 Mouse 19 Mouse 20 Mouse 21 Mouse 22 Mouse 23 Mouse 24 Mouse 25 Mouse 26 Mouse 27 Mouse 28 Mouse 29 Mouse 30 Mouse 31 Mouse 32 Factors Treament:Water | Exposure:Air Treament:Water | Exposure:Air Treament:Water | Exposure:Air Treament:Water | Exposure:Air Treament:Water | Exposure:Air Treament:Water | Exposure:Air Treament:Water | Exposure:Air Treament:Water | Exposure:Air Treament:Antibiotics | Exposure:Air Treament:Antibiotics | Exposure:Air Treament:Antibiotics | Exposure:Air Treament:Antibiotics | Exposure:Air Treament:Antibiotics | Exposure:Air Treament:Antibiotics | Exposure:Air Treament:Antibiotics | Exposure:Air Treament:Antibiotics | Exposure:Ozone Treament:Water | Exposure:Ozone Treament:Water | Exposure:Ozone Treament:Water | Exposure:Ozone Treament:Water | Exposure:Ozone Treament:Water | Exposure:Ozone Treament:Water | Exposure:Ozone Treament:Water | Exposure:Ozone Treament:Water | Exposure:Ozone Treament:Antibiotics | Exposure:Ozone Treament:Antibiotics | Exposure:Ozone Treament:Antibiotics | Exposure:Ozone Treament:Antibiotics | Exposure:Ozone Treament:Antibiotics | Exposure:Ozone Treament:Antibiotics | Exposure:Ozone Treament:Antibiotics | Exposure:Ozone Treament:Antibiotics | Exposure:Ozone 1,11-undecanedicarboxylate 6495420 6928578 7147154 10056415 7187183 6662953 7822913 8290321 9697645 13896918 12048076 12936333 13276135 10962581 8067213 10773547 10703265 7653029 11948535 8117309 8259680 6762693 5665823 4851925 8600489 7756205 7642746 6380438 5357059 5311317 5064621 4659076 1,2,3-benzenetriol sulfate (2) 425528 225231 275828 728970 1155013 1308007 1253923 7231853 305052 251365 311814 334033 270685 835872 918640 645363 34764 1490087 492917 253769 446631 213605 555983 285093 95201 105109 531868 662605 1418157 321604 536602 1935576 1,5-anhydroglucitol (1,5-AG) 71215520 70851776 66457524 63225340 69984720 73687520 73208864 69298296 79184024 86579080 85432136 102605328 101384672 87300096 103754944 102663264 70371672 70342104 76047128 67793928 79959408 73919208 89423264 71680712 83815744 75819280 79742464 95866664 79475192 67457592 66985744 82093280 1-(1-enyl-oleoyl)-GPE (P-18:1)* 4732425 6076645 3035072 3301418 2077525 2284423 2921183 1804612 4944566 5871385 5494661 3060541 2462309 2088497 1645217 2007691 3622439 3129309 5084218 1896172 1742754 995941 600834 477645 4477163 5063959 2100021 1455267 3187142 2075848 2207511 664003 1-(1-enyl-palmitoyl)-GPE (P-16:0)* 14008829 15764222 7646958 7863619 6221750 5835078 7260229 4362742 10515692 12240409 10803591 6878043 5725888 5064261 4766807 5004222 9191805 5916163 10147005 3747957 3912909 3332815 2630511 2199748 9617728 11379186 5124413 3984180 6578798 4583155 5361768 2951002 1-(1-enyl-stearoyl)-GPE (P-18:0)* 6085775 7141700 3800229 3980056 3798002 3945584 4141584 2504773 5163934 5493135 5252427 5453687 3838409 5957252 3474210 3024867 14056125 4518034 5059360 1671540 2073125 1720020 2555381 3557437 3300107 5819426 2379400 2702402 2819967 2325443 1993844 1996132 1-arachidonoyl-GPA (20:4) 1553555 1832553 1635542 1393729 869848 1242291 1144016 1041638 2095540 3257279 3533130 2305317 1637293 812830 843927 672192 1202709 1024909 1290941 818401 624433 311688 525339 1006768 1801011 1771793 851066 671888 708899 565954 553429 558326 1-arachidonoyl-GPE (20:4)* 141537920 215629504 111341552 112805528 77479648 79382568 88612248 64700600 131693296 152758672 175542912 98918376 73073528 44059920 54990552 49764528 107566584 57462636 91078096 42904356 34765800 37789352 30814064 27002242 79418320 84247176 37393608 33375098 36106420 35891832 37322244 28472954 1-arachidonoyl-GPI (20:4)* 54949852 88456080 50968564 49665632 49112008 36913940 43267416 36634304 74729192 96806200 94218296 67660864 40193344 18941568 38147632 23842352 49176704 31077708 42403016 27078732 25492762 22396376 19529846 20982040 62756712 46144340 30596522 17197320 27924940 26129362 24795844 20597184 1-arachidonylglycerol (20:4) 9587275 13322991 5655945 8681229 4824131 6128611 6763593 15726780 32899642 20445844 44121976 24667516 35064856 15452035 28283836 14897857 16669408 11098110 13691624 9023253 13696524 12874704 10837566 12380711 22421408 21719720 10669402 8292218 10597017 9477086 10657394 11160072 1-dihomo-linolenylglycerol (alpha, gamma) 4676842 7895038 2872471 4934212 2679090 3568644 3353597 7211697 8701351 11368837 10709881 10714758 9006886 6662610 7332924 7162000 4752666 3595776 3624856 2605050 4733207 3256692 3742096 3803492 4973843 6655013 2719295 2600054 2332889 2497757 3368540 2684596 1-dihomo-linoleoylglycerol (20:2) 2740221 4184977 1072774 2625052 1216199 1552654 1271026 1881029 2797544 1750645 3341856 2559645 2807370 1617168 2245349 1745877 1223140 1196065 1525936 579472 1134959 904474 1191988 1067040 1534807 1868228 1055262 709300 793240 678035 1076401 748774 1-docosahexaenoylglycerol (22:6) 11621855 24813696 9487129 16325122 9113650 8599411 8744559 13027246 22559720 13997282 26753162 19109260 28058710 12123408 23271536 12961602 9459936 7282473 9106472 8302211 11792742 11967978 9385384 11452169 13184315 14276150 8887108 5208849 8783519 7264990 8530303 10039509 1-linolenoylglycerol (18:3) 30013032 49829428 15948978 27112176 16753623 19938872 15770452 22572578 29157266 23169120 28494484 28836256 38686492 14025066 28319116 24103432 8743767 8220817 11152360 8189037 17559896 11061757 8641481 11727788 13617936 14853331 5434600 5152077 6151917 6220258 8738487 6952369 1-linoleoyl-GPE (18:2)* 229306848 250486288 134478880 128815760 141363760 121609064 116756152 121380432 189722944 185296384 179901888 129058344 132928808 69924752 113326264 109855656 86358416 71342736 76320392 41156348 39026448 43976628 29496470 27997722 68597952 60767092 36571216 48457324 38326016 38336020 45399576 36660664 1-linoleoyl-GPI (18:2)* 25386472 26596864 18358616 19447456 18720896 16711242 15119562 14780530 30417250 32789296 27002438 25265300 23422520 9889463 22686684 13690956 7207619 6525606 5984824 3653551 4378121 4053266 2934780 2832608 11901190 6175210 5656319 5130533 5796220 5338997 5813276 4918409 1-linoleoylglycerol (18:2) 949401920 1189850880 378663040 780775232 401000096 580911936 465548800 1162294272 1658700672 1476077184 1770210048 1607566720 1628473216 756429376 1118768512 903494784 636732672 503128064 661055296 507412608 814541632 521712352 584620672 534882688 849918272 911532736 364611040 251798368 363223872 359371584 519935136 413876736 1-linoleoylglycerophosphoserine* 966127 866354 215387 810478 696681 401416 272392 719451 1288520 1458830 1043184 489240 1197610 853519 754416 1478107 510212 741250 596352 791933 237100 1232824 180834 1-methylhistidine 573407 612073 615422 670289 626436 917146 859230 635656 428988 308460 816303 325855 471956 584504 454450 518464 528228 1008202 1165227 1185489 1371167 1523035 1427183 1492896 1113710 1256980 1119381 502839 994874 670272 938341 931729 1-oleoyl-GPE (18:1) 55468712 56382768 33122280 29891334 39323208 39718472 33233292 29825808 49445140 49336628 64384008 32297542 42966316 21240136 29522852 30851708 26850612 19453928 23163694 10227224 15344353 19003642 13539437 11793046 29449666 26411160 19599816 20072772 18631464 16676134 21462172 19579280 1-oleoyl-GPG (18:1)* 1594067 1692487 1120803 1055165 1803691 981107 3342873 1312847 966684 1042507 334795 1270748 806096 313542 1-oleoyl-GPI (18:1)* 4534890 4980063 3752591 3675046 3308178 2702197 1804497 840350 4394959 4048754 2432293 3096390 1873695 2003414 3507207 1507606 1286703 509660 522699 2220077 940623 2146604 948876 1484445 1053571 582014 768688 1-oleoylglycerol (18:1) 545171904 969787584 365842240 548687040 370858528 507340480 389528704 507709312 515300128 596497088 1063294848 673382848 651153984 309592128 507501984 421057344 219533360 221333888 306197792 162997376 364074240 200107600 241909344 205770960 402162816 397818272 191449040 176173184 171719264 165144160 282366592 182883056 1-palmitoyl-GPA (16:0) 1753992 1012227 1030572 820898 615694 760182 622409 391191 814268 1117131 607825 330477 372631 292946 297184 967073 755941 772047 390515 199035 1598364 690589 985355 343815 332560 319241 270940 430199 1-palmitoyl-GPE (16:0) 130351032 148157392 79676880 76934784 91800944 83989296 96969392 63512368 79641456 82624008 96263368 47423076 71817680 42682384 49270512 45226332 70107608 45251308 74812224 39733656 48278332 54232140 41106436 48611732 74802712 81686184 52629320 32841714 48742024 44959368 46239408 58259208 1-palmitoyl-GPG (16:0)* 559276 606465 457781 196390 392148 484544 259425 616463 642260 176465 171679 357503 146528 246777 1-palmitoyl-GPI (16:0)* 5885801 9312855 6212814 5111447 5591224 3767633 4217385 3097139 4731074 6263899 6204117 5132471 3412317 3787246 7453207 3520464 2898328 1549968 2008486 582469 1676214 1306222 1226952 1820073 3347199 2534209 3537648 1264007 3886360 2814977 2459622 2801618 1-palmitoylglycerol (16:0) 89324120 178509072 55234608 76786712 67268952 111419544 63770352 121847376 157244016 155519312 183958304 198372304 308620672 114123192 203273536 226071696 61471376 51255032 62789200 33770120 80592056 57124944 51281192 53280416 84772056 88531328 46896780 58504380 50431232 49032144 54065780 45613612 1-pentadecanoylglycerol (15:0) 2031014 3217715 1611575 1939466 1249470 2283937 1793092 3023158 2274427 1991229 3096657 3284605 3879373 882264 2841247 3202691 712570 1624289 1644053 1147002 1074293 1234195 1345795 2186364 1891139 1124338 1119371 831724 655313 623476 674050 1-stearoyl-GPE (18:0) 129271104 150925024 71678568 75617176 78666840 76440656 84209656 152467312 378950912 96235536 160114464 100608000 138329392 97602776 101320736 68837088 181832688 262241376 79006000 132754176 51361800 81378936 52509560 68425408 196781472 112921032 76043448 38987424 78689280 40865936 69518560 144084400 1-stearoyl-GPI (18:0) 15197691 23623264 15236914 14699410 14261387 9022253 11675772 10151694 14770321 18294552 16012812 9131100 9364392 11661045 19655450 8178420 13581651 5549492 9761838 5820109 5284530 5896878 7281182 8584056 11751472 11638905 15931280 3623641 12397844 9153958 7788884 9304222 10-heptadecenoate (17:1n7) 110875224 176098608 71767440 88281336 71518544 89966512 67248720 82275960 105697856 155353472 232218624 145921936 124363152 47654060 82065856 77215272 141650752 73321856 148823168 73015536 81033472 97647016 56998776 106890352 122179664 120248464 40535160 30270836 48660496 68091696 61734892 31382700 10-nonadecenoate (19:1n9) 35560524 75674464 23748504 26336068 22140316 30304854 22326220 28664670 45979328 65103884 105351808 63842196 52258760 18453092 29425912 29162878 65102112 26918908 60971828 27080278 23631724 30375128 21829908 28059748 45814864 54599932 13642204 8519259 18045786 25121766 23771168 11418726 10-undecenoate (11:1n1) 1411220 1913919 1259010 1338471 870475 911465 799642 1078894 3378667 5056736 8210055 4391887 5767056 3324554 4338414 4809026 2002651 1569858 2287876 1595272 1652387 2373403 1614212 1555474 2847930 2825543 1887622 1274671 2485223 2568825 2336955 2668093 12,13-DiHOME 1842847 3357472 1615339 1230901 1425679 2559294 1453039 3309371 1919623 2940052 4203043 4665129 5925706 1404671 3151714 5752455 2495819 1859167 2689165 1602897 2734483 2649992 2567120 2470658 3435078 4895112 1048503 2181681 2243136 4490354 2387372 1270020 12-HEPE 64264140 156402320 57145584 94802080 28821764 38035212 43445776 26753058 110578488 219187680 141206560 206940912 102354048 45245892 21331224 62150856 115100432 72926080 181535424 88152368 64680036 23840834 16879824 524082 104197968 99912392 21956820 58497424 30739052 57643484 34103296 5152633 12-HETE 368432032 737953792 269073312 408927744 134225744 208722080 288046656 163236944 668535232 933239872 1048113920 738646976 662124352 319454944 203153440 405539936 878153792 720590400 1183538816 596867136 568050112 296716672 296681056 6550358 988393408 1123661696 394159360 437849728 410943168 678879296 572174528 80542616 13-HODE + 9-HODE 12490086 25512152 9552961 9752618 9539952 14166183 8179557 13451919 16596415 26131444 29543096 36647828 33841080 9512700 17677050 26952180 19785078 10529369 26387180 12239525 14330920 10301570 5393571 10029912 13980431 13684086 4767990 7466928 8086642 11999272 7817413 3538271 15-methylpalmitate (isobar with 2-methylpalmitate) 48298740 68570896 35809224 42194384 28468816 30056082 30293400 28545344 51954664 58871208 95475512 44293960 65103768 25976266 48056728 