metabolite_name Mouse 1 Mouse 2 Mouse 3 Mouse 4 Mouse 5 Mouse 6 Mouse 7 Mouse 8 Mouse 9 Mouse 10 Mouse 11 Mouse 12 Mouse 13 Mouse 14 Mouse 15 Mouse 16 Mouse 17 Mouse 18 Mouse 19 Mouse 20 Mouse 21 Mouse 22 Mouse 23 Mouse 24 Mouse 25 Mouse 26 Mouse 27 Mouse 28 Mouse 29 Mouse 30 Mouse 31 Mouse 32 1,2,3-benzenetriol sulfate (2) 41373 54800.0039 52345 299147 20224 28752.998 23102 89287 26831 97521.9922 27920 93444 1,5-anhydroglucitol (1,5-AG) 8740582 9211264 8657315 8413231 8488052 9713218 8920487 7255304 10532845 9382952 12413076 12275075 11182439 9978352 10097424 10243065 7605946 7329912 6115768 7505736 8205382.5 6139873 9216938 8482480 10761740 8418372 9485273 9927689 8036248 7308146 7915494 7838670 1-(1-enyl-oleoyl)-GPE (P-18:1)* 9716595 7329033.5 6518897 7177974 9144807 7674798.5 12496956 10878335 11209263 6280174 3152286 6661188 6206807 6003937 12012118 12788064 6151301 6870878 5742249 6036389 6804003 13370513 10385974 12397786 4996611 5860160 7328829 5450231 8453407 10298076 12673018 13072865 1-(1-enyl-palmitoyl)-GPE (P-16:0)* 66454112 52557172 43950164 50014088 67813232 50451908 87729384 74071368 67102528 42992552 46783456 42213060 39271948 38569824 60331376 67099544 32651660 42315908 33845636 34015344 38118244 73669280 58968124 58624056 29339546 32266348 41433756 29801888 39705520 52558868 67952672 61897700 1-(1-enyl-stearoyl)-GPE (P-18:0)* 19808636 11645060 9728081 10840916 21166592 11087305 15869662 15443743 15580523 6749197.5 5031445 7661887 8902643 6687613 11638090 10020695 5636737 8278838 4147922 6491519 5066872 12376413 9904854 9116976 5037896 5099195 6937151 4254330 8132987 7950705 12940246 8952941 1-arachidonoyl-GPC (20:4)* 2055283 1596961.875 1492128 1480485.125 3146466 1745888 5492740 4491352 5357853 2696280 3359043 2624146 2938659 2190834 4341415 5575508 2481068 3181934 2440934 2063379.875 2576031 5683669 5352136 5472706 1864719 2173003 2749141 2317886 3333934 5647626 7388480 5505779 1-arachidonoyl-GPE (20:4)* 15692244 12257900 12045568 13407778 20748096 12663175 27542156 31268924 26364444 14305913 12206337 13348575 13958773 13587198 22440274 24841896 13216161 15549515 16712586 15598479 16062175 34203432 32033882 29053492 10822174 14376314 17290324 14490761 19285416 29589304 30470958 26963432 1-arachidonoyl-GPI (20:4)* 8724876 9058310 7138125 8834319 14029359 7579541.5 16182388 17555156 14962179 11606760 3837945 10698489 8059183 10224274 12146717 16183780 4764842 6507165 5506997 5392033 5101889 5964466 8236485.5 7275351 5090057 4886041 4674110 4653230 6107719 7475025 14949975 5450328 1-arachidonylglycerol (20:4) 2576828 2033396 1204022 2570095 2489556 1360347 4186855.75 5795159.5 6002703 2269897 2685665 2533658 3465232 2783880 7587578 7353649 7098703 6136618 4417988 4244094 4060508 11545651 10074736 10617337 4796146 4062087 5790466 3192986 10122895 15627647 23032784 15968539 1-dihomo-linolenylglycerol (alpha, gamma) 1933763 1141249 618206 995895 1893841.875 645961 2009025 2441537 2565934 1066740 540010 1452835 1130830 1446286 1424172 2644185 3664779 1415510 1677281 951843 1845375 2216705 3984769.75 3643497 1245954 1649932 1522211 1703627 1766124 4311009 5203119 2287680 1-dihomo-linoleoylglycerol (20:2) 558786 419016.0313 132732 194521 541220 157439 818780.9375 806225 1006415 361626 91968 365183 466462 393183 834858.0625 1125497 1336423 780274 303290 433237.0313 490025 919582 1464104 1741743.875 1187115 812770 1319334 1731976 2437466 1106047 1-docosahexaenoylglycerol (22:6) 2223800 1538752 896938 1703319.125 1414448 1078158 3177791.25 3964289.25 4371488 1880656.875 1774532 2155399 2434275 1906504 4501469 4349829 4631176 3490588 2736324 3374582 2843886 6236115 5157704 6392753 2636578 2569853 3566600.25 2328623 6961017 7381565 10964891 9388946 1-linoleoyl-GPE (18:2)* 5525944 4263335 4034481 4341323 7259865.5 4239257 10401441 10196734 8242436 3929650 2899287 3696361 4765166 4437283 7240326 9168199 4827283 5839798 4909853.5 3745111 4394152 8542984 8879142 8738983 3195647 3754767.25 4352925 4052570.25 5105738 7800280 9780365 7227488.5 1-linoleoylglycerol (18:2) 46060164 26162932 18377344 34700884 23120028 14064451 29984872 61225788 53899348 19654414 17400374 21691876 23136684 16663855 70112640 46640652 77003416 86049528 49065084 86517176 54536168 97108696 86711072 153455552 80210328 37463456 89232624 63210264 56760512 173499408 142436704 98055912 1-linoleoylglycerophosphoserine* 2291391 1940324 1400708.125 2185254 3896171 1699485.125 4117218 5032203 3809186.25 2220272 1152927 2496886 2271066 3180792.75 4124220 4404017 2130905 2998321 2366066 2228995 1995292 3063421 3714012 4461673 1571594 1673457 1402837 2085823 1938807 4086954.75 5786006.5 3155921 1-margaroylglycerol (17:0) 8539310 6817130 4834903 5437151 10799929 8959961 12226459 15206838 15632226 9877362 6283859 9181351 12699845 10448254 12027440 16397890 10782905 15716408 13049376 13277653 14252883 25103640 23110660 18208948 15703772 14167468 13573138 12631136 17752884 16601988 24960150 20949792 1-myristoylglycerol (14:0) 2688774 2033530 2072340 2501419 1949527 2752422 3854023 3831486 3953050 1844129.875 1702539 2402244 6606620.5 1845377 3552911 8300402 3905187.25 3331141.25 2330551 1872164 3174453 5210102 4262780 6602758.5 1686654 2766273 2837350 3486583.25 3451570 6324495 6784357.5 5791988 1-oleoyl-GPE (18:1) 21696816 17185800 15294272 16594705 24279058 15986322 32067070 30254536 26459896 15217497 9303303 15498519 14965434 14882127 27336084 28245296 14073116 15981043 15578357 13642191 17113444 36254968 30506872 32035718 11435790 13709673 19294152 14384827 19696904 28058522 30370696 30389188 1-oleoyl-GPG (18:1)* 7533619 5678826 6047194 7558206 12729573 8238880 15165552 17209288 13374826 8875568 6168580 8318230 9563914 7765062.5 12945483 17151686 16075241 15858834 15391462 15097812 18947946 27935032 34088144 34463704 8581972 12275300 14388024 12147211 16506883 34495232 32620964 26186444 1-oleoyl-GPS (18:1) 7197869 4921239 5257736 