#METABOLOMICS WORKBENCH jgaitan_20210415_084702_mwtab.txt DATATRACK_ID:2577 STUDY_ID:ST001749 ANALYSIS_ID:AN002850 PROJECT_ID:PR001121 VERSION 1 CREATED_ON April 26, 2021, 1:29 pm #PROJECT PR:PROJECT_SUMMARY Increasing evidence indicates that physical activity and exercise training may PR:PROJECT_SUMMARY delay or prevent the onset of Alzheimer’s disease (AD). However, systemic PR:PROJECT_SUMMARY biomarkers that can measure exercise effects on brain function and that link to PR:PROJECT_SUMMARY relevant metabolic responses are lacking. This study utilized blood samples of PR:PROJECT_SUMMARY 23 asymptomatic late middle-aged adults with familial and genetic risk for AD PR:PROJECT_SUMMARY who underwent 26 weeks of supervised treadmill training. Metabolomic profiles PR:PROJECT_SUMMARY were evaluated using MS. PR:INSTITUTE University of Wisconsin - Madison PR:DEPARTMENT Medicine PR:LABORATORY Wisconsin Alzheimer's Disease Research Center PR:FIRST_NAME Julian M PR:ADDRESS 600 Highland Ave. J5/1M CSC MC2420, Madison, WI 53792 PR:EMAIL jgaitan@medicine.wisc.edu PR:PHONE 608-263-2245 PR:PROJECT_TITLE REACH Metabolomics Study PR:LAST_NAME Gaitán #STUDY ST:STUDY_TITLE REACH Metabolomics Study ST:STUDY_SUMMARY Increasing evidence indicates that physical activity and exercise training may ST:STUDY_SUMMARY delay or prevent the onset of Alzheimer’s disease (AD). However, systemic ST:STUDY_SUMMARY biomarkers that can measure exercise effects on brain function and that link to ST:STUDY_SUMMARY relevant metabolic responses are lacking. This study utilized blood samples of ST:STUDY_SUMMARY 23 asymptomatic late middle-aged adults with familial and genetic risk for AD ST:STUDY_SUMMARY who underwent 26 weeks of supervised treadmill training. Metabolomic profiles ST:STUDY_SUMMARY were evaluated using MS. ST:INSTITUTE University of Wisconsin - Madison ST:DEPARTMENT Medicine ST:LABORATORY Wisconsin Alzheimer's Disease Research Center ST:LAST_NAME Gaitán ST:FIRST_NAME Julian ST:ADDRESS 600 Highland Ave. J5/1M CSC MC2420, Madison, WI 53792 ST:EMAIL jgaitan@medicine.wisc.edu ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 23 ST:NUM_MALES 12 ST:NUM_FEMALES 11 ST:PHONE 608-263-2245 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE 55 - 73 SU:GENDER Male and female #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - UWIM-11164 Treatment:Enhanced Physical Activity | Timepoint:Pre SUBJECT_SAMPLE_FACTORS - UWIM-11165 Treatment:Usual Physical Activity | Timepoint:Pre SUBJECT_SAMPLE_FACTORS - UWIM-11166 Treatment:Usual Physical Activity | Timepoint:Pre SUBJECT_SAMPLE_FACTORS - UWIM-11167 Treatment:Enhanced Physical Activity | Timepoint:Pre SUBJECT_SAMPLE_FACTORS - UWIM-11168 Treatment:Usual Physical Activity | Timepoint:Pre SUBJECT_SAMPLE_FACTORS - UWIM-11169 Treatment:Usual Physical Activity | Timepoint:Pre SUBJECT_SAMPLE_FACTORS - UWIM-11170 Treatment:Enhanced Physical Activity | Timepoint:Pre SUBJECT_SAMPLE_FACTORS - UWIM-11171 Treatment:Enhanced Physical Activity | Timepoint:Pre SUBJECT_SAMPLE_FACTORS - UWIM-11172 Treatment:Enhanced Physical Activity | Timepoint:Pre SUBJECT_SAMPLE_FACTORS - UWIM-11173 Treatment:Enhanced Physical Activity | Timepoint:Pre SUBJECT_SAMPLE_FACTORS - UWIM-11174 Treatment:Usual Physical Activity | Timepoint:Pre SUBJECT_SAMPLE_FACTORS - UWIM-11175 Treatment:Usual Physical Activity | Timepoint:Pre SUBJECT_SAMPLE_FACTORS - UWIM-11176 Treatment:Usual Physical Activity | Timepoint:Pre SUBJECT_SAMPLE_FACTORS - UWIM-11177 Treatment:Enhanced Physical Activity | Timepoint:Pre SUBJECT_SAMPLE_FACTORS - UWIM-11178 Treatment:Enhanced Physical Activity | Timepoint:Pre SUBJECT_SAMPLE_FACTORS - UWIM-11179 Treatment:Enhanced Physical Activity | Timepoint:Pre SUBJECT_SAMPLE_FACTORS - UWIM-11180 Treatment:Usual Physical Activity | Timepoint:Pre SUBJECT_SAMPLE_FACTORS - UWIM-11181 Treatment:Enhanced Physical Activity | Timepoint:Pre SUBJECT_SAMPLE_FACTORS - UWIM-11182 Treatment:Usual Physical Activity | Timepoint:Pre SUBJECT_SAMPLE_FACTORS - UWIM-11183 Treatment:Enhanced Physical Activity | Timepoint:Pre SUBJECT_SAMPLE_FACTORS - UWIM-11184 Treatment:Usual Physical Activity | Timepoint:Pre SUBJECT_SAMPLE_FACTORS - UWIM-11185 Treatment:Usual Physical Activity | Timepoint:Pre SUBJECT_SAMPLE_FACTORS - UWIM-11186 Treatment:Usual Physical Activity | Timepoint:Pre SUBJECT_SAMPLE_FACTORS - UWIM-11187 Treatment:Enhanced Physical Activity | Timepoint:Post SUBJECT_SAMPLE_FACTORS - UWIM-11188 Treatment:Usual Physical Activity | Timepoint:Post SUBJECT_SAMPLE_FACTORS - UWIM-11189 Treatment:Usual Physical Activity | Timepoint:Post SUBJECT_SAMPLE_FACTORS - UWIM-11190 Treatment:Enhanced Physical Activity | Timepoint:Post SUBJECT_SAMPLE_FACTORS - UWIM-11191 Treatment:Usual Physical Activity | Timepoint:Post SUBJECT_SAMPLE_FACTORS - UWIM-11192 Treatment:Usual Physical Activity | Timepoint:Post SUBJECT_SAMPLE_FACTORS - UWIM-11193 Treatment:Enhanced Physical Activity | Timepoint:Post SUBJECT_SAMPLE_FACTORS - UWIM-11194 Treatment:Enhanced Physical Activity | Timepoint:Post SUBJECT_SAMPLE_FACTORS - UWIM-11195 Treatment:Enhanced Physical Activity | Timepoint:Post SUBJECT_SAMPLE_FACTORS - UWIM-11196 Treatment:Enhanced Physical Activity | Timepoint:Post SUBJECT_SAMPLE_FACTORS - UWIM-11197 Treatment:Usual Physical Activity | Timepoint:Post SUBJECT_SAMPLE_FACTORS - UWIM-11198 Treatment:Usual Physical Activity | Timepoint:Post SUBJECT_SAMPLE_FACTORS - UWIM-11199 Treatment:Usual Physical Activity | Timepoint:Post SUBJECT_SAMPLE_FACTORS - UWIM-11200 Treatment:Enhanced Physical Activity | Timepoint:Post SUBJECT_SAMPLE_FACTORS - UWIM-11201 Treatment:Enhanced Physical Activity | Timepoint:Post SUBJECT_SAMPLE_FACTORS - UWIM-11202 Treatment:Enhanced Physical Activity | Timepoint:Post SUBJECT_SAMPLE_FACTORS - UWIM-11203 Treatment:Usual Physical Activity | Timepoint:Post SUBJECT_SAMPLE_FACTORS - UWIM-11204 Treatment:Enhanced Physical Activity | Timepoint:Post SUBJECT_SAMPLE_FACTORS - UWIM-11205 Treatment:Usual Physical Activity | Timepoint:Post SUBJECT_SAMPLE_FACTORS - UWIM-11206 Treatment:Enhanced Physical Activity | Timepoint:Post SUBJECT_SAMPLE_FACTORS - UWIM-11207 Treatment:Usual Physical Activity | Timepoint:Post SUBJECT_SAMPLE_FACTORS - UWIM-11208 Treatment:Usual Physical Activity | Timepoint:Post SUBJECT_SAMPLE_FACTORS - UWIM-11209 Treatment:Usual Physical Activity | Timepoint:Post #COLLECTION CO:COLLECTION_SUMMARY Fasting blood samples were collected into a 10mL EDTA vacutainer which was CO:COLLECTION_SUMMARY gently inverted 10–12 times. Within one hour of collection, EDTA tubes were CO:COLLECTION_SUMMARY centrifuged at 3000rpm for 15 minutes at room temperature. Cell-free plasma was CO:COLLECTION_SUMMARY aliquoted into cryovials and stored at –80° C and was not thawed until assays CO:COLLECTION_SUMMARY were run. CO:SAMPLE_TYPE Blood (plasma) CO:COLLECTION_METHOD Fasting venipuncture CO:STORAGE_CONDITIONS -80℃ CO:COLLECTION_VIALS EDTA Vacutainer CO:STORAGE_VIALS Cryovial #TREATMENT TR:TREATMENT_SUMMARY Participants were randomized after baseline assessment to either Usual Physical TR:TREATMENT_SUMMARY Activity (UPA) or Enhanced Physical Activity (EPA) using 1:1 block randomization TR:TREATMENT_SUMMARY accounting for age and sex. UPA group was given educational material about TR:TREATMENT_SUMMARY maintaining a healthy and active lifestyle. The EPA group engaged in a TR:TREATMENT_SUMMARY supervised, progressive, moderate-to-vigorous intensity aerobic exercise TR:TREATMENT_SUMMARY training program three times per week for 50 minutes per session from week seven TR:TREATMENT_SUMMARY through 26. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Samples were prepared using the MicroLab STAR system from Hamilton Company. SP:SAMPLEPREP_SUMMARY Recovery standards were added prior to the first step in the extraction process. SP:SAMPLEPREP_SUMMARY To remove protein, dissociate small molecules bound to protein or trapped in the SP:SAMPLEPREP_SUMMARY precipitated protein matrix, and to recover chemically diverse metabolites, SP:SAMPLEPREP_SUMMARY proteins were precipitated with methanol under vigorous shaking for 2 min (Glen SP:SAMPLEPREP_SUMMARY Mills GenoGrinder 2000) followed by centrifugation. The resulting extract was SP:SAMPLEPREP_SUMMARY divided into five fractions: two for analysis by two separate reverse phase SP:SAMPLEPREP_SUMMARY (RP)/UPLC-MS/MS methods with positive ion mode electrospray ionization (ESI), SP:SAMPLEPREP_SUMMARY one for analysis by RP/UPLC-MS/MS with negative ion mode ESI, one for analysis SP:SAMPLEPREP_SUMMARY by HILIC/UPLC-MS/MS with negative ion mode ESI, and one sample was reserved for SP:SAMPLEPREP_SUMMARY backup. Samples were placed briefly on a TurboVap (Zymark) to remove the organic SP:SAMPLEPREP_SUMMARY solvent. The sample extracts were stored overnight under nitrogen before SP:SAMPLEPREP_SUMMARY preparation for analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Negative ion mode electrospray ionization CH:CHROMATOGRAPHY_TYPE Reversed phase 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 Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Proprietary analytical software for integration and peak picking #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Raw area counts MS_METABOLITE_DATA_START Samples UWIM-11164 UWIM-11165 UWIM-11166 UWIM-11167 UWIM-11168 UWIM-11169 UWIM-11170 UWIM-11171 UWIM-11172 UWIM-11173 UWIM-11174 UWIM-11175 UWIM-11176 UWIM-11177 UWIM-11178 UWIM-11179 UWIM-11180 UWIM-11181 UWIM-11182 UWIM-11183 UWIM-11184 UWIM-11185 UWIM-11186 UWIM-11187 UWIM-11188 UWIM-11189 UWIM-11190 UWIM-11191 UWIM-11192 UWIM-11193 UWIM-11194 UWIM-11195 UWIM-11196 UWIM-11197 UWIM-11198 UWIM-11199 UWIM-11200 UWIM-11201 UWIM-11202 UWIM-11203 UWIM-11204 UWIM-11205 UWIM-11206 UWIM-11207 UWIM-11208 UWIM-11209 Factors Treatment:Enhanced Physical Activity | Timepoint:Pre Treatment:Usual Physical Activity | Timepoint:Pre Treatment:Usual Physical Activity | Timepoint:Pre Treatment:Enhanced Physical Activity | Timepoint:Pre Treatment:Usual Physical Activity | Timepoint:Pre Treatment:Usual Physical Activity | Timepoint:Pre Treatment:Enhanced Physical Activity | Timepoint:Pre Treatment:Enhanced Physical Activity | Timepoint:Pre Treatment:Enhanced Physical Activity | Timepoint:Pre Treatment:Enhanced Physical Activity | Timepoint:Pre Treatment:Usual Physical Activity | Timepoint:Pre Treatment:Usual Physical Activity | Timepoint:Pre Treatment:Usual Physical Activity | Timepoint:Pre Treatment:Enhanced Physical Activity | Timepoint:Pre Treatment:Enhanced Physical Activity | Timepoint:Pre Treatment:Enhanced Physical Activity | Timepoint:Pre Treatment:Usual Physical Activity | Timepoint:Pre Treatment:Enhanced Physical Activity | Timepoint:Pre Treatment:Usual Physical Activity | Timepoint:Pre Treatment:Enhanced Physical Activity | Timepoint:Pre Treatment:Usual Physical Activity | Timepoint:Pre Treatment:Usual Physical Activity | Timepoint:Pre Treatment:Usual Physical Activity | Timepoint:Pre Treatment:Enhanced Physical Activity | Timepoint:Post Treatment:Usual Physical Activity | Timepoint:Post Treatment:Usual Physical Activity | Timepoint:Post Treatment:Enhanced Physical Activity | Timepoint:Post Treatment:Usual Physical Activity | Timepoint:Post Treatment:Usual Physical Activity | Timepoint:Post Treatment:Enhanced Physical Activity | Timepoint:Post Treatment:Enhanced Physical Activity | Timepoint:Post Treatment:Enhanced Physical Activity | Timepoint:Post Treatment:Enhanced Physical Activity | Timepoint:Post Treatment:Usual Physical Activity | Timepoint:Post Treatment:Usual Physical Activity | Timepoint:Post Treatment:Usual Physical Activity | Timepoint:Post Treatment:Enhanced Physical Activity | Timepoint:Post Treatment:Enhanced Physical Activity | Timepoint:Post Treatment:Enhanced Physical Activity | Timepoint:Post Treatment:Usual Physical Activity | Timepoint:Post Treatment:Enhanced Physical Activity | Timepoint:Post Treatment:Usual Physical Activity | Timepoint:Post Treatment:Enhanced Physical Activity | Timepoint:Post Treatment:Usual Physical Activity | Timepoint:Post Treatment:Usual Physical Activity | Timepoint:Post Treatment:Usual Physical Activity | Timepoint:Post (12 or 13)-methylmyristate (a15:0 or i15:0) 26651196 20660780 24329296 14950873 13466579 4090202 25538496 13882053 27896470 10178190 8659135 7553590 5458700 8484332 8019151 16402382 8665436 6237656 23208892 19621620 11746554 6167773 6031990 10155440 14486872 7994879 12857879 19623558 6869627 22011004 11658198 34717068 6437086 12627734 25550314 5981605 11454807 4856604 15782579 17907192 17202274 11489838 27319900 16270966 6069857 14831993 (14 or 15)-methylpalmitate (a17:0 or i17:0) 36826492 35651384 30570036 21158266 29597932 9059542 31342304 40820008 51946752 19389070 15543783 17125486 13416382 13211460 11983086 31449874 20494636 16176766 38297880 38952320 29369742 12418265 21750464 19288232 39147500 17427416 25618540 40301996 11616607 37541700 24713852 45435904 17894876 23525328 28079852 8123203 32704986 9155173 34992280 34475408 40251232 30563744 61996780 18121860 12134353 28492386 (16 or 17)-methylstearate (a19:0 or i19:0) 1299716 1773483 1337002 1501234 1080282 570053 2276446 1620610 2322299 964072 1087912 1099307 858885 913936 881843 1335421 1119002 1385224 1936710 1650077 2058257 1134619 1952294 969238 1864404 987759 1450768 2077116 837342 2505303 1074354 2694223 1445140 1176302 1672584 732018 1638830 562012 1409058 1471591 2149319 1461230 2382594 811648 1564003 1298184 1-(1-enyl-palmitoyl)-GPE (P-16:0)* 2102620 1231510 2483183 4329769 2559574 1740671 2142285 1674756 3082445 2308555 1804369 4284528 4668939 3777015 2031460 836787 2435348 3320180 1550196 1968045 2231024 2138604 1716706 1138193 3025560 1701444 1944993 3251394 1155420 3113817 1367135 2251910 3657615 1446538 3432847 1976429 2521058 2423959 2029947 2815454 2580397 1472824 3960216 1865402 2812271 2154111 1,2,3-benzenetriol sulfate (2) 786079 608021 257916 151698 919499 283091 685622 13019922 601663 1795809 928224 61420 146901 2002458 470588 107754 66989 434402 51588496 763126 181857 4320093 423167 743622 186011 251416 547340 82198 118090 60821 2531414 4540879 96351 59978 287762 2635790 67170 455680 516376 403407 586313 163379 44701 1,3,7-trimethylurate 39099 78062 162547 193129 72532 53374 41383 239204 79144 277236 532247 217457 158851 40316 91183 149040 91398 560106 208279 86691 590166 531062 203129 264796 203276 326166 150392 67656 58457 344687 324424 1,3-dimethylurate 54033 221092 463968 596452 482596 16835 24362 417710 541648 414915 465485 336365 404406 985464 755279 991662 53676 463819 89445 98393 261061 167633 938024 176470 1259752 48705 535275 635563 1219780 1911739 674904 688891 680511 645572 597340 362018 200932 716075 27613 423006 1,5-anhydroglucitol (1,5-AG) 69680032 41452160 58519984 56864992 101348416 66200768 71253408 96748176 88773072 32432218 47146816 92292152 75716744 78880648 39983260 30420304 58928820 40350012 85116816 92684168 86828904 109638064 99748528 46661752 47467140 35831240 84143112 76202840 48206068 47551120 57095652 105737688 36290572 50324672 50315032 43837972 78892584 43430960 25993304 61405492 61457440 38222600 104022768 71778984 50683152 53097832 1,7-dimethylurate 210713 685978 1043497 1691107 2231989 97858 123463 2094377 79470 1540189 1338631 1237663 2782037 1195168 4364210 3328168 3235724 603715 1694540 580411 1143607 1784000 470244 2533306 202091 5373658 145696 298459 3117757 36328 1764975 5894277 6430937 3062638 1899091 4011319 2656461 2414000 2024075 1398840 3560720 176878 3421291 10-heptadecenoate (17:1n7) 53912544 75853744 27299456 28959598 31824744 10759094 30603432 94452128 63930788 23002382 18870120 20065344 12420014 18685936 15947781 42307000 28331918 23409084 31375526 45948736 29930922 14421972 19549760 28888094 70259584 20536188 28525060 60079176 14655457 39980544 68363280 56649696 23154548 27423106 36904012 15620234 26607934 10494570 45358244 38556400 34488408 30641614 96707816 19468192 21044232 30873248 10-nonadecenoate (19:1n9) 19166164 18365504 10963478 10446630 11520846 5711337 16360274 20007712 28596120 8248687 8449122 7420439 7115561 8825091 8331346 15790971 11521202 9903649 13207203 16045131 12535420 7223809 8511371 10525109 21170118 4662361 9395263 18912776 7453914 17165996 18121308 28435396 10392023 10357383 14492131 5088017 7439146 2150630 18264816 6672080 16155739 16022440 29382876 9435913 10497529 14122821 10-undecenoate (11:1n1) 5147511 7459982 4006693 2647728 6177193 7142063 7189911 3523600 7463986 2304019 4095094 4919993 5009344 5285198 3265269 6744334 7026808 3699820 2401109 4928171 10361930 1871881 2285535 3466907 11241543 3215379 2306211 6622102 3758307 1960844 4902400 9071065 3915987 3726450 4215788 2795984 4050601 2706569 6841952 3198614 4331843 4598815 3512119 4573953 2047205 5428979 12,13-DiHOME 236660 94449 101094 118388 139367 42055 126313 103890 102153 126787 169439 98208 138441 183215 109490 174220 139778 82281 161168 102880 151543 145797 160071 179448 93746 83782 95011 84512 63401 35660 28838 170002 13-HODE + 9-HODE 1080919 1604666 284716 539527 390001 1124927 1145417 981455 948693 679302 811738 995849 968183 863252 1365046 2058745 930989 949505 1722747 649257 954810 2001282 1241581 1056416 710778 874144 995521 1528335 1130447 1076720 1047833 1456679 456417 267109 343857 1214541 655956 715531 740108 882113 456708 1617016 527400 16a-hydroxy DHEA 3-sulfate 2588068 3256833 709483 1030744 2373078 1111386 1016177 11212585 901466 885231 8178908 1908420 1841357 3268501 2859111 9966098 790583 290344 1354496 1022648 7965941 1799516 3140377 2512310 3912795 917148 639673 3706922 1489411 1088854 5356446 601462 1092534 8597750 2987147 1942224 2532794 2242913 14467945 667619 388188 1336821 1235269 11220284 2761647 2826479 16-hydroxypalmitate 980040 1392986 860529 741668 823667 557903 876375 1109780 865604 825005 734288 941593 789857 519803 340129 1435874 1523803 417186 762051 1235466 1609282 1156351 827989 573054 1802888 786334 641073 1065609 422523 783394 1235760 818340 568816 688354 684232 505551 1017994 797268 507175 811670 853547 955944 576501 1070699 17alpha-hydroxypregnenolone 3-sulfate 57113 81486 73763 21218 108784 15828 42296 43465 34802 107576 55554 76822 32431 46677 116419 39190 76499 40997 93694 102512 41892 52411 46145 47227 27587 1-arachidonoyl-GPI (20:4)* 6162115 4811527 4390013 8972089 7147242 6122517 7013341 5779954 6731153 6266143 7130760 6423935 6191419 5892749 3293757 4212974 7476815 4867116 7157439 7191223 6990367 7116976 4802659 5182230 6527025 4011996 6658822 7824016 3190270 7771344 6774990 8198167 6973112 7076868 8338004 5934330 10877851 6209818 5699956 17057380 8375040 6716304 11725051 6061104 6715514 8002461 1-arachidonylglycerol (20:4) 299254 131772 438430 439701 141402 265053 802848 387001 723226 207618 168756 492256 362046 543304 451104 285166 458085 272767 424189 279645 703536 385983 208742 1351768 240905 177766 245476 1-carboxyethylisoleucine 20037 28928 17729 42200 10054 19124 56546 27079 40132 48909 177070 66080 12775 138137 38442 15629 35190 43820 24065 20837 62648 64610 32863 26876 86384 28530 34930 72887 1-carboxyethylleucine 22855 21606 18987 53144 31922 68775 44062 50880 62643 195683 67698 30642 120346 44807 17818 56226 33161 46482 40879 30897 76071 52266 31600 40314 134616 24857 39092 32425 40466 1-carboxyethylphenylalanine 84124 83051 107713 58113 93001 62556 85863 178140 47672 58379 60193 101978 182013 105670 92486 260020 77809 159095 534520 113782 282083 98425 365341 121749 81464 115080 53845 237053 118122 149812 156876 123508 71610 95203 154399 201506 111471 171298 171837 100268 108600 352327 162380 199953 118240 232541 1-carboxyethylvaline 109055 96754 114353 60776 118381 40504 119682 150323 53380 58504 108428 94134 193933 70823 126246 123479 63848 164951 486272 128633 236953 68650 311820 143820 64113 137875 60898 138168 120667 100286 50739 86470 122776 272901 93411 176412 105116 137817 88334 283932 122941 90546 109925 171635 1-dihomo-linolenylglycerol (20:3) 162335 57935 158802 406727 118839 639645 136553 241661 51760 88572 280113 226529 442545 97331 556552 183516 357588 287998 239649 132954 216795 263044 55972 154474 459229 96802 49985 243623 188660 119314 1H-indole-7-acetic acid 323870 184986 317512 280612 451314 412718 157504 262773 57181 380522 208416 197376 301743 182994 317779 447452 302290 194862 192107 281186 166878 337781 185231 406529 249436 177090 315864 202921 675272 221697 191576 241167 280170 198112 297626 761013 265005 382242 272286 1-linoleoylglycerol (18:2) 896150 694978 935058 2003879 3819387 2818316 3698833 6434027 2780315 2190788 2830290 2958111 1918317 1442403 1782663 2120909 2777112 1751153 1491860 6972960 8077704 1587917 1375968 2647499 3306042 3541520 4061886 1435591 3384982 3041128 7555309 3943902 2619259 3516803 8817589 3254710 3095844 4422073 6486748 1970316 2094260 2922568 3173579 3575878 3632463 1-linoleoyl-GPG (18:2)* 229633 212725 180721 200068 378612 208490 297679 335661 200301 242036 244447 405167 278433 201843 138425 198438 167564 249949 324289 146469 598107 331787 247905 124963 186535 154198 213721 307689 142405 454328 275355 284944 263518 167436 434737 268851 253555 252050 276532 285154 292591 271966 289556 684183 279703 245504 1-linoleoyl-GPI (18:2)* 1372924 2729810 2053273 2658881 2954687 3289844 4325953 3353298 1967176 2017030 3077328 4567734 2252179 3421109 1378315 1768373 2726817 2476066 2921006 1448998 2837852 3304453 1996351 1711032 2362480 2233526 2498887 2997305 1735791 5429493 2937398 3409685 2580233 2413218 5980640 2972656 5520272 2946059 3000053 5197701 3217118 2508576 2636920 2695246 3122659 1797833 1-methylhistidine 399090 311033 557977 805703 429606 276153 438882 207248 322300 208269 340024 408144 432985 271891 538792 479479 811984 465704 1287233 554964 616991 264566 370580 908658 556337 350536 427230 406290 580331 176325 410963 277526 825959 611144 595273 326478 555106 319238 686453 449736 1741929 451121 329637 295778 676736 1-methylxanthine 397613 638379 2562918 2514831 3226852 520840 162825 2465367 277516 2293084 981325 3993248 