37293516 45459024 43791488 59583692 31526260 29995656 29061210 35450636 42390544 60864884 54688352 24726546 24277884 30694200 36811328 38300656 19031792 16-hydroxypalmitate 13149504 22365768 13243021 9437729 8783442 10185626 14761203 10701912 11795116 14008743 19191806 25389256 20414396 8964950 10973327 12927931 19150362 13557163 17268292 9590200 13589779 13067372 12031353 14120632 15188869 17724716 6222416 10958039 8581392 13210924 10851978 7534092 17-HDoHe 44893144 135695120 28164752 57797116 18075644 20384068 28039114 13624890 96675128 178530512 174429504 168884064 85143488 34228240 19897070 34734128 135348640 75816640 193600464 76066808 47724236 19154552 14033022 4943241 74366592 76915992 15843564 14975764 21939384 36360212 21067780 3721902 17-methylstearate 15925856 28722030 11365777 9922746 6397164 6726187 7870599 7219387 12697853 22919554 25876518 17941028 14242081 4088472 6630449 7950598 17263544 7464316 11956109 5219005 6217294 7818428 4264783 5536676 14411902 14121184 3493581 3055725 5907568 7596270 7451827 3264753 2'-deoxyuridine 3955720 3592054 2298716 3087879 4435149 4183511 4444179 3808398 3619851 3250870 2989368 3205178 2744878 3358987 2971697 3280360 3392445 3403498 3685642 4067484 2720674 2952640 3180479 3606069 2171420 2721919 2517789 2418087 2336488 2444846 2172702 2-(4-hydroxyphenyl)propionate 2138685 2423768 3512468 2844512 5139067 4061774 2348093 3797838 494865 1831698 421798 222017 457374 400243 213405 383455 2-aminophenol sulfate 3890666 2083066 3663878 4011157 5137280 4587393 4833722 5671776 309323 214612 283135 1650180 2379937 2816317 2795367 1749602 1235344 3985679 1177853 399500 725625 1436416 883258 690973 1003041 491847 3437425 2017382 2157774 1663275 1822559 3086146 2-arachidonoylglycerol (20:4) 584164 1469440 375295 824948 514265 629807 693934 1114021 1788866 1091390 2440935 1176251 2014857 936440 1705794 1103501 888405 647193 608817 490019 887298 909394 652619 1011642 1349265 1483623 906007 705555 739959 783819 729076 1292348 2-docosahexaenoylglcyerol* 1046617 2213056 702671 1342193 683337 670213 616233 931767 2329236 1400800 3244983 1545389 3100871 2142372 2072677 1189218 1376881 650558 1496338 815780 1116085 1159754 1015202 1131234 1279002 1869648 816895 491959 1056471 963741 982833 1015430 2-hydroxy-3-methylvalerate 3258346 4251901 9717375 12115742 6977493 6727419 7002685 6933406 24134776 28457260 29321628 24663868 24228808 24545576 28384180 23596672 9485595 2029372 7850283 8156946 7326310 7905079 8253803 11594266 9103989 9125150 12221035 6566258 6590443 8232039 7210917 8070448 2-hydroxydecanoate 1240251 1804762 1854955 1589619 1275082 1273590 2308815 1725736 1338938 1723202 2022437 2242393 2420677 1304117 1757195 2070075 1208407 1250169 1718228 1085984 2070009 1881353 1494217 1278214 1507453 1481716 1134821 1118579 1045050 1359495 1422030 1319836 2-hydroxyhippurate (salicylurate) 120029 32515 47816 73382 231591 154706 178063 95213 131848 39434 84112 64027 154048 167336 184879 154911 54431 67825 189983 70532 77214 91447 96676 106629 102336 32749 2-hydroxyoctanoate 628143 678269 577712 798735 817910 475363 661331 685337 814883 1075278 1026191 981469 1206689 875904 998558 878447 705202 715265 785558 747579 961653 834359 758418 657439 720140 829103 751283 517324 674273 793058 687249 851212 2-hydroxypalmitate 31912704 38946192 18315720 19372582 16765669 18466038 23960538 20061942 30697914 45922948 45808472 31682700 37283164 23201556 27172566 23872588 51551528 31161934 47686248 24649996 28387504 28960126 21129028 30820478 58102256 55303792 31088860 15978119 30288212 25454644 27818142 22904222 2-hydroxystearate 16054301 26416756 11424308 15715617 7226434 11649445 13795727 9872793 16781620 21376768 23024452 17967074 22126612 14630120 19307688 11630259 22904760 12338209 18475684 11102040 12186791 11711134 10790597 15176184 25056646 23642544 20438424 9714025 18462986 15826879 14423713 12529209 2-linoleoylglycerol (18:2) 83993496 91692512 34790332 73670000 37012112 51435152 40183012 87219120 122933928 78749296 127100240 91286096 127724216 48208108 88335184 57451560 34876936 37235260 41297012 41367212 54705676 43374320 38833504 35322348 53113024 53974232 25430376 18003768 25920836 25935790 37488628 32251748 2-oleoylglycerol (18:1) 52837040 87507160 32046300 47283704 34332956 47364880 39162608 54449072 67906192 100883136 119602280 88682024 86675416 46184620 54334088 56290200 29432486 22010466 36193888 17923636 39389172 23764424 29619992 23802180 45861704 49311876 19780348 19927100 17321900 19683586 28659374 19937496 2-palmitoylglycerol (16:0) 8903653 15708678 5267784 7456892 6447485 8829077 5838338 19154800 22927428 22159822 20097928 23490772 35702464 15072853 25903976 27658820 7955246 9500986 8049293 4549165 9187206 7525910 6592440 7786616 10868801 10429218 5501903 7484622 7103843 5441375 4977198 6660027 2-stearoyl-GPE (18:0)* 16278547 18196704 11284070 12714593 12941387 12700263 14294780 10461734 15964387 15222542 16009119 10601769 11783768 8348662 8851473 8464675 13054139 11058591 12645871 7371007 8330294 8080604 6894330 7079503 11989371 13430514 8616436 6208446 7941901 6277017 8086129 8598233 3,4-dihydroxyphenylacetate sulfate 134168 100351 76281 100093 278835 257593 222136 392044 400283 150088 245902 300616 374755 563060 709853 521508 232149 86371 279046 123741 161402 142839 76437 110474 84946 415263 341448 180422 167198 257439 398961 3-(2-hydroxyphenyl)propionate 1093814 1141676 1108307 1347318 965846 1111244 1024107 930202 1096634 1596540 1413224 1267257 1730593 1486127 1526557 1475660 1203732 1309817 1914151 1545325 1124957 988706 1192434 900844 1256135 1247228 1219801 1088525 1338726 1094883 1232954 930551 3-(3-hydroxyphenyl)propionate 2762368 4910164 4499094 3206365 4934054 3688243 2774708 5902329 53569 55301 358710 302835 54192 262896 198395 23320 84483 44778 3-(4-hydroxyphenyl)lactate 18344672 18898774 21509922 21853660 22877004 27861664 24825912 36070356 28251420 24387164 23484272 23922894 30174148 34381728 33934508 42224088 20672988 28063132 22869418 27273472 31721410 26024430 29640846 26902474 17393928 20428164 27173108 30699236 16921940 17430978 25253240 28024662 3-(4-hydroxyphenyl)propionate 666048 1095228 4183660 455466 672258 6571516 962353 5922922 622856 490355 494452 905149 568680 533109 542351 514753 52473 465496 400741 321968 343047 184237 249479 232568 173726 136958 475611 1403554 142755 195339 238240 266435 3-hydroxy-3-phenylpropionate 5034582 3689107 3811390 5872277 1457741 4610232 4961094 2105884 3319186 7187769 4473206 7037086 4517644 2305911 1156638 3845617 4634239 5874172 4873235 6020201 2952134 5133324 4713495 5496476 5157551 4178243 1739571 4214276 2435991 4517818 4449273 2262928 3-hydroxydecanoate 5248661 7359453 3468109 3793262 1524484 3095222 4577591 1439543 3475000 8388956 7107370 8727552 5783180 1292020 1668186 2358072 11153658 6717900 8822257 5858334 10681514 3690010 2024484 2685325 4162686 4139521 911260 1261200 1835997 3551404 2232220 669224 3-hydroxylaurate 11072107 15784075 5299572 7019469 1528628 4201892 6909790 1520293 5572308 23072722 21918134 20588430 12706500 1584013 2000583 3583832 18041798 13970697 18815444 10806031 20906008 5721495 3443963 4875733 10120835 9221833 769637 2391233 1709239 7989728 4264358 670949 3-hydroxymyristate 15507195 26274806 5194297 8156724 2645943 4322563 6525454 4281604 7594926 36940196 43118676 27659964 28365320 3273423 6102344 10369954 32095796 26359764 30310252 12308154 33619748 8073998 6372914 13303959 27323042 22891340 2561187 5023279 3800205 12576316 8669986 2795683 3-hydroxyoctanoate 3377145 4369706 2360318 2985895 1190251 2207680 3270913 969320 2776605 5675250 4481568 5476346 4943361 1133669 1371926 1754224 6549743 4047850 6881090 4307087 6555087 2827328 2089853 2776910 3429995 3031818 739724 999616 1565225 2752822 2059991 765629 3-hydroxypalmitate 4664463 16140506 4912863 3819677 3896537 4102534 4363770 2852979 4405534 9159066 16285205 10274532 9477279 3790921 4439428 5667981 10371055 9472560 10527299 4812245 11855875 4429540 3479923 4728955 8784398 7309800 2341988 2951255 2473009 5395684 3105761 3218173 3-hydroxypyridine sulfate 375728 434124 486638 366252 817384 1253592 1121548 844097 475915 266770 229229 229832 252440 905140 786202 633809 185918 836537 349617 326423 526733 405044 658201 293953 51311 216425 826906 840199 213379 182312 317152 1033625 3-indoxyl sulfate 113997160 95611024 223257792 121978488 143084096 164152448 143555408 123175472 64859852 58170244 55593192 38357888 54189384 80780608 76375240 63772240 106991296 90957456 66022884 65321592 55250052 51249108 68791168 53148876 59637888 38234740 56495144 21538976 36856032 39889924 34566728 48017184 3-methoxycatechol sulfate (1) 147958 113384 1394159 217219 3-methoxycatechol sulfate (2) 222292 160147 221609 221601 338831 358770 248037 292102 180365 236859 227327 212381 185245 3-methyl-2-oxobutyrate 25298768 29558234 29626280 28232356 28662830 30977728 26244892 23680872 25842044 30160462 24582178 28975284 28729508 25057468 22712748 24622280 27190264 27130312 32987186 27305438 23763206 34433984 29287522 37073832 35797436 28476364 25716596 20492336 23854384 30363456 23921060 24027518 3-methyl-2-oxovalerate 73919520 104275616 117971968 111012672 97813216 129972544 106250504 85043200 99986000 121167472 80496280 104865792 113413136 104529440 80611768 98519160 120883456 112528736 133780008 113823376 103082096 146554256 125395696 164333648 131858168 133405192 114462392 75054376 99017040 114102320 105985744 110035960 3-methylhistidine 1021670 1841308 1335575 1569413 1021257 1937949 1494820 1563551 1097495 1305586 2474467 1329053 1932860 2003717 1623417 1688283 1408731 1847980 1859886 1851600 2051529 2484932 2482603 2025687 2077986 2529255 2264849 1069208 2275589 1720640 1964110 2295423 3-phenylpropionate (hydrocinnamate) 35417332 22552326 11508983 49129272 2761489 14197651 25680134 1743267 6375156 57040400 37821000 28886126 49082868 2806311 1484590 8286487 26736706 45917468 39250528 58669080 56594932 48656320 56644800 50702648 40113544 32246770 2505894 31940920 6794789 36682892 35126148 7677400 3-[3-(sulfooxy)phenyl]propanoic acid 50179920 60364184 80805824 64718784 50579020 77449712 56674184 60940724 3913210 15673659 8740893 4273336 8828524 13665551 1406477 3268507 4-acetylphenol sulfate 59964 37823 83811 69215 136181 102774 154686 129228 74791 189180 145483 141122 50497 21245 126409 95613 52811 36295 60682 140549 4-allylphenol sulfate 1261478 1099590 1364028 1302167 576406 708122 560585 732971 2359665 1466877 1893008 1613393 2516064 2323275 2349498 2157627 2516586 2935305 2798425 2619764 1149278 1321637 1140118 1153422 1219793 1577926 1866322 1541726 1879971 1716753 2318573 2534185 4-ethylphenylsulfate 19758336 10545483 27072608 36973516 457707 7778508 24060500 6000173 58921 43021 48372 87299 75118 78019 19750978 1945702 12951921 4053860 16434566 34621892 12999167 9947849 36722 55926 72483 54616 38047 89199 4-hydroxycinnamate sulfate 168775 145537 512737 139047 665554 869578 706533 1338466 1150572 531621 550046 653134 1160114 1790373 2100339 1810577 90038 463758 257655 270708 321597 191559 401145 178762 219588 317244 1291605 1309613 355685 354399 548938 1014612 4-hydroxyhippurate 228700 171536 282862 264402 413654 608191 599855 844112 640556 435557 524099 503731 532519 963290 651192 495046 170059 486969 314794 282012 328960 193123 256150 171964 162608 341587 634111 931306 303131 431635 409231 356558 4-hydroxyphenylacetate 642622 731431 638571 1056572 833901 746045 696307 636322 742589 343911 575488 422457 651405 641797 747726 265483 445258 547503 502684 524770 310103 434613 357836 662223 337495 444261 546234 485230 747398 585728 515128 4-hydroxyphenylpyruvate 4122032 5697460 6001150 5279083 10649598 8347867 7206027 10958069 6769178 5275869 3950419 7016858 6506969 11759438 11433398 8920358 2798396 5940786 4815756 5876347 10028630 8061820 9347182 9984396 3521532 6254694 9530357 3953211 5017464 5744071 7341982 10540672 4-methyl-2-oxopentanoate 67194048 89208616 73303920 89169024 75300856 108417976 89670544 65551792 68353568 94459992 62753276 84450792 108435440 70203856 55258236 86829008 75082352 88086888 103053432 99126872 93233640 134978560 115173976 145882176 116432656 115683472 88235776 81224104 63730352 94834128 99473696 96376440 4-methylcatechol sulfate 533964 664449 1219379 1940579 1106558 