5235890 6502260 3320521 13233905 11681804 15094396 6776923 2573149 5493739 7842585 6655119 12973401 14425397 7772726 10179796 8212023.5 6631925 10284166 16355806 13819095 17058492 4818593 7219839 7815514 7285680 11022996 15363858 20476832 15005001 1-oleoylglycerol (18:1) 44060248 21822180 22436972 36282612 26722332 25627196 45886300 50708344 57448648 26955392 19258696 27726670 26497200 20159848 53218152 52893092 99658784 51014876 47926840 38628816 71302000 97185640 110909640 160201072 28360008 65041536 49963384 65534244 73253072 149336064 139520304 109733360 1-palmitoleoylglycerol (16:1)* 4799220 3665933 3932052 4859870 4511156 3265009 8198579 7940344.5 7050196 4098851 3664658 3953940 3316296 2826671 7826414 8764560 5792459 3357438 4593425 12051279 6159579 22095332 7557823 18337414 5584121 10883347 5122093 8680984 14599743 16070763 20290398 1-palmitoyl-GPE (16:0) 69836232 63702192 47954888 50620100 74322552 59828492 112370592 95943944 81897488 48504844 58583992 50010604 44196036 41881580 70501392 76713944 48169884 52273824 50532016 43005552 57977408 101247544 87412056 94553160 35926024 45594252 58813888 46310028 52944888 79885048 92740400 84455744 1-palmitoyl-GPG (16:0)* 93161808 80849432 68706832 88542200 126667392 94523760 162384752 194725088 212880528 94710528 97118784 116674976 109524680 92338504 166478912 179193232 103604920 111760616 129883488 101237960 138139936 224617072 222006336 239988288 81095344 105564312 123849760 103253816 124977304 197756848 227270496 204799200 1-palmitoyl-GPI (16:0)* 7836167 9552601 5429947 8344811 11503486 9949089 14780837 22749758 13521840 8343609 11478278 10273087 7070832.5 7529215 9987409 10688830 4097357 6595604 6916507 6234237 6819583 12392178 13801426 12901306 5250843 5338250 9416650 6043174 6642220 10488245 10724217 7445934 1-palmitoyl-GPS (16:0)* 4786649 4857754 3448148 4426658 7535855 4843147 8758551 10606370 10551164 4865367 13536942 6220963 4706090 4842384 10079296 8025279.5 6302199 6533381 7802028.5 5397584 7833998 11153040 10991290 12229126 3894717.25 5829172 7212996 5305110 7043741 10450802 10830376 10955539 1-palmitoylglycerol (16:0) 136725536 87544568 67470768 92639392 131138640 95626072 169078704 186365184 172811952 101941888 98693248 109803520 103966144 98865200 126194288 160732224 244415616 140079376 136498048 154888928 148238880 262879104 307597312 350034272 78037256 117117880 164429344 188451872 144188928 318792704 460164032 226078544 1-pentadecanoylglycerol (15:0) 903982.9375 830338 630774 1097755 681511 943461 1109455 1145741 542957 807531 560447 980993 1364920 1653860 1008058 912067 1862040 1407848.125 1789652 1993270 1810210 1011207 1174347.125 1399505 816313 1195688 1539888 2183672 1877782 1-stearoyl-GPG (18:0) 5812180 4029453.75 2988501 4362431 6213569 5562655 11009554 10884091 13589595 5886005 4161592 5958832 5960276 5238219 9982636 12851862 8516269 7495901 7758695 7594306 9295033 15952653 14772518 15049921 5060082 7434066 8346544 7319806 8675253 15067342 14622874 13989443 1-stearoyl-GPI (18:0) 17160012 16122988 11730864 13598834 23551212 16331270 35491432 37511736 31939004 19120038 14401432 18628532 16457852 20792624 28132208 29628964 10980891 15253849 14611737 13507716 14599454 29175456 26412404 22696828 11112428 13012995 15180583 12038507 14758608 21128204 24480488 19062760 1-stearoyl-GPS (18:0)* 63740180 48119464 39813796 49933200 67140768 54373780 118432880 118494976 128059256 58790540 34026536 58548092 59156988 56646440 131286272 103095096 60900584 60235604 57876656 48561892 61662004 122665720 102563752 113306576 36085688 54098552 61620584 55095460 64151204 97143304 120112496 105359728 10-heptadecenoate (17:1n7) 85445536 71793880 70597312 82356952 79005632 72579728 114510632 138621552 112362776 73698848 48942080 79985712 67201600 61860404 118585728 119960536 106185928 93281968 104470168 92028824 138141232 215103792 179598448 225470224 63781288 92813648 98568424 93187832 143350048 198697968 186726784 175000256 10-nonadecenoate (19:1n9) 43934176 31919936 30370642 40874496 40472956 34675936 63222608 82695688 77178400 40414320 20012800 42882736 38131376 36852792 85159072 75715376 68531144 57407504 55620684 48213208 69523616 142247392 117292688 142649600 34192496 56345244 58951372 52673188 87441680 140917344 132802640 111505280 10-undecenoate (11:1n1) 355403 168801 280336 303690 456993 523831 503093.9688 325252 291784 385294.9688 581803 562845 476244 354582 551749 215837.9844 498783 311021 383070 405935 352310 245770 413432.9688 516758 12,13-DiHOME 7539121 8327675.5 10939946 12212491 9718738 11265544 7496879 10233093 7286595 6754074 3806068 7524681 5286502 5805270 6551612 5727678 8239634 6872682 7325591 9919601 10472068 8381651 8322259.5 9977695 5410920 6425275 8784010 8471594 6045954 12284391 7392536 6618897 12-HEPE 96917608 96142520 103383944 91058168 91746376 103960416 128259992 104385896 88532328 83844176 117875960 92029704 86390544 75149144 78548248 84755040 105384432 108600216 75646024 80241672 122527304 66839228 75497408 113583112 79153928 78726208 69204592 74834600 75500400 83864528 85210128 99312704 12-HETE 612484608 458046304 548658176 447728064 535127008 625559936 817589184 598094784 628289664 570701952 755645184 514821312 630671680 566990720 657676992 607460032 728119360 768149312 487242912 451976288 663570304 389037600 496812480 656149568 502993184 582310208 384504672 416175392 639471040 519292576 673204672 672746048 13-HODE + 9-HODE 751025984 727503232 878875136 904393280 753550592 906967104 821765376 945122944 655587136 576563584 1188767104 720288256 519763072 483277088 556001088 515697472 765070848 776555776 649876224 893179648 1070567680 672418688 801300672 1186540288 552079232 662735808 753851392 710390784 633743936 1054158464 912907648 716454080 16-hydroxypalmitate 8862831 10388313 9650348 8882844 12095462 10233304 10543101 9678306 7867322 8359415 9391333 8866834 7558365 8557493 8205796 8117086 6436212 8089538 8079328 