3516295 3993709 5443795 4616964 3646596 570419 116020 1521760 601651 1045068 343311 6941438 309601 5362903 286362 236305 3112509 4101486 3338007 12503010 3414704 7902596 4694950 6027816 2317713 2036413 1154668 4018303 265660 1381834 1-oleoylglycerol (18:1) 6326497 2937099 3267972 5858351 7256379 5483386 8661874 14641620 5486602 6149199 7867716 6308400 9723417 6005779 5310128 7296265 11751834 8001413 11810032 9085110 15691601 2389638 6495031 3190425 6831757 11143378 2294836 7963774 10190343 15095165 7768276 9621920 6446636 29022504 5568362 6504088 11381173 9438874 7269485 8727398 16655734 5209518 11487267 11921009 1-oleoyl-GPI (18:1)* 774677 2049245 1284842 2418711 2124385 3883171 2421704 1957808 1584452 1623125 3370327 2653827 2482839 2914551 736577 619209 2192342 1771448 2135812 1501584 739902 2374740 2233992 1840856 1482252 1559492 1402554 1446421 1463038 4910689 1523030 2262103 1433069 1931723 2896411 2688164 5604655 3473525 1624942 10266531 2455865 1305741 1528763 1438467 2246492 2554205 1-palmitoleoylglycerol (16:1)* 150351 1248347 200511 397464 392746 522478 260229 750133 814646 965775 797540 519968 441464 510707 298299 918145 1497316 463314 474004 1737016 310268 1-palmitoyl-GPE (16:0) 7849149 8660822 10584042 11408777 6803813 8884817 11161796 8791983 7488311 7916154 9078634 12654003 13376150 12550758 8149775 5784428 10052033 11078141 9854300 4997907 5832133 10160783 12855694 9463359 7489942 11184678 6477049 9110931 9025384 14951910 6789990 8089116 11919097 7182681 12374213 15979765 17619792 10121386 8000059 17805088 11101906 5641188 11119293 9295370 10982077 11898294 1-palmitoyl-GPG (16:0)* 195104 109138 262183 120120 257890 134195 214039 96398 143654 208165 198183 150909 117896 202742 266061 140130 227302 179624 277050 97456 127499 77523 265622 89484 256713 119105 107065 135684 148444 184605 192611 132291 168194 412490 219170 172384 282294 282207 80158 180142 1-palmitoyl-GPI (16:0) 447911 745819 502579 995672 1497941 1772239 1026553 1758549 800097 1151585 1333159 1155083 1275861 1074396 521627 468421 1229878 1275274 1064301 735042 606768 1431034 606752 720980 985076 888197 660983 1654827 672379 2107879 1230517 1100584 892459 1172730 1347818 1489342 2331022 1284300 829269 5671729 1586326 609616 1302295 908217 993868 1046886 1-stearoyl-GPG (18:0) 53816 97482 108339 70863 176760 127686 107975 82511 70566 73145 190768 105782 133531 114459 44599 115256 144351 69718 215712 133529 58950 81427 82614 115278 77231 163974 95429 155934 157149 83317 1-stearoyl-GPI (18:0) 3732386 2632278 2970183 6670978 7032509 9588672 7194954 5088991 5470813 6806692 8125096 5810368 7794206 6064587 4360387 2757748 6102321 4174885 3969187 4013348 3829329 11783040 3235514 5017831 4427900 4529981 5144470 5260920 4213823 8981897 6108723 7793460 7912838 5647172 8736615 7335765 11501190 6878669 6512655 17102786 7817629 3878306 8312121 4634907 9079713 9623084 1-stearoyl-GPS (18:0)* 182802 278098 74010 1093036 182274 170283 719633 170384 629074 214512 373362 457227 176399 2,3-dihydroxy-2-methylbutyrate 290313 325596 174474 275704 430892 288640 284310 144707 255012 465085 151986 302092 345749 294920 97336 247003 112497 232501 308624 348644 406869 309787 303299 289972 152914 155309 93460 305740 392400 273945 241046 392716 221460 376403 302252 277110 285761 403825 331245 221421 430327 155507 349093 422062 387926 2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)* 2800893 1999148 2040891 1868069 2011735 2193453 2158785 2340684 1735918 1750602 2226842 1866105 2199435 2152834 2770045 2640875 2281422 2186215 5844698 2359502 3618540 1769691 2578322 2740237 2018397 2076046 1531774 2447354 2703710 2064848 2155699 1575497 1619445 2723116 2226010 2409759 2093288 2725608 2804039 2102708 2127531 5347349 2522411 3331585 1706753 2970721 2,5-dimethylphenol sulfate 31961 37597 23560 201991 17233 28286 134010 27161 66222 84192 2610807 2246228 9658107 251906 170038 16456 57583 99382 77379 75163 101760 26690 26303 2937329 2917763 32745 10746391 96523 21-hydroxypregnenolone disulfate 327297 1172451 2430466 303468 553678 395190 662026 1213841 396188 714266 598766 700492 761179 1392791 1071752 1063890 476566 636119 2068458 499803 1512971 1075313 708369 351984 578495 3751271 333502 1724181 1192593 821433 1126688 553910 742957 1071723 1533930 998429 910617 982373 1553106 349364 632662 2339414 637442 1362748 1094679 595200 2-acetamidophenol sulfate 715570 238056 1069998 222254 159211 1255783 68048 213525 294792 114233 72229 84210 217635 230601 75404 495590 321507 222970 574238 120943 284339 113652 121695 542023 204873 2-aminophenol sulfate 5006476 311745 3027332 8443383 142117 1712471 421552 703534 20486 2356192 7162918 1017536 2687996 2099735 639047 2384837 255309 1816202 961736 757061 600453 4803959 3831475 1482875 155337 5486542 2029406 414032 2197975 533264 1140964 65498 1028899 5519998 749322 1587696 684647 591727 2294772 1947981 478354 226266 701349 5114995 4229856 313815 2'-deoxyuridine 77386 162043 102988 92551 87676 74748 106864 92008 50662 93078 78590 62883 91329 84834 112679 141331 88429 123951 135984 87484 131643 189169 148011 118422 100253 134039 129956 87118 121164 150493 107928 136321 63919 92256 84071 156265 144778 106121 119504 90930 161915 156115 93322 66961 100324 179094 2-hydroxy-3-methylvalerate 499212 589524 528804 445864 470298 322118 470786 426673 604525 1386466 614379 901669 612794 364727 624408 643470 400477 480307 875853 601245 690125 321473 504372 1083409 470356 415583 519952 602971 380730 667541 415196 757482 357106 625505 495570 536143 493898 681997 516300 364942 444873 609220 679021 335317 388548 494162 2-hydroxyacetaminophen sulfate* 14091 12154 847853 44010 46672 2471139 29872 71579 4410457 37657 42902 1515163 571896 89750 46009 122273 886040 98208 2743436 2-hydroxyarachidate* 66547 86509 133394 128882 105091 90662 95535 108167 112184 71958 125719 62188 59993 68181 136508 97347 119693 103696 158093 186197 95351 100726 94167 79619 93006 95811 106335 173925 81285 173339 132293 76005 144418 97645 138265 73273 88363 185362 208242 123785 184602 101848 91047 2-hydroxybehenate 135146 150640 188146 221572 209674 266607 238354 142110 267775 163987 181737 169824 150450 110363 152372 145613 204300 205933 153447 147887 308737 391644 153184 127376 149288 201491 133853 256868 210525 287265 133534 295249 154058 180960 186996 136395 268230 177575 188923 168228 354901 174938 307343 182497 209091 104642 2-hydroxydecanoate 639926 702926 696417 664474 851659 1047812 596096 906781 317967 2516396 1441814 512135 910144 994540 799027 888409 592530 2052919 704365 768597 1664216 1240270 950034 1577346 616069 913619 570929 897111 1735356 499996 451039 839276 2025394 987896 966417 833678 589526 1357806 2437100 601101 1176714 814843 1135839 1960921 1188485 528441 2-hydroxyhippurate (salicylurate) 1220404 251854 395443 494328 304188 866060 24094 881868 237509 582707 212941 89212 200869 370161 51237 1282649 394900 1059641 129118 873355 25197252 100758 1120737 3558030 140426 1066995 87888 3322411 317600 47754 375638 333938 223007 146786 824892 93928 5886033 113080 1369536 172574 290058 174286 1735021 45861416 386962 2455231 2-hydroxynervonate* 899078 658265 484271 918362 514561 782681 616833 486344 616223 562084 719388 505184 635012 590270 708626 515147 694358 620179 520089 524662 1098087 1852367 506484 645049 619243 457006 535130 886672 936932 774186 382607 907643 889221 470835 826599 662352 920390 600024 683626 682314 1037441 649398 995249 787162 896683 529502 2-hydroxyoctanoate 491525 368468 367697 290248 425474 321785 164274 324413 197079 280512 431905 280625 292412 1346358 493263 297020 565140 770617 763936 215243 1790620 336043 299820 415499 426744 399911 217119 599828 144534 180893 311974 325938 274098 398260 496563 413289 253495 622089 433810 277609 545492 932402 203992 1520091 523973 452774 2-hydroxypalmitate 16544111 17243884 14127496 23482072 13286014 14722673 19930816 14785081 17257038 14813644 20328026 15315040 12248386 15547472 10989445 17560504 16106496 15635423 16341765 18105284 20635660 21629888 11119836 13764513 19880596 11513797 17993552 19243108 11322329 28125332 15680876 24933738 17894292 15347698 26779892 14348512 26947016 13000748 21006792 28052252 27998040 14123764 32841674 15267378 18886392 16311994 2-hydroxyphenylacetate 269856 118585 239302 216269 268261 175320 129837 120566 156646 428422 131085 263428 281587 326417 175429 404939 164921 672622 223748 259551 207841 91709 399809 252811 176045 170934 423492 214732 237314 389957 182301 127234 242232 421985 399185 487352 483433 2-hydroxyphytanate* 1109684 1857664 2888919 1645189 1541004 786258 840481 1026814 1039974 353281 1444128 1139576 1060532 1251047 376105 1083273 1529164 2172446 2436117 1945630 2540865 477946 1412344 728621 2087749 3091040 1130922 1963080 763815 2007043 693201 1734958 460574 1170096 2210198 439475 1601159 1104701 1069043 2852253 1690321 1517336 2405141 1107806 595399 828367 2-hydroxystearate 4877448 3890250 6682560 10833769 6492309 5584487 6226523 3902158 5231507 6262508 7216803 6438717 3979750 5062786 4454473 7836474 6434381 8757224 7357655 4748799 7782693 8806135 5182068 5345797 4691989 6138509 8027943 7951331 4524585 12693327 3624511 8068082 5913845 5539096 12666674 4987719 10327401 5539438 6100344 10798418 9698207 7208700 9410967 4497644 7363900 5237547 2-methoxyacetaminophen glucuronide* 164091 327920 1377293 216805 108418 91954 459177 2-methoxyacetaminophen sulfate* 75914 293803 402712 126275 62050 312683 2-methoxyresorcinol sulfate 75041 214819 2818741 117623 170785 112247 2-naphthol sulfate 63821 89467 288992 143663 116938 27012 22322 27291 188367 107522 183949 51612 244691 167839 236328 109194 44671 457036 76916 28134 403579 2800846 154188 135545 59920 150668 47767 25944 190579 286033 1387508 491665 199804 450196 83230 584866 72293 82989 82915 278123 467082 2-oleoylglycerol (18:1) 718750 1710825 309852 1115751 191896 820868 1455867 579357 1598943 351529 549530 841845 755053 1434936 1056004 645134 1550280 2'-O-methyluridine 86025 54786 75849 68499 77614 67032 43400 60016 63292 65608 62939 80265 83025 46463 73173 59876 82372 54523 47603 53236 65024 54437 87913 57343 54870 80611 75027 40633 54524 38707 47676 43719 70743 60011 61507 59398 58518 71264 84084 74326 78647 66469 55492 78219 62555 57184 2-palmitoyl-GPC (16:0)* 14668553 17340126 18452456 24423662 16792260 18093642 25132648 18996946 16422871 14119171 24579044 27949286 23990320 20380048 16060614 13776280 22976468 18893212 17143532 11174974 16711389 31202968 23714864 14055731 16455397 18705200 15979518 20007320 13094724 34603640 15729911 22392424 20163416 18442952 27018856 26190492 32038274 24350660 21310730 41744188 28882520 11742080 27877492 19443194 22813264 27635056 2-stearoyl-GPE (18:0)* 1354409 1270056 2599547 2673609 1417964 1711438 2431554 1544849 1756099 1621921 2117035 2864882 2532462 2199736 1629215 1099455 1975285 2011307 1814839 1169914 1185092 2395880 2137436 1375998 1379339 2104388 1452478 2063971 1612155 2868297 1162515 1886972 1955020 1687414 2341389 2548485 2997010 1867133 1394630 3227264 2544899 1091649 3071314 1560278 2114532 1948722 3-(3-hydroxyphenyl)propionate 118598 36784 161862 358462 287241 649585 1098507 793279 153173 296300 862162 2198849 863759 809499 405395 173117 90643 1366672 749075 478854 155987 103623 848847 2034436 1552516 172925 718693 133471 24373 1599123 225772 55253 984403 307016 322234 379429 2739990 595453 3-(3-hydroxyphenyl)propionate sulfate 51436 65800 31902 129112 116913 163957 201282 58695 140860 201693 82802 126188 60122 26537 229085 457087 31890 38725 450243 446965 266196 64054 80747 289903 118271 203166 160380 27587 96611 109221 93446 18011 162371 177452 3-(4-hydroxyphenyl)lactate 7195677 8793958 8275933 6821550 9603634 3823315 5239543 7930911 5392409 5587283 5966693 8086526 11044208 8346893 7529250 10424216 5310033 5097495 13244981 9001105 15719691 5070870 10350274 9620975 7556003 8042322 7838704 11591425 6053999 7303253 8598487 6894634 6992578 9393053 9205044 10370674 10091745 9618306 9928012 5984363 7699192 11613740 10286626 12282242 4600749 8502470 3-(methylthio)acetaminophen sulfate* 584609 3234477 905801 121633 1105686 237304 152206 1481642 4704837 177720 3-(N-acetyl-L-cystein-S-yl) acetaminophen 19952 160475 710687 252896 75607 169877 166232 20575 232748 1070591 3,4-methyleneheptanoate 99429 238808 175374 471147 308834 997222 252467 359623 81366 232774 182645 375611 116840 97928 586133 187239 530796 442330 596610 113103 159571 136993 405701 177144 392033 612623 222353 500252 158126 287789 124768 180185 637940 100903 256702 220999 603618 71761 129606 305902 992770 127240 238136 3,4-methyleneheptanoylcarnitine 70703 57461 43077 72992 165579 105510 110638 64230 102384 61729 63951 87891 61814 66543 42063 145674 104245 43183 82420 41600 90422 42286 94885 85509 21485 34776 28991 90134 110817 32426 127399 93162 89028 56801 150241 70745 3,7-dimethylurate 134463 26509 50234 177506 81943 60877 95723 63897 100001 40989 193517 44255 84902 303971 77765 35576 117916 232090 204633 470797 34217 134853 149181 251187 126734 62372 41243 285106 458625 155429 163107 132217 327866 33203 78691 136205 69029 59310 3-acetylphenol sulfate 41042 22579 69614 62276 15831 73590 88824 34071 78864 54942 174584 15848 171354 210020 40307 95970 35362 30319 20149 26233 141530 51577 33628 136498 84919 33700 64062 64648 22247 33110 3beta,7alpha-dihydroxy-5-cholestenoate 1278116 1160788 1186512 1417918 485914 1490673 1058598 1054202 592578 694346 1457975 1123604 1268365 1521468 1034293 939618 9816096 1951156 1075518 5300491 1295016 1435393 192843 794021 1017897 874802 1463055 1507691 449231 1471735 1002211 751975 891789 984491 1206329 1225863 1263866 1364372 862274 1422818 1937167 1179938 4917440 2179580 1751146 3beta-hydroxy-5-cholestenoate 596567 1123045 1331560 1286385 569397 1138948 1023667 674179 814549 665754 1438532 1212540 680630 690051 814253 1418751 1055670 1424907 899734 1250928 1647019 1678264 730293 602944 1197234 730902 771267 815583 1021225 1310940 1020444 1282633 571841 1185053 1689698 818190 1557235 1371856 1547413 1776511 1445610 884547 2290989 1207652 1905694 840169 3b-hydroxy-5-cholenoic acid 78050 62734 69283 63838 44697 78616 69877 33265 45769 39866 83260 35324 86353 69656 156232 27887 35405 30082 41161 26405 69456 54212 86974 31850 93159 59218 97321 44779 97479 54472 3-carboxy-4-methyl-5-pentyl-2-furanpropionate (3-CMPFP)** 11315385 6888320 15976559 8188353 21504376 13131064 13516443 14803104 8232212 9846321 21097364 19794128 16500138 23211912 6722905 16537952 11064080 6952159 12033496 8511171 23145060 7907094 16622106 13382434 6708783 20001672 6897273 23834552 17986592 14878529 11357572 29830548 13047449 14348593 25992508 15937610 14358179 11360677 19902134 5922525 9986945 17851456 7585213 9499178 8914546 12314965 3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF) 113811128 5694670 25425658 23374764 5608261 36705560 23565608 174417184 3625185 96918888 6383087 102715624 50996588 15972851 9271515 7470617 21295704 744901 6660889 3519783 12259098 419580 26315064 81630048 5447413 24076148 23313824 10934066 35199352 20072150 145112912 38581656 101028840 10008127 152392064 62967316 4061491 8101328 8114498 8641355 921395 8509712 6446953 2339760 564827 73673984 3-ethylcatechol sulfate (1) 11631 33919 130885 130916 18102 20790 189132 26447 56747 217005 185963 59963 138291 290792 104908 159429 68947 91454 109225 129281 52664 110593 62530 163034 133515 323346 31971 204958 56032 213793 244800 308991 114632 193811 98670 173811 896492 174955 28018 3-hydroxy-2-ethylpropionate 1116472 617671 1303504 1630849 1240305 807689 1046465 601656 1029658 954946 1456376 786116 924154 680109 726454 1057009 757180 506547 1978513 1609387 747654 358809 791626 1332237 711860 717600 1455831 906042 927016 1089444 642033 1170571 761557 1199085 912520 889417 1238195 807001 1178121 784578 971313 1673479 1451441 808122 465822 1451630 3-hydroxydecanoate 1076399 1023849 990234 529671 724107 405395 1201888 1492194 1016355 602989 367221 560214 436083 718841 641087 1780950 1531984 474879 453421 1084772 1467666 881338 635932 680701 1508142 640207 678736 1522219 726006 604321 1754459 1858386 928732 634927 1288068 501835 640171 551948 1599148 389774 863443 585541 781287 1510201 1876561 1588929 3-hydroxyhexanoate 864026 512739 673823 569587 675163 654704 747594 691840 735385 463458 440319 436174 335275 785481 600609 1211986 538813 366937 537119 589220 711873 528264 415488 792702 557195 332726 697005 747636 761325 505172 956256 890709 672437 636847 1262749 407423 1054229 492746 1151575 384646 646165 647731 633931 960079 640355 711479 3-hydroxyhippurate 1069694 92457 916239 835347 989855 1203285 144213 2862846 121671 1825171 1312015 768308 4632801 250503 7402612 1491481 284106 3307482 2081335 626250 300910 2057371 3716855 3676757 174042 861658 194500 855984 2671764 284603 6443757 4499336 1127990 583842 2137754 1848226 1030150 8823104 542860 257091 3366435 2220250 2043303 584624 3664082 2117524 3-hydroxyhippurate sulfate 58325 51680 57610 98749 70608 104618 47325 229118 284008 42329 125029 124939 313243 197253 20504 37109 127510 284365 204539 68055 240766 61807 44020 307471 130807 147580 107774 135161 3-hydroxyindolin-2-one sulfate 41203 38338 116249 44397 42856 45569 38948 71992 40834 26971 81366 42696 56014 50098 26961 108233 72984 79532 29303 68048 53612 45873 49248 68706 33828 86362 104145 31427 3-hydroxylaurate 1436636 1322338 1113390 554114 779588 417173 1304813 1454913 2719567 540527 578092 510507 437142 357500 1031040 1880929 1625819 581330 340085 1005613 1004939 896381 418703 812595 1420484 545847 949363 1917788 634249 689975 1749169 2773098 864199 898089 1372789 701627 972456 337308 2333168 494757 897738 604664 817588 1044629 1966338 2168075 3-hydroxymyristate 2055201 2421486 2027464 1257910 1515287 877358 2790196 2435913 2536488 1671967 1529557 1914629 799551 1109264 1139537 3613510 2487874 1267916 1380219 2502724 2300491 1705108 1071478 1107733 2269588 981980 1707623 2232207 967898 1913370 2256177 3500749 1686033 1538542 2513099 928335 1350640 931162 2886919 1348152 2281898 1462823 2245055 2163059 2340005 2185111 3-hydroxyoctanoate 870729 521379 619102 364695 409562 404097 667308 774902 546743 364554 326511 351443 282971 521858 438583 1243573 652678 396621 361900 599171 1236865 624477 477613 810837 658683 424265 474270 685398 621427 417196 729196 987012 563794 460420 872216 254293 495159 508527 1089661 331350 669808 553651 542463 1268399 857582 776648 3-hydroxyoleate* 8079162 7458867 9290244 9451316 8134197 5169630 9509766 8474831 10688630 6636942 8452776 8074730 3493670 6177285 9495480 17320992 7879416 5354559 6995926 12620822 8323784 10377764 6173979 5235089 8389099 7614670 5086302 11240732 5381193 10942137 9428656 13708695 7546811 8609196 12502131 3534524 13489642 8981502 14241444 11877079 12194420 3798988 18973674 9627471 10736100 6845782 3-hydroxypyridine sulfate 725173 481673 1537054 2120270 131279 659735 100237 709820 105403 894524 904978 1492126 5235443 1868237 1933515 1945650 1181791 621787 729462 1398304 624689 96137 387565 1747040 760566 4071252 1434929 1775928 714528 811716 1103587 111129 1197445 668990 5320121 4952421 3055726 3089868 3020214 1048193 1403295 2624926 2267508 473197 102588 231692 3-hydroxysebacate 115024 104188 113587 103701 65934 104760 140983 86072 121303 79979 27923 175303 87068 334391 143385 202377 319997 150418 683936 227198 153490 124173 118430 76767 319077 317367 108864 198370 123426 86186 105460 290183 32911 209273 187158 49960 521482 132637 411214 258262 323574 3-hydroxystearate 644270 951237 1119954 901677 797521 1324000 1010482 1507463 1319413 281533 607348 523165 1189749 697896 1071707 1368434 1215384 1397057 1416320 1929125 1035705 679837 1193999 3-indoxyl sulfate 22260368 22226100 36953172 26213374 44637884 21584014 27617724 19086258 8195504 12829720 35670552 19642756 39526896 14715349 45502104 51108396 23820008 30883744 67247728 30289668 19479962 16448627 46884328 26498188 24519838 36013412 26338148 32669992 20424052 35140248 22477748 27984572 25606944 29411206 29937900 36839320 8077851 25546080 53976208 36301220 30681052 46648912 24813220 12064448 15253949 25359612 3-methoxycatechol sulfate (1) 953246 377270 826048 243667 957338 1329031 487806 6026250 769133 1922826 1876598 63483 139775 125383 1019212 48569 307815 384270 13570709 2278185 556197 1862912 301853 945775 792305 959889 663926 235698 162883 81511 1948268 4488056 400828 79938 280365 55725 148987 633931 1677105 356378 2369248 551876 193612 3-methoxycatechol sulfate (2) 336702 130491 332942 74761 70891 144217 384726 49800 97461 106284 74313 102229 255201 131978 129262 162206 42301 348195 47144 51065 108943 128562 126457 3-methoxytyramine sulfate 34909 33643 55156 50391 58818 24072 27182 62280 28594 78255 40184 27195 32054 141303 33636 41391 54584 20989 39285 39838 74263 23712 41896 41495 39193 44958 59819 53941 52039 24647 59391 30669 57548 63360 45726 30078 86788 28462 28202 36845 25167 43006 44974 26089 42644 3-methyl catechol sulfate (1) 313761 195694 712053 903440 132951 147885 49408 156634 47117 521700 658027 455326 1889306 834522 878636 1100853 1322963 453510 1067189 453134 664448 64112 1382338 1526781 190719 957330 254345 709371 1220011 1159603 179764 87165 1110142 629914 1749476 1635387 878350 1304892 1467699 541173 1091710 4238527 1004303 151765 34144 198698 3-methyl-2-oxobutyrate 10081079 9633841 11634210 8987726 9447036 5972069 9728837 9107287 12226968 9747983 7493539 10371171 11395489 7741850 7608374 8728484 7792180 8918127 12908599 10742687 10966970 9037874 11167274 10433302 9672866 7157630 11712678 7431499 7086732 8816249 9370306 13801531 7002999 11483893 11479593 10633223 7037919 7749022 9252407 7850657 10510381 10400082 8761989 8407057 8964733 8168130 3-methyl-2-oxovalerate 34772200 32278934 34902140 32828480 23086338 24558536 26237682 23442608 43540704 29408408 22665212 36813724 42059280 26023432 34650384 32285674 27008792 31446272 43592148 31927276 49391368 31132688 43474912 43227892 37922400 26170264 30578150 22594090 24299764 30780890 27553870 42482248 23608354 