526873 335010 415664 149612 48573 78255 39951 184119 159976 98788 1914673 1154052 311122 895850 2024349 1799728 1758850 1665149 377480 548785 1092094 123578 2240424 619834 1161996 1575022 4-vinylguaiacol sulfate 66959 764473 314357 387666 4-vinylphenol sulfate 281699 118269 286542 316061 769705 872593 595573 854149 13330242 6289490 8199727 6369724 35818712 48399584 44205764 56653876 132911 589527 270530 456137 332308 270900 314569 177316 2683016 2641443 7891734 9717440 2380719 3175541 4502228 5060097 5-hydroxydecanoate 1228417 1337327 1412024 1557910 1196052 1314713 1056827 1184141 1522569 2085145 1560542 1711139 2272768 1914204 2082051 1953805 1473319 1306609 1999530 1628276 1469061 1176471 1447519 1034235 1805814 1438918 1659410 1336641 1540825 1389604 1350772 1197905 5-hydroxyhexanoate 2397093 2344816 1886383 2988240 3069127 1795174 2395923 1572562 2631648 3401762 2785375 3063247 2704997 3525781 2542242 2583441 2682475 2373482 2938463 2135101 1901357 2231635 2351661 2262412 2671424 2378018 2026788 1991497 1554373 2482674 1821985 1623759 5-methylcytidine 214879 261324 150064 153248 212166 183931 131885 109673 177300 204855 184173 252275 125197 162584 113704 99389 109622 207571 158530 180984 91635 101276 99689 126242 157766 205998 152795 106622 120396 83316 157351 99142 5-methyltetrahydrofolate (5MeTHF) 82290 70248 136657 99375 302876 174935 69733 49561 69678 75956 79398 61275 92471 61990 112199 30011 29194 5-methyluridine (ribothymidine) 225020 284405 223337 170321 135966 163646 257150 301752 177407 204177 179779 185024 165313 140211 137151 76623 167691 139023 183441 203326 207202 217373 104644 227637 152306 154672 129397 85698 134977 128473 132252 120090 5-oxoproline 27718272 35982072 29923692 39074440 35238224 36863000 34418176 29640416 36943424 39104288 35269528 34621280 31804564 31916882 30516690 38874092 42636288 45400424 45546928 48321256 34154848 32636590 33074584 57427860 40716272 34692164 28856948 31746976 30384060 31479548 32544400 26270796 7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca) 2455977 3334148 3443948 3481098 2286648 2710123 2479396 2096409 4802578 4738040 5391828 5039556 12667393 6026152 6507204 8883580 5150389 6372161 7375787 5790270 6072826 5336076 6709686 5310094 6100942 5927538 3137167 9271146 2984965 4645734 4257206 2689142 8-hydroxyoctanoate 4951703 4254489 5468740 8481498 5987196 4760787 4938820 5295560 7481522 10981606 8872352 8438181 10627210 10116409 8029711 8179626 7143184 5234115 8904470 6975614 6474064 5370975 5058813 4659242 8150340 6767428 6572710 6436367 5263942 6151769 4728868 4210616 9,10-DiHOME 810388 1490801 807207 732607 775202 1478257 745468 1406405 1006100 1213980 1499531 1964222 2725293 641466 1748630 2466311 1182552 994537 1569684 842161 1378840 1279649 816062 1324885 1266978 1156907 444874 675579 995330 1132924 844645 473720 aconitate [cis or trans] 32110910 37036204 39085092 44244712 48315868 37797748 38660664 43872324 38021432 38814104 35481824 42265048 37578152 44379484 40018004 51556368 31215372 34298632 39441376 35123828 32998872 29943816 27038680 31930824 37002856 35546864 38658596 36724800 28120286 31528256 29941996 31602416 adrenate (22:4n6) 60861692 151473424 32524030 68788896 49331140 43243640 52504460 46016304 90234392 102536960 187561984 139887760 92711272 29780758 63694112 47971420 99908672 50262004 83067240 36662092 40960968 29437124 30177920 39079896 51867540 77680800 34491140 85576992 31520178 30214226 29653582 26367382 alpha-hydroxycaproate 181945 219092 298864 434893 469625 191824 337994 327403 396777 571630 452028 357340 640572 643588 362277 488233 379204 234182 337725 485037 388886 267113 296037 341287 476020 301448 473956 386536 289470 414422 136015 331933 alpha-hydroxyisocaproate 4239816 4906681 4715076 6531372 5883804 5592762 5095368 5472374 8239485 9044158 6158643 7407422 5476068 6490650 8102052 6875826 6247795 3135172 4987096 6501700 5546351 4595264 5541798 7689797 4099610 3355493 5393793 3828398 3633101 4262511 3562762 4236673 alpha-hydroxyisovalerate 28093840 32355680 44752980 39510976 41889464 31636478 33617716 35841396 109302096 130867424 97065888 98092632 79120008 61878264 90752024 74553840 41513180 16188926 43678716 48037400 42018600 40200064 45532376 61464632 63264384 40034728 57816952 42854376 25641164 36350784 27734712 27116248 anserine 6387380 8003329 6261793 7023294 2794456 8684974 8146896 1732702 6204550 5682017 8111245 8895818 4603317 3137621 3603292 3288773 5595594 7049250 4023342 6037931 5737632 5042435 4322999 3982952 5419416 7500384 2782567 6169638 2270703 4909184 4543055 2958199 arachidate (20:0) 181845376 398323040 106520912 131301664 166781088 127004032 130014848 139140944 173083840 151659776 115960344 208603952 158852320 61864064 99001216 93163384 93247824 75916576 70819544 42784516 48064476 50539392 45192552 38361092 80962112 56226408 38162240 48728368 35055020 47788428 46005836 31763368 arachidonate (20:4n6) 672176640 822410048 580078720 551722560 457779968 489613888 493299136 482854720 1071011328 841697280 1277949696 812881664 838228416 607198912 827416064 685050112 1062626432 795059648 870951744 619631808 685096768 641685440 605162112 516282752 1179997696 1259257472 954659456 1289708032 921739904 808237696 748792832 534958944 azelate (nonanedioate) 935537664 895061056 993866304 1487318016 1033521536 881264448 964271808 979827648 1314421504 1817659392 1634456576 1440182144 1675121664 1550242816 1308749568 1404199808 1215766784 871105344 1583113600 1156302336 1134044800 877419136 802615552 679735360 1200667776 1102595712 1031275200 816795584 801470336 794591616 751173568 635338624 benzoate 521738272 674175488 272616672 747725696 70875128 466481920 517683456 104131432 257194064 1072453888 864088640 805822144 1175725312 252788752 184593920 535447168 543259264 700561152 801091008 785041984 1082425856 828075008 1049118976 981508288 1070394944 832977920 152162912 677724736 243480144 990388992 779968896 233974624 benzyl alcohol glucuronide 41021612 33624792 14656941 30548220 4461548 22806272 36518808 5020605 16851284 34901072 27483296 31148222 71771432 13275194 9663571 17288630 14462917 52233152 35792888 54232480 64097432 30680272 74726256 41090560 48436184 48776424 5965340 42305024 6073768 50536808 58395960 10139644 beta-hydroxyisovalerate 1367066 2084920 2329052 3243724 2445171 1799132 3339721 1849009 3166775 3292277 2176540 1772358 1984744 3398799 2618497 3149590 3125031 2619253 3909571 3854922 2153403 2821754 2300929 2510515 4497544 3521828 2259696 2987487 2278514 2552410 3203882 1835526 beta-muricholate 9203383 14067847 29325448 17621684 671800 39320688 65727720 6192866 1041790 2731439 806060 2116526 5399027 1001943 510379 1165757 2171676 12184628 5798887 3503445 4414540 3259535 7874305 7919617 47860688 66018504 6475491 44210824 16264119 52223148 31535440 16918488 bilirubin (E,E)* 117599 232634 315422 261408 173752 225238 187698 232589 191330 225462 70743 185508 264231 331839 229911 244342 90668 178881 145977 172287 118904 289764 180837 112693 348300 279628 181393 281021 408389 bilirubin (Z,Z) 602780 964545 1175110 1153591 835730 1032873 549695 881562 803521 913723 1145893 548241 1278633 1466634 1201903 154428 896281 998451 721923 1003013 742590 1056033 920425 1211251 947381 742457 1311250 1086957 1006772 861879 1387578 butyrylglycine 5993492 4024332 3514898 4980339 2689319 5161147 4836564 2997765 2552088 2409592 1900788 1588556 3165892 1220307 782737 937548 4108395 3648956 5475406 3477718 3687347 4470584 3164920 4575694 3409015 5292346 1458275 955340 1569298 3156160 2125490 1615399 caprate (10:0) 17899170 23742014 21800136 18250324 15457138 19413062 16571322 16631639 18485040 24298756 19405842 21429874 20670040 20251528 29923500 23008978 18673872 24421820 35466724 25855480 19184566 22445452 25244104 14906853 16200874 18109332 18286568 18192784 22915400 17013612 21607076 15770552 caproate (6:0) 7684125 8362274 8841442 9205195 7902717 9006162 7239459 10274591 11539653 11694612 9750866 9725083 11031177 11758147 14007662 13848540 10382838 9622613 11992067 10562333 10430584 9120485 9465036 12265514 15383008 11952928 11263284 13270599 12906398 14706462 12264401 12042356 caprylate (8:0) 5873327 6365126 7294232 6048233 6740308 5855302 4972371 5442130 6150673 9276648 6393882 7826883 7495723 8308073 8442040 6264277 7804543 6890813 10613096 7283235 8440583 5268834 7137102 6666090 6300792 8457523 6546791 6887051 5924433 6731300 7037985 4946400 carnosine 2193034 2538812 1887623 2248401 993432 2758065 2558438 1126000 2251922 1686319 2475156 2955148 1253041 1005108 1187312 750887 2396097 3223847 1632380 2421743 1880791 1755922 1642925 1521790 1939330 2524531 1175685 2166757 836900 1614669 1603784 1066741 catechol sulfate 30601954 16056440 29768822 25617804 46564092 38561880 38247932 50295040 274922 153103 66748 398892 868797 1001514 450034 16189058 22951892 8389695 3290090 6574391 10980648 5355684 4559533 7245434 4795879 14949716 346502 2155347 392590 717361 2190127 chenodeoxycholate 669877 1479249 1866952 1451985 509483 2614832 1968780 1046427 1987564 1331550 1290904 1832492 1040851 1076457 1381158 851509 1065624 1275505 1443648 646221 1202785 1042574 2309591 1789938 1147810 1544951 5984937 3174181 1800871 cholate 4675759 11279975 17829920 10346627 306923 24081228 37897408 3856174 426190 1433575 792400 159802 509335 188095 114403 167379 380864 3165920 1854991 557473 470508 3014566 1312197 3534634 7506866 402185 3187999 415469 1840186 2848688 339067 cinnamate 28316982 24387672 17997448 36053888 2116766 23541598 27124092 4678236 17827678 48834396 28632410 44006948 24393952 7089836 2989778 21284448 23835146 30561880 28601736 28754816 14366823 27828854 27265314 38284352 44322808 28767854 5435628 17578392 11289477 36242168 22550868 8605233 cinnamoylglycine 96219584 60334000 138210272 103890872 64872764 105889144 103651088 128158240 92081440 56561024 23580988 78268568 37089516 63095144 29523456 64113512 140595376 81005808 92276584 71433424 29750312 94548312 74279648 102302320 52761428 69185728 99525040 61175524 85278240 62522944 70604280 71942632 citrate 332179968 410819744 534789824 459302752 463037056 387129344 472883392 529481568 454050592 428052896 458452864 450081984 409254656 536894336 606122368 587457024 407171424 349977984 410688704 349044704 368385696 375140832 354349536 344922240 443475072 425277280 519102432 406913920 367324288 390295872 407538752 433566176 cysteine s-sulfate 3002679 3337592 2164654 2008238 1616895 3075792 3097128 1899706 1833232 3454707 3403158 4327971 4589257 3326652 2437330 2635761 4258520 4693706 3873957 2773262 5114226 4359948 3621278 5282016 2862962 5092824 3611363 4133999 1830384 3305486 4631571 3242781 daidzein sulfate (2) 9151035 9337906 5426619 10447710 23234656 20489360 17586496 23714056 53841652 37488136 21919100 39988488 54478748 55157408 65698504 88606568 4979053 19902816 9114875 12452547 10436198 7763104 11474656 11189692 23526624 24048136 44878824 59439244 11153368 16258165 15434079 21907308 deoxycholate 1713549 6873733 8695849 4553736 1301924 3937246 7609112 1227311 290360 146731 246375 244161 294443 450699 309047 437660 1225520 3644926 5110033 4231532 5944141 2084331 12172732 5661837 274752 259614 375305 4719789 12265783 2027560 6331307 dihomo-linoleate (20:2n6) 166730656 336826144 91660784 129033824 106084816 129312296 109621104 119793104 213177984 247042176 414875008 269186336 211159728 77159792 133238288 125560600 250605568 126452704 215535744 99382736 93195032 95454608 71309920 87422992 164176640 180411376 53889160 37699908 64748024 81740864 81366168 40553132 dihomo-linolenate (20:3n3 or n6) 118344456 188584192 107742096 133125568 94560328 99290888 92307736 100092504 153327872 154346384 197361760 149925328 127550704 81026232 114435440 90729312 139346752 121075584 118513984 88783800 90494888 73224088 65154644 67615896 123896504 112398648 80423576 65289708 76012504 77587232 80752424 51637328 dihydroferulic acid 156413 782975 208633 91684 145108 275349 294965 245567 518948 314248 90237 147937 54870 587838 1126268 751545 47865 124377 docosadienoate (22:2n6) 13952800 31360112 7859698 11184840 12147133 9422579 8005342 9219837 10589506 9769688 13403169 12408693 9514528 3976230 7434945 6235871 9283122 5877218 7479971 3885374 4161178 4155073 3383156 3402488 5982599 6271420 2312402 2284770 2324039 3782805 3742895 