8212080 8029992 6543718 8497303 8365669.5 8232961 8842523 9207822 8464543 6563563 8163868 7821809 6887468 17-HDoHe 228924016 172478704 202828256 220659280 179363984 203643904 290103584 221460240 231136768 220992496 287692768 220493488 253865232 185421056 240527344 201237312 186216304 218588320 162850064 158651152 203826688 131116528 167902784 206629040 175182016 168795200 142709264 152368752 232602768 178520080 215835904 212348320 17-methylstearate 14891034 8596408 10563639 9558393 13902797 13063441 19013168 22688810 22843838 15077778 4560060 15005924 1303419 11626386 18882808 26512470 16794062 16738647 12957641 10121679 19971992 38720064 28413862 34229544 9128715 13434307 16232264 14380502 21847598 32151068 34624344 28183008 2'-deoxycytidine 1731963 1723803.875 1455663 1537068 1606407 1478557 1491356 1487910 1580344 1382683 4209186 1489673 1306780 1505537 1550740 1418590 1948820 2249001 1752139 1693660 1958283.125 1615939 1901670.125 1887397 1907707 1944523 1774954 1977392.875 1682060 1866470 2401634 1850734.125 2'-deoxyinosine 310541 54876 270792 746418 373381 79360 99797 450793 370733 193183 549194 104522 2,3-diphosphoglycerate 2146046 1734697 1212400 964756 1644708 509254 280430 441132 169551 1303160 161463 148955 780476 1805869 2400890 1243003 280763 736867 1891487 1540939 623695 821641 2000900 296576 631309 1294200 1353057 2414840 1287799 987678 1208675 676428 2-aminophenol sulfate 143834 111917 148059 134470 195717 165220 216718 196898 74772 75947 78182 114776 81078 66559 167429 25976 36865 25580 88583 76295 114760 96995 110219 120309.9922 2-arachidonoylglycerol (20:4) 1432837 961775 777403 1177363 1326946 912687 2814052 2803181 2451089 1435402 2112359 1299327 1810325 1552842 2984111.75 3353644 2085656 2268285 1723258 2200467 2175752 3129926 3327020 3423996 2206983 2178817 2014203 1626738 4024885 4884396 6700870 4653463 2-docosahexaenoylglcyerol* 855043 642092 480119 510399.9688 839059 473975 1320950 1321346 1491085 875001 930043 762173 905661 816142 1304703 1912413 1312481 2031068.125 886980 1118605 965824 1520945 1519428 1577775 992946 923339 989047 888081 2006990.125 4184323.75 2803305 2535567 2-hydroxy-3-methylvalerate 97174 152842 257012 222674 171715 149800 221036 249475 582706 925614 1555418 664641 712767 510344 769511 565332 428222 141035 187416 181760 225531 348879 298171 280758 193571 380702 429706 501065 163560 218773 133216 321341 2-hydroxydecanoate 914704 1052896 1078380 914002 831021 903543 1072961 969427 848438 689324 806962 977738 986410 689679 705255 801155 787414 768372 890273.9375 928685.0625 828764 743222 804674 626845 843366 896621 1020920.063 1002187.063 741789 928631.0625 951319 718614 2-hydroxyhippurate (salicylurate) 49828 68929 100249 49552 54552 20977 33945 38058 43488 43409 23294 86679 89165 50764 80640 75479 38698 72635 41497 91409 46569 61482.9961 2-hydroxyoctanoate 233649.9844 468834 263192 324907 194617 298810 279620 252312 259189 417568 316169 327344.0313 264111 343123.0313 240199 364438 202832 363568 328698 360931 312348 97936 452782 383224 291352 539726 377326 262258 388613 375142 245193 2-hydroxypalmitate 50902816 55313480 51055440 54966372 59874440 49447764 78103240 87668616 60318160 42876084 52662936 47946704 53356156 52045848 74802656 79347216 28464652 34939840 38194620 33611680 32973530 69801928 66297088 58119784 30528146 36097812 39209208 37866064 45421768 59922856 64783728 54350400 2-hydroxystearate 14719900 15058115 12290143 11651069 13694491 12607853 20168924 20035560 13745962 12171501 10073088 11810415 14553858 13948330 20491324 21330310 8858284 10776196 5873103 7390452 8011501 15250057 14513350 10210013 8355529 9746193 11440024 10061178 11161230 11161733 17059754 14240836 2-linoleoylglycerol (18:2) 25235188 17584056 14018837 23436468 14136864 13679231 23990108 38917352 33632536 15101001 8356450 15268846 14824151 20659984 42433968 39621224 47780924 40296188 20596596 56271948 26290118 49524140 39945452 59773096 50781836 45660556 37200224 27429672 49463520 65384640 71205992 85778952 2-myristoylglycerol (14:0) 1650330 1538510 1378506 1186277 1218485 2701068 2733143 2347725 2981027 1686224 921688 1634578 1486167 1739186 1925371 2942828 2274719 2682335 1734535 1135259 1626008 2452470 2790487 5130924 795209 1208862 2217582 4415732 2197231 3257121 4361454 3745093 2-oleoylglycerol (18:1) 33583056 17781592 16683612 26214416 25976552 19950298 34983040 37239856 40071920 24785280 13265026 26142856 19890796 20583072 32632308 33470220 55085600 33010478 36634760 29174928 38279496 51967588 61638948 75676280 21617292 31481556 32326048 32048452 44446868 71551416 90243272 65878772 2-oxindole-3-acetate 95737 94374 188186 153481 127730.9922 263247 123385 186836 49597.9961 59517 106334.9922 252482.0156 231664.0156 92812 57022.0039 61486 43723 44639 25661 81178 212751 39989 84695 104588 79690 100661 181538 2-palmitoleoylglycerol (16:1)* 2806623 2250108 2304552 2461906 2413946 1893509 5222298 4108298.25 3477271 2524159 2329768 2236114 2295677 2224184 3743644.75 5445100 1944423 12456025 3208986 1374662 11650139 13004796 17620796 8221422 1328911 3072965 13269026 2831887 12500418 18064484 22934036 10463192 2-palmitoylglycerol (16:0) 79423512 46446116 32321872 46038972 64483412 36332720 75128272 92888088 74522664 62735956 33373844 47751380 47989996 59828824 51083860 101113176 119061112 60341584 79228456 42957636 95126216 94653040 139829808 133660528 107826472 62436012 49658660 59528028 69802768 134179464 142681808 103779904 2-stearoyl-GPE (18:0)* 5432572 2847410 4843276 2403140 7521118 4737182 9687544 5584401 3815675 2440517 2278771 3502335 1437976 2438724 2835321 5800555 3638776.75 2597347 2780718 1872062 2573826 6966961 5211203 5506850 1664085.875 3065553 2603463 2667932 2432316 4983933 4868221 4073913 3-(4-hydroxyphenyl)lactate 1239187 1671807.875 1275699 1431195 1455417 1620144 1425469 2044517.125 1399323 1292068 1641609 1496022 1515760 1854228.125 1986992 2172167 