31617128 31028784 38966108 27066104 29994412 33089272 20295236 30267400 38425864 25940804 36208324 31867992 45044644 3-methylhistidine 11483031 3231465 20704228 15423111 9867490 1590110 2072668 5541141 2477291 409042 428911 4239544 2590886 325259 10010933 977920 21217480 3847238 7913966 9243467 22989520 232212 2505322 29098448 10145852 2376562 8175716 1325557 2482924 1334646 785721 23210942 4065957 18495820 5552218 8728324 165145 1624189 476304 1604916 2516919 25038500 3250896 4436768 167019 1303564 3-methylxanthine 317997 469724 2407074 1100109 1157806 2003892 2250214 3114606 2510322 3008965 5987077 1249774 2428455 1907935 2570257 5155354 2716442 985419 1661668 6521839 4902443 12055462 1015940 2953238 404812 9954842 3350994 3995101 1875350 682089 1472450 9714103 10818107 2474329 4671008 4057030 3132568 1344903 3053828 1942098 1427957 2963524 202736 1368005 3-phenylpropionate (hydrocinnamate) 1001538 221559 1167575 2685572 671437 1994651 278397 80506 462491 2809896 2372153 1333117 3093394 1049122 1350509 1113956 81719 108772 773065 200607 207210 2069372 162324 641426 1582440 384811 2124421 332902 189229 2385735 2718306 759984 2082119 1347112 541878 2168060 1036545 71182 1068366 973112 511686 96707 4-acetamidobutanoate 519988 371785 355119 388874 324569 257880 368731 319274 218317 382891 380960 295349 203423 180348 236616 492222 352851 140492 349718 381123 319315 184558 373477 568292 251832 248952 346934 270201 231273 353737 274017 245519 219872 476968 351023 220220 256588 288802 438656 321991 290000 341300 344880 330631 159042 357131 4-acetamidophenylglucuronide 1772956 3380707 28767 43432 10125871 1407014 1009209 52702 56184 1037495 28767 8722568 4-acetaminophen sulfate 46155 43704 40581 28731 4187840 24003 9452253 242084 27148 267489 14088524 63157 23096 65636 92378 7028240 33523 2943687 257531 208818 4029371 254745 12403880 86186 46787 25243 19982 4-acetylcatechol sulfate (1) 137131 107803 107453 29319 56751 43642 61906 129951 193081 39346 73078 53755 49920 35264 36827 107128 26094 181107 44495 32865 497327 65104 36950 33371 178160 34023 22198 50767 60140 111388 57128 41788 40485 70526 35475 51516 101168 80300 83189 37021 26344 4-acetylphenol sulfate 68852 75322 45299 112437 115202 47434 75675 487644 14844 124912 25698 35643 92850 34848 47895 21355 38030 70302 37140 102598 83313 81736 45915 18802 53709 1395762 20081 136171 48349 46240 42589 68518 74723 32190 57859 58076 4-allylphenol sulfate 1729181 5870332 2986780 2068894 1844822 2027024 1041376 4397013 1987972 3245248 5191074 273487 4640319 2142109 2485317 5083997 6425304 496190 5775176 2412403 27968270 4365892 539204 912746 4762267 756235 607100 2469400 1144952 657910 360090 3824158 4649816 1936857 2047194 5161263 1241341 3142667 1034234 898351 533467 1787941 1015187 10583048 2134764 1740844 4-ethylphenylsulfate 1824386 2038889 7738314 1212427 1766437 13144109 612879 8732794 227100 714523 16577892 562477 27001486 1173906 3826097 4726689 1980384 6596319 3013297 1287196 392023 1823361 1456798 1624034 816443 5276131 8057759 687984 398807 16239013 1218163 313491 56761884 1813314 32444056 4391444 4249145 967863 1088206 1257753 2839671 2508404 1610730 242403 2674590 4-hydroxychlorothalonil 761975 1441955 1738615 2753748 1564480 2760032 1874698 3299381 1315546 4782376 1799765 1351242 2602605 2423620 2203675 1622156 3266600 1091811 1323223 2437458 4242976 879211 10408008 677577 1578960 2011373 2313720 2271930 4402854 4363986 1949662 2294934 4131706 2165563 2523476 3506280 2547308 2306313 1298274 3724274 851071 2316392 3624681 2578442 1131723 12983703 4-hydroxycoumarin 293134 35158 292527 247897 53592 98413 69508 641381 220910 134797 220110 45492 84155 183292 408776 62417 2071166 28245 263777 232789 70139 163651 105259 145213 137437 133536 71914 242421 180764 210671 286981 131150 33057 103384 712130 96877 688158 65316 498913 13064 543715 4-hydroxyhippurate 468668 395740 662242 779208 575445 492462 475112 1537104 275209 2543005 904268 194757 591703 328270 1249984 767458 1923867 1948392 7834595 293401 1221028 1398558 1139912 1584377 472765 735960 844161 1206280 1118826 894956 2832035 748076 291971 790181 699765 545987 613479 2294687 396922 1351013 1666356 1079402 774819 534348 1951356 1152977 4-hydroxyphenylacetate 168456 74493 188597 222239 106716 276272 176448 412140 191689 532359 89199 167031 164351 254708 405510 164669 197770 239316 145128 148080 144269 211149 357827 222227 199308 198695 176136 179233 235125 85021 128664 301111 334894 132339 135374 263772 197230 155178 153777 459675 240875 85412 4-hydroxyphenylacetylglutamine 95217 24591 95051 118099 57403 33634 60293 155055 20878 51969 257009 40191 169450 115862 201190 115317 120070 115844 323433 67073 153224 46783 109523 165604 38391 139632 113342 105082 36303 145593 97504 44451 38397 143247 79752 92404 78023 311413 95938 101141 93919 461252 93832 120065 40866 4-hydroxyphenylpyruvate 819600 1153771 1017312 1196124 1089468 805581 721010 1053357 816515 950677 698407 771749 1008164 1194713 810704 1023907 1125378 999386 1581338 1142287 1568698 802804 1227480 1702441 1314470 1300083 1092149 1135741 1306746 1054684 1151941 1181913 1125749 1150230 941040 1127725 1160486 1128614 1040834 1100181 1009595 1337001 1247195 1272789 806199 1464246 4-methoxyphenol sulfate 395597 142449 235306 1468959 217740 236164 15200 57096 38641 431609 1311941 101841 349225 218968 128933 213587 211787 272112 116836 72871 306234 393317 484557 300990 139608 409070 131630 73796 388049 18258 71161 49703 73656 430767 135641 254373 40659 160629 142834 172440 60434 198848 397418 332462 171197 4-methyl-2-oxopentanoate 55769640 55416376 60006920 59451812 36380164 42744272 42257208 39250032 59039804 57811252 39709144 63565800 80910824 45471592 56606648 49662352 54661080 57088204 72742016 52343448 89438472 69059648 74123304 62275320 69091528 42281808 57364844 37174500 40128488 46447316 48481080 74361856 43765304 59855828 62663552 73805120 44138964 50559584 48218696 40748804 60981300 62302264 45366360 58060032 58428284 60775648 4-methylcatechol sulfate 8718543 2880009 7742052 9122653 34249828 5030748 6151789 5053847 1989988 12185110 15484358 19125906 15450791 19249356 13517439 11881470 21658346 9006372 8734926 4549288 3641235 2329524 8702773 13937171 1631920 6522217 8829667 18452194 10285934 13891857 6026429 22238196 20618590 19169674 44066516 14120583 14338579 9047982 12726051 19719624 12889193 13411521 5609063 5457582 11232531 7128310 4-methylguaiacol sulfate 90100 92699 245172 1257904 118138 147282 200331 63427 240480 508827 233456 307780 287228 205546 599724 74159 189814 74497 52172 13049 199602 180994 101103 316258 342555 286094 363179 120734 323555 170149 256201 1744530 220542 342625 243778 144281 551345 179655 450046 81898 51383 86251 182692 4-methylhexanoylglutamine 47694 46001 68181 19324 33173 17805 28754 56506 39747 20663 98498 56072 99510 55255 26614 66613 47354 70872 250091 62507 55173 16191 132853 87603 21889 49907 67213 48207 134702 32170 104011 41978 34746 76136 28092 23748 133186 4-vinylphenol sulfate 13470221 8401411 7873470 2331135 7344669 10332068 673212 3888704 2010264 26188584 83235592 4918918 4856282 4700552 6554392 10715991 10693430 16005035 1792742 2165409 3730389 11083013 4870376 7408849 2845649 4091884 1575528 8490416 5974757 271842 4387086 10442797 7712854 49721560 5215777 6861558 3033825 33606444 5630781 3246893 17054432 3022244 5788147 3240124 1049628 9895013 5,6-dihydrothymine 191439 174310 168768 184202 213472 153171 145717 372985 218410 130987 140851 222571 231022 242105 316620 289051 155263 188773 298947 206697 196951 194424 270026 351884 253246 206090 137087 240194 196548 211519 285004 174617 200116 178243 285690 231232 286901 226446 310426 147104 242135 176813 230802 207971 246914 254388 5,6-dihydrouracil 130304 169817 128896 147118 130085 81185 173360 131231 85855 138518 139255 117632 126496 140789 137925 120308 105049 140813 62974 132718 111941 155913 136740 83315 174113 170174 141297 97697 150726 88425 119167 151944 111967 54106 60643 5,6-dihydrouridine 3366444 2532410 2487891 2399641 2912661 2158698 2282707 2607843 2396868 2228579 2038694 2159801 2631980 2989754 2440391 3092461 2743120 2115916 4471056 2967432 3531939 2668208 2773291 3063670 2866533 2477499 2263961 3803886 2767377 2189617 2894925 3435934 2065702 2697396 2194429 2553323 2593293 3211455 2841763 2290339 2375994 3721920 2929197 2403955 2815049 3352854 5alpha-androstan-3alpha,17alpha-diol monosulfate 98570 168616 73240 38908 100251 50883 76101 71122 41762 104647 86273 104349 159781 170946 50488 143786 22129 159146 42954 49377 77556 54419 38702 59378 21966 89733 108440 114807 126207 96579 61041 5alpha-androstan-3alpha,17beta-diol 17-glucuronide 16485 72143 78590 46496 116052 258859 51640 130015 194007 61768 350868 52678 140747 24000 44492 114067 62943 32650 143178 102168 80433 230632 77270 153163 5alpha-androstan-3alpha,17beta-diol disulfate 286877 28353 81764 43436 157982 216116 262405 264402 254622 143495 1320800 425439 1191169 264088 572800 150311 31305 27356 69968 50316 45610 151204 229701 252513 339194 575475 1601714 449868 108672 559575 370400 5alpha-androstan-3alpha,17beta-diol monosulfate (1) 914683 118295 95859 1075650 107851 178512 277356 294695 168109 449603 277353 162994 51092 238225 861016 1089654 521521 748362 799997 226484 907235 196263 79114 1054553 196215 262489 144969 451631 455303 338488 500074 223507 204031 37917 169090 787502 1427391 386780 19676 426707 267621 5alpha-androstan-3alpha,17beta-diol monosulfate (2) 80670 44891 213017 70574 708873 629299 130430 775505 480486 1827262 1550169 779498 1611024 1415664 1092089 72312 241042 372399 106971 774931 715293 1340084 1758019 1006364 929965 1371403 5alpha-androstan-3beta,17alpha-diol disulfate 120544 2167327 183659 169688 351042 161140 25137 80280 124449 187390 50045 2351759 3066711 360357 221031 2007516 76343 533139 779818 593020 445384 475890 286467 3777217 231016 138626 831622 338328 93720 93196 149944 544314 142771 1898038 3768200 361397 62900 1039121 213244 406096 847850 170774 369510 351491 5alpha-androstan-3beta,17beta-diol disulfate 97821 10218849 834737 765411 1819137 400416 1002461 180724 1802961 2950401 217930 1236494 4944192 4006007 4284574 2086152 4422878 3359596 9651970 9279989 5469113 4433112 4662235 94011 10352482 1351771 627586 4255630 1063023 2130447 406035 1859131 3080764 402221 2379961 4307194 3605835 5384104 1086876 4290667 4518514 9590002 8085388 489722 6748688 5509822 5alpha-androstan-3beta,17beta-diol monosulfate (2) 331170 48952 64620 182479 127761 77486 124047 92822 333666 171705 113726 195045 393399 433584 367542 270802 289332 142847 381003 110938 35281 287241 47464 129662 40236 99952 194447 144912 274304 146449 161408 18173 117577 311225 572834 309985 285931 183476 5alpha-pregnan-3beta,20alpha-diol disulfate 279844 1836667 7257163 449775 782628 524667 589292 445136 549269 1144157 610241 230473 1156130 3596573 952385 1216209 1163513 492642 1655476 955055 1287365 995644 1377538 828828 1393514 11501702 286746 1995993 1652680 850439 487820 1010700 775737 1500738 800148 1390883 5026189 835519 1076567 845331 711928 1990910 1014732 474872 980480 1693568 5alpha-pregnan-3beta,20alpha-diol monosulfate (2) 37718 134625 2405371 172089 497151 174260 170697 55199 69495 113252 136946 59996 204289 344885 161714 112939 218433 231727 276733 135664 228788 197935 173714 137805 264960 2166267 85075 723036 230425 368617 118087 82613 165756 191630 127581 213149 487725 223558 203226 247115 158401 433896 266936 75731 154044 277977 5alpha-pregnan-3beta,20beta-diol monosulfate (1) 199369 1262015 69895 504060 195631 101226 45434 177133 89951 56755 82819 157018 94753 63205 95154 82954 125129 353450 101113 259119 183328 98930 35005 304209 1351383 68281 365346 142511 155231 115135 132507 150375 67987 87640 127725 165721 91652 245756 90775 131540 481518 93542 159423 73206 144200 5alpha-pregnan-diol disulfate 204987 619578 37735 12504 54816 120414 50008 50433 52005 137336 119090 29094 72595 258653 1077503 96052 53039 31966 39257 35035 38507 112091 177065 56762 262639 46322 97768 5-dodecenoate (12:1n7) 7302048 12949944 3342577 3176657 4215900 1707766 8688565 11220629 6501272 3820557 2702170 3271281 2321092 1595458 5644774 8853310 2326182 1859021 3862064 4492704 2066698 2205489 2679019 14142620 2593524 5094301 7045774 1930390 2424375 13496714 6355954 3959747 3757498 2461712 558236 2735813 741047 5126983 2727150 2814071 2060195 3223232 2508815 2128492 7511118 5-hydroxyhexanoate 122455 421657 160767 206975 70305 64243 31118 287766 62668 387649 127179 288044 304935 113184 77594 319346 200396 290258 299904 122447 420673 72148 225838 98513 114656 5-hydroxyindole sulfate 88051 58612 89338 40205 69558 190858 19578 156305 13962 56151 19941 130971 68956 178940 25659 20887 46361 70885 70356 30194 102558 35646 74095 22906 119347 78092 24005 5-methyluridine (ribothymidine) 1047517 1034410 1046370 952470 728024 594481 888327 749446 599233 928152 664660 627698 1008282 1031017 907840 998133 1026875 1043921 1009580 768115 1154483 958615 887111 1335754 1145438 1300473 937693 824908 1011768 1259111 613043 811600 729885 950970 863743 1064760 1068812 1259154 676202 866908 1029910 1002062 745430 807085 1007104 1135525 5-oxoproline 23395174 10292145 20035880 15060067 18756662 20345906 22314216 21441060 19638656 20906864 14252700 22887912 25256006 13556142 11545351 18078992 13395547 12346610 18472572 20552700 22073810 17514160 20187620 15740405 10172668 13374036 16761585 14777164 15760460 14841579 16990610 17639010 22414102 15063411 17834620 19585326 12516395 12577219 19543088 13215414 16477174 14029532 19554212 25027672 13628404 19628136 6-bromotryptophan 320226 411886 440188 380304 310669 349699 196645 330666 195196 495572 204358 334544 585380 383572 421856 449302 550510 446555 332467 434174 1178309 550762 777260 383774 538363 474274 175624 514672 489360 149857 319582 331938 347783 301485 471269 605558 227557 200793 390842 486128 386833 344812 385717 726199 509210 636937 6-hydroxyindole sulfate 959197 1190331 1816479 1406252 2049799 975789 1205406 935159 356873 505771 2609192 626181 2357437 618259 2289286 3026140 1131085 1675733 4080227 1697775 655682 562848 2714536 1217437 831307 1583372 1476091 1475098 1122569 2339528 879352 1261109 1195623 1841982 1503178 1871341 409321 2733213 2717458 1638666 1637122 2790663 1249855 669018 721198 1154160 6-oxopiperidine-2-carboxylate 440063 596603 271932 337397 377986 318703 336204 228470 373846 290504 206777 293989 342310 184799 290163 513550 210006 674797 778052 468043 436535 285638 248916 609244 541187 213526 423049 274096 500109 333918 238468 321262 296087 396508 254376 338890 229244 258012 516349 338660 838782 620906 357168 381422 415721 247586 7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca) 1711241 1691333 1568516 1405782 1797246 1677037 2961526 3178382 1527450 1437918 2996927 3757155 2189992 1841239 1859480 1873897 1883323 5866863 1941062 1944054 4747949 2482622 1729607 1474139 2077056 1749727 1279897 2892651 2134262 1938682 3452033 1776802 3164224 1672224 3079214 4116955 1570999 3040359 3071745 1438317 1627944 3064555 2008747 2322770 3043871 2081206 7-methylurate 383541 460339 2200557 1785758 1803683 181414 105847 1689044 113116 1955874 1938958 1809403 1592805 2265704 4355906 3833313 2133702 636777 293706 1308429 205653 83615 466348 4652096 508855 3921609 379544 4899925 1937711 1191514 2444268 122686 2089693 4265229 7603873 2363197 4519427 4377619 2525868 1144006 1246679 3117624 2300525 183416 115595 1672381 9,10-DiHOME 124580 54315 142213 92711 56778 101922 67750 100532 248104 233161 735673 148216 92692 112672 130476 61726 83314 74958 95524 132712 85188 101476 158979 101089 131283 338212 107389 616026 72424 9-hydroxystearate 901776 2157515 1035511 910639 1544181 298185 623120 1993923 842851 1435000 736614 389930 411478 144329 1001465 1219249 1139874 1257794 912076 820628 752470 668226 2206796 949247 1010849 2186895 499630 1031167 1056764 893762 634800 774585 997688 515512 580728 1862524 559351 648126 914737 439129 95696 734645 acisoga 78258 52629 64910 211428 152662 122833 108845 110239 106030 100160 107638 55079 232768 91417 142909 97534 92067 85672 218659 89503 90922 100200 78255 88457 71760 47597 137660 236617 173878 67510 92071 119913 109039 112637 71167 144754 72653 125197 143212 64898 133610 262595 79315 54681 111609 46900 aconitate [cis or trans] 67479416 20617524 45382960 32533448 39751808 34092472 48100820 38369712 46882800 42455244 32624956 31678780 33769400 35605936 39211768 51070144 33083346 35955200 49040196 41246348 41740424 28318456 30004810 49515472 27855968 34223472 29500708 49797908 34231964 39510240 34355048 42701624 45818996 39652780 38496896 32581302 34485472 34813008 50578856 30386654 31912834 49020884 41249028 42587856 34822704 41985016 adrenate (22:4n6) 25499712 28800744 27684536 14206975 15203669 16662123 25988120 25364160 31137388 18168756 16171867 17275916 25101980 15581778 41062440 24029162 18805080 18198120 18556340 26992924 15479326 23464598 18038416 17094288 31142256 10670284 25937918 22224880 9130756 20021852 8045163 21152572 22935568 26034106 38664808 50475232 11193338 27707460 29054196 alpha-CEHC sulfate 249973 71495 181102 422415 626921 767109 1139026 92824 310627 760693 69894 200887 42144 97094 1484569 489317 alpha-hydroxyisocaproate 622563 478942 584806 469103 447543 348449 514233 478514 618494 620020 393762 884306 779457 349783 594746 561740 371794 435382 690735 564263 648134 526058 712433 763936 539873 475301 544039 295302 325780 460579 447815 728050 419277 496064 600700 815839 446659 587116 540074 311101 394878 450047 511214 448501 503922 480585 andro steroid monosulfate C19H28O6S (1)* 127117 163745 41853 95797 112616 54980 88417 465231 24484 71984 253731 95262 162985 172701 184619 549218 84381 116946 89121 520687 155700 228331 177927 235573 64049 74236 294432 85256 124060 272705 27842 115698 520383 230507 154565 124865 189572 393903 84285 110719 102273 422176 224696 228797 androstenediol (3alpha, 17alpha) monosulfate (2) 38734 170214 74335 162718 266816 82159 97436 264974 90012 114314 52275 245785 259689 139940 227505 152457 109988 275999 168394 161708 323416 348185 247294 24276 237537 105832 134196 744260 117297 178770 218200 186443 123543 144187 226369 252395 122191 230998 157547 63132 173677 207303 161254 189351 299950 249171 androstenediol (3alpha, 17alpha) monosulfate (3) 148689 1338752 743793 131916 1653211 528381 959774 173460 1336818 471614 484084 1844807 1350020 1444950 556270 394701 576746 2045593 2504982 804479 2316086 1484959 892231 56289 1411252 1347582 148731 1322717 664849 1002632 648367 1697362 918771 307470 1731175 1118913 1684434 790724 459038 462529 2203786 2699969 903862 1633110 1546497 866058 androstenediol (3beta,17beta) disulfate (1) 2062684 76417304 7924158 4360371 9710475 2790582 4568594 12108702 11707726 13755204 16333099 32914332 43413068 26014512 11069478 30757804 26265278 18111058 44490888 34946340 33954540 20728732 14302999 3329343 82405104 12061592 3187792 20199132 6989306 9975223 18515468 16623370 18055134 21247100 54258588 37884552 21651112 9204311 17216784 27069462 19821336 44879744 24897752 36684404 24604192 9823951 androstenediol (3beta,17beta) disulfate (2) 1591331 12331250 2826423 2655595 6397574 1787142 1769223 7076323 3341665 4255042 2942540 4791130 6167643 6059533 7913423 8921193 4829663 4296474 11921818 6419769 16908836 11690769 6680432 2027950 12867647 3608256 2256484 13938687 4072761 3755727 7537529 5753006 3739774 8029853 12739546 8559123 6258596 5480838 4437714 3079718 4861841 10819061 6445589 7879120 10529724 8179304 androstenediol (3beta,17beta) monosulfate (1) 129394 3990595 640519 885455 1776115 267395 505765 1384413 1214107 847104 921017 5838547 2769543 1551162 982207 1609702 1713111 2687810 2531088 2299653 2807586 1398617 1628620 117444 4082215 881407 556026 2788999 480870 912415 3137310 1579285 650108 1103204 6621394 4717479 1130438 1055474 1376219 1050521 1686126 3476841 1704561 1544022 1668267 1389493 androstenediol (3beta,17beta) monosulfate (2) 57410 1729584 158164 248093 390885 110171 200380 210793 361914 298795 295782 463798 534751 135104 414820 298973 800079 190384 411273 542367 541847 456916 246551 48577 2181524 283002 204726 515745 176015 301250 600068 535334 392638 433949 671331 737677 108997 297256 236817 639788 185823 385965 368762 164374 415917 231045 androsterone glucuronide 92571 305858 252234 686169 423967 169847 242553 283135 290851 286622 219284 586544 583743 498591 766761 729914 777180 518876 1273336 563142 1106123 647103 861914 59270 318325 472187 1136180 235679 326075 385918 554929 347686 314930 926526 455945 428312 894132 652520 481720 553533 1327239 503796 267271 535453 1073510 androsterone sulfate 353090 22999024 4872251 4201143 23920872 9093241 15774932 669328 16826892 8966520 1872380 11553809 7496376 12601449 7289139 1682345 8424573 19617840 18291436 12186883 17424956 18219680 6930075 219132 28174980 8356149 4010130 24300314 7156559 12169478 3406742 14462624 13488548 1437478 9981794 7945628 9199958 9178874 2728519 5571303 19589060 18744096 12953977 7114620 23642832 8729290 arachidate (20:0) 7116252 7570959 9156525 9617062 6266186 6974549 9652713 8686581 8129100 6811450 9994565 8089526 6736850 10930613 8480974 9544208 11336517 11361359 7987176 8178574 9444844 12640585 6862255 10588163 7083339 7931031 7083657 9560627 7890913 13831630 5582829 11870998 6957781 9480862 15719700 7587096 20800020 5600713 9930740 12091738 16084324 7349288 17922976 7069153 11236157 8339682 arachidonate (20:4n6) 123726280 137894048 85744064 158520064 76288088 52668536 104122080 137125344 120757216 88671472 118786992 112039688 60357792 58956032 55401828 96455032 150534048 77772272 68966648 100274320 98345800 148719904 55222296 75374752 159945856 52796552 172852416 112058128 38178048 161805808 145272192 165435072 113914128 106723768 161475744 56447496 104418000 57029132 112377760 178015440 128934280 90097112 192752352 74153168 167190256 133348240 behenate (22:0)* 3420693 3238283 4112629 4106521 4253917 4583190 5172328 4341331 4649505 4163581 6559414 