1846386 docosahexaenoate (DHA; 22:6n3) 1619528832 2366640896 1085056128 1613237632 827907776 911578944 1070152576 1023805952 2689708800 2419134720 2963723520 2555727616 2580858112 1478636288 1592332416 1302161664 2054613120 1449367680 2169362432 1432319744 1443478912 1320271488 1064878272 1302017920 1859666816 2014882944 1093773824 861921216 1158155904 1187399552 1037284864 922749824 docosapentaenoate (n3 DPA; 22:5n3) 193793632 392754976 148051168 230588224 135838496 134821712 126138504 143405344 305446720 340113440 364459008 362807904 322500544 125458544 191073520 151884944 274205664 145499360 314975648 201645312 204238160 166891648 117519376 189777232 252928992 256376352 95813328 64937652 99292936 128172360 106003984 86435624 docosapentaenoate (n6 DPA; 22:5n6) 31115544 69299360 31945982 35517496 23384304 27893238 28981044 30464332 48057296 38249324 91180216 48121048 49393240 29218810 43049368 40028892 27869390 23140974 28061154 21501886 21650734 26695048 15347086 23897552 24339976 37012696 20184522 17018236 23272886 18660234 24171304 16491710 dodecanedioate 12631081 12963025 14215450 22446244 17293868 12503325 15216812 16402134 20752054 30752164 24701116 24893664 25754644 25497552 17067358 23541840 21621340 14028601 24122390 15540531 18049522 13139441 11198151 10788408 18776844 17641726 16460444 14330942 11045531 13085789 10219595 10314065 dopamine sulfate (2) 22429 26803 38722 23775 34438 78927 66749 22560 22485 eicosanodioate 1059050 1291254 1344259 1243561 1246177 964671 1033414 1199730 858431 1158451 1304528 1172189 1335666 1057770 957704 909778 927410 1051910 1476931 1201038 1047507 1274381 846329 1021373 1104612 985754 844898 902391 781385 912843 733931 874909 eicosapentaenoate (EPA; 20:5n3) 391254176 512349472 276371360 366382592 223236048 259842320 233054000 252628064 718738112 664448896 681522816 604001600 725784064 345750720 483052480 432603456 525057440 334552992 542841856 388475616 386390912 353321728 246338512 410860512 660111296 527587744 257085136 350953632 271821120 354743360 265411808 278182688 eicosenoate (20:1) 371135936 770443904 251152448 272865504 270792640 261984336 230228176 236328416 327622144 480264416 602575744 484703392 370989248 128427776 209872560 200755728 367445856 196089344 334403904 160599616 221981792 184336096 122287480 143989520 268672448 245960848 75984904 85252056 110443816 164775552 145632144 66823104 equol 56128 124721 114093 109963 78783 119910 136064 81534 124113 43462 equol glucuronide 7846982 9234226 15348184 14461692 7109788 14278501 14402769 9570772 3398876 7730779 2768864 1202299 2693727 3973159 2878919 1519981 equol sulfate 66555644 90745032 119827424 79002104 55189356 111968488 108194560 95583064 53387956 67042936 38280860 19359080 34143456 49553704 28363180 21243244 erucate (22:1n9) 66925216 160226304 40453200 45413908 56425068 47104296 40572416 66610316 57257272 53379312 75446064 80094520 62902824 20157758 39343016 34461912 38487480 29214950 27448628 14057801 27843824 22150608 13175061 11952577 31990596 18963350 9165067 15267222 11943439 18757392 18362390 8262574 ferulate 262189 243791 193983 560219 573164 473991 480676 275213 246665 291360 309793 577555 1066217 970317 807149 450818 326993 230369 249670 259703 476638 115397 90229 206162 554984 645861 183575 165571 304011 442460 ferulic acid 4-sulfate 822291 1055408 1507345 1324071 4137473 3363176 3404180 3976098 4705588 2231442 2514849 2634421 5473198 14051175 9708401 11304777 464602 2874678 1481941 1501485 1897334 1174063 2089075 957332 891451 1021094 5018935 7455118 1052682 974630 1985950 4154414 flavin adenine dinucleotide (FAD) 325405 348612 226388 322169 347914 309875 383350 352470 284420 250082 319112 308604 237763 260935 256603 285393 403978 333275 322150 296283 329987 325670 351209 362418 327429 298861 220601 409452 206244 296460 313965 301535 genistein 534426 823101 622598 841189 2458115 1832569 1666309 1931863 2925881 3006901 1963244 2905969 6285255 6666675 7247825 4667017 231753 1171999 571335 688506 789817 710638 679673 727019 1080564 954243 2920704 1989004 789403 684012 816311 1288897 gentisate 461423 575622 790858 617835 1008606 745920 482806 872025 91268 223666 105248 84362 194979 147846 123472 183927 107748 165686 269074 glycerol 23442588 30774784 32615452 39734992 30612750 30442668 29569506 27581814 31941372 41211948 39375936 28740804 41470444 29517118 33559040 36340136 21059144 16896288 34205120 31846584 51434560 30058078 28594344 34067992 26280008 27832446 20054944 20811828 18746328 23455008 24091912 20418248 glycocholate 138832 247659 101867 122648 178915 199703 123542 209522 366454 685508 2350146 167587 717369 145431 114955 guanosine 2484461 3432225 9653489 8446032 2253882 5033253 7124776 5584405 2821764 2748347 151951 6521275 4407524 5864349 5745099 2165318 11388527 815208 5693296 933549 9625894 6646417 5436472 1920981 8884780 4882802 3704170 727723 6127011 4875454 3550387 2501269 heptanoate (7:0) 4376780 4838175 5278178 6704821 5392038 4850640 5138148 5600477 6958409 8918795 7662615 6827489 8611818 8617548 8352254 8021838 5967778 5063058 8322170 7038212 5929830 5703080 5735234 5148377 7484347 6405707 5993339 5655311 5782303 6609893 5099736 4726697 heptanoyl glycine 252716 142111 102839 211590 84482 86324 160787 83449 101607 46269 59448 113590 186022 51563 27855 183794 152777 278022 142278 314029 242571 176403 122407 126684 216622 87330 136811 57633 103754 122861 68439 hexadecanedioate 1689039 2258895 1919424 2392002 1633580 1795992 1859622 1580714 1815593 2817191 2413701 2635940 3069489 1527600 1558134 2209812 1954265 2195341 2945454 1997407 3339732 2269529 2231277 2201936 2538314 2137351 1354179 1703509 1208723 2177191 1568023 1437860 hexanoylglycine 14988748 13331437 6435701 9705827 4093261 4280933 8048683 3602648 9429921 9352702 8766947 10212934 14690842 6297008 2752767 2244329 30281120 15187277 36394248 16595659 20278214 24878180 19198364 23177714 17414950 34219188 10595460 3853181 8951253 19263900 14088815 8627237 hippurate 3311738112 3049547264 3775083008 3997229568 2385954816 4177670144 4048094464 3405337600 4170065664 3651869696 2466930944 3725300992 3529979392 4519614464 3695135488 4095979264 3015240448 3914620416 3129958400 4159708160 3411197696 3986064640 4052936448 4232976896 2785535488 3314079488 4652663296 4514128384 3183349504 3314648064 4300174336 4417878016 histidine 37899620 43031612 45207856 49225464 53157864 62041616 60525624 51811556 49521032 50760664 47155288 45512184 49870484 59018472 46408548 54776476 60548612 59577956 62864912 56387704 60750328 50817240 68540304 62221100 47723680 63029124 65996908 57681052 58091676 59472700 56175828 52724912 homovanillate sulfate 155610 178839 236647 306187 169381 254573 126689 330750 376639 257545 288246 300821 398248 421190 440125 347207 196310 297989 164214 257622 216217 271667 213097 202986 201285 259635 421690 224279 233321 255293 299225 383872 hydroquinone sulfate 45856 22590 37883 51752 50633 88825 248808 114985 130521 134962 32839 106882 39871 48836 47732 115393 104954 hyodeoxycholate 228993 1342095 2175326 1321067 2177600 2522246 306382 600427 434351 1168374 597852 1265297 1854102 611771 491394 471385 481742 hypoxanthine 226885 3228867 13914233 2325695 3611052 2877130 6036040 589266 6752285 1862805 5824582 18623392 25534174 21400536 19129876 65171724 2632351 57522724 7896542 24740354 4547232 5476591 1136044 25673594 18643202 9393165 29346032 7657888 4006586 4815146 1684973 indole-3-carboxylic acid 156971 232178 291168 231753 317742 233241 226811 469527 255081 205334 195122 262620 215347 466958 487792 294299 224937 242786 254528 205221 193444 154540 196636 131733 169489 233419 464534 288073 251724 155381 160572 313975 indoleacrylate 1207266 1053862 1994701 1974741 1821934 1423607 1472750 1186167 59534 47794 33325 60129 96975 121035 150085 150642 377118 489108 196831 74256 133010 400811 292509 142899 405542 221002 992186 681891 34368 79659 inosine 9124126 12501797 80773808 70931248 11640012 31970380 59125604 54465004 8514754 17875732 8698031 39828944 73937080 99313776 128637920 71000112 223736352 3795149 74459520 4377292 118313592 67878216 61229948 14688601 118755312 97426600 78347864 47064476 94299456 67486536 58268808 41528808 isovalerate 1678673 1288246 1731161 1420787 1405945 1608586 1594969 1846861 1417907 1250915 1513952 2316687 1440395 1585829 1652749 1672741 1734206 1810761 1290031 2001846 2025893 1788784 1541182 1532574 1381024 1222695 1131773 1721697 1727581 isovalerylglycine 4877850 9197485 7298678 7152168 10376042 9206838 8853578 8600621 7246359 3785202 3600996 3675019 5991018 6538686 4378093 4627855 5096873 7275502 5160366 7021461 4817608 6577795 6085685 5458359 2900886 4608906 7366116 4720615 2472634 3182743 6841788 5049960 kynurenate 2545702 3966055 4355332 4718120 3940294 5165914 7316298 6001034 14497825 7485347 2871996 8136462 7802381 13971205 7564106 11793954 3706121 8659915 3954422 6626890 3490572 4407130 5581829 4083144 3165534 5817243 6837683 9214591 3297724 4100485 7906756 7419226 laurate (12:0) 52044564 67255472 42674860 46261328 39805792 44340688 38286696 35048192 56996088 77895448 76681448 68641312 80846864 49007296 58262148 53568884 65512656 57832664 93202408 58860712 58096476 49935848 51881868 45931520 62714776 62039304 42787904 41449732 47234824 54412968 53714000 37209728 linoleate (18:2n6) 6459716608 7550272000 3087214080 4513938944 3879607552 4151683328 3294084864 4361003520 7905308672 8687492096 9205828608 8214054912 7400612352 3346909440 5011506176 4596904448 8264033792 5335481344 8394737152 5873785856 4743067648 5366270464 3981146368 4766775808 6277782016 6487563776 2552502784 2485460736 3330625280 4097090304 3870880512 2273563904 linolenate [alpha or gamma; (18:3n3 or 6)] 775755328 1235951104 370934880 564650368 441312192 411181824 323044320 457882112 972860288 1088510208 1104843264 1159446016 1053296768 380036416 659460544 635569152 894968640 460671040 935298432 561736128 536728544 581224896 333717088 582699200 659955136 665004032 195670528 165071936 270070336 390780832 343627584 183472560 margarate (17:0) 227750128 349516000 121018888 151312208 112644088 165857424 151512944 159493008 342132512 397376640 452532928 354548896 323118720 133878448 198365792 197334640 314025312 174427280 279928320 134155448 112735200 128282848 101538624 124409488 248198112 250965040 93080208 82480112 110675952 119131160 120686472 81876176 mead acid (20:3n9) 48782740 71420656 28990358 34072968 41239088 36294216 39766708 33373232 37818752 44457684 109173120 47369184 44173140 28019942 36903056 40975808 47053672 28455260 48387152 25752928 25081512 30183496 23047118 31196910 57276196 60704460 24943896 29769838 30231904 26990632 28197966 17509236 methyl-4-hydroxybenzoate sulfate 43735 2855835 9918112 2268818 1503698 2138613 2675516 1974335 1245131 227939 81665 180637 365468 134965 67566 825999 181260 myristate (14:0) 507368640 887899520 379788416 357196544 354963520 362610688 300191584 343568960 537296128 717661120 823399360 696409344 659428224 287120096 440726336 395411936 583357440 426284928 788460928 391459456 364345728 421494400 317713280 409802976 569327744 544438912 222293680 199978960 285971456 338925952 337223200 210021456 myristoleate (14:1n5) 38726272 71171960 29592568 26786990 24183616 20293848 20319308 22816840 40227876 64862992 85352920 81043648 66982368 23094140 36051888 38365828 73204904 30557202 82322352 36732268 67751960 55591960 35897032 60541152 57580012 57817280 20332820 13968195 28922400 46209780 32834536 22831052 N-acetylcitrulline 865524 590742 922472 716069 716778 1211596 874439 1348717 1563345 939172 1304696 1287922 1860577 1807562 1313468 1537125 785219 1234033 618643 704207 637788 576385 775968 541022 654781 744181 1133392 1531497 566685 682077 1047732 815751 N-acetylisoleucine 1416532 2615187 3647755 2605924 5993746 3874460 3466376 4501924 5233868 3025228 2092579 3591433 3405267 6983848 5252452 5965067 2252544 2588747 2172519 2463668 1940793 2386292 2440389 2469852 1383070 2357874 2873535 3252402 1348065 1518552 2637247 2932401 N-acetylleucine 14517059 24579648 28103712 19084360 57007200 33464184 32282696 41311464 29758822 17125316 11101565 22399060 18510004 35069144 26673824 40761584 16383070 21648492 16629960 18041544 15920219 17962780 19527920 15897738 7625474 13033211 19554752 21007588 8443539 9209282 16056352 18583108 