1294806 1647012 1464388 1744701.875 1820965 1179220 1782845 1610620 1574369 1838194 1625747.125 1787883 1122874 1309120 1776797.875 1619874 3-hydroxydecanoate 1029508 1453201 898963 847478 860071 748467 1062812 700974 765536 1066755 1682562 1529626 1412541 820201 755557 981298 2494435 1091544 1473066 1042891 1870729 1483315 1543864 1697277 925527 1118862 1658800 1552622 937129 1699741 1432646 919893 3-hydroxylaurate 1752507 3352013 1510467 1340764 1179475 1140838 1935455 1009968 1133611 1763396 2696540 2292841 2853325 1153667 1351463 1237988 5377450 2071358 2931285 1885422 3088361 2218819 2394565 3496283 1327760 1565313 3262532 3183452 1639386 3111652 2619274 1281733 3-hydroxyoctanoate 839028 1047434 785276 850148 733507 945594 998001 925901 797756 798954 1216285 988034.9375 935933 666420 623875 728093 1076889 796432 918243 962962.9375 1269004 1003021 1017290 1117469 741189 711966 1240471 1187843 598673 1039739.938 954833 689225 3-indoxyl sulfate 2538343 2573125 5298697 2544240 2831023 3627568 3641807 2467310 1238827 1368601 1614876 908468.9375 1723156 1766766 1708041 1955490 4370297 2899578 1659142 1459288 2145309 1526227 1983664 2306530 699530 1490105 1252460 2007641 1696944 1661223 1524226 1548324 3-methylhistidine 88718 36754 41185 41931 184852 85178 67623 125461 142785 161554 188588 168951 165427.2969 56462 113960.9922 167998 119502 100689.6016 113102.1016 106657.3984 3-phenylpropionate (hydrocinnamate) 435585.0313 643943 304164 787876 195110 238289 396714 86050 295755 592853 192255 400625 466705.9688 287695 189966 207776.0156 529182 634493 330041 525344 1193428 384374 477464 582666 585361 117126 357403 567586 244685.0156 524732 396854.9688 206718 3-phosphoglycerate 19566364 17025404 17243804 21692546 16605416 15376212 14966546 15157839 10615101 15460439 17333698 13839546 17157952 17288340 21446960 17895048 16567168 14356873 18320220 18279720 17640548 14715397 19958592 15049917 17885818 18169108 17389656 20078878 17800080 17761036 19871490 13666420 3-[3-(sulfooxy)phenyl]propanoic acid 1172850 1755864 1999686 1675974 1405994 2024684 1357743 1246623 127760 416865 264021 112689 260952 323223 62145 4-allylphenol sulfate 48124 32256 39850 173751 153052 157885 171709 24550 23360 19763 55399 51565 67621 52366.9961 4-ethylphenylsulfate 272434 141046 443140 528306 87188 457955.0313 26862 966246 20804 460122 152864 622633 935633 442709 339004 4-hydroxy-nonenal-glutathione 560065 684730 822858 1032978 1029463 1063198 999087 1230854 650198 806730 8405724 571587 450960 371214 274344 542003 138240 466121 725458 676071 720110 899593 555697 539781 1141119 621881 814741 439382 345593.9688 567327 445386 311649 4-hydroxyphenylpyruvate 554878 701567 456119 552663 458657 553335 610001 707493 572432 511758.9688 390496 361543 383266 528041 386791 614769 351859 475845.9688 432144 538901 398563 296153 419305 469282 496446 454789 440461 354598 426479 427269 370276 438597 4-methyl-2-oxopentanoate 1210486 1359630.125 1027484 1072912 1362589 1096338 1081650 1361285 1241611 1172013 940379 925356 965948 867488 815222 967246.0625 1682067 1485021 1931399 1372607.125 1420707 1012621 1463458 1371231.875 1524290 1480966 1469302.875 1422705 1252845 1443749.875 1862121 1274650 4-vinylphenol sulfate 114101 75605 1060102 52107 637654 944939 1009465 1292352 241649.0156 182722 69267 93690 103040 103932.0078 5-dodecenoate (12:1n7) 2820214 3168024 3802539 3199583 3006473 3502503 3184835 2190352 3116049 2126578 5096994 3578923.75 2873634 2365892 3572638 3369671 6504853 3318997 3828782 3312208 4860776 4150171.75 4603725 5888070 1839914 3943991 3798749.75 4798929 4063642.75 5797723 5009963 4978968 5-HETE 33132444 32226960 23266288 24744968 38007184 25030240 30508816 32927722 33555932 29774680 27806616 29309856 23832268 27529056 35622612 36512972 23739278 26675838 31009512 25493592 35219592 31990796 38864176 31048956 26112112 30771964 34717620 24703544 31641448 34923612 39123020 26195104 5-KETE 12016387 12636989 11734176 11560531 14409640 12830643 12763132 15094259 14696359 13454515 6798870 11190743 10100128 9571160 12589781 13150347 7231789.5 8282074 13583640 14450996 14318994 19867092 17896062 12843186 10974196 12506267 14932263 13992261 12366313 16174900 16064479 12311219 5-oxoproline 513210336 539910592 534334144 471006912 564473216 547600512 506419200 523609856 470699360 516241088 160802544 482866176 493757376 580786304 546852544 559626368 605767488 580923136 535118048 624959488 597156288 522508064 612482368 624201664 547505408 639739968 617416064 632490944 600454592 664780288 726987776 600775744 6-keto prostaglandin F1alpha 146713408 165522672 157289936 130271664 179335712 179958464 179215344 164117520 143366896 143232400 294802848 156208608 155292768 136412656 136467968 139299216 175928352 180010640 148278784 167465424 166317392 143701408 175407632 155947520 136645968 153663600 152881536 134635056 138658592 155714400 185925824 137951392 6-phosphogluconate 9279629 8957515 8588429 8717987 6926208 8997658 8411210 8851452 5874546 7102445 9444835 7207547.5 6930121 7067470 7581761 7106385 5773831 5280856 5351513 6082175 5978743 4986632 6276451.5 5523419 6141902 5583846 6209374 5686367 5365983 6052347 5946396 4614118 7-ketodeoxycholate 135070 210522 401678.9688 446382 649396 1025970 89547 66038 69491 75468 8-hydroxyoctanoate 2307191 1971644 2130577 2294496 1845178.875 1805935.875 1483562 1879040 1755530.875 1817335 2178537 1607795 1461636 1686696 1485334 1382289 1032917 1292834 1535598 1859036.875 1818631 1403834 1748324 1685163 1583240 1695036 2221064 1956036.125 1575262 1991133.875 1815466 1583188 9,10-DiHOME 7364933.5 7685846.5 9445810 14021699 9009540 9694346 5346536 7614517 6718259 6632077 2198492 5047002 3489993 4599445 5858295 3945589 4175623.25 4058665.25 7332591 9476159 9407119 7896823 8071837.5 9019158 3560114 5145228 8557290 8386023.5 4809813 8745721 6552205 5151133 adenosine 2'-monophosphate (2'-AMP) 60655492 67907992 63845176 