5561132 3813294 5946366 6340298 3497561 7313321 6682173 3388550 3350228 5712806 8830695 2413201 4511613 3046995 4686205 2554063 3613018 3490531 5391766 2427801 7436334 4145957 4412401 6373388 4403081 4583519 2587893 5108749 2993899 7885548 3512984 7083815 4343158 5358463 2807699 benzoate 565266 580868 620035 1604799 580249 424298 473566 504213 487779 500321 1519385 551219 610404 559212 388645 1118419 649924 513775 659963 766810 498955 388633 607337 724606 477883 601714 728362 523812 458262 491966 630760 604687 461933 1829482 563092 511140 528790 607653 635293 1021637 458201 609190 857327 622058 451932 635582 beta-citrylglutamate 813378 191386 645677 601937 761817 292400 202890 347252 1330437 727357 235978 565377 1347907 763396 410726 397572 401013 863387 595282 638438 333675 276579 213830 339578 832229 321473 333857 742597 231984 174364 387432 362490 584583 277547 574131 479724 284376 208648 469443 363265 354237 511698 685164 307289 594145 319321 beta-hydroxyisovalerate 1228472 1090699 1468265 1254787 1501579 1012686 1045368 748820 1168336 1018019 1100766 1144361 1210583 517022 1371740 1202477 1666490 789351 2669614 2325113 1266990 731620 1279259 1666452 890915 1135535 1176315 1289993 797810 1243245 736277 1329283 700260 1082697 1281934 698620 1053668 839645 1312732 1510345 1275903 2151714 1638324 825899 676614 1120738 biliverdin 1106870 1005957 1327967 1397227 1958586 738708 1318337 864218 675412 1077680 756457 1513241 2014549 1805863 809539 2147736 1228466 1247041 1069332 1855146 2121370 3378281 1828209 1198455 1575889 890421 1177157 2323231 1373405 1098858 1210147 1454549 925244 955528 2026277 1825641 1827669 1695320 2086361 641812 1647616 1164942 1773784 1300930 3331534 1883816 caprate (10:0) 10297487 15123678 10013527 6222458 12279814 5317553 18549996 14458064 16911850 6434835 11350103 7381754 3980781 8772376 5378247 8540655 17370306 6377220 5836835 6572741 9505748 4641960 7682127 4542072 19673196 10224968 8145585 13643694 4559624 5329394 11257058 10715090 7636421 11115098 7651282 2945474 8303014 7128245 8010810 11895664 4652623 6206845 4688886 6016845 4369448 9098097 caproate (6:0) 908915 966101 734414 754220 766471 699784 940631 698694 1340589 635233 686503 746083 551167 728871 602720 802896 1303919 590682 719957 611954 738336 487914 649152 568992 688400 593945 731536 767626 862384 694491 844807 785385 639478 861661 1019348 707818 675116 515612 822137 1087460 822036 667550 604341 710008 673848 715983 caprylate (8:0) 2650746 3274714 2059820 1807555 1792174 1240971 2648795 2452196 2156163 1859648 2295324 1843622 1206864 3533644 1420763 2475054 3978569 1683132 1798915 1761261 2281933 1107452 1759580 1786122 3113757 1706157 2315554 2328136 1300948 1683713 2344104 2544067 1502212 3482461 2479988 1036246 2613018 1362678 2507395 4229061 1566855 1630552 2077756 1975834 1556539 1836890 catechol sulfate 42147188 4181439 12586216 10418241 11201305 19662660 5107344 10007824 4356048 13704421 41373848 12121923 28657878 10651519 8816058 14797914 23284140 6985811 6859861 7345114 18449996 13712956 6164831 24744478 5748792 12766994 10051716 35845512 12057234 4470757 7561677 8839624 12858768 15473733 16706948 11749952 7099713 10504916 21344042 18354144 13310404 14801434 21486872 23832042 11522757 3082494 C-glycosyltryptophan 475164 315573 307279 321587 316579 242640 245055 352394 327627 275397 258195 237472 309381 359673 492284 378396 344762 364179 579791 312164 412617 229504 278589 556358 447782 419383 236694 647582 466367 303206 372666 269713 261452 376844 303777 323617 281135 471360 286851 282572 253692 612971 334634 279500 405464 405861 chenodeoxycholate 14040742 3372004 3204139 3005913 3465564 3327509 3415722 6833874 4510292 3194225 3323872 2962858 3813265 7821898 4426811 4028662 927017 668288 2443485 5838619 3516790 2611264 15834496 1803870 2837359 3474069 3261668 1511336 4315539 4152347 6866910 1856743 2841674 4818237 6455395 6100341 5031120 3218697 2544305 3179134 6197971 4469970 2311597 cholate 21855720 269181 1174224 320146 470717 321269 150934 796461 303261 262658 170160 109009 320312 129749 92417 788155 55932 123604 189934 1769849 798270 3176147 286973 262869 163888 236448 5108915 95234 156867 359037 425557 92051 82162 238673 80502 1420273 4740443 73652 148802 690304 4675192 cholic acid glucuronide 1500504 126800 53056 45892 38509 19935 46846 250064 60672 482067 24762 50310 244610 160699 89089 171760 cinnamoylglycine 1823786 1036216 2824909 2942808 879517 3982033 750750 91624 306459 1615088 2089211 1738066 2654435 1812074 41760 825202 1502209 449307 150056 204300 27963 1253745 1430116 2247828 1846922 812163 2570841 612652 104102 2946798 3633986 983174 2091051 2470545 1187675 69693 2026892 379069 683533 523368 678623 117262 citalopram propionate* 254311 citrate 647015232 341331744 476794560 430816128 434023680 470307008 631523072 401435648 532721472 459651712 397120672 392518976 399792128 444029440 491196416 510174496 422914656 446137760 415846688 427270208 530273632 411468512 408719808 464696640 342849792 426732256 524412288 467022848 497196896 495644160 378536032 574260736 474581120 436631424 418418176 427630080 425237664 437848608 573309696 382614688 467658944 404136288 431886080 575025664 450021504 428347200 corticosterone 22058 44703 61232 89966 105941 43754 61709 37606 64561 56866 54307 21604 60927 42584 34501 16443 35257 55142 37122 82775 149830 123330 39343 111921 72346 33635 41453 81107 28044 cortisol 1461398 630528 1028933 1270677 338298 1645850 1658837 1119888 1762945 781869 1001310 1290941 1206113 1043016 1053583 506599 971863 1360049 1088480 990267 1211965 1000029 965646 1043031 851688 1256814 1179411 944653 1237455 1506075 763068 1762288 1372121 1398904 428212 1300684 942669 1073025 1348430 459688 1526258 1049976 974974 1354129 634606 879028 cortisone 161608 231606 423362 394695 82922 256148 276266 288949 242437 295821 203879 370928 585125 559028 451091 225540 403936 501921 269941 392337 585488 443371 615721 214369 350353 551674 339214 410645 521044 411640 379737 501060 499333 376807 393326 570181 469462 400106 253361 188860 442806 290481 447602 395226 426452 359339 dehydroisoandrosterone sulfate (DHEA-S) 6014633 40016016 11509475 15148365 20287464 12583689 18950954 16468283 22150336 14960672 18424188 47601844 33966160 25735828 14649804 15779230 23719088 24984300 23057240 22598572 36554796 23064036 19144954 3035530 47636056 14724713 10684636 32523720 15356798 18170282 28194592 22354958 22615264 21122926 64561320 37645068 19830512 19148812 20118160 16935208 19002280 25582564 21565740 25141586 20683894 12863960 delta-CEHC* 45273 35527 73726 28595 92967 126189 77729 148194 39888 28122 97924 41988 154362 80860 74840 60800 38034 23274 209358 34096 166473 27403 43594 204330 71245 188044 336053 161499 85384 111892 45197 52301 99058 54028 55963 125629 125676 38842 49592 28037 35787 175719 72953 86717 deoxycholate 19805230 4031754 3954022 4343528 3296477 2696098 2608939 2211160 4575070 3096882 712133 3678188 8506510 8383552 1633071 2616370 1244374 5553634 1935050 1571698 1673744 2143918 6476748 4411401 2850096 4227192 13676657 5378666 12232691 12500470 5616271 939226 741575 3406862 1802894 1847345 desmethylnaproxen 704810 76883 384859 2820395 450953 desmethylnaproxen sulfate 21991672 6487353 13990543 72208768 28592406 262928 dihomo-linoleate (20:2n6) 31208328 33641160 14717296 20987576 16922646 8278292 29530672 53028900 47644108 17384132 20744232 22060224 12831988 15398011 19949912 31014246 28602754 19645624 16634416 23559850 17041548 29579364 11274625 25489278 34852152 12903077 18962092 31252716 12349639 34141944 39915108 51739368 20766888 18359798 43654960 15706523 23056196 10670074 39744348 22379032 27926636 25537224 50955624 15436901 47865576 19327680 dihomo-linolenate (20:3n3 or n6) 36741648 49653612 21297744 35366996 28287032 14413831 35732788 61447160 49816584 25346976 32597340 36951308 23046172 16308834 16911404 39682312 44837960 27020658 22753060 42060520 25957672 42025992 17633020 37263452 52206744 14394326 31466830 43582260 12617184 49313236 62559728 64866104 27021728 30635636 53542908 23833024 31595968 17149072 42225224 48142820 37053896 29031278 74647640 18808536 44975432 32932264 docosadienoate (22:2n6) 743443 864007 551629 759274 594142 273248 923713 1181249 1366982 570220 573512 797887 640433 674899 819454 1007925 1038087 1080071 694454 851688 1178301 1443495 507303 1063145 984918 534054 555373 1168915 467913 1174047 915060 1591218 740075 490737 1521120 616758 975287 420114 1064049 957470 1141537 920626 1790142 719788 1791858 743797 docosadioate (C22-DC) 80009 210540 72209 126663 197085 187058 138400 311836 60367 90484 272047 215046 64108 275426 529926 226798 93681 429416 140486 47513 78520 527992 55096 176882 283321 154295 182935 135967 89414 169289 99030 79342 70167 255159 241660 169281 173661 152441 69527 695307 350409 147229 docosahexaenoate (DHA; 22:6n3) 95455976 57143408 49063064 47976616 21401772 17894204 82319624 180638656 57287568 67298512 39811256 92097560 28024428 19087452 14588402 43287336 52939268 24905624 22062080 26535188 58880324 40207880 26207806 75199992 53894760 28389974 53983108 37129288 17654114 96220208 168761216 141947616 61268756 31219856 145801376 41373300 36985540 16465698 41280308 44924752 39022648 28104896 57311256 35104200 40728416 63273640 docosapentaenoate (n3 DPA; 22:5n3) 37154324 18159958 11974688 14762166 10207506 4155242 15245820 82972352 23590508 19748104 8758530 20938866 6344777 6385008 3922020 14296659 18416572 6372357 6477756 18356176 9560206 13207078 7739408 14986907 18837664 5944052 15915070 16275806 4452108 14829086 68997152 31587346 15732291 8294045 32369266 7087970 7706774 3605179 16114563 15768302 8069250 5691541 35772852 5812757 19527588 13543578 docosapentaenoate (n6 DPA; 22:5n6) 14847783 9807079 18573540 6438626 3365764 11040371 13861586 12699042 12497244 5104133 4643202 5745624 11249205 12985672 11385512 10276549 10010139 12522790 9613045 6946328 9043251 16925764 6407398 14847328 12726704 3081471 22367008 18001304 5397199 12534897 20481292 6397794 10311170 5748592 9254839 12935301 21514504 15342945 12975583 10168894 9690960 15003567 docosatrienoate (22:3n3) 739944 461471 348326 640374 633854 652074 1061378 589014 495991 953252 451456 1378713 518779 965026 703073 1230925 976092 283420 670923 138949 758083 1235083 792930 485807 1290227 338387 docosatrienoate (22:3n6)* 1011090 632188 223635 180074 259193 584563 348566 288444 579444 2388475 824319 394792 1423741 439650 364335 367057 564856 592013 182877 67833 757195 1825824 730865 490029 5095281 135158 324929 dodecadienoate (12:2)* 2527219 3123720 2454515 2522812 1992935 1851021 4884064 4793975 2832255 2525568 2825649 2837910 1474560 1886313 2194293 3233317 3169631 1918837 991264 1921330 2614731 5465460 1963582 1043852 3544564 1560257 2674657 3233522 2069594 1884576 4534347 5129365 3226227 2580725 3495488 1646005 2075959 2093163 3133066 1037708 2537921 1417088 1780651 2851094 6143121 3830571 dodecanedioate (C12-DC) 344645 482091 493364 361798 298367 235035 996294 463560 278306 387034 157657 217082 293899 570644 343496 1385715 613893 853547 1062011 445476 1623208 400943 396586 478888 464163 398403 282359 543085 690148 234030 335542 213591 252954 362591 599690 488460 541912 311417 746615 491216 142922 807420 266498 869797 407414 694095 dopamine 3-O-sulfate 266625 186517 358294 580261 322635 311361 219556 428011 288523 724293 632714 221579 368033 1313605 286695 310240 571184 193436 558131 214554 572642 316752 332986 352993 263405 374652 947010 410391 769832 460473 459462 357575 700795 671772 303053 317858 404094 323956 296773 443779 226482 495630 191243 535899 436866 304811 EDTA 2022018688 2358860544 1982393088 2231519232 1804447232 1808273664 2111728384 1737270912 2301045760 1617560448 1694120960 2032510976 2033309696 1956963072 1769138176 1908004224 2008447488 1909953792 1984304512 2027616128 2202525440 1997675648 2428449280 1625833984 1928007680 1777556480 1924972032 1869030528 2229405952 1935607424 1639230208 1958270976 1620721920 1623752576 1862854016 2026350720 1862649856 1767007744 2162400768 1630132224 1842423296 1884473728 1979940608 2023485824 1833926016 1767998080 eicosanodioate (C20-DC) 442544 551960 331932 564571 883609 756195 151955 1083009 362656 270825 235154 229262 406688 919901 551170 681016 309298 2287661 1182294 368191 3392156 603149 281333 256160 252523 1214974 286372 807001 499518 374569 596410 405502 375424 433943 328996 461418 552014 1158207 1203070 487356 812214 1283985 365526 2406823 1403214 605620 eicosapentaenoate (EPA; 20:5n3) 15109076 10309293 8352166 12891948 5998773 3038608 7321905 54533036 5692731 14016266 5901179 16165086 4637103 3071020 1790460 7704176 10389104 4531622 3999813 10512424 7598241 6429751 4277948 12992354 9967872 3893433 13930371 7851693 2689400 9558178 47534284 16306145 12323219 4827096 31708064 5722937 4897516 2589207 5719500 10651504 4782917 3528170 14193847 4013278 6419364 11595950 eicosenoate (20:1) 55231956 40628312 21246052 24576944 22338604 15392466 30663178 61265156 59661080 25286040 27516656 22737460 24322244 30968220 33229292 45086768 39398336 30796906 23218660 42036524 40136348 38854384 14845669 66056292 45094528 19150456 22037956 48226620 28192608 36256504 39138908 69758408 33494376 28669966 48607988 21672492 52160572 14390639 71025008 30220248 46415624 33822872 91012976 22546208 50623460 24974766 epiandrosterone sulfate 240228 9013257 2624242 2966415 9085828 3574621 8741027 315581 4715256 4711978 714165 5267421 6270090 6379067 4805359 1150760 6372871 8181862 8850766 7833549 7903278 6491413 4447971 125105 9630913 3803404 2655025 8271300 3571550 6173863 1247018 4095703 5587255 1096823 4187440 6075945 5273034 4833385 2265222 5307872 8589077 11163662 8877602 2800988 7765348 4282320 erucate (22:1n9) 2222190 2398162 1917573 2175520 1513474 1529177 2794681 2400064 2886241 2004254 1813972 1784712 1981789 2277090 1665040 2542477 3814969 2528180 1612137 2284079 3484499 3477778 988235 19515152 2411779 2106318 1581133 2991092 1955255 3571074 2870029 8310738 2307568 1707694 2933314 2202726 4586039 735887 2734727 2508967 3306818 2162502 5289040 2789873 2767412 1714390 etiocholanolone glucuronide 73964 391577 257899 658036 201246 171662 140407 207319 229720 130354 390494 329115 357656 594330 274130 303811 873673 197240 441481 386547 388721 109752 260639 546551 432717 641101 395872 232820 312415 428878 373892 169531 612398 535684 555543 714910 253587 229472 443284 231513 948266 408835 1482082 244237 268722 eugenol sulfate 4585305 20978 54901 264955 43637 979080 41129 149172 36355 23187 283255 440737 26815 632318 128953 1783457 668477 5198752 170404 182493 47172 196991 75645 63614 188779 126651 86195 219805 144616 499248 236099 36182 130683 194564 188160 294409 90483 flavin adenine dinucleotide (FAD) 43451 39796 47033 62271 36109 17844 41824 12486 46166 41389 27304 44980 47820 35360 32243 23703 51630 62823 47138 31857 24163 36584 53886 21388 46856 51494 17621 42324 31789 38740 42227 20173 29958 24940 33248 30735 47192 16522 35318 25732 gamma-CEHC 320541 303681 340964 194616 594137 1207975 389364 618937 115315 421090 157917 503877 276552 512067 132828 677266 311479 278885 212813 179618 1805302 431572 468342 484694 289281 610422 267268 704045 1717635 721568 224327 690299 434139 198983 414508 380606 366311 536917 595227 275275 276952 150601 353287 758159 181299 456981 gamma-CEHC glucuronide* 38587 25489 32556 54619 108304 25686 77752 37300 67246 38326 81080 27610 183520 55391 19579 86235 54378 135521 47022 50651 32774 40137 32395 76511 74782 21851 29120 112829 58998 glucuronide of C10H18O2 (7)* 74022 50061 118668 81961 29169 68404 35763 45215 45035 129239 72745 516697 119071 33640 51790 66828 46595 960704 115658 52079 38812 65853 452275 52412 960812 glucuronide of piperine metabolite C17H21NO3 (3)* 72937 107578 100630 167725 71870 115171 96970 408212 43534 436143 70567 1664690 137901 617116 303194 341386 266721 306994 73872 378662 44103 100775 34947 30132 116597 207882 66911 73583 358575 287640 66212 72634 593079 166230 42093 404313 897625 187454 197449 151367 271115 glucuronide of piperine metabolite C17H21NO3 (4)* 233552 359594 446904 717492 272919 395158 388836 73939 65282 2444034 200088 1427875 140669 5624695 553700 2004559 1093834 1239326 1074526 1541609 365997 1909683 248591 507255 178026 162178 566264 761562 197886 97927 245429 1369432 1138381 314582 320213 3338191 474287 239771 1489111 3260702 781630 679588 654918 580976 glucuronide of piperine metabolite C17H21NO3 (5)* 86780 108019 127552 197544 77444 119013 112293 516464 40734 571346 70938 1142449 138301 795090 264612 375539 259227 266884 97461 419245 36825 102754 28696 39984 144331 203836 83191 88928 438850 256310 55624 56412 724032 109552 54673 442573 786638 163222 193726 113675 190723 glycerol 13144934 9374197 5457153 5203474 5836719 1866759 3696417 23578804 10566325 4917181 2758538 3219212 3274867 3631541 3702311 7548889 5873638 3541042 6008044 7115496 4965916 3803251 3308227 11585956 6452723 6505369 5699258 8856959 3487948 6126312 12249319 7361976 5422092 11640742 8299758 4072341 3034239 4570119 4053047 6851409 4219311 4490613 8397239 3424757 6318522 4549678 glycine conjugate of C10H12O2* 40836 60820 27260 45027 142714 55467 70146 39912 19702 83863 82396 120955 51012 41934 151896 16081 73418 24541 75412 70438 170462 71906 29531 56225 69254 41088 192443 82788 49877 36513 97085 51968 79126 77660 110781 24311 92466 glycine conjugate of C10H14O2 (1)* 92288 209377 372137 177467 271183 1174315 536951 593174 96953 118928 358702 716080 247032 615732 623605 394915 916290 409109 180770 246910 949765 210901 629700 114868 453230 438605 116842 1114483 695370 172156 656443 510268 412737 356143 499201 354302 211480 557373 326734 89483 420058 272366 137291 1194499 246462 779558 glyco-beta-muricholate** 743072 362110 55496 649003 44508 102176 91453 66639 671391 87380 53696 550218 91197 43779 21604 100320 113824 123296 694720 48922 50309 225912 354067 118908 112068 212485 212175 179238 231141 1329201 170402 82891 227403 79221 glycochenodeoxycholate 8072313 3226753 1092727 2663971 2973941 3044402 3552288 3049566 2900012 9209157 8215039 2300489 7216360 446598 826460 28691504 1182299 1403503 1714159 1653607 2382364 6602531 3938510 3306029 1659848 1203817 2605038 1631331 3362025 8347763 2277093 1006421 14211666 2748193 398897 7985970 413654 464354 48281500 6051723 930912 3249244 7137999 1829408 3560226 963822 glycochenodeoxycholate glucuronide (1) 736973 251203 287423 581719 915529 796498 259009 474728 418892 687325 340850 209049 399904 607766 343653 916205 771147 632538 1955130 263384 4227215 644636 493209 276331 297760 236912 663321 900435 341860 478394 381766 1663391 258992 68384 377679 408475 693293 1550276 1091276 123420 4352142 411914 2800837 162135 809236 glycochenodeoxycholate sulfate 439976 3790836 196879 302308 685270 722846 428913 719545 603924 268802 997973 637061 1121875 2334420 144057 579080 212258 532949 320822 1042752 717140 214839 1437066 4359240 497216 181661 418284 1234772 994194 1055188 1175389 1343449 361259 446995 469299 658579 524063 1988816 614536 1035760 429673 1385003 391960 1119565 glycocholate 1155571 637142 87126 603952 1152705 540054 636823 853079 894016 7866439 2394691 608296 2349282 180924 286878 24653934 705664 224038 302392 624092 860086 7412587 1865866 821115 568390 271208 275178 728690 852984 1944697 729775 783545 11691370 702155 137193 2243471 70673 191088 46357792 1883158 150995 1252109 1635664 637889 728721 307187 glycocholenate sulfate* 6674546 6990826 6704251 3543108 4439131 5924993 1454426 4927075 5800035 5127683 1504036 1457556 5151158 5342704 6540521 6005009 5193725 4420773 2937254 4204904 9179929 8935019 7521189 7190851 7932988 5907318 2927882 7368274 5972549 2801418 5051330 6864483 7958126 3352768 2581532 4863527 4142882 10027779 8764852 4515037 4361632 3182466 5065941 8215933 7041763 8882045 glycodeoxycholate 2676937 1077337 1054525 6995348 3008624 5408078 1842285 952146 2913213 12123163 9445389 653564 1816669 273135 1186006 57620700 4643233 1071330 519722 1440671 815375 7428290 3898164 1996733 808641 1073322 3868819 1144624 5812304 8628761 1549477 1129815 17739500 3720981 217273 2002687 193197 1685283 63311944 13106994 601250 1840794 4137829 1039154 2023906 1091235 glycodeoxycholate sulfate 199697 1641666 434637 2202595 1539770 8188308 1737576 399526 2634375 1990926 719711 349690 397022 2652342 785975 1712213 1989317 826919 344996 1609275 1129264 1602093 2016124 2422582 897080 1344726 792409 7464693 1670389 1488499 2924705 3144901 845496 324978 438213 1013244 1759662 9144973 3338290 118162 1477040 451006 5304115 464693 1451658 glycohyocholate 34208 148989 164380 124745 75371 93905 40381 176910 45503 47914 76559 16484 69121 46458 106231 46853 57737 138586 88662 58344 209478 47023 134038 151059 60536 50297 91324 62644 29319 58559 glycolithocholate sulfate* 2929263 6882699 2922995 13112123 2608629 16643918 6186327 530689 5044643 6258594 10591643 5460377 5701488 11886901 2623366 6997812 12534236 3902974 2514092 1797522 1102600 7494771 7192201 13321025 13336062 2243632 6651510 2956002 13179470 4166807 2826300 7114357 18862064 3859452 2188103 7800826 10652577 11610509 16093939 8583611 1292723 2704669 1955036 6024151 4189358 6728940 glycoursodeoxycholate 481321 200789 228619 276037 385624 476961 635254 1831661 449477 473732 782159 358258 228807 66436 275899 2945153 333488 894566 64295 248093 1204026 699284 845286 364139 83523 114883 290379 94633 486396 2526469 2727896 264261 1301859 205675 71208 357324 31125 221849 4734831 478315 112866 379360 704448 865486 314467 138844 guaiacol sulfate 3411427 969721 2553692 1883933 2926480 4961596 1055433 2909612 452570 2222059 5212953 1524452 7062731 2488428 2072632 1116297 5667110 1675709 2613781 1323418 3758519 1949280 1979055 3479608 1408506 3612155 1939499 10236426 3673271 1708760 2749281 1553118 2801016 2637307 5263172 3629067 1970804 2535476 1474530 4644508 2737780 8180173 4492775 2196519 1800518 1454151 hexadecadienoate (16:2n6) 9790190 13329510 7922359 7363731 4072295 1812683 7693505 30135042 11845079 6535423 