N-acetylmethionine 11884546 13193348 12863116 9297318 23913302 20167756 15962481 20680142 15668419 10334931 10179775 13204893 9961693 18543192 13277046 19679428 7377406 12561528 9858415 7700798 10205739 8100046 7913085 6798583 6670311 10640374 14754474 14929752 7147844 7386991 10476522 11689926 N-acetylphenylalanine 4363811 6093136 6819270 4826347 8293233 8029758 8226088 9854914 9801248 7773592 10504947 8258727 10240074 18762390 16702368 16909984 8327853 8470351 8453456 7676141 8290154 7162048 7520806 7107145 6127603 7887531 13398927 9478222 9220700 8141596 9056847 13017162 N-acetyltaurine 8001168 7553944 9908847 7781712 13660200 8641937 8346247 10193809 10077564 7384612 5974240 9205152 8981131 12879895 12632908 9778932 7241634 8071409 7015182 6981032 6176965 6927355 5823464 5871300 6240456 6736221 11546879 8807685 7170005 5724962 6069254 9575905 N-acetylthreonine 5782909 5241963 5771914 5731383 7886767 6805191 6072515 6772063 6256847 4502999 4249502 4601219 3086083 7078074 6848911 7366947 4448890 5837224 4838881 4558633 3983340 4003113 4152242 4509894 3714410 5056838 5946212 4789183 1509943 3392281 4746741 4404934 N-acetyltryptophan 4059241 6759784 9208441 5159186 7871449 8631623 8434254 11071160 14632318 11129267 14463654 12882433 18713488 28338696 24516726 23555804 6610811 8146108 6299233 6376987 7628755 7304101 6294239 7098174 8713621 11160272 13098337 9768666 9975017 9320774 10522687 16249899 N-acetyltyrosine 836520 2063015 1838455 1486905 2305777 3184744 2453205 3781666 2641181 2504233 2838531 2280439 2745502 6477143 6304919 6037963 1514699 2683169 2061001 2385178 2488680 2257592 2465787 2055465 1670787 2790521 4958112 2586636 2333969 1970128 2656777 4992500 N-acetylvaline 704395 907477 1184526 817144 1946992 981728 1045244 1461625 1337701 728962 644793 965228 794478 1624781 1314647 1499855 808578 826098 630397 720601 557882 780032 620982 605790 357853 691557 912822 936287 483746 301412 658817 745086 N-formylmethionine 7034963 7275580 4798156 4465548 7084808 8106672 8940127 6517363 5733387 3316413 2616078 5362283 3583958 5440085 3267979 3684815 4623443 6451243 4617075 4230927 3873517 3554382 4945135 3471700 2573676 5078833 4869726 5592524 1966911 2929081 4203990 3200816 N-formylphenylalanine 270225 208201 197813 233823 354981 486303 368012 607072 391739 282507 218510 216387 261786 366134 503225 209330 223340 179258 318713 N-octanoylglycine 1656381 1392777 811687 1151916 389328 537240 795211 504096 1096314 1168110 956344 1459943 2289760 397260 330811 344739 3476436 1254383 3150556 1505790 1974247 2588975 1678107 1829893 2064502 2684013 776766 645987 792744 1552231 1487368 775649 N-oleoyltaurine 769655 658637 313228 277182 1042409 1724892 1326689 680065 906660 540721 416576 594281 1234932 746927 1510505 496969 1080571 497490 784779 506507 1197046 1450249 556287 390758 560361 651411 441834 502673 N-palmitoyltaurine 1147350 1149788 554122 556761 504259 600935 860090 1427964 2094859 1679243 506297 812945 983640 331809 605981 1158326 826628 1003269 759053 718413 227382 306819 1578912 1421197 317153 454884 596984 530059 456409 487141 N-stearoyltaurine 1276398 1601381 670917 784394 562833 806849 980658 565893 1818101 2125725 1772016 1044661 1312196 791099 914158 1045100 1085221 977615 1057219 370598 407983 419748 330122 269421 1196382 1418710 584536 421869 681403 529494 424985 431505 N2,N5-diacetylornithine 1398196 1647306 2053417 1461568 1649962 2083328 2025031 1977410 1559390 1627548 2080507 1776016 1705144 1826114 1494633 1945134 1028104 1219632 941877 845635 1136073 882494 1083699 1285655 757806 1008254 1102321 1311577 635010 626486 857329 758644 N2,N6-diacetyllysine 735994 615316 831674 776637 1074913 1184214 964557 1384205 1443745 854158 1060052 1109332 1354476 1682373 1376305 2148781 605613 786406 602957 678829 762333 670857 768198 691184 505345 677850 951588 1379613 529327 576527 881395 954174 nonadecanoate (19:0) 69821480 111741488 41679208 43966332 30571850 40610980 41217296 44181284 65871520 79249824 84261880 66869200 62071440 27008432 43296424 38872840 55619672 37465216 46040952 23195538 19695804 24064542 17466652 18323006 46751472 36147764 19261914 18327258 24382604 27476014 24044614 17667048 o-cresol sulfate 84772 71675 67259 87110 97668 74548 56743 126596 84824 119316 64060 158104 155948 77654 113747 99885 89930 117415 154554 81873 106709 78437 90231 119653 134715 63440 55663 149579 120274 O-methylcatechol sulfate 678330 287176 284119 366194 796459 345836 572008 1337610 263221 69655 65576 303812 193982 269926 189932 111175 84040 249252 70778 35036 362835 201798 73508 43724 141500 169261 O-sulfo-L-tyrosine 662480 674064 567393 607523 647618 851309 810955 933283 917793 907305 1115408 845364 865217 1173187 948130 832208 764045 915684 884682 705694 585934 517497 565860 420425 433803 659882 747615 763908 397795 349119 550737 619208 octadecanedioate 1103536 1353415 1291857 1318653 824996 813410 1097546 944417 835717 974692 1122275 1276190 1435511 834733 927874 751059 1120182 1143169 1263808 1169423 1204978 1371925 1187050 1247659 1552765 1106939 859866 1123634 888380 1111959 891840 993998 oleic ethanolamide 4321558 5105228 2350058 2690686 2204165 2339909 3382373 3875598 10722035 14792863 15742806 7682410 10269529 5011673 5783936 4922291 9942807 8577005 10931790 5760162 5989868 6416474 5191158 5811616 12409371 12926972 4788526 3504834 5236975 4957131 5263665 5558287 oxalate (ethanedioate) 22339348 19844872 16817638 22048880 19969686 21251410 19707828 17079964 26176620 26301470 21833788 20517742 25203154 27043904 20586776 24745944 28228520 26052812 31524672 27511718 22830110 20589856 24940484 25357296 31512022 36095048 24092198 20977764 23910310 26134076 23085272 20875392 p-cresol sulfate 4176833 5743962 27553984 52681088 23183332 5773516 6388376 2736111 633682 402340 342562 379345 465287 900677 1180172 968361 273972160 50461972 41045180 136754640 169857456 104576664 168872656 159205696 131659008 140030288 187779760 13982463 175696352 12190624 104496432 84951728 p-cresol-glucuronide* 622403 971701 4109977 5954730 2449998 760635 1195918 292532 107876 70123 109217 52259820 6015961 5252394 19352768 26589656 12434442 30277416 21498696 10325996 9685312 10484156 590046 6497336 554357 7844319 2943970 palmitate (16:0) 9004129280 12363789312 6805786624 7447770112 7156267008 7342246912 6626756096 6607439872 10434902016 11586255872 11873851392 10199874560 8934195200 5109309952 6437026304 5938448896 9737833472 7216786432 10161992704 6373562368 5665830912 5822524928 4671779840 5639194624 8782126080 8769858560 3978354432 3063853824 4596813824 5059347968 4977857536 3577077760 palmitoleate (16:1n7) 1205567744 2465092352 1000286272 933025728 1075106432 913337216 654945472 744922304 1059509824 1882460928 2636209664 1765628800 1182202112 453408480 754113984 607202752 1891541120 681694720 2279393024 958980480 1270688896 1569728128 755315584 1642587520 1590007424 1692316672 373393344 218905264 545541632 902457984 723187072 372964384 palmitoyl ethanolamide 6367384 7745315 3845588 4424221 4078763 4320690 6608121 6846549 11240173 14225215 15218312 8764624 10109230 6537179 7853203 7043795 8251155 6124486 8918543 4915507 5542097 5128144 4748554 4988257 8417248 9177576 5194877 3806595 5017025 4597992 5674718 4656017 pantothenate 18433212 17648770 22759550 21223768 19420200 28677864 33003608 25972824 25840216 26307460 27918304 26750740 33189194 34066736 21796632 37706600 31373440 34259424 31659238 29825338 34998620 27713498 33546212 30315444 28039380 44647032 35795532 28369556 22762328 28828192 30140528 28933180 pelargonate (9:0) 132760808 140633488 149706032 101301408 75033376 137835024 83140192 75353192 96062408 142414304 110136672 106504512 133708704 121871512 226214448 118624584 90877816 146677664 247418912 196252352 94234688 77958832 161634944 64528148 107458936 94256752 87825824 95829368 157367536 88003224 138429936 63651364 pentadecanoate (15:0) 120447784 140737968 82479504 94955432 70598464 97347920 91857024 83940096 118129760 140098016 146264512 121477848 105459112 61747900 94170600 85821856 102922496 94609368 124040072 79750536 67486584 78244592 71809424 97494056 107647440 94435544 53950648 49023184 58409432 66277116 74427616 48874476 phenol sulfate 140877536 92628688 209160400 94764800 41060016 156330112 114726408 75184352 3800830 2768248 3085936 4365106 366288384 486082720 460093056 411943488 33779972 76483616 135056112 132107888 35870140 28714292 21624376 61760316 6404777 8413503 16530393 15145633 12787515 3943497 17666058 18739148 phenylacetate 226283 693582 509838 732686 151693 205452 285396 622758 770533 582342 926619 300951 804488 1116223 522022 667481 213649 171950 267030 613515 228533 phenyllactate (PLA) 3047290 3981401 4348427 3812301 7692266 8100968 7003700 8587942 11535522 8484611 6880623 7814736 6705596 12739625 16847310 10978044 3609496 4935215 4478808 4711196 4635475 2662084 4544783 3535217 2592258 2703019 8877845 6296248 2993689 2905559 3978455 6926064 phenylpyruvate 780006 707517 838423 1049147 1687892 1288290 988310 1556217 1580390 1423946 1047017 1216343 1430486 2396540 2374429 2561825 1008828 980257 1236582 882055 1544962 1441297 1225826 1339613 1008369 1366720 1754836 1334598 1051314 1143873 1298212 1838694 phosphate 149884560 125984088 134773760 144219472 145964032 139397664 147247760 145441056 147971104 157446032 128669624 147995296 142510384 137101616 116657776 129628416 133018776 162407488 151274768 149565200 164496912 114030896 134276768 135476416 138755888 163970528 121600048 174948784 131824616 141392832 132059280 111891696 phosphoenolpyruvate (PEP) 701096 566287 141136 920591 531506 396591 320456 206321 691167 1264528 616883 655494 1102025 658779 176692 1137286 581536 910231 1251826 696000 264896 650524 681368 2056438 phosphoethanolamine 1143700 1440942 903680 1049915 729844 1434356 1567340 1089866 1867491 2418992 1908060 2337609 2123398 1341616 943916 1555461 1507636 2061572 1733705 1750689 1836766 967206 1095706 1059310 1937559 2387096 909499 1995384 964862 1598857 1281297 886973 propionylglycine 1080453 1102648 1645458 1756743 1589629 1776104 1693604 1498132 912472 592864 403380 445397 911724 818056 749217 843884 839687 1209030 1061087 1074895 844136 1033245 1104130 1079483 678661 1015757 810019 863095 736203 866494 1105259 835975 pseudouridine 12949165 15258358 13949769 13224519 12964297 14838409 16043483 15499733 11677500 9651421 11822609 7903244 5943670 13218218 9450653 11772102 14985984 14555407 13375899 13062592 10817971 13992922 7878605 12860032 10546468 13705814 13637924 10228478 9377418 9329017 11549552 10309788 pyridoxate 5355653 4403098 5840822 4606952 5784012 4522643 5305496 7354398 5646572 4452338 5528540 5746531 3511320 6014086 5239554 5181032 5955727 5812428 4424963 4085518 3416535 4008553 3411904 3011925 4694083 4747820 8088041 4079069 4230466 4216940 4037132 5545525 pyrraline 956582 733639 879322 990517 2160761 1704068 1339670 1768248 911983 529678 728143 770423 941816 1314070 1582363 1778808 202197 981460 381177 553975 506448 435598 528181 548850 253684 235737 680434 1383540 549657 342337 705832 1187523 pyruvate 51573544 45412688 38836992 52913108 56720176 58839180 62417644 51469540 51117224 49572348 37785424 36512636 44544772 36124000 41560016 44556312 28877572 62421876 48915296 58414736 55043636 50491392 47416768 53697052 49040128 46163280 43383764 49373152 36697768 41636136 44504896 41875848 raffinose 476389 347598 173420 488519 1270416 695438 910409 1098983 1516583 831456 1349672 1354588 1802190 2145260 2944524 26180744 292601 613323 304751 417213 639032 440332 513862 314052 429706 266865 595556 781792 473853 292493 467024 566133 S-(3-hydroxypropyl)mercapturic acid (HPMA) 2467637 2277002 1200173 1107563 1908310 1396917 1626387 1622417 1478488 827428 1085812 1576227 722963 1669664 1092252 981974 1432248 1719722 1345494 1180086 915725 1000068 1349291 808649 705427 1409687 1190051 1091967 547034 526689 827671 716624 S-adenosylhomocysteine (SAH) 747208 495631 525127 1030268 675263 1273884 1187535 857180 1406424 1066566 404364 780054 1547996 854706 583336 1089390 2105442 1590913 2847376 2563776 2510120 1868004 3567920 1068590 1243114 1709999 409354 3524577 316342 643270 754112 381460 salicylate 713920 652806 800369 786304 2078559 1461703 1342039 1664188 876273 691297 627541 845854 827889 1444095 1903921 1843004 