64403136 67422608 67261560 65163596 65948028 70285808 67748912 37752212 66112052 69743840 62984680 59944228 69203320 43146236 54683184 47938136 51395828 50927060 44326252 46816624 54678588 63884172 50585828 54467392 45869952 50101608 57534808 51853728 54314272 adenosine 3',5'-cyclic monophosphate (cAMP) 218088 303270 229204.9844 312093 309082 250013 231606.9844 255258 296118 235075 98319 214897.0156 232289.9844 180800 198912 171640 131179 179868 157641 264712 179481 166294 176376 167639 177806 189129 208817.9844 171573 181801 161625 195563.9844 177925 adenosine 3',5'-diphosphate 1136121 1127621 968949.9375 953910.9375 951798 1039102 863275.9375 802676 1130847 1091489 344196 846368 1174641 841074.9375 878621 1055253 524016.0313 706033 560432 607833 772889.0625 536736 609659 700440 716762 559411 582430 507096 632065 593482 572190 603518 adenosine 3'-monophosphate (3'-AMP) 20971216 20250640 23039788 23310038 18285892 22636686 25122264 20684282 21663164 23385076 7715569.5 21140112 21777832 21360000 16052425 18075968 3787342 4614663 3770707 3845462 3856238 2322517 3408475 3548938 7209458 3379785 3883222.75 3769977 5724595 3475963 5514445 3598858 adenosine 5'-diphosphate (ADP) 522190 793103 847251 531706 557677 447304 1115125 738403 364964 313002 598406 232756 782757 616539 234250 585670 498439 298017 475250 380047 659085 246157 642480 513368 303819 513936 506379 adrenate (22:4n6) 293268032 234281584 121783952 169684768 304032992 221940768 441623936 416629216 508508512 256910160 240948032 276136960 301956896 274544800 458726528 517578528 376741600 345321024 302374208 261187184 294283072 484835392 499308960 477573024 266687312 321048128 289692288 275857472 390368128 486242528 623557824 528366112 alpha-hydroxycaproate 338471 342257 338735 424284 496226.9688 454015 361195 469285 471447.0313 432106 249805.9844 300985 327760 371409 369902 277382 173446 336604 359239 405822 303785 316519 353668 375506.0313 437459 428650 381304.9688 328174 336743 457730 341710 300825 alpha-hydroxyisocaproate 363562 132450 111995 516315 153674 175597 180686 239951.9844 259408 429475 340031 316488 287040 157708 293317 364427 330053 187289 124821 163481 137777 216725 208393 509749.9688 140223 286740 181918 231981 110479 300795 256121.0156 anserine 6517922 2376540 2092840.875 9671715 1370599 1921283 2067322.875 4329757 2521423 1397323 1557204 2561518 1667912 1182535 4753450 1257879 1555793 1817444 1495112 1698770 1340776 1255794 1463941 1378344 3978430 1426141 1960016 1798970.125 1165973 1273750 1387464 1211917 arachidate (20:0) 77076288 76236224 48420128 58785616 84624976 55276916 119184488 115614648 108150760 62057884 28019100 83248736 78081384 62898944 114946936 122184408 92876032 93270656 63234924 66479464 69825840 131220528 111230200 123596920 70985608 76806144 83414368 74979824 102884888 136052640 143176176 109046456 arachidonate (20:4n6) 1480594048 1224286080 1059206272 1004085760 1627268992 1123410176 2000047488 1931426688 2239099136 1468208640 1037717440 1332031616 1509980160 1432788352 2329242624 2473245952 1710352128 1460259712 1538321792 1215456640 1426012288 2164424448 2167743232 2041876096 1188020480 1419182848 1316988416 1308417280 1898962048 2144104960 2588465920 2138331392 argininosuccinate 1049104 1137881 849333 751104 1166819 887355 1155844 1023625 990188.9375 900195.9375 1011958 665519 725420 816004 731124 1046625.063 1228598 521534 824950 1113809 868707 949242.0625 875855 767721 857278 978419 675489 428178 841832 647106 740952 azelate (nonanedioate) 11078066 7963210.5 7673063.5 7074417 5532514 6602527.5 5617712 6269747 11458692 5082882 3738850 4769549 6054142 5138816 4570526 3558403 5338152 7132813.5 6715465 6568212 6303185 4970822 7096585.5 5602512 7559895 7043570 8183194 7568498.5 6421071 7426365.5 7693427 6725677 benzoate 22145538 33037220 11541132 34534696 5066689 15893875 17686312 5016587 10084997 33564776 37331160 20771376 36923184 9615380 7572064 14409277 24015518 31476356 29862096 34925292 42073480 26292100 42355648 36495412 38188012 8084576.5 30836798 44946020 11863430 43143652 37481980 10332945 butyrylglycine 700124 189089 250734.0156 275904 221980 305385 145012 235590 90166 51260 60583.0039 336077 244330 104245 327754 120521.0078 120528.0078 caprate (10:0) 9253634 10669743 9775077 10793987 9143159 10008823 10510581 8532701 10746444 11210386 9100863 11443491 9650019 11888437 11248223 8023027 12785941 10730201 9392512 10471988 11958687 10182609 11817865 13278993 10008698 12253697 12787547 11614442 9291014 13942315 11998624 12016603 caproate (6:0) 11374763 9514588 8137229.5 8033908.5 10735090 8189014 7896003 7580312 14860420 12867250 21381310 11133946 9082345 8791127 10043567 6593657 19234852 24558044 18739594 23525126 16307741 21311636 18349488 12659807 35708668 30557690 22259052 24951616 17106488 34891344 28033810 12272375 caprylate (8:0) 3195822 2644142 4077947.75 3887075.75 2825970 2155576 2563150 2507901 4866719 4383209 2627062 2976418 2704775 3458179 2143367 3895051 3671011 3387919 4729406 4161956 4513044 2797641 4150675.25 3492241 4276291 5573423 6544971 4412955 4296904 4623859 5667815 3617193 carnosine 1460207 886071.0625 700313 1808790 546514 625588 708762 1070662 796496 459414 365745 809296.9375 463628 471063.9688 983156 393424 866534.9375 1085189 782036 883588 651377 738370 881936 665621 1191774 661083 944434.0625 694547 522378 687435 718321 531859 catechol sulfate 997939 738727 868154 854745 1830423.125 1410036 1363309 1470882 676005 882348 204492 62657 301185 323099 119224 132177 569156 195233.0156 174609 45646 cholate 486263 547847 807802 658678 487035 863844 1136020 279015 489028 322421 363517 364485 102392 387776 511494.0313 537731 572321 595092 279483 348192 473717 659534 565049 417222 776390 449398 278782 cinnamoylglycine 1582370 1099366 2139900 1361681 1249623 1490636.875 1274538 1731207 999132 722487 181058 713365 414563 879489 478455 839732 2799176 1128818 1228739 1075628 380322 