6105052 3892008 4089843 4772674 2342671 12959236 9174262 5182138 6194090 4131896 11580936 5024811 2006871 8102144 11949420 5753649 9526977 5838081 4085197 5948144 22112128 12874381 7265127 7297426 5979046 2317600 2372113 1558172 4755528 9883039 3160508 6664010 5482943 3738690 13455770 10066090 hexadecanedioate (C16-DC) 467819 711625 491081 476931 259008 330396 254780 747010 340311 416169 110348 209493 487461 965905 185250 768016 856873 2782797 6881841 799377 16021380 923424 470598 634317 999342 987767 295218 830473 929545 275734 895698 459547 658755 353271 533987 589992 596414 236023 398737 552269 303001 6666757 618107 5536319 843630 486073 hexadecenedioate (C16:1-DC)* 192070 353817 235442 316126 292303 321581 85082 409044 94872 195626 94879 64474 296908 650495 177340 443798 387836 2224076 4008427 375694 8915132 507915 311924 310326 492460 452081 174453 790640 608284 200939 603222 325586 313300 225108 166336 360123 318274 258044 297178 360346 427015 3332458 223218 2529286 479613 469840 hexanoylglutamine 207846 145550 196705 97734 124084 110069 108218 291608 200622 152383 49839 38344 92237 284821 222647 558147 261693 57726 77892 242981 83816 192504 237161 1253233 188653 83898 104539 327327 267731 51996 230712 223499 330906 252238 146244 85469 240875 49179 175273 102923 95454 196921 137055 113527 197232 301710 hexanoylglycine 125913 195969 69296 84610 57471 38345 80687 72291 50346 49398 44143 132706 74914 57876 54532 67766 83203 43988 402799 280589 57085 65425 43111 33538 51059 80374 57698 127919 108034 45484 52994 42755 27161 15093 34923 102412 48403 hippurate 128891528 9096929 37988484 37436828 118391904 23033468 10099729 23210044 8928372 37581196 64528920 29691360 87172224 22206940 7726224 83113912 42817628 5053032 20739128 30278178 9335198 13686978 15474912 74644376 12372316 54132532 25007584 161752384 37138456 19682360 10739094 37011240 41738644 25889090 46396640 51977120 20513742 27708928 44488620 37029560 9377195 55535836 54485068 27828938 4618890 14157450 homovanillate (HVA) 75596 53855 53482 103716 75611 57456 63695 47746 59687 100424 71366 49761 66755 65057 91553 74822 33839 61735 57454 123979 53626 95259 55061 77769 113281 60987 75023 152571 99441 118606 180458 46377 90761 47888 80106 53790 85349 69957 137567 hydrochlorothiazide 793440 701406 720433 hydroquinone sulfate 498808 24224 149553 341635 210976 104260 27376 82564 36089 200399 620994 55198 52566 86290 131896 51668 33007 130401 263398 28325 336934 322875 241626 133702 15382 169863 71681 104568 227606 39709 55088 34376 119083 188397 70940 52520 34683 545803 172614 51208 90854 75185 185325 236833 131145 241564 hydroxybupropion 15130797 14288370 hydroxy-CMPF* 66953944 11660473 23585304 48919628 6096006 28539856 20689376 113718240 5416710 73611120 4810511 88814152 18631082 18409508 9298281 8043297 25366428 3218600 4095527 598602 2377977 15706620 58030488 11748381 19398004 36352232 7024571 34119076 18311836 118575104 9579710 55688536 5400351 108908072 23560808 9387243 9509382 9952805 18646748 1273493 5384928 352999 1469424 20390394 hyocholate 290369 62746 89538 70983 63872 175117 97098 32748 31723 90252 168105 139855 48648 192071 76891 42186 180548 179130 95292 188237 53903 88660 44652 133279 433413 53483 98375 98154 78516 32936 28922 109378 238458 103537 46089 60865 388618 104575 hypoxanthine 1942508 2662999 2770977 1396995 2434324 1105723 1601284 2189251 2314800 1557367 1278337 2182491 2505394 1947510 1490950 2932930 3589427 2690081 2880012 2477181 2758656 822467 2264464 1723895 2348449 1813902 1264748 3618401 2454867 1635407 2557530 2208450 1847832 882559 2963767 3120694 2663193 1740415 2398248 1408301 1792547 2405093 2891933 1265873 2524179 1644772 ibuprofen 59031 139042 738798 605590 67170 2968962 290817 64935 69513392 2249467 97631 50319488 1232293 743572 446666 77131 1028220 506795 36662 4412655 2940105 65944 849600 563472 118097 722516 93540 42436 16205 ibuprofen acyl glucuronide 99066 4008308 2141603 26419 220709 75120 indole-3-carboxylate 49572 41233 42846 53908 51355 14558 36339 31365 34656 41464 24443 49740 60069 32521 44218 66610 55291 39643 35682 93329 52622 55389 38836 18142 23916 30974 51540 24249 46701 22676 69471 indoleacetate 2105287 1093671 2252886 4532194 2324585 4366133 1934860 2362562 1990825 986726 3070964 1995030 2131565 2867191 2641856 2327730 1887504 1182838 2688161 1628396 5477546 3366812 3195013 2401370 923067 1873048 1212944 2149070 3241080 2178950 2493240 3171626 1036470 3442696 1915344 1208107 1666328 1982518 1915769 1705537 2367402 3486163 2180055 4838243 2089842 3348981 indolelactate 9300841 6820847 8638304 5397262 8149098 4223897 4317762 4163993 4689987 9513362 8887425 8362276 12694773 5925501 7840149 7497954 8279621 9841160 15186045 5814718 20300972 5877729 5963304 9422442 8820566 6913855 4107700 7654626 5163615 3054794 6255341 9597811 6107442 8743988 7904816 9973507 4337856 12228737 8629810 9266962 10950281 13805967 6347472 11115953 4887264 6728393 indolepropionate 1830125 738619 2305192 4489857 840072 2164461 688007 611641 1728219 17840190 3377538 3834903 5004811 2063444 1958370 4141262 1786260 4856614 809116 1375851 2349058 8044793 1194122 2357273 3261704 1518195 1682875 963006 8544654 1069402 446498 962271 11116301 1681179 1629222 4105555 709014 1878143 4057216 1600091 1496504 1582011 957238 5175208 5021036 746746 inosine 69559 49133 75157 67085 80270 58692 13407 77913 94838 96443 30975 100925 144688 95299 67402 53804 102737 115568 65295 65382 65521 40046 53537 26687 62216 63104 22049 182875 90833 52831 65101 71947 130306 27934 124003 76512 62027 56753 76559 48269 49125 90776 75542 47843 136067 84001 isobutyrylglycine 102750 178812 192398 251007 54475 47302 113468 58478 106676 147707 79334 117016 123022 55794 84577 144474 50944 79784 187361 84177 86147 200908 56603 124270 100841 57420 254800 95191 137655 112520 211827 195031 97291 123770 112693 isoleucylglycine 197458 180380 57247 186580 144997 76408 110978 137201 145358 174002 184380 39951 127099 124869 60104 76951 125663 141665 110865 99396 57798 108331 124138 70057 130946 129429 144591 75725 56239 134626 56437 82282 115962 isoursodeoxycholate 194629 142613 794193 304013 586954 263084 1958628 16552928 233300 988803 204363 220447 258635 382298 1318380 1290786 486158 8583435 189941 171286 950864 1556307 711520 134046 137888 262778 136035 211639 705225 1962878 8350551 863119 4128531 503916 586912 259437 257228 2740773 3224545 579911 297900 460107 196612 664227 954456 365186 isovalerate (i5:0) 821106 249718 449929 730010 506879 295518 490772 531824 521622 525291 649011 849821 536013 936223 365442 1119670 701171 1040391 1150341 362553 1391140 878736 582670 417226 400659 303145 525000 470941 1194464 373333 494339 859738 1753663 1574144 480264 1301255 1040630 800160 312008 643750 isovalerylglycine 149613 263298 378314 77099 131913 100908 216744 218143 100410 155331 176566 183430 315482 159449 233152 142088 202701 45796 155777 54982 112358 191910 204058 248095 282760 157201 266119 83414 247999 113658 268510 217280 492401 13586 251959 80502 183304 141581 kynurenate 859909 646553 728712 638085 516738 318115 470738 822838 633061 535527 587364 488167 1034423 710572 920399 876984 661969 579687 1412844 630694 2311917 371367 586651 853589 890883 841678 565054 657608 512429 548906 941636 929722 481391 628734 546907 1277618 738510 1069503 678582 655022 551380 2227954 691139 972698 537177 930492 laurate (12:0) 57333344 87752184 57995668 35450276 51038936 14324586 131713104 97105080 69884152 50757616 32804038 33610568 21516272 30961304 29459796 118946672 72701472 30360618 23011692 31161720 35609428 26134956 61267476 35590328 71053824 45938732 34095624 76105928 18326044 33841088 68638648 43754344 54298576 45696740 70660160 22686966 40260692 27551610 148628560 49279392 28239748 27714816 34597832 28390092 37263860 66876868 linoleate (18:2n6) 2169591552 2720472320 1500459904 1822359552 1666795648 759989760 1938312832 4147164928 2853637120 1731039616 1507253120 1758644480 851670976 1165286912 1142368768 2319591936 1933726976 1308945920 1233091840 1576696320 2268483584 2268995584 720520000 1503843968 2648555008 1097927936 1809601408 2592424704 895167232 2488515328 3564264960 3203904512 1906105728 1792879872 3239201024 933428352 1832582784 758334784 2529118464 1803206656 2100836736 1503059584 3040436480 1555205120 2679824640 1315378304 linolenate [alpha or gamma; (18:3n3 or 6)] 126043544 258836352 130344576 149961920 125762128 72396384 163828512 428042976 171907648 133807904 110745280 135567776 62609560 70260032 56889008 186262160 150297360 79969624 87789304 125913440 201722096 141995040 48327320 120046016 225279104 83341232 173011728 209730176 62213644 189352608 294709792 230456736 120316968 130356416 292724256 83414720 100874608 49126504 160880480 136247664 116860160 79193152 202448304 131001904 175170880 81593296 lithocholate sulfate (1) 413977 210276 432744 323335 1716102 215910 549134 185876 327596 1192756 612841 139739 690672 1242071 375846 802381 2470102 2065016 734353 196811 142575 165915 1037740 752336 923117 508985 170529 1025048 959456 845322 496294 775919 2352088 895815 429659 807783 1824876 1420017 1365588 1187043 792044 888986 247784 715829 438667 387599 lithocholic acid sulfate (2) 533395 161504 69439 31431 44330 82785 99322 46136 35085 64467 72076 134353 134110 94404 53118 35934 415175 65388 53205 1138085 41759 129661 138945 31866 350109 556151 61989 271418 363658 27537 malate 20911868 14650554 22785468 15991667 18434596 15522693 23045426 22658832 18682716 18142780 17302696 18787858 18434166 19111184 18659284 28128894 18415644 15222441 17327548 16805020 25830494 15304773 21774912 16615859 16715297 17125240 16450461 24105640 14907255 22464252 19716936 17857248 20557352 22551404 20497998 20646084 19121454 18008864 28841260 17346820 14175451 14717717 18318732 26273844 19909140 25656610 maltotriose 958980 1250306 676101 649174 927486 1174012 1575990 1823635 843834 482658 104212 1028667 1218293 855763 731396 1075897 392130 1133855 423287 margarate (17:0) 36319452 54158432 37376520 41249832 27920256 18366784 43974508 71409344 63794928 29846456 33659612 27735230 21557056 36436380 33027202 57732048 42803108 40029440 45192428 42870344 45297800 36174600 35121184 32663216 48419876 43553728 33263128 57365152 29396584 69626880 51256848 63909276 30540856 37214220 60715864 28146624 48144384 21082940 59777316 44265784 55638792 54943064 93533472 32753050 58559024 40893892 methyl glucopyranoside (alpha + beta) 1357144 1504831 378932 375483 203253 373980 2912613 373688 89160 827063 425221 265895 217132 310078 110393 266823 522992 100081 730069 278155 874084 506127 42031 716172 1532381 655689 489032 140755 1138639 345127 783150 230868 602914 176632 355323 491389 313655 361405 333930 627850 548267 3537149 505153 492011 685812 methyl-4-hydroxybenzoate sulfate 2748748 2116475 12892741 457049 602979 7965605 1210948 4994058 2260179 349851 819462 52975 2017740 89897 59713 3074174 14735457 62071 143642 158579 52419 145179 19196264 8268680 1541851 6249522 822848 2414834 11772290 2143179 2554008 9710104 86807 2933195 7484818 12530590 737871 841816 738475 7799219 88458 259058 196532 217981 603378 1709128 myristate (14:0) 403457696 474782784 302471200 202598880 246174416 65534344 279721472 652083328 406626848 215209952 184362288 195713408 134123384 154635104 106406632 514581280 250802496 190537936 259793536 330135712 291740512 139271712 191327712 236425952 410727968 219406608 250894864 393900736 83025584 320574240 388797152 406014400 204418656 257896864 369525632 125320416 267241360 107566488 499812128 395345472 269944640 231458416 609636160 169326384 165317248 269605248 myristoleate (14:1n5) 80138160 145656624 44090368 36160000 62379936 10046978 59846044 167006640 80200768 39952416 35640120 20031614 15867701 30454692 24457972 48061288 58612632 24866172 33658012 58783792 29269320 12782548 31742848 48746504 126745136 38782676 51808064 94975208 20183000 36044728 121269912 70605600 48171744 55292776 31531352 16533766 34322376 17561000 49126872 55114524 24780978 35231872 56595436 21891424 25062578 57163928 N1-Methyl-2-pyridone-5-carboxamide 6801043 7189903 9335306 13715303 12952065 7245737 7344929 9002787 8997911 10897379 7510103 16643986 8098165 7979082 10110716 10981658 17238320 10422341 13661473 10685295 13515863 7831836 6562671 6029212 9371396 10842595 9474650 10226672 8767037 8820882 9045097 11298099 10444408 9480978 13077547 10226000 7278816 7882751 7321963 22881208 9193161 22205664 6396885 6533389 4590713 18803924 N2,N5-diacetylornithine 113461 83936 154421 101926 61019 70972 38789 39219 26839 203164 110040 63198 143156 79891 53022 60140 190311 19048 66898 114787 36941 58122 87268 152224 98149 148372 53235 65060 202463 73058 76273 37089 202482 204496 111672 75554 205448 96649 68757 261412 76531 92593 38640 61163 26291 N4-acetylcytidine 163397 93098 86930 98039 262628 85524 147923 115629 195645 80255 173452 122647 82805 204585 100873 192991 160553 97657 214804 155228 301472 95658 180235 78677 102853 110725 83150 396183 87690 65899 142156 119674 117700 121371 100660 100103 120394 137937 140622 89903 138694 240803 165624 331547 88554 182886 N6-acetyllysine 445222 349187 383342 403409 370877 370136 256671 345553 241132 259954 231632 287744 368528 345866 368412 440487 354817 299885 511801 282201 500731 334743 379432 674389 411161 461820 300652 547338 650826 366427 485407 362506 242946 373712 291309 410057 339240 401659 378442 291812 276118 669178 333444 329892 400965 511324 N6-carbamoylthreonyladenosine 146756 111009 79270 92903 109905 77529 62276 118609 68567 76828 139731 65100 101333 144017 93321 154727 96792 95993 179534 97549 151615 70779 71815 144992 127352 106820 62285 199613 120559 92840 108384 122848 78967 122186 84901 118260 119599 102262 118154 90265 91371 226834 96067 125535 107082 142347 N6-succinyladenosine 87459 40495 48932 43578 49176 50477 77083 44577 52524 45233 41854 81780 43090 54659 71961 272694 59868 74554 67614 63333 76209 60408 45665 43576 57141 65713 47835 65732 79843 55137 47371 38525 57537 56252 46440 48146 222208 57468 51755 35818 61957 N-acetyl-2-aminooctanoate* 340912 275800 565386 218064 395212 559858 170613 356217 86181 512292 839441 531586 372622 1699144 712839 455351 303935 628684 200460 302895 631407 360909 901551 357034 303336 702431 158866 465443 803136 229532 242018 190259 615966 955822 1029713 425045 362995 893373 769750 200347 1183059 246241 287332 917028 405241 729611 N-acetylaspartate (NAA) 2507223 2178133 2681337 2436211 2371582 2326478 2421664 2343525 2132499 2501691 2412551 1948655 2143414 2403511 1762929 2832052 1979941 778404 1787961 2227617 2151666 1827214 2093163 2147239 2062945 1986696 2856780 1972505 2377332 2492927 2268082 2140941 2535299 2282467 2075361 2084087 2252641 2138036 3074950 2168843 2546114 1730948 2247778 2805684 2001422 2529470 N-acetyl-beta-alanine 425579 412163 459508 401234 370675 505532 228240 384946 311187 383733 354821 516352 420661 352904 267346 579257 311066 324666 475656 395494 438909 302784 476603 270264 364351 358859 317170 388417 339007 293753 251007 305553 343455 381990 541420 216333 382454 376059 574824 382263 388573 719886 337540 308927 329322 706506 N-acetylcitrulline 103965 37726 372867 47924 242155 103795 42641 75814 215339 122518 209693 158525 36168 67964 237652 72570 98207 157224 108792 86363 325244 131163 247934 51345 66208 93219 68471 24181 100188 217026 157344 105633 60186 43201 151482 124217 73630 85214 40878 58381 N-acetylhistidine 115799 97358 121717 74422 77565 76806 69520 109829 54404 124157 70685 85156 117116 98300 128999 124501 154977 61058 76028 110347 144167 116078 125822 170867 118242 85598 89250 78977 110902 57339 60705 106752 178890 100757 80470 101921 82619 131124 101604 98317 96132 85458 84339 103564 97849 98597 N-acetylisoleucine 89027 50238 56560 68208 65886 45296 80622 45985 45904 80391 116199 99578 81893 46488 85532 44288 155116 130608 73974 66851 31554 75866 78069 57843 75867 82833 65024 90988 72513 94752 72330 71425 73791 50577 51003 96978 N-acetylkynurenine (2) 10819 91542 24683 89821 73724 125245 40153 60331 80790 76529 107134 51828 111172 17730 26814 37896 154008 144253 29616 60145 36776 28699 48510 N-acetylleucine 70769 48891 119597 77505 44630 57858 48302 63466 46539 106816 115820 83361 89620 71605 113466 74874 69726 129248 105601 145436 63082 161120 142546 48101 121982 58142 76018 92800 57121 70594 79498 69160 126978 103993 127203 74255 74523 68075 62202 92003 86085 81726 86730 72220 85850 N-acetylmethionine 608826 488039 647491 486522 476626 374789 418648 555785 417383 467350 382970 407757 506422 590741 517966 684211 429233 566059 997063 513562 816728 321563 535816 815128 613800 675563 386974 583006 698448 528049 454862 437849 499163 559730 519519 507543 499859 681923 565937 387538 540303 663568 574661 614692 513083 637154 N-acetylphenylalanine 109546 101630 244992 81865 117157 109241 53500 121104 70043 155889 164635 164611 196410 152830 158632 418044 96499 103200 189546 196794 154590 122093 250370 193213 126316 276516 74120 153025 233937 110729 107934 124831 196951 222652 292493 167809 145069 176917 204746 95056 124006 169663 178242 107791 110248 178470 N-acetyltaurine 904476 65713 692295 108267 615250 396543 592225 418728 614939 396535 174326 609139 670947 237017 135585 484405 114286 73085 1196575 459888 704774 571732 779173 287242 157895 180664 374793 227665 170970 110514 114810 588202 434032 147503 89661 84851 190986 198145 549026 77745 314797 383459 581494 695895 168870 347297 N-acetyltryptophan 56036 71608 98274 56591 64592 39082 27197 86998 24601 65474 38333 100048 164836 145101 139131 225655 111166 52533 112492 129909 44532 73684 247817 116737 53206 130228 29006 102933 89103 55576 75197 41588 81168 48116 132526 175302 81821 165846 117593 45250 83816 102914 133958 39578 71123 115219 N-acetyltyrosine 65243 75858 121193 70188 86861 79641 99651 78552 120161 126987 91363 134668 96498 189383 69442 76999 107648 89873 96562 109239 169721 46424 122179 100448 67347 100270 57732 103771 136602 213622 119039 127162 159249 110514 62102 109560 114314 74748 73829 119433 N-acetylvaline 284162 224113 282868 175745 208796 182460 192066 232031 141831 200940 188794 187580 247166 231771 232402 250120 180894 235919 462221 233742 287454 179399 288157 387147 210201 229015 227740 245692 272843 320510 247825 216657 168909 279598 192657 273968 220272 275746 256212 202195 199973 343178 237468 214434 205571 237472 naproxen 114815272 18235238 69930144 264261952 94887408 635136 N-delta-acetylornithine 2042263 1421307 852768 1627293 992352 587215 1157675 1448325 1065891 1093768 480413 498780 1751524 1190508 600319 984971 2714651 1440604 3488094 1408435 2552974 1667299 915343 1845759 2077786 647305 1517228 1162555 1268208 1009435 2098891 1153702 1592327 689191 587427 1511776 3006607 1343880 1631188 2260906 1902206 2926404 1362008 1671034 1648587 798644 nervonate (24:1n9)* 12948164 8661191 9133624 9154897 9464121 9723815 9314152 8252744 9419255 7618806 6019839 10499500 11584063 11457371 10704279 10219008 11751470 11566279 8954453 9584881 17446644 29811872 3601995 20443388 8836897 10299908 5425271 17258194 8846956 9918261 9203653 18095750 10066268 7294032 15406819 13668954 7991213 7685364 11420180 5439076 13195920 10443344 21018094 11603664 21365400 10602224 N-formylmethionine 1599719 1907120 1751208 1736302 1233172 1252457 1294748 1644305 1075877 1331453 1592140 1345820 1746296 2033967 2158606 1858821 1648866 1426430 2410833 1664880 2422436 1018032 1864654 2354802 2483170 2051105 1433691 2149420 2234266 1864655 2012857 1824464 1511142 2287811 1710175 1867859 2162850 2184971 1641449 1438505 1534618 2327124 1715834 1819064 1483709 2155396 nisinate (24:6n3) 1285007 364352 2783430 1930495 4007356 524910 1284482 225432 1233680 1660527 1232405 N-oleoylserine 341471 131772 119370 139959 196338 226832 261231 197892 198536 110336 135373 169938 95177 152163 81969 144876 97397 125599 222850 196059 109181 181667 155463 74846 130169 100937 148954 142316 157370 179074 124686 73505 99296 383835 77844 95355 164481 222111 229580 160028 157274 N-oleoyltaurine 155632 149888 195364 275219 242042 539441 310999 342810 248891 208102 213000 156268 207995 82842 370909 221995 101045 185933 202937 385685 349423 181874 93932 185824 89222 173345 342472 187485 341121 172483 285116 178393 455376 143847 360556 214951 144759 265934 192434 255656 nonadecanoate (19:0) 2320261 2411247 2559271 3241673 1776121 1702256 3449353 3230587 3556488 2021610 2441817 2203012 2046161 2379267 2316279 2611497 2399060 2699811 3054595 2528988 3268854 3735604 2473421 1957374 2575152 2291081 2574081 3276449 2323075 4795880 1924776 4372738 2495776 2697602 3898545 1939369 4782718 1649772 3058232 3468467 4461464 2903594 4953397 1907587 4303054 2185177 N-palmitoylglycine 387876 359981 286500 224144 240447 212823 324628 287879 391996 166070 155201 410356 181315 286987 167195 273860 145139 244285 201455 238530 307448 348815 195208 139088 342669 242736 198973 177640 189034 210767 206469 278702 156348 180526 478251 214058 329691 167873 338946 219087 356338 179640 392603 274702 235496 177906 N-palmitoyltaurine 128206 180234 73264 329186 156589 244943 122944 121054 85935 392731 117837 83719 87395 273177 156947 203471 178734 82459 340161 100502 216171 154553 282784 193738 59853 147586 87160 222446 N-stearoyltaurine 145221 81226 121712 134174 118808 71059 261239 57950 237812 87816 174374 126664 92905 44253 164163 133065 136954 101761 124370 117334 112967 140624 94094 106649 103058 100922 148100 92220 197768 81781 178576 127068 77561 288875 55208 167523 65534 166965 114906 100582 98331 169114 118965 95179 113646 o-cresol sulfate 63727 73421 49857 44316 62484 19250 74533 55441 48477 187632 137185 69250 80806 144552 78678 290841 48234 205528 253992 666349 13986 183729 19532 63466 181764 136088 43286 42514 98504 33041 121890 175371 146273 108931 105704 50513 103125 570298 110800 62556 138279 octadecadienedioate (C18:2-DC)* 633739 740355 471068 672871 378420 1304901 890914 630876 232244 578771 103291 515030 3577828 1470212 135526 1009286 596939 2511197 2695420 593370 