500276 1179655 596856 741857 633899 488148 797051 630254 440937 360283 897817 1243292 727363 497375 795641 973949 sebacate (decanedioate) 61168736 61795820 67064440 110461192 81140096 56821180 67317280 79118344 101550200 138116800 122375048 116197304 127537976 112912072 76894808 108265744 98989760 57531152 105521840 66702100 83756920 66264236 52382128 50935968 85912552 83723056 78294792 68165632 49532956 58841136 47063288 49876404 stachyose 252988 307480 827945 459685 591817 521436 914789 612226 746656 860060 1264201 1628734 1827236 21415180 158150 493491 169547 396664 137061 228805 114195 330761 58185 154830 152541 288455 285338 stearate (18:0) 4492222464 6313050112 3207046144 3472967680 3143483904 3391275520 3626213888 3387345664 5810137088 6402896384 6993002496 5859986944 5627564544 3018735872 3960748544 4084269824 5142559232 3766088192 4867362304 2598766848 2403839744 2419248640 2169381120 2377511936 4643294208 4504387072 2305217536 2073804928 2492776704 2595647232 2687840512 2022061312 stearidonate (18:4n3) 44512504 81659272 29990964 42715644 39176548 34228364 24105286 36637204 63081692 68483456 56455984 80774112 80911840 34537496 57355896 54674360 39200148 21932184 46644912 26317314 29825594 26248126 15203666 31328996 34390108 33800284 12097781 12884624 15105924 23076568 18734680 11301228 suberate (octanedioate) 25255472 24814874 28413252 42161676 33253416 23016712 25320116 30447226 38602056 52454232 39655448 40987176 43309092 39707780 33084510 31995656 31419180 22143896 44091272 31196332 29011646 21053008 18058020 16149013 29297002 24302656 25559918 16852048 19276942 18756552 16707970 15582291 succinate 31662120 21043380 32972252 65792756 54828376 31760232 33829144 54294908 68884608 59962672 27124152 29685924 110449520 64857632 67249880 93668024 17583956 28210124 73691736 91360952 213230672 64696244 48483052 38286772 22572170 24610576 29469652 150583968 22859680 25482584 36329192 32057136 sulfate* 232194960 215846928 228753120 239434688 283524160 255611952 221065712 247074496 174198464 193612736 196243008 185807408 102676000 209257824 194848368 200816496 276793440 136022000 328793984 271893984 265250608 238072096 270807104 294319424 223277392 252740048 198856112 202588432 217583824 224616384 224787840 213312464 tartronate (hydroxymalonate) 1267925 841349 625845 948210 649659 672850 782492 554215 1678066 1864966 1049844 860582 1163406 1230190 1922650 1377867 1234675 1584488 1193915 666252 767360 950640 1044025 2146919 1751571 1219359 1395425 934844 1063541 800050 753565 tauro-beta-muricholate 8136890 23009540 12694510 8496702 63601784 17475840 14341894 4646593 20789252 110015888 60604900 66962368 199997312 25995942 15756485 45401340 3335481 14900864 10929260 11187484 14893591 7691666 13593881 5576417 221531632 404081792 21371760 9296749568 404944608 1745694336 212854832 88049744 taurochenodeoxycholate 689896 3360598 1117488 640341 1576275 1165275 1414993 295352 4813530 8204013 8184355 12774611 13240918 1999087 1088650 2812942 476637 1739738 1129007 3201510 2568950 806307 1906211 866944 8336271 16966400 1160121 497558464 5083614 35234396 14852103 4556558 taurocholate 9753314 41140652 16966082 17902650 117875576 26658688 21471540 4376945 16409592 124701776 105023840 76556216 198355936 21091386 10378818 38232116 6428387 33660720 15708456 21277300 34372504 13597137 57983344 14818256 299628160 416887648 24133876 4527294976 260782720 928045632 214805328 83219512 taurodeoxycholate 907726 5496347 2875156 2358318 1724826 1477524 2953674 190402 1489364 2229237 4897233 3682610 4450024 989515 366635 958506 1999194 3346499 2207422 9721624 7151242 1902090 10486661 7146316 4616549 4563806 414394 206853840 20029538 70556176 7303844 12058978 taurohyodeoxycholic acid 373629 1758858 1049405 626919 1149129 917547 523751 103461 99604 898283 440903 652099 1614392 64921 70916 304469 530229 599504 190651 1274255 2926680 858697 1543279 2270943 3645434 5490788 168887 64295868 2913780 12737996 3393975 1613223 tauroursodeoxycholate 280592 653417 632297 378870 1770061 419035 558649 134264 723018 1664089 1508430 1485844 3774930 827221 600017 834393 143884 400971 279144 751119 629411 173091 339972 285719 4058064 6793870 652876 328108640 11545838 59221456 3941081 2403931 tetradecanedioate 1269857 991738 1511145 1927228 1899440 1629556 1729663 1673340 2287612 3268704 3090199 2442733 3203287 2863624 2321100 2641282 2293705 1888028 2543015 1896157 2049385 1709208 1229317 707784 1858593 1632173 1717788 1550227 1511754 697126 1091631 1591988 thromboxane B2 759545 1646756 399119 1177371 390575 863662 1025686 579394 954412 1676579 1252563 1285169 1502165 730853 519516 1165691 1088497 1521081 2081022 1611781 1252307 614020 613764 2344558 2212981 1283619 1639251 1216457 1455669 1440581 321777 thymine 236910 208861 72797 130063 148719 269449 202462 117939 225293 152027 224254 168368 224724 178053 145541 229224 111178 146404 163664 112567 133563 66428 134432 214491 137458 141767 103072 138888 110877 149153 72394 thyroxine 440688 480242 471719 363799 676135 463895 428396 585324 743276 916613 989685 701155 1365865 1305300 1439607 1181009 313848 269892 324081 254350 477154 259955 144926 281620 355542 381631 314336 140843 358553 305197 337325 393711 undecanedioate 103401584 103673048 105933016 167090960 118926528 94981408 110363600 118192608 157566224 227813024 184715584 193516592 200784240 180836832 139457344 173186704 160279872 103169464 186808288 121683744 132728520 106296264 87404312 80326264 144169984 128380328 125171336 103698496 85006656 95452664 77227840 80580792 undecanoate (11:0) 13527167 15511032 15795170 14853977 10967675 12052230 11604740 13895609 14770922 24306752 18691480 18512794 22136104 17756578 22090752 19805232 12065476 16528865 24940972 19163144 15216627 10999141 15692994 12179925 15623310 15853362 12993125 17901088 16161419 14186770 14291678 9823937 urate 140406544 136673296 132286552 162340768 85547632 139436112 156904688 129271064 173686608 165887088 166977104 162513904 152143200 70914536 65737452 101375400 93124976 143928544 112782144 169344640 203593280 141053136 161537008 133693832 105580688 90908760 87381280 160317056 79512992 82835840 115076392 92865704 uridine 55403824 42607488 46344080 60063904 38166928 47652388 58319028 45887176 57166508 72585720 53018188 55945804 61381968 38148936 29100982 29875012 60270284 49902988 77009624 72439848 84368808 62759740 57517144 57143172 60746736 50961020 30166704 67707616 37968760 50434020 50013136 37769440 ursodeoxycholate 727777 936619 2432879 2103837 3769049 4971807 614380 383710 357829 197784 727641 684256 95984 820037 578610 378897 valerate 343833 787193 809626 1021271 835800 1266510 1348081 1543699 925786 1386801 1259477 1136393 354905 1205914 1063467 894851 1042348 1156839 818633 555278 663738 1019854 1128377 848092 verbascose 561945 xanthine 2432916 1609579 25751754 85414368 25246036 34230328 22844252 47223620 6818396 53526112 37579120 53322144 94872720 94512328 102403704 79109360 167602720 29530338 162285296 78401576 93631568 33490760 31225366 10911115 97650848 64847812 41160768 98777160 44179228 23370650 30040838 12709461 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name SUPER_PATHWAY SUB_PATHWAY COMP_ID PLATFORM CHEMICAL_ID retention index MASS CAS PubChem ID CHEMSPIDER KEGG ID 1,11-undecanedicarboxylate Lipid Fatty Acid, Dicarboxylate 43027 LC/MS Neg 100004262 3530 243.16018 505-52-2 10458 10026 1,2,3-benzenetriol sulfate (2) Xenobiotics Chemical 48762 LC/MS Neg 100006374 1709 204.98123 1,5-anhydroglucitol (1,5-AG) Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 20675 LC/MS Neg 100000580 802 163.06119 154-58-5 64960 C07326 1-(1-enyl-oleoyl)-GPE (P-18:1)* Lipid Lysolipid 44621 LC/MS Neg 100005372 6250 462.29899 1-(1-enyl-palmitoyl)-GPE (P-16:0)* Lipid Lysolipid 39270 LC/MS Neg 100003000 6285 436.28334 10471193 1-(1-enyl-stearoyl)-GPE (P-18:0)* Lipid Lysolipid 39271 LC/MS Neg 100003001 6500 464.31464 1-arachidonoyl-GPA (20:4) Lipid Lysolipid 46325 LC/MS Neg 100004442 5499 457.23606 799268-65-8 1-arachidonoyl-GPE (20:4)* Lipid Lysolipid 35186 LC/MS Neg 100001571 5874 500.27826 42607465 21403171 1-arachidonoyl-GPI (20:4)* Lipid Lysolipid 34214 LC/MS Neg 100001654 5482 619.28888 1-arachidonylglycerol (20:4) Lipid Monoacylglycerol 34397 LC/MS Neg 100001433 6450 303.23293 35474-99-8 5282281 4445452 C13857 1-dihomo-linolenylglycerol (alpha, gamma) Lipid Monoacylglycerol 48341 LC/MS Neg 100006121 6220 305.24858 1-dihomo-linoleoylglycerol (20:2) Lipid Fatty Acid, Keto 35103 LC/MS Neg 100001483 6800 307.26423 21403143 1-docosahexaenoylglycerol (22:6) Lipid Monoacylglycerol 35153 LC/MS Neg 100001481 6150 309.22236 10477810 1-linolenoylglycerol (18:3) Lipid Monoacylglycerol 34393 LC/MS Neg 100001435 6214 277.21728 53480978 21403134 1-linoleoyl-GPE (18:2)* Lipid Lysolipid 32635 LC/MS Neg 100001570 5900 476.27826 52925130 21403170 1-linoleoyl-GPI (18:2)* Lipid Lysolipid 36594 LC/MS Neg 100001778 5494 595.28888 1-linoleoylglycerol (18:2) Lipid Monoacylglycerol 27447 LC/MS Neg 100001040 6477 279.23293 2277-28-3 5283469 4446589 1-linoleoylglycerophosphoserine* Lipid Lysolipid 43676 LC/MS Neg 100004606 5500 520.26809 1-methylhistidine Amino Acid Histidine Metabolism 30460 LC/MS Neg 100001051 1227 168.07785 332-80-9 92105 83153 C01152 1-oleoyl-GPE (18:1) Lipid Lysolipid 35628 LC/MS Neg 100001569 6125.1 478.29391 89576-29-4 9547071 7826021 1-oleoyl-GPG (18:1)* Lipid Lysolipid 45968 LC/MS Neg 100005716 5610 509.28849 1-oleoyl-GPI (18:1)* Lipid Lysolipid 36602 LC/MS Neg 100001777 5599 597.30453 1-oleoylglycerol (18:1) Lipid Monoacylglycerol 21184 LC/MS Neg 100000924 6794 281.24858 111-03-5 5283468 4446588 1-palmitoyl-GPA (16:0) Lipid Lysolipid 34428 LC/MS Neg 100001445 5600 409.23606 17618-08-5 6419701 4925335 C04036 1-palmitoyl-GPE (16:0) Lipid Lysolipid 35631 LC/MS Neg 100001567 6057.2 452.27826 9547069 7826019 1-palmitoyl-GPG (16:0)* Lipid Lysolipid 45970 LC/MS Neg 100005717 5570 483.27284 3300276 2548639 1-palmitoyl-GPI (16:0)* Lipid Lysolipid 35305 LC/MS Neg 100001655 5564 571.28888 1-palmitoylglycerol (16:0) Lipid Monoacylglycerol 21127 LC/MS Neg 100000827 6400 255.23293 542-44-9 14900 14201 1-pentadecanoylglycerol (15:0) Lipid Monoacylglycerol 47898 LC/MS Neg 100001431 6200 241.21728 190750 165667 1-stearoyl-GPE (18:0) Lipid Lysolipid 42398 LC/MS Neg 100001461 6514 480.30956 69747-55-3 9547068 7826018 1-stearoyl-GPI (18:0) Lipid Lysolipid 19324 LC/MS Neg 100000656 5794.3 599.32018 796963-93-4 21403067 10-heptadecenoate (17:1n7) Lipid Long Chain Fatty Acid 33971 LC/MS Neg 100001278 5555 267.23295 29743-97-3 5312435 4471860 10-nonadecenoate (19:1n9) Lipid Long Chain Fatty Acid 33972 LC/MS Neg 100001277 5780 295.26425 73033-09-7 5312513 4471938 10-undecenoate (11:1n1) Lipid Medium Chain Fatty Acid 32497 LC/MS Neg 100001197 5085.8 183.13905 1333-28-4 10771160 12,13-DiHOME Lipid Fatty Acid, Dihydroxy 38395 LC/MS Neg 62 5137 313.23843 263399-35-5 10236635 8412123 C14829 12-HEPE Lipid Eicosanoid 46293 LC/MS Neg 100002165 5265 317.21221 81187-21-5 10041593 8217157 12-HETE Lipid Eicosanoid 37536 LC/MS Neg 100002167 5326 319.22786 71030-37-0;73837-14-6 5312983 21509475 13-HODE + 9-HODE Lipid Fatty Acid, Monohydroxy 37752 LC/MS Neg 100002196 5275 295.22825 43013 15-methylpalmitate (isobar with 2-methylpalmitate) Lipid Fatty Acid, Branched 38768 LC/MS Neg 100002945 5695 269.24868 17903417 16-hydroxypalmitate Lipid Fatty Acid, Monohydroxy 39609 LC/MS Neg 100002953 5236.2 271.22786 506-13-8 10466 10034 C18218 17-HDoHe Lipid Fatty Acid, Monohydroxy 48855 LC/MS Neg 100002169 5295 343.22786 90780-52-2 6439179 4943608 17-methylstearate Lipid Fatty Acid, Branched 38296 LC/MS Neg 100002356 5993 297.2799 2724-59-6 3083779 2340933 2'-deoxyuridine Nucleotide Pyrimidine Metabolism, Uracil containing 1412 LC/MS Neg 536 1585.5 111.01997 951-78-0 13712 13118 C00526 2-(4-hydroxyphenyl)propionate Amino Acid Phenylalanine and Tyrosine Metabolism 35632 LC/MS Neg 100001622 1797.3 165.05571 938-96-5 102526 92601 C03080 2-aminophenol sulfate Xenobiotics Chemical 43266 LC/MS Neg 100004322 1677 188.0023 181670 158022 2-arachidonoylglycerol (20:4) Lipid Monoacylglycerol 19266 LC/MS Neg 100000584 6170 303.23293 53847-30-6 5282280 4445451 C13856 2-docosahexaenoylglcyerol* Lipid Monoacylglycerol 48675 LC/MS Neg 100006352 6000 309.22236 24765781 