996242 858007 1361156 649806 1438275 970448 1114727 1434888 941175 1102006 984275 creatine 49143032 33294598 28553300 63892560 30830098 32386740 30510274 38330496 39391120 34004712 51457444 31958354 31873516 33612044 43420768 28954776 31504320 29400844 33414868 35331136 31916696 29474276 30384520 32626520 37699000 29292950 31669224 30793440 27831904 35817892 33566156 28299876 creatinine 658511 546838 582516 776683 748090 559152 566468 396869.0313 694014 611917.0625 822892 614562 305295 893881 1410163 996474 496562 588575 485452 643111.0625 625250 434665 558428 551473 880873 684915 527272 585459 558778 545970 670765 664246 cysteine s-sulfate 729275 738615 783539 895307 694734 772430 857129.0625 707448 777716 906658 832128.0625 783919.0625 746180 839526.9375 858180 865747 765205 879331.9375 733145 854207 887490 668164 752347 722315 740522 840555.0625 963008 782060 826262 972065 947334.9375 771590 cytidine diphosphate 204318.0156 174730 233517 219929 191044 147877 74115 76092 162469 262700 105040 169697 196368 131365 122741 65342 daidzein 396022.0313 339926 238691.0156 464539 1081950 856484.0625 1047301.063 1024978 1066048 943945 1000685.938 1249266 1810045.125 1542334.125 2113976 2410171 254843 717057 304240 368578 514838.0313 255010 443931 428368 4256784 1003742 605689 605876 716771 1402373 601177 734958 dihomo-linoleate (20:2n6) 246966480 173985488 139802208 175892672 262109904 178001632 403516928 442349696 392471904 182410272 110012960 203822832 196602224 203037904 382640448 458492672 310231904 302428864 249029824 200102880 270964768 560536320 520693216 565501824 174324864 233845920 234606752 209972000 330630720 508844448 588359232 470233088 dihomo-linolenate (20:3n3 or n6) 389353952 315937184 246812864 262479104 445950592 273205696 544930880 542133632 559777152 298625824 158884896 303161568 303767264 311608768 473664896 557460352 470538976 415576032 380316192 291732576 346597568 527161696 554176704 514505088 294089664 325494528 302919104 295941728 390676224 495391296 604141952 486800544 dihydrobiopterin 141321 161242 156665 104286 179470 155287 202035.9844 138719 137212 114428.9922 580515 148652 138420 127182 95635 164466 269436 318436 164895 148974 217465 137621 164978 131698 283036 285586 188836.0156 205413 135248 204363 284474 254719 docosadienoate (22:2n6) 21221462 15604039 12311797 14857185 24059158 15926448 36884636 37508472 35401676 16043662 15229447 17549766 17749012 18134950 31146520 40564944 29478434 28209110 20357864 17929800 20316336 43646276 42503520 41745984 16832404 22453244 21883632 18010680 26873116 38300088 49496788 38577480 docosahexaenoate (DHA; 22:6n3) 1115137664 798057152 646844672 630093312 972024896 648916608 1445899776 1300041216 1704898816 930902208 740465920 912457536 1024246144 1003609792 1745721472 1856654336 1615838976 1300512256 1324830720 933528128 1250255360 1743011584 1836603520 1966403840 879042304 1130100736 996472704 1078453248 1528214144 1792564736 2199435520 2047937536 docosapentaenoate (n3 DPA; 22:5n3) 504619008 384659456 296775424 302743904 489491584 327914272 803806400 699530944 730885440 367098016 226875792 393604192 399979328 367734816 680090240 819658880 696598720 587269504 530885024 392079808 563464960 831392256 804298752 964941440 338526592 436213888 398877760 406758592 580029696 774354944 956947392 846386752 docosatrienoate (22:3n3) 20768764 14592522 12646409 12825442 21773450 14942504 33073834 32513978 34597136 15749013 17015428 17688908 16053145 16395620 30048328 33711596 28585182 26385936 21399248 15977559 21540572 38961972 39843480 40233692 18194110 21851708 20000958 16835736 27919876 38140376 47820544 35714056 dopamine sulfate (2) 120165 116679 157523 254053 150775 216228 275894 244625 113986 381091.0313 312704 180605 309404 105623 90903 131602 145395 131634 202986 156316 44555 116382 168353 200703 73564 101036 177151 110401 eicosapentaenoate (EPA; 20:5n3) 217674896 180512624 147197664 144829312 214180656 117723848 241084928 207893808 244249408 159815392 104383200 153358240 157877168 142087856 257128480 291927488 278928992 174150016 200039968 155080896 216699104 281869984 268744000 320434752 114972304 140314128 149061808 199167744 219461424 319914304 350419744 288418816 eicosenoate (20:1) 350312544 244227536 220424640 310318368 357503072 277704256 506642880 591718976 576695936 293742944 109367536 322197280 275725504 272254240 565653888 581996864 522347616 434309056 369140064 329244832 449395104 882176768 791465664 915146560 259130992 381742208 382843616 353576064 505368576 908446336 850073152 678296192 equol sulfate 579244 792847 1268160 857470 534672 1032947.063 999287 828279 791945 698632 431880.9688 296599 425495 611408 262440 278998 ergothioneine 7641736 7497730 5830777 5889144 5582710 6696792 6468077 6035786 4227880 6250505 5280151 4527034 6950913 6229253 6379233 7551920 3022694 3156384 3001383 3128547.25 3984362 3225876 3384618 3893608 2616582 2874668 2458062 3636025 4240069 3350018 4033494 3445294 erucate (22:1n9) 56125312 51353896 32723408 47479296 63914056 40272584 76170544 101258232 101622776 49097716 29180052 54046616 57517800 53201792 102770856 107933616 77249128 90724480 60092616 64492356 65987368 148130864 114821280 112372784 64577536 67141736 74429776 57282716 99697720 116961480 167143744 122658120 ferulic acid 4-sulfate 32953 170787 116642.9922 103001 100034 83181 53681 85721 49488 177131 397156 306226 348487 101249 36924 45674 50878.9961 40223 65926 341575 173693 53281 78555 90413 127633.0078 flavin adenine dinucleotide (FAD) 4243572 4086414.25 4210728 4186383 4638306 4326404 4726182 4465639 4462435 4412031 2788036 3926615 3904154.25 3767544 3909128.25 4554015 3386323 3382973 3211928 3783904.25 3406646 2635953 3328314 3765461 4054060 3449503 3267769 3083152 3033135 3519072 3515566 3358248 flavin mononucleotide (FMN) 152308 188431 182370 146067 159830 168529 299937 212314 235992 227746 277941 285904 218275.0156 168412 161877 