12059832 1466348 284595 2109329 647298 649707 629860 1655396 185963 791746 971323 824822 1174392 930188 509697 1071499 453727 1411340 229167 3693006 528226 6684615 2048997 1138116 octadecanedioate (C18-DC) 948427 750858 495610 727274 608635 719070 784721 629007 1010053 390077 622721 758998 560665 1540628 622678 794443 1128435 2854273 2146615 861716 7459677 856366 443732 1253054 778774 1209167 454696 926041 907127 432742 751337 680366 603650 510371 1107875 759306 1512708 405714 1191751 861459 536956 3195220 688615 3795917 1100713 706321 octadecenedioate (C18:1-DC)* 5341359 3562282 2954287 4617881 3789238 12564237 3425855 3739581 4332584 2904210 1266078 3573449 3212100 5026760 1995406 3073079 3338901 8136004 9285965 3216343 54011760 5436447 2162312 6748777 2842839 4034962 1862850 4446909 8302255 1224114 4274296 2716612 4354706 2760826 3523044 3178363 4604742 2344106 8812650 2587251 2849738 13886173 2878061 39796488 5402160 3426945 oleate/vaccenate (18:1) 6477237760 5948938752 3380310784 3806379776 3736258304 1883938048 4204755712 7216712192 6510210560 3628628736 3692916480 3489720832 2605581824 3027416064 2992777216 5625837056 4231985152 3222530816 3430973184 5162905088 4366864384 4359336960 2133760768 5373282304 5743892480 2500689408 3599195392 6119667712 2747771136 5016388096 6738870272 6303946752 3930183424 4445599232 5780280832 2471416832 4997117952 1850259072 5721841664 4519186432 5050845696 4420941312 8379431424 3339314176 5110968832 3720327680 oleoyl ethanolamide 747901 361225 303472 482828 489430 232845 368387 872615 396387 282926 370685 649670 424521 423404 128661 160679 410778 391055 252898 496415 477387 682789 202718 356536 546782 244128 238510 740527 359856 525813 535008 749110 575318 204197 682861 258423 463902 134675 154709 316391 492774 268836 953799 318606 612391 233696 O-sulfo-L-tyrosine 1543688 1238675 1150778 1234058 940040 1084119 843511 1339153 890776 1041419 789029 1081889 1230983 1134067 1067530 1103635 1213260 1156856 2833917 1291003 2489467 1526677 1462499 1513971 1548467 1196584 1027843 1261579 1230955 698320 1207177 1607472 1375074 992887 1123381 1079860 822548 1378556 723010 769737 1125250 1751266 1216008 1272751 1430936 1187619 oxalate (ethanedioate) 12497121 12744730 12589005 15492071 9687107 10865780 12633070 15463964 9535004 16342270 14018338 14426734 12567250 13278529 8447212 12179631 14234195 7356423 7381305 11403845 9096637 12094278 3362719 10828654 12656969 8353987 14641876 11519301 12535183 10496808 14078400 14739419 16854736 8888045 13031156 13858942 12769619 7988122 15462801 15848731 12418862 10627760 12112333 10795249 15856639 9577681 palmitate (16:0) 3911451904 4607802880 2672463360 2935784704 2387040768 1097898624 2980785408 5011171840 4243210240 2366029312 2252556544 2709472256 2053562112 1868009984 1913978368 4239552512 3282770688 2746749440 3018235392 3802723840 3559525376 3067795456 2134958848 3280849152 4537519104 1964456576 2508323072 4190534912 1456228480 3968353536 4567430144 4250203136 2409078528 2825360384 4608388608 2009848064 3131899648 1441212032 4244444160 3955375360 3634649600 3450407680 5948704256 2503482624 3189038592 3096293632 palmitoleate (16:1n7) 1205983744 1323408512 355488160 452336224 519428416 104790056 443629632 1984429952 880108032 324685856 262847296 226270624 169668160 227764576 170274160 507633568 493660992 215823216 351958912 755768832 286700000 140979440 154768496 498873248 1283536000 206417968 510591872 830026496 136846096 378675712 1399749248 746485632 398776576 390232800 438269024 173689088 340320192 112522496 493855104 702243584 394178272 354300320 1367247104 180689952 196867936 343724736 palmitoyl ethanolamide 587174 341026 402658 443951 361819 289441 389092 693163 454199 269080 292989 734609 513332 502569 406718 279221 472435 635852 387907 423310 584782 644055 351717 318948 456564 436161 328004 771348 517637 585087 569536 764572 527389 291075 727071 447975 470984 302569 273453 467031 487630 367449 799035 374523 522206 344108 pantothenate 3144886 3257775 2214576 4525504 3193768 2650414 2573820 5801490 2872836 5379843 2671646 5539842 3439391 4189417 9961770 6222147 10490699 3853996 3225661 3637307 6016599 3201654 3358802 2723924 3793076 3883848 3754454 5424485 4603611 2705223 8198551 2900023 5158157 3056423 7644519 3883078 5901450 3466392 3555081 8749299 5226167 8693343 3431886 7131273 3465713 5885320 paraxanthine 320688 941834 1503513 2327052 1095904 796137 850741 1081979 2371066 1484192 3356443 3109811 1952321 197765 1794914 270386 633711 837626 1876116 3090539 1688745 1526995 4584278 6475295 2327854 2583808 3037580 2798842 1056091 1047557 490351 3268886 1545104 p-cresol glucuronide* 208004 21112 333120 4201005 803349 982266 691143 466319 40863 1721539 166408 583509 1152680 4166825 1140371 3258352 660565 1050110 908470 192581 534808 807513 26411 887045 3433170 914954 1840483 2753721 1282834 135847 21748 1537264 769879 671268 2244885 2084332 1513703 3709807 2129517 1977364 964886 219755 198701 281099 p-cresol sulfate 179303504 63092140 144904992 399754336 321260544 284757632 267127232 139558048 85633952 64775712 652325440 144601104 223390896 313678816 382514272 257765120 481944768 300142752 242698960 232545744 111879784 53336520 253809792 275653024 55366952 199993376 285150784 287553280 400857248 298517984 203201488 172397584 64492732 431718080 195816256 221546000 291747520 419145056 293244480 425230240 310076384 441464256 235615648 127813232 133589408 140633568 pentadecanoate (15:0) 70252352 61615432 39239476 37755592 38928940 21282346 42390440 82738144 72455584 33448756 37415556 45281400 25625266 32110152 22440700 62200964 42067836 43629892 43980948 47611608 61713800 39375120 39086632 41876868 67138680 42135596 41915496 59416380 24644768 61680132 61385172 58352208 37293636 46195548 49354912 33310124 59800040 24586058 72403640 63423900 59876320 50410072 109834256 31960176 43921152 44197604 perfluorooctanoate (PFOA)* 223354 518693 186454 1441625 258659 292144 225813 204341 434241 274176 259521 163227 315309 204765 370456 130479 382175 282792 249269 296718 324460 335327 173553 524358 206533 992769 205530 299907 235473 216301 568378 335250 229110 213382 264377 166830 334536 121498 273147 44970 244213 269100 230255 401650 368252 phenol sulfate 171921200 27303128 44990100 48942368 121961792 40700708 32236272 21893280 25567672 62948752 94987768 30683648 29884772 31124216 67351392 23451420 47629488 58975224 111703312 63140964 162321552 96933984 144794192 44768628 23184698 55955928 43900588 82267280 61270532 25438496 34874492 57368592 89596832 42335368 67442864 27223300 17458708 239657184 26464588 28764482 63425100 58576992 32974732 120318496 42913108 180442912 phenylacetate 39959 54389 197692 224930 141734 69571 101610 17743 41270 117050 27856 76364 62872 93257 90899 145980 26597 121757 76080 16904 61311 63108 189519 121986 102801 107078 54046 43472 50617 70007 40631 67067 91313 108630 130842 199740 62374 30926 48674 21242 37765 29453 phenylacetylglutamate 46004 63444 193033 104102 60058 92411 73114 156984 32056 78716 88064 252053 91453 133805 83219 193340 71978 54908 85233 127902 110847 174115 115155 95809 279743 92743 87589 193107 87475 126138 126984 277810 138891 137167 73313 223516 73444 25975 50266 98939 phenylacetylglutamine 10711790 3581563 15054557 32101790 24097494 20420228 18591998 26105652 3956349 7895072 33607936 7713717 25985640 23283810 36257076 19349364 25146080 15177043 34900544 22105676 14708843 3186352 19898180 27022880 4941750 16451768 30297112 23615796 21905510 36659176 20195028 16530650 11591451 24088868 13800452 26572776 30053510 43953376 29779612 29631812 15673170 32783988 20844180 8141488 12976671 15637702 phenyllactate (PLA) 737000 672032 978116 611551 667577 459162 529811 780976 518789 5464517 835446 1027721 960640 703072 753269 1238944 442508 905519 1389081 950644 1557339 570740 727657 1507974 800943 752125 661232 866693 765236 546871 777028 1068656 657955 1015764 876499 1132132 911393 1012650 1165023 600992 1132027 1103729 1115097 1190451 670124 710385 phenylpyruvate 103909 208373 231766 289459 119141 207566 101326 151385 198766 254484 163762 194103 301163 249266 193835 288232 329421 372157 390556 263106 310869 170244 263338 155108 188473 216534 176734 110590 290662 93246 111422 234713 158844 201204 180947 228350 213084 119824 220418 248294 297688 275057 229919 216143 200041 150195 phytanate 1837908 2438094 4145150 2867789 1888749 1850391 5640151 2127518 2527424 933314 2166722 2344602 2977919 5335442 797407 2494165 2081633 4279414 5170541 3417375 7285021 2586803 3189256 1143218 2629168 4886792 2633397 1863050 2669878 7052578 730148 6032483 1328176 3056006 5797959 863730 7844874 2099571 3014778 7191330 4820879 3668218 4348270 2822989 2360627 2386133 pregnanediol-3-glucuronide 157485 198211 2025864 214261 344722 248399 257028 136978 228055 105885 280187 171822 254247 206080 89841 147649 241499 50196 374156 179839 166093 99692 128344 128519 271880 2043945 227810 383161 250424 331253 162242 214423 141252 294720 141257 187248 283233 111492 83866 179855 115191 816923 163866 458625 96488 219717 pregnenediol disulfate (C21H34O8S2)* 2206853 26461972 37040080 1283369 6191990 2993441 3725117 8162785 7182801 6985119 7480352 10772592 14070589 20496344 10167579 18664224 7512518 7300170 20621680 9066808 22242572 9259301 8370057 4238137 23047198 49612328 1312879 13388829 7501221 7534308 10979348 8025236 7817951 15757019 24926240 15246591 19086460 10257350 10589055 5417471 10852693 18760224 8394921 16979342 14904754 11791426 pregnenediol sulfate (C21H34O5S)* 909274 4381599 10422025 793823 4782700 3170381 5070879 3259504 3761575 1772030 4981346 9955348 6886029 3968329 2110785 3919376 1828884 4862550 4257632 2760450 9636772 5316442 2788044 774577 5744210 15599935 941775 6230293 2381808 4040837 3761057 3883292 2824135 3668766 8380994 3819946 3963098 2033906 7189225 1151644 4154198 5197366 2888856 5856248 4183529 2061498 pregnenolone sulfate 322574 565377 1960556 183853 687439 639034 1023048 825833 710723 352942 640016 2034955 781261 699495 350182 322736 198947 751007 887843 263476 1872031 905980 475385 104294 963900 3096079 205336 1388316 435359 1284350 551521 685085 614362 439140 1054630 695420 705598 425414 730297 213082 660771 874283 441026 942401 468024 456470 pristanate 119769 294530 431666 256130 308078 352696 398416 207345 584161 183053 311747 174023 284502 212007 489905 307638 191151 231217 201605 369818 257031 229585 240105 382542 614104 153448 231696 338061 418786 476504 440453 117264 180151 282972 526046 propionylglycine 280558 276867 283157 44560 112522 224857 87909 85454 151880 108287 172083 155136 126880 191628 98347 122428 127336 106160 77707 94218 98966 124743 240071 175090 233594 207280 77119 146882 130339 83268 150475 85701 188227 132477 281560 125207 299341 61207 161155 126878 76980 121157 132246 49818 propyl 4-hydroxybenzoate sulfate 242758 511360 407944 244004 1223479 447693 149704 485974 30799 1394763 62935 799440 2393766 864490 551982 189209 809665 1835948 483413 1266024 337420 165561 1781581 930378 108321 270419 704550 88631 pseudouridine 10026233 10080324 9160581 9165570 8690763 6961286 7259495 9984267 7214082 8397155 7790225 6897545 8464887 10054791 10521629 10599498 9492606 8890511 13650472 9845049 11715242 8980132 10407906 12143010 9176050 11068172 8883345 12124901 10177267 8765989 9854525 10602552 8578263 10352152 9164989 10766891 9826623 10722549 8000840 9038017 8836561 13621920 9795717 7917996 11171786 11562139 pyridoxate 2110240 1290826 1380928 3663675 1397753 2583366 1856881 4024677 1047017 4378503 2272593 3880819 2391898 2867125 5735608 6705946 5088257 1686235 1929183 1599352 4869959 5249821 1214695 2010975 1603903 1667051 2006913 1250521 3650190 1623964 4677609 2040622 6695771 2254765 4545864 1615088 2565543 2277476 2127239 12333438 1759753 5097149 1605603 4868704 2810356 7173184 saccharin 132276 163676 51410 119457 1176275 49477 1449379 78138 48440 27816 72630 1811217 341043 139295 237243 112658 174424 163037 114907 76103 30135 35928 3360999 132086 146810 72111 51380 16724 65273 4253265 145906 155888 1014971 331967 76779 S-adenosylhomocysteine (SAH) 66241 39067 38430 36077 22335 34291 43580 23455 43074 45922 30162 55508 37034 45251 43541 104225 30782 45426 13682 68033 47166 38778 45865 28840 21427 44416 15024 20953 29865 34160 21702 21993 40200 39704 31343 114255 71004 26761 42181 salicyluric glucuronide* 129019 40996 94177 99551 36703 16082 37110 150527 93086 51538 74653 4629193 104268 191398 563892 142557 19789 23406 35423 101863 1879370 47699 72170 42248 59527 2202618 108560 636737 sebacate (C10-DC) 90492 97349 110182 82031 61723 84112 152349 120932 70516 129385 53991 51359 91176 162388 133272 291053 124125 170651 379725 124199 981780 140201 213640 180505 102260 210606 192928 93240 142518 123135 126721 99119 115152 115382 139791 145587 85865 53653 260538 102401 346488 178025 148503 S-methylcysteine 954681 1187689 583701 557274 605893 1742699 1418648 1139378 1475368 649110 523440 1452096 1171733 1098032 653329 1051324 427894 798349 1144245 883933 516875 1983317 596963 1390555 654149 477658 787217 430487 2574202 560437 1130296 2118222 1351671 1997895 1243798 785189 804842 604166 918345 1544874 741030 592997 545143 1282303 2124884 623704 stearate (18:0) 1234822912 1185496448 1166566912 1157054464 806582592 581311808 1695378176 1368672384 1732615552 913147200 990683840 1086920576 765990400 833544448 863260032 1708278912 1126000256 1139898496 1339074304 1473161472 1486580608 1556786944 970827584 1105171328 1135078016 823245632 1021944320 1421288064 770722112 1876646784 1042375424 1834638720 839204288 945639744 1952861184 623069248 1563796608 648742336 1572352896 1466075392 1759302656 1335158016 2338738944 960760896 1491720192 1169865216 stearidonate (18:4n3) 2395476 4027371 2286390 2070000 2040595 1000624 2210156 10168205 1169227 2369061 1560171 1447424 947768 674897 447446 1884691 2833999 1658071 1348760 2467807 3521784 1399703 1243280 9144298 2930237 1215189 2846654 3221717 770648 2450959 8564297 2986660 2149743 1655251 2750085 960000 795092 941662 1193049 2681297 884614 990078 2074745 1448988 2056309 1673002 sulfate of piperine metabolite C16H19NO3 (2)* 228724 261921 1009819 809703 456822 44223 296808 293024 299361 243984 1859655 162902 977250 295225 4526331 267072 1474445 1120423 1041093 694444 870414 140629 1801872 249969 476768 469092 242191 1066175 89721 582372 228881 539398 693009 1054798 1085204 139531 310846 1602849 617883 91974 1535898 3052266 662189 1027515 513849 775467 sulfate of piperine metabolite C16H19NO3 (3)* 171307 185434 623886 523465 312241 23058 160990 122412 161774 131549 995926 108118 567033 168548 2458147 232490 789441 531166 903981 442922 534084 83951 1031936 134907 221355 248161 133009 541548 59134 417737 109077 221156 380456 649966 739353 92876 229432 1073081 228194 49901 820481 1832999 351130 901567 175825 362311 sulfate of piperine metabolite C18H21NO3 (1)* 33618 35959 292202 314108 127083 56022 79372 43820 71743 82766 630096 67632 202348 167532 978490 109198 114875 401526 288341 298158 287170 32287 664060 101923 262628 218032 331779 445899 36824 124676 156607 412356 422903 112818 112305 433956 139200 113028 475044 1069946 224385 203830 247573 172014 sulfate of piperine metabolite C18H21NO3 (3)* 33083 44253 215696 228147 125534 58349 88795 36268 67961 68238 473481 47094 228173 145529 799525 95264 284822 321959 264160 226316 210471 472811 71793 116053 182236 145882 338552 55825 332467 40050 117507 294117 346283 322271 110105 86011 629555 131063 103265 355611 721611 172808 376699 267607 170190 sulfate* 47213992 33689308 47900680 39121544 45559204 37584540 34952260 32842880 40511184 30672562 42348740 35453228 39705536 30301686 46979920 39724388 43496780 28967294 60810772 50698332 41464052 34211408 36349372 51312572 37133996 37830836 37327992 43798416 40329608 37580280 38275152 44276316 32314968 49945800 35089012 36988752 31653966 48607012 45337808 49781184 30481170 55182260 47591488 35811440 38189708 30898604 tartronate (hydroxymalonate) 1186071 1271411 1171118 1798464 1043034 1377869 1021954 1413147 958946 2240365 2027034 1987608 2297047 1073982 745205 1394419 1227355 807707 693773 1043463 818896 1400329 142828 1438715 1391001 883487 2003432 1540752 1104527 1457732 1396466 1260223 2123342 886691 2004260 2249575 1632142 758686 2356651 1669730 1812382 1024091 1712930 1053473 2302759 870644 tauro-beta-muricholate 277598 179006 65891 531398 62951 28688 446468 53382 114767 75197 263794 27453 111304 241580 60502 50564 51708 89523 114486 251909 33727 23567 32673 taurochenodeoxycholate 342744 250007 96189 879200 494366 531058 358093 728069 1714205 698070 217553 1231229 101121 5181929 175465 103455 863784 362753 119963 821696 676774 342136 228051 154184 180997 289454 337901 1190927 346501 63026 2514787 305287 32047 1817195 59996 35839 8644488 444344 144450 1188431 776746 322881 179343 taurocholate 46432 59165 76835 386833 149465 80359 152256 134414 2510461 333020 36192 472591 28992 60020 5256174 78577 206349 103559 1030258 485698 49928 42681 138939 361092 313968 103991 3367054 84583 543921 9020460 171455 343862 181625 96344 66497 taurocholenate sulfate* 444944 3095145 1038750 1267988 1983532 3806255 568583 1244754 2737531 1626731 507689 660688 1748486 3387961 1220033 1336727 1308048 1152073 4154521 1426842 1447285 2011340 3663236 1698072 4608290 1684612 811944 3177954 4033124 1525071 1710291 1879768 2208250 858317 892157 2469888 2361521 1139778 1105808 1337625 1783800 3639867 1376759 980735 1113540 3269683 taurodeoxycholate 193489 179295 132735 1365705 1418132 1125323 427672 86957 1116802 3487678 1575072 80946 680892 40025 339762 9169139 999405 136251 308804 415357 24186 963523 1207430 273893 240257 242124 416594 382614 1189707 1992072 286487 123295 4238189 650846 508634 23731 182692 13114277 1971199 194472 831961 801917 358743 333952 taurolithocholate 3-sulfate 370335 1874969 797948 3058630 1184043 7820567 2217432 101377 3992283 1399665 3035372 1095605 1724129 4693873 438833 952191 2333279 763717 2051079 541832 305100 830527 2443847 2482527 5708677 585394 2085851 1164737 4737679 1591813 721772 3042200 4026326 889348 657004 2300607 2792428 1525343 1496435 2216631 419600 2402280 835157 1181762 893588 2342342 testosterone sulfate 140083 32016 67930 32122 68536 30976 21362 35190 64998 119541 100505 104787 59213 160762 93957 23313 74826 55859 84090 92381 92730 82925 106417 1396689 110902 tetradecanedioate (C14-DC) 279868 585549 469340 374549 337103 304998 336612 566234 256593 345096 81456 141399 361345 752176 141675 748319 525093 2671155 6737298 585279 10769962 804542 472627 245079 688677 348356 284434 784800 894781 175475 650289 420982 496714 320667 341918 496780 451713 153713 580660 408966 179009 4646393 470157 3180798 400662 665769 tetrahydrocortisol sulfate (1) 33074 47252 16859 12652 34482 115274 149325 210270 155121 40585 122656 35995 29652 55775 29393 56648 199576 65843 230214 36076 167055 theophylline 233722 1819517 2947157 3035873 5986574 166394 291747 5245310 138372 4407636 2880761 2704198 4521687 2866022 6285972 6344255 5525599 1348052 4006291 1059354 1724460 1693596 1382407 5853310 736500 13033943 218334 5501496 5854497 9424098 14729030 5416939 3961439 4936706 5196482 3469266 3343433 570525 6204212 153118 3520069 thymol sulfate 110335 11670101 376854 889751 1043458 202682 3762237 3873392 798108 35394264 932288 1708913 23293832 454532 1353717 207649 2115562 26048624 235444 48047848 35334548 154861 10215073 159166 565063 105488 140233 2620457 745465 164611 701595 59538892 3446376 28455934 238918 791598 2808356 157063 314989 125993 38730928 32109416 260448 62884220 thyroxine 545936 271108 328498 276272 581659 437661 360990 371799 531712 266713 317221 400822 290693 208752 294133 374697 276560 267300 177921 212396 381451 286641 145195 431156 243628 331196 274464 538466 349792 314627 340050 411527 309029 246204 393837 297962 210068 310710 473110 294273 291059 140382 231175 362407 291489 177859 tyramine O-sulfate 32498 750381 269553 142607 99754 130525 150504 20150 37814 58179 22101 72048 186951 131819 129570 138988 39413 138295 41966 199084 23744 476312 240152 63520 52066 116118 58460 37448 491449 121324 68691 60908 106410 26165 49480 203723 115442 183727 269881 51027 50895 35283 126243 22718 326334 umbelliferone sulfate 17756 127991 101558 28132 52421 21939 29193 168535 367089 23299 394533 78912 62314 130357 1052464 180881 502443 213346 53868 63325 198674 181649 170358 120654 87103 148851 181555 165662 302440 24767 102225 346342 uracil 106924 118497 140440 144507 94762 52701 83599 85625 136751 120895 105754 157854 63709 126176 110349 122002 212382 190227 128692 61239 81574 97520 82571 89184 98812 102828 78263 129415 84147 71105 93023 196821 66146 146305 49676 67440 122553 193914 139591 35418 77936 81256 urate 206316928 128305728 162933344 131218440 260531744 157654192 180685680 161579760 220336752 159886544 137716368 251132432 253150480 106034864 144351424 249289744 139750512 135310944 305973856 217120304 247461408 179730208 138346688 154496240 131755984 123538592 132857600 211603696 120188152 132429744 125627112 215018288 128368432 169561200 212395952 195132384 120984976 149987472 261673504 135653968 179382944 275250112 212652784 200088592 133194368 110606304 uridine 14549773 20205912 15098300 21585404 19437056 16697572 19400584 21292526 15950367 20489612 16481546 17028464 17694488 15015175 17787752 15666978 20046968 27790896 16383489 16792124 25566254 19184832 20763036 12309249 21285640 18222730 21587418 15774990 17922460 19953300 19991160 23870044 17593144 18844856 16151354 18736034 17525294 17691708 14358567 13655160 20928392 21157584 14501984 14169953 22864252 18000476 ursodeoxycholate 1334832 313817 375839 315193 463811 310693 3875819 102040 326204 604974 71128 64520 371814 372484 607631 3959960 1514485 263661 98698 1166348 512725 297910 711524 114624 305102 193030 588665 535846 1054758 200009 1496986 590649 44066 350567 589958 1275995 4287955 92068 109192 138634 1137752 118488 227871 vanillactate 64194 70815 84512 68410 52981 41404 34554 38561 55075 