2-hydroxy-3-methylvalerate Amino Acid Leucine, Isoleucine and Valine Metabolism 36746 LC/MS Neg 100001541 1800 131.07136 488-15-3 164623 144317 2-hydroxydecanoate Lipid Fatty Acid, Monohydroxy 42489 LC/MS Neg 100004089 4840 187.13396 5393-81-7 21488 20195 2-hydroxyhippurate (salicylurate) Xenobiotics Benzoate Metabolism 18281 LC/MS Neg 1869 2184 194.04588 487-54-7 10253 9835 C07588 2-hydroxyoctanoate Lipid Fatty Acid, Monohydroxy 22036 LC/MS Neg 100000743 3736.8 159.10266 617-73-2 94180 84994 2-hydroxypalmitate Lipid Fatty Acid, Monohydroxy 35675 LC/MS Neg 100001579 5511.2 271.22786 764-67-0 92836 83805 2-hydroxystearate Lipid Fatty Acid, Monohydroxy 17945 LC/MS Neg 1239 5695 299.25917 629-22-1 69417 62625 C03045 2-linoleoylglycerol (18:2) Lipid Monoacylglycerol 32506 LC/MS Neg 100000987 6250 279.23293 3443-82-1 5365676 4517636 2-oleoylglycerol (18:1) Lipid Monoacylglycerol 21232 LC/MS Neg 100000943 6950 281.24858 3443-84-3 5319879 4478086 2-palmitoylglycerol (16:0) Lipid Monoacylglycerol 33419 LC/MS Neg 100001048 6628.9 255.23293 23470-00-0 123409 110006 2-stearoyl-GPE (18:0)* Lipid Lysolipid 41220 LC/MS Neg 100003901 6350 480.30956 24769218 3,4-dihydroxyphenylacetate sulfate Amino Acid Phenylalanine and Tyrosine Metabolism 48736 LC/MS Neg 100006254 800 246.99179 38339-04-7 193283 167724 3-(2-hydroxyphenyl)propionate Xenobiotics Benzoate Metabolism 35634 LC/MS Neg 100001623 2530 165.05571 495-78-3 873 850 C01198 3-(3-hydroxyphenyl)propionate Amino Acid Phenylalanine and Tyrosine Metabolism 35635 LC/MS Neg 100001624 1980 165.05571 621-54-5 91 89 C11457 3-(4-hydroxyphenyl)lactate Amino Acid Phenylalanine and Tyrosine Metabolism 32197 LC/MS Neg 240 1379 181.05063 6482-98-0 9378 9010 C03672 3-(4-hydroxyphenyl)propionate Amino Acid Phenylalanine and Tyrosine Metabolism 39587 LC/MS Neg 100002914 1670 165.05571 501-97-3 10394 9965 C01744 3-hydroxy-3-phenylpropionate Amino Acid Phenylalanine and Tyrosine Metabolism 43497 LC/MS Neg 100002482 2024 165.05571 2768-42-5 92959 83915 3-hydroxydecanoate Lipid Fatty Acid, Monohydroxy 22053 LC/MS Neg 100000997 4634.7 187.13396 5561-87-5 26612 24790 3-hydroxylaurate Lipid Fatty Acid, Monohydroxy 32457 LC/MS Neg 100001112 5175 215.16526 53941-38-1 94216 85026 3-hydroxymyristate Lipid Fatty Acid, Monohydroxy 21158 LC/MS Neg 100000882 5335 243.19656 3422-31-9 16064 15252 3-hydroxyoctanoate Lipid Fatty Acid, Monohydroxy 22001 LC/MS Neg 100000773 3446 159.10266 88930-08-9 26613 24791 3-hydroxypalmitate Lipid Fatty Acid, Monohydroxy 27503 LC/MS Neg 100000983 5476 271.22786 928-17-6 301590 266538 3-hydroxypyridine sulfate Xenobiotics Chemical 48448 LC/MS Neg 100006098 1595.5 173.98665 1955-23-3 16232314 3-indoxyl sulfate Amino Acid Tryptophan Metabolism 27672 LC/MS Neg 100000467 2222.2 212.0023 2642-37-7 10258 9840 3-methoxycatechol sulfate (1) Xenobiotics Benzoate Metabolism 48763 LC/MS Neg 100006375 2163 218.99688 3-methoxycatechol sulfate (2) Xenobiotics Benzoate Metabolism 48752 LC/MS Neg 100006376 2200 218.99688 3-methyl-2-oxobutyrate Amino Acid Leucine, Isoleucine and Valine Metabolism 44526 LC/MS Neg 100000936 1465 115.04006 3715-29-5 49 48 C00141 3-methyl-2-oxovalerate Amino Acid Leucine, Isoleucine and Valine Metabolism 15676 LC/MS Neg 100000036 2064.2 129.05572 1460-34-0;51829-07-3 47 46 C00671 3-methylhistidine Amino Acid Histidine Metabolism 15677 LC/MS Neg 100000042 906.3 168.07785 368-16-1 64969 58494 C01152 3-phenylpropionate (hydrocinnamate) Amino Acid Phenylalanine and Tyrosine Metabolism 15749 LC/MS Neg 100000010 2860 149.0608 501-52-0 107 10181339 C05629 3-[3-(sulfooxy)phenyl]propanoic acid Amino Acid Phenylalanine and Tyrosine Metabolism 45415 LC/MS Neg 100005391 1294 245.01253 86321-32-6 187488 162993 4-acetylphenol sulfate Xenobiotics Drug 44620 LC/MS Neg 100000711 2375 215.00196 4684006 3872009 4-allylphenol sulfate Xenobiotics Food Component/Plant 37181 LC/MS Neg 100001868 3805 213.0227 4-ethylphenylsulfate Xenobiotics Benzoate Metabolism 36099 LC/MS Neg 100001756 3580 201.0227 123-07-9 C13637 4-hydroxycinnamate sulfate Amino Acid Phenylalanine and Tyrosine Metabolism 48410 LC/MS Neg 100006095 1000 242.99688 376374-66-2 6070438 4797737 4-hydroxyhippurate Xenobiotics Benzoate Metabolism 35527 LC/MS Neg 100001423 1475 194.04588 2482-25-9 151012 133104 4-hydroxyphenylacetate Amino Acid Phenylalanine and Tyrosine Metabolism 541 LC/MS Neg 144 1361.1 151.04007 156-38-7 127 3881560 C00642 4-hydroxyphenylpyruvate Amino Acid Phenylalanine and Tyrosine Metabolism 1669 LC/MS Neg 1141 1690.1 179.03498 156-39-8 979 954 C01179 4-methyl-2-oxopentanoate Amino Acid Leucine, Isoleucine and Valine Metabolism 22116 LC/MS Neg 100000551 2170 129.05571 816-66-0 70 69 C00233 4-methylcatechol sulfate Xenobiotics Benzoate Metabolism 46146 LC/MS Neg 100004111 2665 203.00196 4-vinylguaiacol sulfate Xenobiotics Food Component/Plant 48442 LC/MS Neg 100006126 3354 229.01761 4-vinylphenol sulfate Xenobiotics Benzoate Metabolism 36098 LC/MS Neg 100001755 3320 199.00705 2628-17-3 6426766 4932200 C05627 5-hydroxydecanoate Lipid Fatty Acid, Monohydroxy 43011 LC/MS Neg 100004091 4080 187.13396 624-00-0 1825 1759 5-hydroxyhexanoate Lipid Fatty Acid, Monohydroxy 31938 LC/MS Neg 100001148 1267 131.07136 44843-89-2 170748 149280 5-methylcytidine Nucleotide Pyrimidine Metabolism, Cytidine containing 22119 LC/MS Neg 100000763 1607.9 256.09389 2140-61-6 92918 83877 5-methyltetrahydrofolate (5MeTHF) Cofactors and Vitamins Folate Metabolism 18330 LC/MS Neg 1244 1820 458.17935 68703-91-3;68792-52-9 146 143 C00440 5-methyluridine (ribothymidine) Nucleotide Pyrimidine Metabolism, Uracil containing 35136 LC/MS Neg 100001446 1778.1 257.07791 1463-10-1 445408 393058 5-oxoproline Amino Acid Glutathione Metabolism 1494 LC/MS Neg 1021 738.5 128.03531 98-79-3 7405 7127 C01879 7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca) Lipid Sterol 36776 LC/MS Neg 100001609 5288.1 429.30103 115538-85-7 3081085 2338765 C17337 8-hydroxyoctanoate Lipid Fatty Acid, Monohydroxy 21239 LC/MS Neg 100000956 2300.4 159.10266 764-89-6 69820 63018 9,10-DiHOME Lipid Fatty Acid, Dihydroxy 38399 LC/MS Neg 179 5180 313.23843 263399-34-4 9966640 8142232 C14828 aconitate [cis or trans] Energy TCA Cycle 46173 LC/MS Neg 100001359 580 173.00916 C00417 adrenate (22:4n6) Lipid Polyunsaturated Fatty Acid (n3 and n6) 32980 LC/MS Neg 100001193 5678 331.26425 2091-25-0 5497181 4445971 C16527 alpha-hydroxycaproate Lipid Fatty Acid, Monohydroxy 37073 LC/MS Neg 100001723 1920 131.07136 6064-63-7 99824 90191 alpha-hydroxyisocaproate Amino Acid Leucine, Isoleucine and Valine Metabolism 22132 LC/MS Neg 100000706 1840 131.07136 10303-64-7 83697 75520 C03264 alpha-hydroxyisovalerate Amino Acid Leucine, Isoleucine and Valine Metabolism 33937 LC/MS Neg 100001300 1126 117.05571 600-37-3 99823 90190 anserine Peptide Dipeptide Derivative 15747 LC/MS Neg 100000044 1124.8 239.11496 10030-52-1 112072 100482 C01262 arachidate (20:0) Lipid Long Chain Fatty Acid 1118 LC/MS Neg 893 6295 311.29555 506-30-9 10467 10035 C06425 arachidonate (20:4n6) Lipid Polyunsaturated Fatty Acid (n3 and n6) 1110 LC/MS Neg 229 5535 303.23295 506-32-1 444899 392692 C00219 azelate (nonanedioate) Lipid Fatty Acid, Dicarboxylate 18362 LC/MS Neg 2029 1276 187.09758 123-99-9 2266 2179 C08261 benzoate Xenobiotics Benzoate Metabolism 15778 LC/MS Neg 100000008 1750 121.0295 65-85-0 243 238 C00180 benzyl alcohol glucuronide Xenobiotics Food Component/Plant 48781 LC/MS Neg 100006253 2222 283.08232 1236388 9795797 7971563 beta-hydroxyisovalerate Amino Acid Leucine, Isoleucine and Valine Metabolism 12129 LC/MS Neg 1442 1027 117.05572 625-08-1 69362 62571 beta-muricholate Lipid Primary Bile Acid Metabolism 31885 LC/MS Neg 100001066 4794 407.28029 2393-59-1 5283853 2340919 C17726 bilirubin (E,E)* Cofactors and Vitamins Hemoglobin and Porphyrin Metabolism 32586 LC/MS Neg 100001950 4294 583.2562 114-25-0 5315454 4474753 bilirubin (Z,Z) Cofactors and Vitamins Hemoglobin and Porphyrin Metabolism 43807 LC/MS Neg 1090 4796.2 583.2562 635-65-4 5280352 4444055 C00486 butyrylglycine Lipid Fatty Acid Metabolism (also BCAA Metabolism) 31850 LC/MS Neg 100001151 1470 144.06661 20208-73-5 88412 79766 caprate (10:0) Lipid Medium Chain Fatty Acid 1642 LC/MS Neg 888 5090.7 171.13905 112-37-8 2969 2863 C01571 caproate (6:0) Lipid Medium Chain Fatty Acid 32489 LC/MS Neg 926 2713.7 115.07645 142-62-1 8892 8552 C01585 caprylate (8:0) Lipid Medium Chain Fatty Acid 32492 LC/MS Neg 932 4362 143.10775 124-07-2 379 370 C06423 carnosine Peptide Dipeptide Derivative 1768 LC/MS Neg 249 804 225.09931 305-84-0 439224 388363 C00386 catechol sulfate Xenobiotics Benzoate Metabolism 35320 LC/MS Neg 100001605 1906 188.98631 4918-96-1 3083879 2341024 C00090 chenodeoxycholate Lipid Primary Bile Acid Metabolism 1563 LC/MS Neg 1123 5264 391.28538 474-24-9;474-25-9 10133 C02528 cholate Lipid Primary Bile Acid Metabolism 22842 LC/MS Neg 136 5165 407.28029 81-25-4 221493 C00695 cinnamate Xenobiotics Food Component/Plant 12115 LC/MS Neg 1259 2878 147.04515 140-10-3 444539 392447 C00423 cinnamoylglycine Xenobiotics Food Component/Plant 38637 LC/MS Neg 100002253 3127 204.06661 16534-24-0 709625 618829 citrate Energy TCA Cycle 1564 LC/MS Neg 1124 582 191.01973 77-92-9 311 305 C00158 cysteine s-sulfate Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 22176 LC/MS Neg 100000808 640.9 199.96928 1637-71-4 115015 102939 C05824 daidzein sulfate (2) Xenobiotics Food Component/Plant 48728 LC/MS Neg 100006363 3330 333.00756 deoxycholate Lipid Secondary Bile Acid Metabolism 1114 LC/MS Neg 302 5294 391.28538 83-44-3 222528 389318 C04483 dihomo-linoleate (20:2n6) Lipid Polyunsaturated Fatty Acid (n3 and n6) 17805 LC/MS Neg 1231 5730 307.26425 2091-39-6 6439848 4944228 C16525 dihomo-linolenate (20:3n3 or n6) Lipid Polyunsaturated Fatty Acid (n3 and n6) 35718 LC/MS Neg 100001739 5596 305.2486 17046-59-2 5280581 4471954 C03242 dihydroferulic acid Xenobiotics Food Component/Plant 40481 LC/MS Neg 100003432 1928 195.06628 1135-23-5 14340 13701 docosadienoate (22:2n6) Lipid Polyunsaturated Fatty Acid (n3 and n6) 32415 LC/MS Neg 100001182 6034 335.29555 7370-49-2 5282807 4445934 C16533 docosahexaenoate (DHA; 22:6n3) Lipid Polyunsaturated Fatty Acid (n3 and n6) 44675 LC/MS Neg 100000665 5525 327.23295 6217-54-5 445580 393183 C06429 docosapentaenoate (n3 DPA; 22:5n3) Lipid Polyunsaturated Fatty Acid (n3 and n6) 32504 LC/MS Neg 100001181 5571 329.2486 2234-74-4 6441454 C16513 docosapentaenoate (n6 DPA; 22:5n6) Lipid Polyunsaturated Fatty Acid (n3 and n6) 37478 LC/MS Neg 100001580 5624.5 329.2486 25182-74-5 6441454 4945614 C16513 dodecanedioate Lipid Fatty Acid, Dicarboxylate 32388 LC/MS Neg 100001102 2990 229.14453 693-23-2 12736 12213 C02678 dopamine sulfate (2) Amino Acid Phenylalanine and Tyrosine Metabolism 48407 LC/MS Neg 100006361 1556.2 232.02845 eicosanodioate Lipid Fatty Acid, Dicarboxylate 39831 LC/MS Neg 100002951 5200.9 341.26973 2424-92-2 75502 68030 eicosapentaenoate (EPA; 20:5n3) Lipid Polyunsaturated Fatty Acid (n3 and n6) 18467 LC/MS Neg 2050 5450 301.2173 10-2005-9;10417-94-4 446284 393682 C06428 eicosenoate (20:1) Lipid Long Chain Fatty Acid 33587 LC/MS Neg 100001335 5950 309.2799 5282768 4445895 equol Xenobiotics Food Component/Plant 36774 LC/MS Neg 100001725 4565 241.08701 531-95-3;94105-90-5 91469 339332 C14131 equol glucuronide Xenobiotics Food Component/Plant 41948 LC/MS Neg 100003895 3215 417.1191 equol sulfate Xenobiotics Food Component/Plant 40478 LC/MS Neg 100003429 3630 321.04383 23936050 erucate (22:1n9) Lipid Long Chain Fatty Acid 1552 LC/MS Neg 1087 6355.6 337.3112 112-86-7 5281116 7924 C08316 ferulate Xenobiotics Food Component/Plant 35630 LC/MS Neg 100001542 1755 193.05063 537-98-4 445858 393368 C01494 ferulic acid 4-sulfate Xenobiotics Food Component/Plant 47114 LC/MS Neg 100005389 1225 273.00744 86321-29-1 6305574 4878542 flavin adenine dinucleotide (FAD) Cofactors and Vitamins Riboflavin Metabolism 2134 LC/MS Neg 327 2425 784.14985 146-14-5;84366-81-4 643975 559059 C00016 genistein Xenobiotics Food Component/Plant 32448 LC/MS Neg 100001221 3754 269.04554 446-72-0 5280961 4444448 C06563 gentisate Amino Acid Phenylalanine and Tyrosine Metabolism 18280 LC/MS Neg 100000447 1459.8 153.01933 490-79-9 3469 3350 C00628 glycerol Lipid Glycerolipid Metabolism 15122 LC/MS Neg 