177685 475115 340558 184964 175585 196194 112739 184034 240517.0156 355269 274961 205441 214611 177453 388304 571783 215599.9844 glycerol 54061736 53353256 48516560 64031216 57328704 52882752 48623744 52632800 58741040 58743292 39469296 47716544 44825952 44731004 53104084 41146448 66060312 47177976 60346176 66308256 77531960 51321452 48917092 81335176 42194504 49339784 53823804 48985736 55280480 73073400 62092672 56357052 glycerol 3-phosphate 20474856 13601069 14017683 15335929 15035819 10890708 11846702 11799037 19306680 15397598 12136482 16388045 15508774 13509333 17533286 13746362 23469584 15433818 12727529 11039155 13755143 11191505 11128190 13960316 12207684 13636226 12737368 14632331 14643220 17728884 15098242 15248858 guanosine 444225 328442 632717 691199 455876 383725 467503 683865 458974 456418 256237.0156 396508 299230 243277 227167 239922 264662 248835.9844 163581 161776 188810 170973 181920 195329 230426 198115 187134 164080 158266 230027 306344 214389 guanosine 3'-monophosphate (3'-GMP) 2768628 2776600 3160835 3593332 2273147 3385791 3923011 3237070 3549670 3336405.25 1808839 3454820 3212342 2907120 2248146 2708544 518811 649936 417923 460615 475385.0313 283247 398570 429502 949987.9375 394828 513446 398441 712790 345509.9688 628759 533124 heptanoate (7:0) 1301667 1243545 1266019 1043076 1211170 1161346 635912 825255 1408864 1439216 1908105 1036394.063 925154 1055801 1009038.938 922420 2161593 2276544 1835208.125 2491225 2240189 1818807 1833273.125 1872766.125 2200241 2202787 2730652 1996219 2076759 2488212 2181935 1850238.875 hexanoylglycine 728562 756143 366865 525501 356457 402765 395561 282142 366356 449732 666162 485549.9688 632294 299926 279511 175605 1769744 873516 1374079 885798 1055501 983723 1038131 1021071 233697 568192 1518900 996845 480685.9688 1012481 823832 635278 hippurate 112773256 110402152 125270008 104450568 79997168 133187896 110405792 87773376 119666000 101681032 59341024 82812432 84080496 126231736 124064864 122301968 103059392 111198840 84574952 125425712 97569960 89174152 104594600 116042744 121215776 150828288 94035472 100866296 87894176 91090752 118513720 121137936 histidine 61451800 53195872 47837500 48672016 58373912 48208416 55748080 48525080 58827800 53752016 83597536 50485224 48574664 64914216 51359568 55528056 53864744 54535796 53957020 50539972 49030492 40313096 52789468 45168964 54796712 64039168 49595312 49753408 48992496 54705796 54674772 46960136 hypoxanthine 13651546 4002810 13996648 27430174 15725351 5913180 6229023 20657108 15076201 10840135 9438365 4244588 612398 808438 545817 642762 485004 726106 671899 825449 729295 642047 580521 514997.0313 1042118 731430 818796 698368 564933 673607 693048 491399 indole-3-carboxylic acid 192520 265304 257712 266636 259012.9844 256345 249803 306901 210245 238961 196068 243951.0156 220244 228839 222455 230101.0156 157653 188588 186780 251783 227832 190964 228787.9844 220458 208732 198770 261236 240313 158147 224107 195826 216060 indolelactate 254452 417938 457421 276182 150226 317861 335932 716976 569366 1995861.125 861720 963947 697248 994718 784604 807423 502586 551343 432331 512177.9688 419049 664456 689715 927868 907263 738233.0625 1106850 847672 850082 1051288 707220.9375 inosine 4552609 2761830 5159218 7082960 4788962 3316033 3592345 6121951 4522551 3810635.75 4059142 2954364 1854882.875 1795553 1306025 1609909 1603589 1967639.875 1353645 1514623 1571634 1210081 1458709 1276733 1813415 1615653 1678588 1688655 1371053 1904247 2857167 1327325 isobutyrylglycine 214190 208705 315684 325117 269415 289090 240267 169708 170987 98979.9922 137638 63881.0039 225640 215942.0156 249366 170597 228863 151732 154305 162870 170346 138485 114344 128214.9922 185247 109542 125387 isovalerylglycine 607619 846260 835981 808901 825498 691367 804613 788627 539941 544238 396442 444428 429021 567864 482619 485963 399421 690859 368322 706102 394423 439582 615640 541114 468965 673072 420057 468980 444399 396449 593254 530768 kynurenate 79415 122741.0078 136182 117396 154400 142072 160538 154494 279327 147949 83926 166264 202199 346481.0313 176965 238797 191132 193393 173759 166425 114782.9922 95224 171798 110964 213677 198190 145940 129762.0078 112162 128944 195757 174313.9844 lactate 253108624 215795472 189711136 261871008 196757872 232331488 231349744 184250688 189600352 187656528 383460320 133858384 231091312 131378352 132956352 165175168 168674448 237644576 164289648 219871984 251973792 169132240 198117104 191180544 303018176 160768976 207879984 244486096 145600224 192717360 202887760 156415280 laurate (12:0) 59039880 71988112 78790280 85694520 70253640 87077072 73439048 80547728 94213040 68426912 60622416 94188792 71574200 69295936 73970808 73933760 90431848 69216608 70094240 72159248 87832832 80758680 85540992 134534672 60702312 78913848 77723088 77754080 78072880 98570848 87702752 82907584 linoleamide (18:2n6) 38910960 31451528 24684548 57387916 124432672 37011392 89358760 85253888 85026488 32909084 33134202 71176800 84549432 62679020 108795176 89740768 46560800 50849528 42276916 77780472 75696000 108371752 145702368 50790852 20926796 26255456 61720680 32035396 117290208 69427784 97438384 66293872 linoleate (18:2n6) 4554176512 3602591488 3665659392 4561485312 4559742464 4010742016 5979308544 7233695232 5918881792 3529221376 2028120832 3976033792 3437334016 3323215104 6071993856 5560984064 6513010688 5464947712 5214446080 4961172992 6405234688 8794599424 7801157632 9737621504 2970879488 4303601664 4486239232 4348429312 5964358144 8335555072 7864330240 7191004160 linolenate [alpha or gamma; (18:3n3 or 6)] 385812608 323124960 346291008 410648512 450299840 392485408 601470912 697865088 521373792 279806592 125330344 354630944 238575312 236290192 463373280 444749216 728727616 466499872 448597440 437283936 646083776 800392128 669124864 1089841152 220042960 348400672 339106048 373649984 509420480 809210816 774323648 675233280 