65650 55086 44432 52326 61158 142986 61005 117508 44515 80158 100028 78460 71727 31713 96283 68097 62068 66117 55844 53184 83544 60270 77674 63980 66685 40209 131094 59365 62772 82896 84862 vanillylmandelate (VMA) 362609 353572 315581 253335 189991 371354 450267 477619 311431 348038 236942 141805 350378 220218 397597 430618 345819 221688 424710 176213 524219 367891 440183 363071 474203 272356 234260 285763 485515 477743 413393 569392 505764 253307 186269 225457 210013 484234 358658 229384 221377 414327 294778 250948 347971 500751 xanthosine 19765 24892 27922 17937 13299 43234 23267 21245 28045 20058 45505 44114 23477 53059 44621 38269 24651 24475 32916 14973 39694 40564 49166 32796 xanthurenate 29486 62660 108127 61527 64648 13088 39839 27055 33102 54663 47192 35693 71954 27938 74728 74516 117873 100466 168888 96230 173976 40359 128408 57391 66754 79661 35874 66074 30777 52190 30960 60275 32940 36603 46950 77820 41484 144146 53208 160763 67972 179041 61030 46328 66363 77197 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name SUPER PATHWAY SUB PATHWAY COMP ID PLATFORM CHEMICAL ID RI MASS CAS PUBCHEM KEGG HMDB (12 or 13)-methylmyristate (a15:0 or i15:0) Lipid Fatty Acid, Branched 38293 LC/MS Neg 100002344 5499 241.2173 2485-71-4 151014 (14 or 15)-methylpalmitate (a17:0 or i17:0) Lipid Fatty Acid, Branched 38768 LC/MS Neg 100002945 5695 269.24868 17903417 (16 or 17)-methylstearate (a19:0 or i19:0) Lipid Fatty Acid, Branched 38296 LC/MS Neg 100002356 5993 297.2799 2724-59-6 3083779 HMDB37397 1-(1-enyl-palmitoyl)-GPE (P-16:0)* Lipid Lysoplasmalogen 39270 LC/MS Neg 100003000 6285 436.28334 1,2,3-benzenetriol sulfate (2) Xenobiotics Chemical 48762 LC/MS Neg 100006374 1709 204.98123 1,3,7-trimethylurate Xenobiotics Xanthine Metabolism 34404 LC/MS Neg 100001397 1985 209.06801 5415-44-1 79437 C16361 HMDB02123 1,3-dimethylurate Xenobiotics Xanthine Metabolism 32391 LC/MS Neg 100001106 1671.4 195.05236 944-73-0 70346 HMDB01857 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 HMDB02712 1,7-dimethylurate Xenobiotics Xanthine Metabolism 34400 LC/MS Neg 100001399 1578.6 195.05236 33868-03-0 91611 C16356 HMDB11103 10-heptadecenoate (17:1n7) Lipid Long Chain Fatty Acid 33971 LC/MS Neg 100001278 5555 267.23295 29743-97-3 5312435 HMDB60038 10-nonadecenoate (19:1n9) Lipid Long Chain Fatty Acid 33972 LC/MS Neg 100001277 5780 295.26425 73033-09-7 5312513 HMDB13622 10-undecenoate (11:1n1) Lipid Medium Chain Fatty Acid 32497 LC/MS Neg 100001197 5085.8 183.13905 1333-28-4 14891 C13910 HMDB33724 12,13-DiHOME Lipid Fatty Acid, Dihydroxy 38395 LC/MS Neg 62 5137 313.23843 263399-35-5 10236635 C14829 HMDB04705 13-HODE + 9-HODE Lipid Fatty Acid, Monohydroxy 37752 LC/MS Neg 100002196 5275 295.22825 43013 16a-hydroxy DHEA 3-sulfate Lipid Androgenic Steroids 38168 LC/MS Neg 100002126 4240 383.15338 16-hydroxypalmitate Lipid Fatty Acid, Monohydroxy 39609 LC/MS Neg 100002953 5236.2 271.22786 506-13-8 10466 C18218 HMDB06294 17alpha-hydroxypregnenolone 3-sulfate Lipid Pregnenolone Steroids 37482 LC/MS Neg 100002128 4800 411.18468 28901-70-4 152971 HMDB00416 1-arachidonoyl-GPI (20:4)* Lipid Lysophospholipid 34214 LC/MS Neg 100001654 5482 619.28888 HMDB61690 1-arachidonylglycerol (20:4) Lipid Monoacylglycerol 34397 LC/MS Neg 100001433 6250 303.23293 35474-99-8 5282281 C13857 HMDB11549 1-carboxyethylisoleucine Amino Acid Leucine, Isoleucine and Valine Metabolism 62558 LC/MS Neg 100020427 2628 202.10848 1-carboxyethylleucine Amino Acid Leucine, Isoleucine and Valine Metabolism 62559 LC/MS Neg 100020425 2663 202.10848 1-carboxyethylphenylalanine Amino Acid Phenylalanine Metabolism 62566 LC/MS Neg 100020419 2844 236.09283 1-carboxyethylvaline Amino Acid Leucine, Isoleucine and Valine Metabolism 62562 LC/MS Neg 100020423 2008 188.09283 1-dihomo-linolenylglycerol (20:3) Lipid Monoacylglycerol 48341 LC/MS Neg 100006121 6400 305.24858 1H-indole-7-acetic acid Xenobiotics Bacterial/Fungal 57783 LC/MS Neg 100004601 2862 174.05605 39689-63-9 1-linoleoylglycerol (18:2) Lipid Monoacylglycerol 27447 LC/MS Neg 100001040 6477 279.23293 2277-28-3 5283469 1-linoleoyl-GPG (18:2)* Lipid Lysophospholipid 54885 LC/MS Neg 100009227 5516 507.27284 1-linoleoyl-GPI (18:2)* Lipid Lysophospholipid 36594 LC/MS Neg 100001778 5494 595.28888 1-methylhistidine Amino Acid Histidine Metabolism 30460 LC/MS Neg 100001051 1227 168.07785 332-80-9 92105 C01152 HMDB00001 1-methylxanthine Xenobiotics Xanthine Metabolism 34389 LC/MS Neg 100001405 1568.8 165.0418 6136-37-4 80220 C16358 HMDB10738 1-oleoylglycerol (18:1) Lipid Monoacylglycerol 21184 LC/MS Neg 100000924 6650 281.24858 111-03-5 5283468 HMDB11567 1-oleoyl-GPI (18:1)* Lipid Lysophospholipid 36602 LC/MS Neg 100001777 5599 597.30453 1-palmitoleoylglycerol (16:1)* Lipid Monoacylglycerol 52431 LC/MS Neg 100008952 6094 253.21727 HMDB11565 1-palmitoyl-GPE (16:0) Lipid Lysophospholipid 35631 LC/MS Neg 100001567 6057.2 452.27826 53862-35-4 9547069 HMDB11503 1-palmitoyl-GPG (16:0)* Lipid Lysophospholipid 45970 LC/MS Neg 100005717 5570 483.27284 3300276 1-palmitoyl-GPI (16:0) Lipid Lysophospholipid 35305 LC/MS Neg 100001655 5564 571.28888 HMDB61695 1-stearoyl-GPG (18:0) Lipid Lysophospholipid 34437 LC/MS Neg 100001462 5816 511.30414 1-stearoyl-GPI (18:0) Lipid Lysophospholipid 19324 LC/MS Neg 100000656 5794 599.32018 796963-93-4 HMDB61696 1-stearoyl-GPS (18:0)* Lipid Lysophospholipid 45966 LC/MS Neg 100004327 5800 524.29939 9547101 2,3-dihydroxy-2-methylbutyrate Amino Acid Leucine, Isoleucine and Valine Metabolism 57547 LC/MS Neg 100010869 787 133.05063 14868-24-7 301941 HMDB29576 2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)* Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 62805 LC/MS Neg 100020893 1156 177.0227 2,5-dimethylphenol sulfate Xenobiotics Food Component/Plant 62533 LC/MS Neg 100020519 3474 201.0227 21-hydroxypregnenolone disulfate Lipid Pregnenolone Steroids 46115 LC/MS Neg 100001999 3935 245.06711 1164-98-3 134595 2-acetamidophenol sulfate Xenobiotics Drug - Analgesics, Anesthetics 48580 LC/MS Neg 100006190 2251 230.01286 40712-60-5 181671 2-aminophenol sulfate Xenobiotics Chemical 43266 LC/MS Neg 100004322 1677 188.0023 181670 HMDB61116 2'-deoxyuridine Nucleotide Pyrimidine Metabolism, Uracil containing 52602 LC/MS Neg 536 1586 227.0673 951-78-0 13712 C00526 HMDB00012 2-hydroxy-3-methylvalerate Amino Acid Leucine, Isoleucine and Valine Metabolism 36746 LC/MS Neg 100001541 1800 131.07136 488-15-3 164623 HMDB00317 2-hydroxyacetaminophen sulfate* Xenobiotics Drug - Analgesics, Anesthetics 33173 LC/MS Neg 100001791 1674 246.00778 86290013 2-hydroxyarachidate* Lipid Fatty Acid, Monohydroxy 61700 LC/MS Neg 100019892 5990 327.29047 5225199 2-hydroxybehenate Lipid Fatty Acid, Monohydroxy 57663 LC/MS Neg 100015637 6384 355.32177 193484 2-hydroxydecanoate Lipid Fatty Acid, Monohydroxy 42489 LC/MS Neg 100004089 4840 187.13396 5393-81-7 21488 2-hydroxyhippurate (salicylurate) Xenobiotics Benzoate Metabolism 18281 LC/MS Neg 1869 2184 194.04588 487-54-7 10253 C07588 HMDB00840 2-hydroxynervonate* Lipid Fatty Acid, Monohydroxy 61698 LC/MS Neg 100015638 6345 381.33742 5312783 2-hydroxyoctanoate Lipid Fatty Acid, Monohydroxy 22036 LC/MS Neg 100000743 3736.8 159.10266 617-73-2 94180 HMDB02264 2-hydroxypalmitate Lipid Fatty Acid, Monohydroxy 35675 LC/MS Neg 100001579 5511.2 271.22786 764-67-0 92836 HMDB31057 2-hydroxyphenylacetate Amino Acid Tyrosine Metabolism 1432 LC/MS Neg 235 2164.6 151.04006 614-75-5 11970 C05852 HMDB00669 2-hydroxyphytanate* Lipid Fatty Acid, Branched 61702 LC/MS Neg 100004414 5751 327.29047 14721-68-7 189026 2-hydroxystearate Lipid Fatty Acid, Monohydroxy 17945 LC/MS Neg 1239 5695 299.25917 629-22-1 69417 C03045 2-methoxyacetaminophen glucuronide* Xenobiotics Drug - Analgesics, Anesthetics 33161 LC/MS Neg 100001795 1633 356.0987 14367271 2-methoxyacetaminophen sulfate* Xenobiotics Drug - Analgesics, Anesthetics 47031 LC/MS Neg 100001793 1949 260.02343 86290014 2-methoxyresorcinol sulfate Xenobiotics Chemical 48445 LC/MS Neg 100006184 1863 218.99688 1446269-78-8 2-naphthol sulfate Xenobiotics Chemical 62520 LC/MS Neg 100020515 3658 223.00705 74428 2-oleoylglycerol (18:1) Lipid Monoacylglycerol 21232 LC/MS Neg 100000943 6500 281.24858 3443-84-3 5319879 HMDB11537 2'-O-methyluridine Nucleotide Pyrimidine Metabolism, Uracil containing 57655 LC/MS Neg 100010896 1831 257.07791 2140-76-3 102212 2-palmitoyl-GPC (16:0)* Lipid Lysophospholipid 35253 LC/MS Neg 100001562 6215 570.34125 15061532 HMDB61702 2-stearoyl-GPE (18:0)* Lipid Lysophospholipid 41220 LC/MS Neg 100003901 6350 480.30956 HMDB11129 3-(3-hydroxyphenyl)propionate Xenobiotics Benzoate Metabolism 35635 LC/MS Neg 100001624 1980 165.05571 621-54-5 91 C11457 HMDB00375 3-(3-hydroxyphenyl)propionate sulfate Xenobiotics Benzoate Metabolism 45415 LC/MS Neg 100005391 1294 245.01253 86321-32-6 187488 3-(4-hydroxyphenyl)lactate Amino Acid Tyrosine Metabolism 32197 LC/MS Neg 240 1379 181.05063 6482-98-0 9378 C03672 HMDB00755 3-(methylthio)acetaminophen sulfate* Xenobiotics Drug - Analgesics, Anesthetics 62567 LC/MS Neg 100020827 2265 276.00059 3-(N-acetyl-L-cystein-S-yl) acetaminophen Xenobiotics Drug - Analgesics, Anesthetics 45721 LC/MS Neg 2048 2094 311.07072 52372-86-8 83967 3,4-methyleneheptanoate Xenobiotics Food Component/Plant 53026 LC/MS Neg 100006651 3807 141.0921 3,4-methyleneheptanoylcarnitine Lipid Fatty Acid Metabolism(Acyl Carnitine) 52929 LC/MS Neg 100009234 4096 346.18712 3,7-dimethylurate Xenobiotics Xanthine Metabolism 34399 LC/MS Neg 100001398 1418.2 195.05236 13087-49-5 83126 C16360 HMDB01982 3-acetylphenol sulfate Xenobiotics Chemical 48693 LC/MS Neg 100004326 2477 215.00196 3beta,7alpha-dihydroxy-5-cholestenoate Lipid Sterol 36803 LC/MS Neg 100001611 5275 431.31668 115538-84-6 3081084 C17335 3beta-hydroxy-5-cholestenoate Lipid Sterol 54805 LC/MS Neg 100006370 5398 415.32177 6561-58-6 165511 C17333 3b-hydroxy-5-cholenoic acid Lipid Secondary Bile Acid Metabolism 43507 LC/MS Neg 100004182 5205 373.27482 5255-17-4 92997 HMDB00308 3-carboxy-4-methyl-5-pentyl-2-furanpropionate (3-CMPFP)** Lipid Fatty Acid, Dicarboxylate 61871 LC/MS Neg 100020004 4000 267.12379 194501 3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF) Lipid Fatty Acid, Dicarboxylate 31787 LC/MS Neg 100001178 2800 239.09249 86879-39-2 123979 HMDB61112 3-ethylcatechol sulfate (1) Xenobiotics Food Component/Plant 62796 LC/MS Neg 100020851 3422 217.01761 3-hydroxy-2-ethylpropionate Amino Acid Leucine, Isoleucine and Valine Metabolism 32397 LC/MS Neg 100001170 975 117.05571 4374-62-3 188979 HMDB00396 3-hydroxydecanoate Lipid Fatty Acid, Monohydroxy 22053 LC/MS Neg 100000997 4634.7 187.13396 5561-87-5 26612 HMDB02203 3-hydroxyhexanoate Lipid Fatty Acid, Monohydroxy 53230 LC/MS Neg 100006367 1725 131.07136 10191-24-9 151492 3-hydroxyhippurate Xenobiotics Benzoate Metabolism 39600 LC/MS Neg 100002122 1687 194.04588 1637-75-8 450268 HMDB06116 3-hydroxyhippurate sulfate Xenobiotics Benzoate Metabolism 62530 LC/MS Neg 100020410 1047 274.00269 186339 3-hydroxyindolin-2-one sulfate Xenobiotics Food Component/Plant 48419 LC/MS Neg 100006103 2082 227.99721 3-hydroxylaurate Lipid Fatty Acid, Monohydroxy 32457 LC/MS Neg 100001112 5175 215.16526 53941-38-1 94216 HMDB00387 3-hydroxymyristate Lipid Fatty Acid, Monohydroxy 21158 LC/MS Neg 100000882 5335 243.19656 3422-31-9 16064 3-hydroxyoctanoate Lipid Fatty Acid, Monohydroxy 22001 LC/MS Neg 100000773 3446 159.10266 88930-08-9 26613 HMDB01954 3-hydroxyoleate* Lipid Fatty Acid, Monohydroxy 61843 LC/MS Neg 100019966 5508 297.24351 3-hydroxypyridine sulfate Xenobiotics Chemical 48448 LC/MS Neg 100006098 1595.5 173.98665 1955-23-3 3-hydroxysebacate Lipid Fatty Acid, Monohydroxy 31943 LC/MS Neg 100001145 1282 217.10814 73141-46-5 3017884 HMDB00350 3-hydroxystearate Lipid Fatty Acid, Monohydroxy 52938 LC/MS Neg 100008933 5674 299.25917 45261-96-9 5282907 3-indoxyl sulfate Amino Acid Tryptophan Metabolism 27672 LC/MS Neg 100000467 2222.2 212.0023 2642-37-7 10258 HMDB00682 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-methoxytyramine sulfate Amino Acid Tyrosine Metabolism 44618 LC/MS Neg 100004634 1722 246.04416 3-methyl catechol sulfate (1) Xenobiotics Benzoate Metabolism 46165 LC/MS Neg 100004112 2790 203.00196 3-methyl-2-oxobutyrate Amino Acid Leucine, Isoleucine and Valine Metabolism 44526 LC/MS Neg 100000936 1465 115.04006 3715-29-5 49 C00141 HMDB00019 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 C00671 HMDB03736 3-methylhistidine Amino Acid Histidine Metabolism 15677 LC/MS Neg 100000042 906.3 168.07785 368-16-1 64969 C01152 HMDB00479 3-methylxanthine Xenobiotics Xanthine Metabolism 32445 LC/MS Neg 100001108 1700 165.0418 1076-22-8 70639 C16357 HMDB01886 3-phenylpropionate (hydrocinnamate) Xenobiotics Benzoate Metabolism 15749 LC/MS Neg 100000010 2860 149.0608 501-52-0 107 C05629 HMDB00764 4-acetamidobutanoate Amino Acid Polyamine Metabolism 1558 LC/MS Neg 1113 894 144.06661 3025-96-5 18189 C02946 HMDB03681 4-acetamidophenylglucuronide Xenobiotics Drug - Analgesics, Anesthetics 15736 LC/MS Neg 100000043 1400 326.08814 120595-80-4 83944 HMDB10316 4-acetaminophen sulfate Xenobiotics Drug - Analgesics, Anesthetics 37475 LC/MS Neg 2049 1792 230.01287 10066-90-7;32113-41-0 83939 C06804 HMDB59911 4-acetylcatechol sulfate (1) Xenobiotics Food Component/Plant 62798 LC/MS Neg 100020853 1774 230.99688 4-acetylphenol sulfate Xenobiotics Benzoate Metabolism 44620 LC/MS Neg 100000711 2375 215.00196 4684006 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-hydroxychlorothalonil Xenobiotics Chemical 48441 LC/MS Neg 100006082 4427 244.90817 28343-61-5 34217 4-hydroxycoumarin Xenobiotics Drug - Cardiovascular 37445 LC/MS Neg 100002049 2470 161.02441 1076-38-6 54682930 C20414 4-hydroxyhippurate Xenobiotics Benzoate Metabolism 35527 LC/MS Neg 100001423 1475 194.04588 2482-25-9 151012 HMDB13678 4-hydroxyphenylacetate Amino Acid Phenylalanine Metabolism 541 LC/MS Neg 144 1361 151.04007 156-38-7 127 C00642 HMDB00020 4-hydroxyphenylacetylglutamine Peptide Acetylated Peptides 55017 LC/MS Neg 100010850 1650 279.09864 4-hydroxyphenylpyruvate Amino Acid Tyrosine Metabolism 1669 LC/MS Neg 1141 1690 179.03498 156-39-8 979 C01179 HMDB00707 4-methoxyphenol sulfate Amino Acid Tyrosine Metabolism 48457 LC/MS Neg 100006262 2412 203.00196 3233-60-1 4-methyl-2-oxopentanoate Amino Acid Leucine, Isoleucine and Valine Metabolism 22116 LC/MS Neg 100000551 2170 129.05571 816-66-0 70 C00233 HMDB00695 4-methylcatechol sulfate Xenobiotics Benzoate Metabolism 46146 LC/MS Neg 100004111 2665 203.00196 4-methylguaiacol sulfate Xenobiotics Benzoate Metabolism 48418 LC/MS Neg 100006105 2978 217.01761 756760-43-7 4-methylhexanoylglutamine Lipid Fatty Acid Metabolism (Acyl Glutamine) 62735 LC/MS Neg 100020631 3390 257.15068 4-vinylphenol sulfate Xenobiotics Benzoate Metabolism 36098 LC/MS Neg 100001755 3320 199.00705 2628-17-3 6426766 C05627 HMDB62775 5,6-dihydrothymine Nucleotide Pyrimidine Metabolism, Thymine containing 1418 LC/MS Neg 158 1637.8 127.0513 696-04-8 93556 C00906 HMDB00079 5,6-dihydrouracil Nucleotide Pyrimidine Metabolism, Uracil containing 1559 LC/MS Neg 1125 1120 113.03565 504-07-4 649 C00429 HMDB00076 5,6-dihydrouridine Nucleotide Pyrimidine Metabolism, Uracil containing 61833 LC/MS Neg 100001425 1119 245.07791 5/4/27 94312 5alpha-androstan-3alpha,17alpha-diol monosulfate Lipid Androgenic Steroids 37183 LC/MS Neg 100002008 5208 371.18976 5alpha-androstan-3alpha,17beta-diol 17-glucuronide Lipid Androgenic Steroids 47132 LC/MS Neg 100005396 4930 467.26504 5alpha-androstan-3alpha,17beta-diol disulfate Lipid Androgenic Steroids 37184 LC/MS Neg 100002017 4275 225.06965 5alpha-androstan-3alpha,17beta-diol monosulfate (1) Lipid Androgenic Steroids 37186 LC/MS Neg 100002018 4925 371.18976 5alpha-androstan-3alpha,17beta-diol monosulfate (2) Lipid Androgenic Steroids 37185 LC/MS Neg 100006005 5080 371.18976 5alpha-androstan-3beta,17alpha-diol disulfate Lipid Androgenic Steroids 37187 LC/MS Neg 100002021 4215 225.06965 5alpha-androstan-3beta,17beta-diol disulfate Lipid Androgenic Steroids 37190 LC/MS Neg 100001987 3880 225.06965 571-20-0 242332 C12525 HMDB00493 5alpha-androstan-3beta,17beta-diol monosulfate (2) Lipid Androgenic Steroids 37192 LC/MS Neg 100002024 4685 371.18976 5alpha-pregnan-3beta,20alpha-diol disulfate Lipid Progestin Steroids 37198 LC/MS Neg 100001988 3962 239.0853 5alpha-pregnan-3beta,20alpha-diol monosulfate (2) Lipid Progestin Steroids 37200 LC/MS Neg 100002014 5060 399.22106 5alpha-pregnan-3beta,20beta-diol monosulfate (1) Lipid Progestin Steroids 37196 LC/MS Neg 100002009 5180 399.22106 5alpha-pregnan-diol disulfate Lipid Progestin Steroids 46172 LC/MS Neg 100002015 4310 239.0853 5127902 5-dodecenoate (12:1n7) Lipid Medium Chain Fatty Acid 33968 LC/MS Neg 100001232 5224 197.1547 2430-94-6 5312378 HMDB00529 5-hydroxyhexanoate Lipid Fatty Acid, Monohydroxy 31938 LC/MS Neg 100001148 1267 131.07136 44843-89-2 170748 HMDB00525 5-hydroxyindole sulfate Amino Acid Tryptophan Metabolism 52914 LC/MS Neg 100009042 1928 212.0023 5-methyluridine (ribothymidine) Nucleotide Pyrimidine Metabolism, Uracil containing 35136 LC/MS Neg 100001446 1778.1 257.07791 1463-10-1 445408 HMDB00884 5-oxoproline Amino Acid Glutathione Metabolism 1494 LC/MS Neg 1021 738.5 128.03531 98-79-3 7405 C01879 HMDB00267 6-bromotryptophan Amino Acid Tryptophan Metabolism 62503 LC/MS Neg 100020414 3565 280.99311 6-hydroxyindole sulfate Xenobiotics Chemical 48698 LC/MS Neg 100006260 2498 212.0023 6-oxopiperidine-2-carboxylate Amino Acid Lysine Metabolism 43231 LC/MS Neg 100004499 965 142.05096 34622-39-4 3014237 HMDB61705 7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca) Lipid Sterol 36776 LC/MS Neg 100001609 5288.1 429.30103 115538-85-7 3081085 C17337 HMDB12458 7-methylurate Xenobiotics Xanthine Metabolism 39598 LC/MS Neg 100002241 1138 181.03671 612-37-3 69160 C16355 HMDB11107 9,10-DiHOME Lipid Fatty Acid, Dihydroxy 38399 LC/MS Neg 179 5180 313.23843 263399-34-4 9966640 C14828 HMDB04704 9-hydroxystearate Lipid Fatty Acid, Monohydroxy 47120 LC/MS Neg 100005834 5384 299.25917 25498-28-6 9570127 HMDB61661 acisoga Amino Acid Polyamine Metabolism 43258 LC/MS Neg 100004541 2297 183.1139 106692-36-8 129397 aconitate [cis or trans] Energy TCA Cycle 46173 LC/MS Neg 100001359 580 173.00916 adrenate (22:4n6) Lipid Polyunsaturated Fatty Acid (n3 and n6) 32980 LC/MS Neg 100001193 5678 331.26425 2091-25-0 5497181 C16527 HMDB02226 alpha-CEHC sulfate Cofactors and Vitamins Tocopherol Metabolism 47666 LC/MS Neg 100005972 3090 357.10134 alpha-hydroxyisocaproate Amino Acid Leucine, Isoleucine and Valine Metabolism 22132 LC/MS Neg 100000706 1840 131.07136 10303-64-7 83697 C03264 HMDB00746 andro steroid monosulfate C19H28O6S (1)* Lipid Androgenic Steroids 32827 LC/MS Neg 100002152 3871 383.1534 C04555 HMDB02759 androstenediol (3alpha, 17alpha) monosulfate (2) Lipid Androgenic Steroids 37207 LC/MS Neg 100002026 4712 369.17411 androstenediol (3alpha, 17alpha) monosulfate (3) Lipid Androgenic Steroids 37209 LC/MS Neg 100002027 5180 369.17411 androstenediol (3beta,17beta) disulfate (1) Lipid Androgenic Steroids 37202 LC/MS Neg 100001992 3740 224.06182 87120982 C04295 HMDB03818 androstenediol (3beta,17beta) disulfate (2) Lipid Androgenic Steroids 37203 LC/MS Neg 100001994 4065 224.0624 87120982 C04295 HMDB03818 androstenediol (3beta,17beta) monosulfate (1) Lipid Androgenic Steroids 37211 LC/MS Neg 100002028 4535 369.17411 521-17-5 13847309 HMDB03818 androstenediol (3beta,17beta) monosulfate (2) Lipid Androgenic Steroids 37210 LC/MS Neg 100002029 4500 369.17411 androsterone glucuronide Lipid Androgenic Steroids 61846 LC/MS Neg 100002761 4953 465.24939 1852-43-3 114833 C11135 HMDB02829 androsterone sulfate Lipid Androgenic Steroids 31591 LC/MS Neg 100001073 5022 369.17411 2479-86-9 159663 HMDB02759 arachidate (20:0) Lipid Long Chain Fatty Acid 1118 LC/MS Neg 893 6240 311.29555 506-30-9 10467 C06425 HMDB02212 arachidonate (20:4n6) Lipid Polyunsaturated Fatty Acid (n3 and n6) 1110 LC/MS Neg 229 5535 303.23295 506-32-1 444899 C00219 HMDB01043 behenate (22:0)* Lipid Long Chain Fatty Acid 12125 LC/MS Neg 314 6745 339.32685 112-85-6 8215 C08281 HMDB00944 benzoate Xenobiotics Benzoate Metabolism 15778 LC/MS Neg 100000008 1750 121.0295 65-85-0 243 C00180 HMDB01870 beta-citrylglutamate Amino Acid Glutamate Metabolism 54923 LC/MS Neg 100003271 530 320.06232 73590-26-8 72715786 C20775 beta-hydroxyisovalerate Amino Acid Leucine, Isoleucine and Valine Metabolism 12129 LC/MS Neg 1442 1027 117.05572 625-08-1 69362 HMDB00754 biliverdin Cofactors and Vitamins Hemoglobin and Porphyrin Metabolism 2137 LC/MS Neg 250 4695.6 581.24056 55482-27-4;55482-27-4 5353439 C00500 HMDB01008 caprate (10:0) Lipid Medium Chain Fatty Acid 1642 LC/MS Neg 888 5090.7 171.13905 334-48-5 2969 C01571 HMDB00511 caproate (6:0) Lipid Medium Chain Fatty Acid 32489 LC/MS Neg 926 2713.7 115.07645 142-62-1 8892 C01585 HMDB00535 caprylate (8:0) Lipid Medium Chain Fatty Acid 32492 LC/MS Neg 932 4362 143.10775 124-07-2 379 C06423 HMDB00482 catechol sulfate Xenobiotics Benzoate Metabolism 35320 LC/MS Neg 100001605 1906 188.98631 4918-96-1 3083879 HMDB59724 C-glycosyltryptophan Amino Acid Tryptophan Metabolism 48782 LC/MS Neg 100006379 1777 365.13542 180509-18-6 10981970 chenodeoxycholate Lipid Primary Bile Acid Metabolism 1563 LC/MS Neg 1123 5264 391.28538 474-24-9;474-25-9 10133 C02528 HMDB00518 cholate Lipid Primary Bile Acid Metabolism 22842 LC/MS Neg 136 5165 407.28029 81-25-4 221493 C00695 HMDB00619 cholic acid glucuronide Lipid Primary Bile Acid Metabolism 62571 LC/MS Neg 100020549 4512 583.31238 cinnamoylglycine Xenobiotics Food Component/Plant 38637 LC/MS Neg 100002253 3127 204.06661 16534-24-0 709625 HMDB11621 citalopram propionate* Xenobiotics Drug - Psychoactive 62479 LC/MS Neg 100020793 4400 310.08849 10403174 C16610 HMDB60463 citrate Energy TCA Cycle 1564 LC/MS Neg 1124 582 191.01973 77-92-9 311 C00158 HMDB00094 corticosterone Lipid Corticosteroids 5983 LC/MS Neg 272 5040 345.20713 50-22-6 5753 C02140 HMDB01547 cortisol