1254 758 91.04007 56-81-5 753 733 C00116 glycocholate Lipid Primary Bile Acid Metabolism 18476 LC/MS Neg 342 5163 464.30176 475-31-0;863-57-0 10140 9734 C01921 guanosine Nucleotide Purine Metabolism, Guanine containing 1573 LC/MS Neg 1099 1662 282.08439 118-00-3 6802 6544 C00387 heptanoate (7:0) Lipid Medium Chain Fatty Acid 1644 LC/MS Neg 925 3670 129.0921 111-14-8 8094 7803 C17714 heptanoyl glycine Lipid Fatty Acid Metabolism(Acyl Glycine) 42629 LC/MS Neg 100004195 3720 186.11356 23783-23-5 10932172 9107408 hexadecanedioate Lipid Fatty Acid, Dicarboxylate 35678 LC/MS Neg 100001614 4615 285.20713 505-54-4 10459 10027 C19615 hexanoylglycine Lipid Fatty Acid Metabolism(Acyl Glycine) 35436 LC/MS Neg 100001527 2900 172.09791 24003-67-6 99463 89859 hippurate Xenobiotics Benzoate Metabolism 15753 LC/MS Neg 100000014 2106.9 178.05096 495-69-2 464 451 C01586 histidine Amino Acid Histidine Metabolism 59 LC/MS Neg 355 755.9 154.0622 5934-29-2 6274 752 C00135 homovanillate sulfate Amino Acid Phenylalanine and Tyrosine Metabolism 38349 LC/MS Neg 100002250 1047 261.00744 38339-06-9 29981063 21896746 hydroquinone sulfate Xenobiotics Drug 35322 LC/MS Neg 100001604 1395 188.98631 123-31-9 161220 141624 C00530 hyodeoxycholate Lipid Secondary Bile Acid Metabolism 27531 LC/MS Neg 100000777 5097 391.28538 83-49-8 5283820 4446908 C15517 hypoxanthine Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 3127 LC/MS Neg 171 1291.2 135.03123 68-94-0 790 768 C00262 indole-3-carboxylic acid Amino Acid Tryptophan Metabolism 38116 LC/MS Neg 100002185 1708.8 160.0404 771-50-6 69867 C19837 indoleacrylate Xenobiotics Food Component/Plant 22114 LC/MS Neg 100000800 2511 186.05605 1204-06-4 15030923 4524636 inosine Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 1123 LC/MS Neg 361 1602.1 267.07349 58-63-9 6021 21241953 C00294 isovalerate Amino Acid Leucine, Isoleucine and Valine Metabolism 44656 LC/MS Neg 100000708 1564 101.0608 503-74-2 10430 10001 C08262 isovalerylglycine Amino Acid Leucine, Isoleucine and Valine Metabolism 35107 LC/MS Neg 100001452 1950 158.08226 16284-60-9 546304 475516 kynurenate Amino Acid Tryptophan Metabolism 1417 LC/MS Neg 98 2224 188.03531 492-27-3 3845 3712 C01717 laurate (12:0) Lipid Medium Chain Fatty Acid 1645 LC/MS Neg 181 5300 199.17035 143-07-7 3893 3756 C02679 linoleate (18:2n6) Lipid Polyunsaturated Fatty Acid (n3 and n6) 1105 LC/MS Neg 180 5535 279.23295 60-33-3 5280450 4444105 C01595 linolenate [alpha or gamma; (18:3n3 or 6)] Lipid Polyunsaturated Fatty Acid (n3 and n6) 34035 LC/MS Neg 100001337 5450 277.2173 5280934 4444437 C06426 margarate (17:0) Lipid Long Chain Fatty Acid 1121 LC/MS Neg 891 5731 269.2486 506-12-7 10465 10033 mead acid (20:3n9) Lipid Polyunsaturated Fatty Acid (n3 and n6) 35174 LC/MS Neg 100001472 5650 305.2486 20590-32-3 5312531 4471956 methyl-4-hydroxybenzoate sulfate Xenobiotics Benzoate Metabolism 48429 LC/MS Neg 100006116 2873 230.99688 myristate (14:0) Lipid Long Chain Fatty Acid 1365 LC/MS Neg 519 5440 227.20165 544-63-8 11005 10539 C06424 myristoleate (14:1n5) Lipid Long Chain Fatty Acid 32418 LC/MS Neg 100001198 5346.9 225.186 544-64-9 5281119 4444564 C08322 N-acetylcitrulline Amino Acid Urea cycle; Arginine and Proline Metabolism 48434 LC/MS Neg 100001577 940 216.09898 33965-42-3 656979 571213 C15532 N-acetylisoleucine Amino Acid Leucine, Isoleucine and Valine Metabolism 33967 LC/MS Neg 100001276 2325 172.09791 3077-46-1 2802421 2081100 N-acetylleucine Amino Acid Leucine, Isoleucine and Valine Metabolism 1587 LC/MS Neg 1082 2400 172.09791 1188-21-2 70912 64075 C02710 N-acetylmethionine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 1589 LC/MS Neg 1083 1787 190.05434 65-82-7 448580 395338 C02712 N-acetylphenylalanine Amino Acid Phenylalanine and Tyrosine Metabolism 33950 LC/MS Neg 100001256 2597 206.08226 2018-61-3 74839 67404 C03519 N-acetyltaurine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 48187 LC/MS Neg 100005466 800 166.01795 159864 140553 N-acetylthreonine Amino Acid Glycine, Serine and Threonine Metabolism 33939 LC/MS Neg 100001274 821.6 160.06153 17093-74-2 152204 3841173 C01118 N-acetyltryptophan Amino Acid Tryptophan Metabolism 33959 LC/MS Neg 100001254 2630 245.09316 1218-34-4 700653 610602 C03137 N-acetyltyrosine Amino Acid Phenylalanine and Tyrosine Metabolism 32390 LC/MS Neg 100001104 1680 222.07718 537-55-3 68310 61606 N-acetylvaline Amino Acid Leucine, Isoleucine and Valine Metabolism 1591 LC/MS Neg 1084 1704 158.08226 96-81-1 66789 60154 N-formylmethionine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 2829 LC/MS Neg 194 1543.8 176.03869 4289-98-9 439750 388809 C03145 N-formylphenylalanine Amino Acid Phenylalanine and Tyrosine Metabolism 48433 LC/MS Neg 100006056 2336 192.06661 13200-85-6 759256 663938 N-octanoylglycine Lipid Fatty Acid Metabolism(Acyl Glycine) 43502 LC/MS Neg 100003940 4335.4 200.12921 14246-53-8 84290 76040 N-oleoyltaurine Lipid Endocannabinoid 39732 LC/MS Neg 100003119 5610 388.2527 52514-04-2 6437033 4941625 N-palmitoyltaurine Lipid Endocannabinoid 39835 LC/MS Neg 100003239 5560 362.23705 83982-06-3 14435932 N-stearoyltaurine Lipid Endocannabinoid 39730 LC/MS Neg 100003240 5782 390.26835 63155-80-6 168274 147194 N2,N5-diacetylornithine Amino Acid Urea cycle; Arginine and Proline Metabolism 43591 LC/MS Neg 100004575 1367 215.10373 39825-23-5 10398396 8573834 N2,N6-diacetyllysine Amino Acid Lysine Metabolism 48455 LC/MS Neg 100006124 1604 229.11938 499-86-5 91827 82921 nonadecanoate (19:0) Lipid Long Chain Fatty Acid 1356 LC/MS Neg 892 6068 297.2799 646-30-0 12591 12071 C16535 o-cresol sulfate Amino Acid Phenylalanine and Tyrosine Metabolism 36845 LC/MS Neg 100001806 2796 187.00705 11615528 9790277 O-methylcatechol sulfate Xenobiotics Benzoate Metabolism 46111 LC/MS Neg 100004208 2344 203.00196 22473 21078 O-sulfo-L-tyrosine Xenobiotics Chemical 45413 LC/MS Neg 100005384 990 260.02343 514186 448617 octadecanedioate Lipid Fatty Acid, Dicarboxylate 36754 LC/MS Neg 100001615 5042.9 313.23843 871-70-5 70095 63283 oleic ethanolamide Lipid Endocannabinoid 38102 LC/MS Neg 1137 6900 324.2908 11-58-0;111-58-0 5283454 4446574 oxalate (ethanedioate) Cofactors and Vitamins Ascorbate and Aldarate Metabolism 20694 LC/MS Neg 100000841 603 88.98803 144-62-7 971 946 C00209 p-cresol sulfate Amino Acid Phenylalanine and Tyrosine Metabolism 36103 LC/MS Neg 100001315 2890 187.00705 3233-57-7 4615423 3806480 C01468 p-cresol-glucuronide* Amino Acid Phenylalanine and Tyrosine Metabolism 48841 LC/MS Neg 100006191 2420 283.08232 17680-99-8 154035 135751 palmitate (16:0) Lipid Long Chain Fatty Acid 1336 LC/MS Neg 424 5618 255.23295 57-10-3 985 960 C00249 palmitoleate (16:1n7) Lipid Long Chain Fatty Acid 33447 LC/MS Neg 452 5475 253.2173 373-49-9 445638 393216 C08362 palmitoyl ethanolamide Lipid Endocannabinoid 38165 LC/MS Neg 1489 6760 298.27515 544-31-0 4671 4509 C16512 pantothenate Cofactors and Vitamins Pantothenate and CoA Metabolism 1508 LC/MS Neg 1024 1498.7 218.10339 137-08-6 6613 6361 C00864 pelargonate (9:0) Lipid Medium Chain Fatty Acid 12035 LC/MS Neg 437 4798 157.1234 112-05-0 8158 4574394 C01601 pentadecanoate (15:0) Lipid Long Chain Fatty Acid 1361 LC/MS Neg 980 5521 241.2173 1002-84-2;10002-84-2 13849 13249 C16537 phenol sulfate Amino Acid Phenylalanine and Tyrosine Metabolism 32553 LC/MS Neg 100001510 2156 172.9914 937-34-8 74426 67018 C02180 phenylacetate Amino Acid Phenylalanine and Tyrosine Metabolism 15958 LC/MS Neg 100000011 2110.8 135.04515 103-82-2 999 10181341 C07086 phenyllactate (PLA) Amino Acid Phenylalanine and Tyrosine Metabolism 22130 LC/MS Neg 100000774 2208 165.05571 828-01-3 3848 3715 C05607 phenylpyruvate Amino Acid Phenylalanine and Tyrosine Metabolism 566 LC/MS Neg 241 2517.6 163.04007 156-06-9 997 972 C00166 phosphate Energy Oxidative Phosphorylation 42109 LC/MS Neg 461 608 96.96962 7664-38-2 1061 1032 C00009 phosphoenolpyruvate (PEP) Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 597 LC/MS Neg 463 587.3 166.9751 10526-80-4 1005 980 C00074 phosphoethanolamine Lipid Phospholipid Metabolism 1600 LC/MS Neg 1026 638 140.01182 1071-23-4 1015 990 C00346 propionylglycine Lipid Fatty Acid Metabolism (also BCAA Metabolism) 31932 LC/MS Neg 100001150 960 130.05096 21709-90-0 98681 89122 pseudouridine Nucleotide Pyrimidine Metabolism, Uracil containing 33442 LC/MS Neg 821 1100 243.06226 1445-07-4 15047 21403010 C02067 pyridoxate Cofactors and Vitamins Vitamin B6 Metabolism 31555 LC/MS Neg 100001121 2185 182.04588 82-82-6 6723 6467 C00847 pyrraline Xenobiotics Food Component/Plant 48428 LC/MS Neg 100001767 2304 253.11938 74509-14-1 19980286 pyruvate Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 42582 LC/MS Neg 823 732.4 87.00877 127-17-3 1060 96901 C00022 raffinose Carbohydrate Disaccharides and Oligosaccharides 586 LC/MS Neg 879 978.3 503.16176 17629-30-0 10542 388379 C00492 S-(3-hydroxypropyl)mercapturic acid (HPMA) Xenobiotics Chemical 44552 LC/MS Neg 100004568 1576 220.0649 23127-40-4 3371179 2616726 S-adenosylhomocysteine (SAH) Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 42382 LC/MS Neg 197 1832.4 383.11431 979-92-0 439155 16788012 C00021 salicylate Xenobiotics Drug 1515 LC/MS Neg 501 2195 137.02442 69-72-7 338 331 C00805 sebacate (decanedioate) Lipid Fatty Acid, Dicarboxylate 32398 LC/MS Neg 100001211 1788 201.11323 111-20-6 5192 5004 C08277 stachyose Carbohydrate Disaccharides and Oligosaccharides 15960 LC/MS Neg 934 920 665.21459 10094-58-3 439531 18500725 C01613 stearate (18:0) Lipid Long Chain Fatty Acid 1358 LC/MS Neg 439 5872 283.26425 57-11-4 5281 5091 C01530 stearidonate (18:4n3) Lipid Polyunsaturated Fatty Acid (n3 and n6) 33969 LC/MS Neg 100001229 5395 275.20165 111174-40-4 5312508 4471933 C16300 suberate (octanedioate) Lipid Fatty Acid, Dicarboxylate 15730 LC/MS Neg 100000016 804.3 173.08193 505-48-6 10457 10025 C08278 succinate Energy TCA Cycle 1437 LC/MS Neg 252 603 117.01933 110-15-6 1110 1078 C00042 sulfate* Xenobiotics Chemical 46960 LC/MS Neg 100002528 616 96.9601 14808-79-8 1118 1086 C00059 tartronate (hydroxymalonate) Xenobiotics Bacterial/Fungal 20693 LC/MS Neg 100000840 610 118.99859 80-69-3 45 44 C02287 tauro-beta-muricholate Lipid Primary Bile Acid Metabolism 33983 LC/MS Neg 100001250 4774 514.28439 25696-60-0 168408 147312 taurochenodeoxycholate Lipid Primary Bile Acid Metabolism 18494 LC/MS Neg 1629 5250 498.28948 6009-98-9 387316 343282 C05465 taurocholate Lipid Primary Bile Acid Metabolism 18497 LC/MS Neg 1648 5150 514.28439 145-42-6 6675 C05122 taurodeoxycholate Lipid Secondary Bile Acid Metabolism 12261 LC/MS Neg 1668 5257.4 498.28948 207737-97-1 2733768 2015539 C05463 taurohyodeoxycholic acid Lipid Secondary Bile Acid Metabolism 43588 LC/MS Neg 100003869 5073 498.28948 38411-85-7 119046 106373 tauroursodeoxycholate Lipid Secondary Bile Acid Metabolism 39378 LC/MS Neg 100002912 5025 498.28948 14605-22-2 9848818 24539842 tetradecanedioate Lipid Fatty Acid, Dicarboxylate 35669 LC/MS Neg 100001613 4000 257.17583 821-38-5 13185 12630 thromboxane B2 Lipid Eicosanoid 17807 LC/MS Neg 1308 4526 369.22826 54397-85-2 5283137 4446261 C05963 thymine Nucleotide Pyrimidine Metabolism, Thymine containing 604 LC/MS Neg 882 1654 125.03565 65-71-4 1135 1103 C00178 thyroxine Amino Acid Phenylalanine and Tyrosine Metabolism 2761 LC/MS Neg 1094 4808 775.67944 51-48-9 5819 5614 C01829 undecanedioate Lipid Fatty Acid, Dicarboxylate 42395 LC/MS Neg 100001617 2440 215.12888 1852-04-6 15816 15037 undecanoate (11:0) Lipid Medium Chain Fatty Acid 12067 LC/MS Neg 889 5219.2 185.1547 334-48-5 8180 7888 C17715 urate Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 1604 LC/MS Neg 1134 757.1 167.02106 69-93-2;120K5305 1175 C00366 uridine Nucleotide Pyrimidine Metabolism, Uracil containing 606 LC/MS Neg 535 1457.6 243.06226 58-96-8 6029 5807 C00299 ursodeoxycholate Lipid Secondary Bile Acid Metabolism 1605 LC/MS Neg 1135 5055 391.28538 128-13-2 31401 29131 C07880 valerate Lipid Short Chain Fatty Acid 33443 LC/MS Neg 1136 1718 101.0608 109-52-4 7991 7701 C00803 verbascose Carbohydrate Disaccharides and Oligosaccharides 37132 LC/MS Neg 100001864 935 827.2674 546-62-3 441434 390167 C08252 xanthine Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 3147 LC/MS Neg 1004 908.9 151.02615 69-89-6 1188 1151 C00385 METABOLITES_END #END