Lipid Corticosteroids 1712 LC/MS Neg 356 4710 361.20204 50-23-7 5754 C00735 HMDB00063 cortisone Lipid Corticosteroids 1769 LC/MS Neg 273 4575 359.18639 53-06-5 222786 C00762 HMDB02802 dehydroisoandrosterone sulfate (DHEA-S) Lipid Androgenic Steroids 32425 LC/MS Neg 100000792 4745 367.15846 651-48-9 12594 C04555 HMDB01032 delta-CEHC* Cofactors and Vitamins Tocopherol Metabolism 62287 LC/MS Neg 100020416 3422 249.11323 84599-16-6 11536125 deoxycholate Lipid Secondary Bile Acid Metabolism 1114 LC/MS Neg 302 5294 391.28538 83-44-3 222528 C04483 HMDB00626 desmethylnaproxen Xenobiotics Drug - Analgesics, Anesthetics 46331 LC/MS Neg 100001787 3045 215.07136 52079-10-4 13393711 HMDB13989 desmethylnaproxen sulfate Xenobiotics Drug - Analgesics, Anesthetics 46106 LC/MS Neg 100001788 2250 295.02818 184679 dihomo-linoleate (20:2n6) Lipid Polyunsaturated Fatty Acid (n3 and n6) 17805 LC/MS Neg 1231 5730 307.26425 2091-39-6 6439848 C16525 HMDB05060 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 C03242 HMDB02925 docosadienoate (22:2n6) Lipid Polyunsaturated Fatty Acid (n3 and n6) 32415 LC/MS Neg 100001182 6034 335.29555 7370-49-2 5282807 C16533 HMDB61714 docosadioate (C22-DC) Lipid Fatty Acid, Dicarboxylate 39837 LC/MS Neg 100002952 5291.8 369.30103 505-56-6 244872 C19625 docosahexaenoate (DHA; 22:6n3) Lipid Polyunsaturated Fatty Acid (n3 and n6) 44675 LC/MS Neg 100000665 5525 327.23295 6217-54-5 445580 C06429 HMDB02183 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 HMDB06528 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 C16513 HMDB01976 docosatrienoate (22:3n3) Lipid Polyunsaturated Fatty Acid (n3 and n6) 32417 LC/MS Neg 100001195 5823 333.2799 59708-86-0 5312556 C16534 HMDB02823 docosatrienoate (22:3n6)* Lipid Polyunsaturated Fatty Acid (n3 and n6) 57467 LC/MS Neg 100015762 5850 333.27989 dodecadienoate (12:2)* Lipid Fatty Acid, Dicarboxylate 62276 LC/MS Neg 100020478 5146 195.13905 dodecanedioate (C12-DC) Lipid Fatty Acid, Dicarboxylate 32388 LC/MS Neg 100001102 2990 229.14453 693-23-2 12736 C02678 HMDB00623 dopamine 3-O-sulfate Amino Acid Tyrosine Metabolism 48407 LC/MS Neg 100006361 1556.2 232.02845 122136 C13690 HMDB06275 EDTA Xenobiotics Chemical 22163 LC/MS Neg 100001002 643 291.08339 60-00-4 6049 C00284 HMDB15109 eicosanodioate (C20-DC) Lipid Fatty Acid, Dicarboxylate 39831 LC/MS Neg 100002951 5200.9 341.26973 2424-92-2 75502 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 C06428 HMDB01999 eicosenoate (20:1) Lipid Long Chain Fatty Acid 33587 LC/MS Neg 100001335 5950 309.2799 5282768 C16526 HMDB02231 epiandrosterone sulfate Lipid Androgenic Steroids 33973 LC/MS Neg 100001287 4855 369.17411 22229-22-7 9929317 erucate (22:1n9) Lipid Long Chain Fatty Acid 1552 LC/MS Neg 1087 6355.6 337.3112 112-86-7 5281116 C08316 HMDB02068 etiocholanolone glucuronide Lipid Androgenic Steroids 47112 LC/MS Neg 100005403 4915 465.24939 9/3/02 270605 HMDB04484 eugenol sulfate Xenobiotics Food Component/Plant 48715 LC/MS Neg 100006171 3782 243.03326 95480-60-7 180632 flavin adenine dinucleotide (FAD) Cofactors and Vitamins Riboflavin Metabolism 2134 LC/MS Neg 327 2425 784.14985 146-14-5;84366-81-4 643975 C00016 HMDB01248 gamma-CEHC Cofactors and Vitamins Tocopherol Metabolism 44876 LC/MS Neg 100002094 3843 263.12888 178167-75-4 133098 HMDB01931 gamma-CEHC glucuronide* Cofactors and Vitamins Tocopherol Metabolism 42381 LC/MS Neg 100004243 2500 439.16097 glucuronide of C10H18O2 (7)* Partially Characterized Molecules Partially Characterized Molecules 61887 LC/MS Neg 100020014 3790 345.1555 glucuronide of piperine metabolite C17H21NO3 (3)* Xenobiotics Food Component/Plant 62290 LC/MS Neg 100020491 3951 462.17696 glucuronide of piperine metabolite C17H21NO3 (4)* Xenobiotics Food Component/Plant 62291 LC/MS Neg 100020492 3992 462.17696 glucuronide of piperine metabolite C17H21NO3 (5)* Xenobiotics Food Component/Plant 62292 LC/MS Neg 100020493 4039 462.17696 glycerol Lipid Glycerolipid Metabolism 15122 LC/MS Neg 1254 758 91.04007 56-81-5 753 C00116 HMDB00131 glycine conjugate of C10H12O2* Partially Characterized Molecules Partially Characterized Molecules 62145 LC/MS Neg 100020253 4005 220.09791 glycine conjugate of C10H14O2 (1)* Partially Characterized Molecules Partially Characterized Molecules 62146 LC/MS Neg 100020254 4335 222.11356 glyco-beta-muricholate** Lipid Primary Bile Acid Metabolism 62066 LC/MS Neg 100020214 4762 464.30176 glycochenodeoxycholate Lipid Primary Bile Acid Metabolism 32346 LC/MS Neg 1628 5236.1 448.30684 16564-43-5 12544 C05466 HMDB00637 glycochenodeoxycholate glucuronide (1) Lipid Primary Bile Acid Metabolism 52983 LC/MS Neg 100009264 4806 311.66583 glycochenodeoxycholate sulfate Lipid Primary Bile Acid Metabolism 52974 LC/MS Neg 100006641 4820 263.62819 glycocholate Lipid Primary Bile Acid Metabolism 18476 LC/MS Neg 342 5163 464.30176 475-31-0;863-57-0 10140 C01921 HMDB00138 glycocholenate sulfate* Lipid Secondary Bile Acid Metabolism 32599 LC/MS Neg 100001989 4750 254.62291 glycodeoxycholate Lipid Secondary Bile Acid Metabolism 18477 LC/MS Neg 100000436 5281 448.30684 360-65-6 3035026 C05464 HMDB00631 glycodeoxycholate sulfate Lipid Secondary Bile Acid Metabolism 52975 LC/MS Neg 100006642 4875 263.62819 glycohyocholate Lipid Secondary Bile Acid Metabolism 42574 LC/MS Neg 100004083 5020 464.30176 glycolithocholate sulfate* Lipid Secondary Bile Acid Metabolism 32620 LC/MS Neg 100001657 5011 255.63073 15324-64-8 72222 C11301 HMDB02639 glycoursodeoxycholate Lipid Secondary Bile Acid Metabolism 39379 LC/MS Neg 100002911 5033 448.30684 64480-66-6 12310288 HMDB00708 guaiacol sulfate Xenobiotics Benzoate Metabolism 46111 LC/MS Neg 100004208 2344 203.00196 22473 HMDB60013 hexadecadienoate (16:2n6) Lipid Polyunsaturated Fatty Acid (n3 and n6) 57652 LC/MS Neg 100009394 5398 251.20165 28290-73-5 HMDB00477 hexadecanedioate (C16-DC) Lipid Fatty Acid, Dicarboxylate 35678 LC/MS Neg 100001614 4615 285.20713 505-54-4 10459 C19615 HMDB00672 hexadecenedioate (C16:1-DC)* Lipid Fatty Acid, Dicarboxylate 61862 LC/MS Neg 100019975 4380 283.19148 hexanoylglutamine Lipid Fatty Acid Metabolism (Acyl Glutamine) 54907 LC/MS Neg 100001733 2780 243.13503 hexanoylglycine Lipid Fatty Acid Metabolism(Acyl Glycine) 35436 LC/MS Neg 100001527 2900 172.09791 24003-67-6 99463 HMDB00701 hippurate Xenobiotics Benzoate Metabolism 15753 LC/MS Neg 100000014 2106.9 178.05096 495-69-2 464 C01586 HMDB00714 homovanillate (HVA) Amino Acid Tyrosine Metabolism 1101 LC/MS Neg 117 1649 181.05063 306-08-1 1738 C05582 HMDB00118 hydrochlorothiazide Xenobiotics Drug - Cardiovascular 39625 LC/MS Neg 100002734 2046 295.95719 58-93-5 3639 C07041 HMDB01928 hydroquinone sulfate Xenobiotics Drug - Topical Agents 35322 LC/MS Neg 100001604 1395 188.98631 123-31-9 161220 C00530 HMDB02434 hydroxybupropion Xenobiotics Drug - Psychoactive 32882 LC/MS Neg 100001309 5084 254.09533 446 HMDB12235 hydroxy-CMPF* Lipid Fatty Acid, Dicarboxylate 62277 LC/MS Neg 100019794 1516 255.08741 hyocholate Lipid Secondary Bile Acid Metabolism 34093 LC/MS Neg 100001279 5046 407.28029 547-75-1 92805 C17649 HMDB00760 hypoxanthine Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 3127 LC/MS Neg 171 1291.2 135.03123 68-94-0 790 C00262 HMDB00157 ibuprofen Xenobiotics Drug - Analgesics, Anesthetics 17799 LC/MS Neg 1487 4925 205.1234 15687-27-1 3672 D00126 HMDB01925 ibuprofen acyl glucuronide Xenobiotics Drug - Analgesics, Anesthetics 38366 LC/MS Neg 100002406 4976 381.15549 115075-59-7 163959 indole-3-carboxylate Amino Acid Tryptophan Metabolism 38116 LC/MS Neg 100002185 1710 160.0404 771-50-6 69867 C19837 HMDB03320 indoleacetate Amino Acid Tryptophan Metabolism 27513 LC/MS Neg 100001034 2200 174.05605 6505-45-9 802 C00954 HMDB00197 indolelactate Amino Acid Tryptophan Metabolism 18349 LC/MS Neg 100000463 2286 204.06661 832-97-3 92904 C02043 HMDB00671 indolepropionate Amino Acid Tryptophan Metabolism 32405 LC/MS Neg 100001083 2795 188.0717 830-96-6 3744 HMDB02302 inosine Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 1123 LC/MS Neg 361 1602.1 267.07349 58-63-9 6021 C00294 HMDB00195 isobutyrylglycine Amino Acid Leucine, Isoleucine and Valine Metabolism 35437 LC/MS Neg 100001590 1420 144.06661 15926-18-8 10855600 HMDB00730 isoleucylglycine Peptide Dipeptide 40008 LC/MS Neg 100003169 1992 187.10881 868-28-0 342532 HMDB28907 isoursodeoxycholate Lipid Secondary Bile Acid Metabolism 57577 LC/MS Neg 100002488 4809 391.28538 78919-26-3 127601 C17662 HMDB00686 isovalerate (i5:0) Amino Acid Leucine, Isoleucine and Valine Metabolism 44656 LC/MS Neg 100000708 1564 101.0608 503-74-2 10430 C08262 HMDB00718 isovalerylglycine Amino Acid Leucine, Isoleucine and Valine Metabolism 35107 LC/MS Neg 100001452 1950 158.08226 16284-60-9 546304 HMDB00678 kynurenate Amino Acid Tryptophan Metabolism 1417 LC/MS Neg 98 2224 188.03531 492-27-3 3845 C01717 HMDB00715 laurate (12:0) Lipid Medium Chain Fatty Acid 1645 LC/MS Neg 181 5300 199.17035 143-07-7 3893 C02679 HMDB00638 linoleate (18:2n6) Lipid Polyunsaturated Fatty Acid (n3 and n6) 1105 LC/MS Neg 180 5535 279.23295 60-33-3 5280450 C01595 HMDB00673 linolenate [alpha or gamma; (18:3n3 or 6)] Lipid Polyunsaturated Fatty Acid (n3 and n6) 34035 LC/MS Neg 100001337 5450 277.2173 5280934 C06426 HMDB03073 lithocholate sulfate (1) Lipid Secondary Bile Acid Metabolism 62526 LC/MS Neg 100020823 4811 227.12 lithocholic acid sulfate (2) Lipid Secondary Bile Acid Metabolism 62527 LC/MS Neg 100020824 5028 227.12 malate Energy TCA Cycle 1303 LC/MS Neg 409 615.6 133.01425 6915-15-7 525 C00149 HMDB00156 maltotriose Carbohydrate Glycogen Metabolism 44688 LC/MS Neg 100000276 812 503.16175 1109-28-0 439586 C01835 HMDB01262 margarate (17:0) Lipid Long Chain Fatty Acid 1121 LC/MS Neg 891 5731 269.2486 506-12-7 10465 HMDB02259 methyl glucopyranoside (alpha + beta) Xenobiotics Food Component/Plant 46144 LC/MS Neg 100005864 1070 193.0718 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 C06424 HMDB00806 myristoleate (14:1n5) Lipid Long Chain Fatty Acid 32418 LC/MS Neg 100001198 5346.9 225.186 544-64-9 5281119 C08322 HMDB02000 N1-Methyl-2-pyridone-5-carboxamide Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 40469 LC/MS Neg 100001468 1668 151.0513 701-44-0 69698 C05842 HMDB04193 N2,N5-diacetylornithine Amino Acid Urea cycle; Arginine and Proline Metabolism 43591 LC/MS Neg 100004575 1367 215.10373 39825-23-5 10398396 N4-acetylcytidine Nucleotide Pyrimidine Metabolism, Cytidine containing 35130 LC/MS Neg 100001413 2040 284.08881 3768-18-1 107461 HMDB05923 N6-acetyllysine Amino Acid Lysine Metabolism 36752 LC/MS Neg 100001734 1059 187.10881 692-04-6 92832 C02727 HMDB00206 N6-carbamoylthreonyladenosine Nucleotide Purine Metabolism, Adenine containing 35157 LC/MS Neg 100001415 2164 411.12698 24719-82-2 161466 HMDB41623 N6-succinyladenosine Nucleotide Purine Metabolism, Adenine containing 48130 LC/MS Neg 100001664 940 382.10043 4542-23-8 165243 HMDB00912 N-acetyl-2-aminooctanoate* Lipid Fatty Acid, Amino 62059 LC/MS Neg 100020204 3943 200.12921 95555 HMDB59745 N-acetylaspartate (NAA) Amino Acid Alanine and Aspartate Metabolism 22185 LC/MS Neg 100000787 620.5 174.04079 997-55-7;997-55-7 65065 C01042 HMDB00812 N-acetyl-beta-alanine Nucleotide Pyrimidine Metabolism, Uracil containing 37432 LC/MS Neg 100002102 773 130.05096 3025-95-4 76406 C01073 N-acetylcitrulline Amino Acid Urea cycle; Arginine and Proline Metabolism 48434 LC/MS Neg 100001577 940 216.09898 33965-42-3 656979 C15532 HMDB00856 N-acetylhistidine Amino Acid Histidine Metabolism 33946 LC/MS Neg 100001293 900 196.07276 39145-52-3 75619 C02997 HMDB32055 N-acetylisoleucine Amino Acid Leucine, Isoleucine and Valine Metabolism 33967 LC/MS Neg 100001276 2325 172.09791 3077-46-1 2802421 HMDB61684 N-acetylkynurenine (2) Amino Acid Tryptophan Metabolism 48757 LC/MS Neg 100006378 2378 249.08808 N-acetylleucine Amino Acid Leucine, Isoleucine and Valine Metabolism 1587 LC/MS Neg 1082 2400 172.09791 1188-21-2 70912 C02710 HMDB11756 N-acetylmethionine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 1589 LC/MS Neg 1083 1787 190.05434 65-82-7 448580 C02712 HMDB11745 N-acetylphenylalanine Amino Acid Phenylalanine Metabolism 33950 LC/MS Neg 100001256 2597 206.08226 2018-61-3 74839 C03519 HMDB00512 N-acetyltaurine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 48187 LC/MS Neg 100005466 800 166.01795 159864 N-acetyltryptophan Amino Acid Tryptophan Metabolism 33959 LC/MS Neg 100001254 2630 245.09316 1218-34-4 700653 C03137 HMDB13713 N-acetyltyrosine Amino Acid Tyrosine Metabolism 32390 LC/MS Neg 100001104 1680 222.07718 537-55-3 68310 HMDB00866 N-acetylvaline Amino Acid Leucine, Isoleucine and Valine Metabolism 1591 LC/MS Neg 1084 1704 158.08226 96-81-1 66789 HMDB11757 naproxen Xenobiotics Drug - Analgesics, Anesthetics 12122 LC/MS Neg 1384 4155 229.08702 22204-53-1 156391 C01517 HMDB01923 N-delta-acetylornithine Amino Acid Urea cycle; Arginine and Proline Metabolism 43249 LC/MS Neg 100004523 858 173.09316 9920500 nervonate (24:1n9)* Lipid Long Chain Fatty Acid 52674 LC/MS Neg 100001231 6804 365.3425 506-37-6 5281120 C08323 HMDB02368 N-formylmethionine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 2829 LC/MS Neg 194 1543.8 176.03869 4289-98-9 439750 C03145 HMDB01015 nisinate (24:6n3) Lipid Polyunsaturated Fatty Acid (n3 and n6) 57810 LC/MS Neg 100015785 5657 355.26425 68378-49-4 11792612 HMDB02007 N-oleoylserine Lipid Endocannabinoid 57664 LC/MS Neg 100015641 5600 368.28063 N-oleoyltaurine Lipid Endocannabinoid 39732 LC/MS Neg 100003119 5610 388.2527 52514-04-2 6437033 nonadecanoate (19:0) Lipid Long Chain Fatty Acid 1356 LC/MS Neg 892 6068 297.2799 646-30-0 12591 C16535 HMDB00772 N-palmitoylglycine Lipid Fatty Acid Metabolism(Acyl Glycine) 42092 LC/MS Neg 100003686 5580 312.25441 2441-41-0 151008 HMDB13034 N-palmitoyltaurine Lipid Endocannabinoid 39835 LC/MS Neg 100003239 5560 362.23705 83982-06-3 N-stearoyltaurine Lipid Endocannabinoid 39730 LC/MS Neg 100003240 5782 390.26835 63155-80-6 168274 o-cresol sulfate Xenobiotics Benzoate Metabolism 36845 LC/MS Neg 100001806 2796 187.00705 11615528 octadecadienedioate (C18:2-DC)* Lipid Fatty Acid, Dicarboxylate 61860 LC/MS Neg 100019982 4676 309.20714 octadecanedioate (C18-DC) Lipid Fatty Acid, Dicarboxylate 36754 LC/MS Neg 100001615 5043 313.23843 871-70-5 70095 HMDB00782 octadecenedioate (C18:1-DC)* Lipid Fatty Acid, Dicarboxylate 61861 LC/MS Neg 100019978 4875 311.22279 oleate/vaccenate (18:1) Lipid Long Chain Fatty Acid 52285 LC/MS Neg 100008930 5655 281.2486 oleoyl ethanolamide Lipid Endocannabinoid 38102 LC/MS Neg 1137 6450 324.2908 11-58-0;111-58-0 5283454 HMDB02088 O-sulfo-L-tyrosine Xenobiotics Chemical 45413 LC/MS Neg 100005384 990 260.02343 514186 oxalate (ethanedioate) Cofactors and Vitamins Ascorbate and Aldarate Metabolism 20694 LC/MS Neg 100000841 603 88.98803 144-62-7 971 C00209 HMDB02329 palmitate (16:0) Lipid Long Chain Fatty Acid 1336 LC/MS Neg 424 5618 255.23295 57-10-3 985 C00249 HMDB00220 palmitoleate (16:1n7) Lipid Long Chain Fatty Acid 33447 LC/MS Neg 452 5475 253.2173 373-49-9 445638 C08362 HMDB03229 palmitoyl ethanolamide Lipid Endocannabinoid 38165 LC/MS Neg 1489 6300 298.27515 544-31-0 4671 C16512 HMDB02100 pantothenate Cofactors and Vitamins Pantothenate and CoA Metabolism 1508 LC/MS Neg 1024 1498.7 218.10339 137-08-6 6613 C00864 HMDB00210 paraxanthine Xenobiotics Xanthine Metabolism 18254 LC/MS Neg 100000453 2279 179.05745 611-59-6 4687 C13747 HMDB01860 p-cresol glucuronide* Amino Acid Tyrosine Metabolism 48841 LC/MS Neg 100006191 2420 283.08232 17680-99-8 154035 HMDB11686 p-cresol sulfate Xenobiotics Benzoate Metabolism 36103 LC/MS Neg 100001315 2890 187.00705 3233-57-7 4615423 HMDB11635 pentadecanoate (15:0) Lipid Long Chain Fatty Acid 1361 LC/MS Neg 980 5521 241.2173 1002-84-2;10002-84-2 13849 C16537 HMDB00826 perfluorooctanoate (PFOA)* Xenobiotics Chemical 62071 LC/MS Neg 100020208 5130 412.96642 9554 HMDB59587 phenol sulfate Amino Acid Tyrosine Metabolism 32553 LC/MS Neg 100001510 2156 172.9914 937-34-8 74426 C02180 HMDB60015 phenylacetate Amino Acid Phenylalanine Metabolism 57745 LC/MS Neg 100000011 2150 91.05535 103-82-2 999 C07086 HMDB00209 phenylacetylglutamate Peptide Acetylated Peptides 52925 LC/MS Neg 100009045 1630 264.08774 11579826 HMDB59772 phenylacetylglutamine Peptide Acetylated Peptides 35126 LC/MS Neg 100001417 2330 263.10373 28047-15-6 92258 C04148 HMDB06344 phenyllactate (PLA) Amino Acid Phenylalanine Metabolism 22130 LC/MS Neg 100000774 2208 165.05571 828-01-3 3848 C05607 HMDB00779 phenylpyruvate Amino Acid Phenylalanine Metabolism 566 LC/MS Neg 241 2515 163.04007 156-06-9 997 C00166 HMDB00205 phytanate Xenobiotics Food Component/Plant 598 LC/MS Neg 466 5908 311.29555 14721-66-5 26840 C01607 HMDB00801 pregnanediol-3-glucuronide Lipid Progestin Steroids 40708 LC/MS Neg 100003470 5145 495.29634 1852-49-9 123796 HMDB10318 pregnenediol disulfate (C21H34O8S2)* Lipid Pregnenolone Steroids 32562 LC/MS Neg 100001993 3868 238.07747 pregnenediol sulfate (C21H34O5S)* Lipid Pregnenolone Steroids 32619 LC/MS Neg 100002067 5000 397.20541 1247-64-9 pregnenolone sulfate Lipid Pregnenolone Steroids 38170 LC/MS Neg 100002129 5100 395.18976 1247-64-9 105074 HMDB00774 pristanate Lipid Fatty Acid, Branched 38271 LC/MS Neg 477 5773 297.2799 1189-37-3 123929 HMDB00795 propionylglycine Lipid Fatty Acid Metabolism (also BCAA Metabolism) 31932 LC/MS Neg 100001150 960 130.05096 21709-90-0 98681 HMDB00783 propyl 4-hydroxybenzoate sulfate Xenobiotics Benzoate Metabolism 48460 LC/MS Neg 100006264 3971 259.02818 162338-10-5 pseudouridine Nucleotide Pyrimidine Metabolism, Uracil containing 33442 LC/MS Neg 821 1100 243.06226 1445-07-4 15047 C02067 HMDB00767 pyridoxate Cofactors and Vitamins Vitamin B6 Metabolism 31555 LC/MS Neg 100001121 2185 182.04588 82-82-6 6723 C00847 HMDB00017 saccharin Xenobiotics Food Component/Plant 21151 LC/MS Neg 100000870 2000 181.99173 81-07-2 5143 D01085 HMDB29723 S-adenosylhomocysteine (SAH) Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 42382 LC/MS Neg 197 1832.4 383.11431 979-92-0 439155 C00021 HMDB00939 salicyluric glucuronide* Xenobiotics Drug - Analgesics, Anesthetics 33384 LC/MS Neg 100001332 1463 370.07797 sebacate (C10-DC) Lipid Fatty Acid, Dicarboxylate 32398 LC/MS Neg 100001211 1788 201.11323 111-20-6 5192 C08277 HMDB00792 S-methylcysteine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 39592 LC/MS Neg 100002749 880 134.02812 1187-84-4 24417 HMDB02108 stearate (18:0) Lipid Long Chain Fatty Acid 1358 LC/MS Neg 439 5872 283.26425 57-11-4 5281 C01530 HMDB00827 stearidonate (18:4n3) Lipid Polyunsaturated Fatty Acid (n3 and n6) 33969 LC/MS Neg 100001229 5395 275.20165 111174-40-4 5312508 C16300 HMDB06547 sulfate of piperine metabolite C16H19NO3 (2)* Xenobiotics Food Component/Plant 62295 LC/MS Neg 100020496 4112 352.08601 sulfate of piperine metabolite C16H19NO3 (3)* Xenobiotics Food Component/Plant 62296 LC/MS Neg 100020497 4200 352.08601 sulfate of piperine metabolite C18H21NO3 (1)* Xenobiotics Food Component/Plant 62297 LC/MS Neg 100020502 4481 378.10167 sulfate of piperine metabolite C18H21NO3 (3)* Xenobiotics Food Component/Plant 62299 LC/MS Neg 100020504 4630 378.10167 sulfate* Xenobiotics Chemical 46960 LC/MS Neg 100002528 616 96.9601 14808-79-8 1118 C00059 HMDB01448 tartronate (hydroxymalonate) Xenobiotics Bacterial/Fungal 20693 LC/MS Neg 100000840 610 118.99859 80-69-3 45 C02287 HMDB35227 tauro-beta-muricholate Lipid Primary Bile Acid Metabolism 33983 LC/MS Neg 100001250 4774 514.28439 25696-60-0 168408 HMDB00932 taurochenodeoxycholate Lipid Primary Bile Acid Metabolism 18494 LC/MS Neg 1629 5250 498.28948 6009-98-9 387316 C05465 HMDB00951 taurocholate Lipid Primary Bile Acid Metabolism 18497 LC/MS Neg 1648 5150 514.28439 145-42-6 6675 C05122 HMDB00036 taurocholenate sulfate* Lipid Secondary Bile Acid Metabolism 32807 LC/MS Neg 100001990 4750 279.61422 taurodeoxycholate Lipid Secondary Bile Acid Metabolism 12261 LC/MS Neg 1668 5257.4 498.28948 207737-97-1 2733768 C05463 HMDB00896 taurolithocholate 3-sulfate Lipid Secondary Bile Acid Metabolism 36850 LC/MS Neg 100001658 5027 280.62205 64936-83-0 440071 C03642 HMDB02580 testosterone sulfate Lipid Androgenic Steroids 35668 LC/MS Neg 100001548 4600 367.15846 651-45-6 119207 HMDB02833 tetradecanedioate (C14-DC) Lipid Fatty Acid, Dicarboxylate 35669 LC/MS Neg 100001613 4000 257.17583 821-38-5 13185 HMDB00872 tetrahydrocortisol sulfate (1) Lipid Corticosteroids 62793 LC/MS Neg 100020848 4276 445.19016 theophylline Xenobiotics Xanthine Metabolism 18394 LC/MS Neg 100000437 2356.9 179.05745 58-55-9 2153 C07130 HMDB01889 thymol sulfate Xenobiotics Food Component/Plant 36095 LC/MS Neg 100001757 4410 229.054 89-83-8 C09908 HMDB01878 thyroxine Amino Acid Tyrosine Metabolism 2761 LC/MS Neg 1094 4808 775.67944 51-48-9 5819 C01829 HMDB01918 tyramine O-sulfate Amino Acid Tyrosine Metabolism 48408 LC/MS Neg 100006092 1565 216.0336 30223-92-8 153005 HMDB06409 umbelliferone sulfate Xenobiotics Food Component/Plant 48674 LC/MS Neg 100006282 2440 240.98123 69526-88-1 129659 uracil Nucleotide Pyrimidine Metabolism, Uracil containing 605 LC/MS Neg 825 1086 111.02 66-22-8 1174 C00106 HMDB00300 urate Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 1604 LC/MS Neg 1134 757.1 167.02106 69-93-2;120K5305 1175 C00366 HMDB00289 uridine Nucleotide Pyrimidine Metabolism, Uracil containing 606 LC/MS Neg 535 1457.6 243.06226 58-96-8 6029 C00299 HMDB00296 ursodeoxycholate Lipid Secondary Bile Acid Metabolism 1605 LC/MS Neg 1135 5055 391.28538 128-13-2 31401 C07880 HMDB00946 vanillactate Amino Acid Tyrosine Metabolism 54910 LC/MS Neg 100006129 1625 211.06119 2475-56-1 160637 HMDB00913 vanillylmandelate (VMA) Amino Acid Tyrosine Metabolism 1567 LC/MS Neg 1111 941 197.04555 55-10-7 1245 C05584 HMDB00291 xanthosine Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 15136 LC/MS Neg 100000299 1075 283.0684 146-80-5 64959 C01762 HMDB00299 xanthurenate Amino Acid Tryptophan Metabolism 15679 LC/MS Neg 100000015 1476 204.03023 59-007 5699 C02470 HMDB00881 METABOLITES_END #END