malate 516204832 527278304 490474848 509372896 555992000 514150400 588594240 521205856 438113920 477966080 659841536 458716128 464057952 453607744 474052352 479461504 545874496 495323648 522854784 492105312 579425856 463480896 502724448 501188960 453585248 480094528 500459648 524186208 439458496 516004832 517204960 404194912 margarate (17:0) 232274224 182927776 163166032 195972592 224526960 190553536 318333568 399293152 343436864 204756176 106396368 213770144 202961232 193688208 343138944 380748736 266402256 260268144 239260144 223115696 285250112 514098528 464059424 519153152 180133888 246970944 244207232 239560208 329764256 492556000 498592224 404367552 methionine sulfoxide 5528271 6024453 2059014 2714136 2923374 3735531 3685426 3413813 3178612 2148667 2723780.75 2283803 2682998 2308782 2723221 2915427 1700970 1908124 1905414 1960683 2367729 1717397 2109089 2016266 2598883 2004500 2129752 1557764 1966441 1808996 1813306 2174772 myristate (14:0) 535475744 475575776 513201344 546525824 597565120 558067520 843815616 963456640 786873792 505676032 540572224 570288512 501526880 465605856 806318336 759476288 629228480 561910912 573261440 506014528 814033536 1111188608 900361472 1489797760 404688928 511053344 562973376 559524288 709634176 1145580800 1107309056 1097456640 myristoleate (14:1n5) 42190708 42915740 62189980 58930168 46765888 53467872 56756616 48935112 47593248 49644928 79563264 58096292 39403152 40638200 55676264 43879660 56457876 40240392 49458624 46188812 89370968 69006336 54028760 108571264 35122040 46205788 58054232 61111672 55113012 86649936 70827176 86658296 N-acetylglycine 712664.9375 428743 685836.9375 660694 687920 609971 578225 700864 648712 893908.9375 598843 671717 438003 632056 857280 919590 766205 542992 716304 797074 362579 1159175 480356.0313 818317.0625 611191 305963 N-acetylisoleucine 141783 227766 163413 221421 328301 292759 217523.0156 194909.0156 249002 162426 219364 174430 198526 265694 273907 336289 176605 153897 147059 206667.9844 136627 207845 167536 186974 203486 134164 168757 122906.0078 188598 145332 161693 N-acetylleucine 582143 805521 736963 636377 1351179 979420 819814 919746 755703 515288 772597 602415 646006 931040 703146 1029468 633778 693686 501666 670146.0625 584198 537797 667757 596705 716758 662999 543459 411827 452444 517999 690252.0625 640637 N-acetylmethionine 10847256 9734285 10377923 9410163 9980547 10033803 11770198 10117235 11828398 9894697 14962551 10497673 10230252 11204092 9174951 11410790 13038226 12774959 10384466 9319966 10917381 7607841 9178787 8959992 12255355 14914408 10579165 8925798 10251161 10550419 10840478 10295983 N-acetylmethionine sulfoxide 2401557 1441999.875 701626 751477 755597 902771 1296470 782076.0625 800334 591332 719355 779214.0625 1264534 684566 580100 775909 796885 763912 674732 679057 764467 527119 680820 722104 532884 565678 555857 531065 680326 406938 515211 575932 N-acetylphenylalanine 652887 768022 621342 513967 581269 603784 606352 581155 624325 571454 1001507.063 753954 564668 626712 599931 675130 508766 717074 665318 580454 690467 543705 746329 638446 529810 778085 732793 684703 480376 670913 727022 626454 N-acetyltaurine 4322450 4413676 4279556 4308729 4393208 4919429 4240623 4232329 3721974 3478580 3527973 4145811 4292169 4680493 4026512 4068825 2708558 2977583 2353716 2652123 2645982 2470886 2602759 2570316 2697824 2894022 3010668 3263021 2816188 2680776 2950490 2731666 N-acetylthreonine 6069089 6026248 6151510.5 6340292.5 7028983.5 5824338 6073409 6825118 6921750 5111245 9935410 5759389 5930818 6833908 6214986.5 6638365 4412202 6262165.5 5411710 6182463 5230573 4248719 5797290 5379527 6268933 6122922 5912045 4804631 5015421 5630171 6071988 5512104 N-acetyltyrosine 37096 76592 38366 52994 50686 77872 31279 49919 68984 40321 50504 76375 67343 100570 32348 51267 37776 48881 57540 40448 54346 47168 42683 48735 64623 N-acetylvaline 465116 519798 442075 413903 566200 464751 495210 532249 502280.0313 439802 1040287 388940 481592.0313 500140.0313 474462.9688 530712 434369 518834.9688 384839 430815 414073 314329 475268.9688 389860 485608.0313 527093 396371 340390 375995 395258 497924.9688 476880.0313 N-formylmethionine 697900 738792 832028 826678 929218.0625 937054.0625 891034.0625 908698 791431 671330 794534.0625 734012 650340 812458.0625 705861 780799 769621 877148 719232 798031 667309 565378 811155.9375 759913 790543.0625 799216 762619 721047 568638 699071 839988 712886 N-formylphenylalanine 1265076 1341311 1067002 1184993 1198682 965017 721491 1166156 1070127.75 896993 864160 692131 1009367 1179224 1302246 1400070.25 546523 573030 817378 881325 715126 835789 1043821 1001798 743708 825930 955791.0625 912010 754750 729550 692565 808794 N-oleoyltaurine 1858806 1873048 573971 964666.9375 1178341 507880 1902831.125 1827420 2530828 1703582 909740 1578974 1416811 1006781.063 2454996 1524759 1460078 654055 3603203 2123191 2857901 4965141 5746113 6571658 597613 1724218 2674380 2079717 2681115 4735179 4955830 4906641 N-palmitoyltaurine 10802849 13486389 10395861 13171361 16418620 12658360 19155226 23545364 16549888 12140422 10105662 13261182 14088489 12810538 13748672 18056540 5286093 7265011 7841351 8586706 8683148 11861226 11675368 16076160 5512126 6381114 10836195 7173208 7919808.5 9220954 11058027 10655332 N-stearoyltaurine 3839264 3813122 2822444 3689864 4817519 3334160.75 7113935 7359698 5831272 3414415 1693790 3641788 3720162 3859013 4929192 6874881 1592737 2147543 2442296 2680658 2473719 4455007 5057790 5597956 1463809 2158057 3319215 2741822 2732011 4233502 4590812 4590553 N2-methylguanosine 247736.9844 230965 381119.0313 345949 277141 253158 365645 387232 231778.0156 333267 147831 338927 151917 181452 83376 114731 87843 59300.0039 109125 68397 70486 80544 78620 58056 N6-carbamoylthreonyladenosine 180254.0156 201909.0156 172409 216421 200237 212166 242824.9844 200032.9844 204100 201762 265923 176431 183870 182616 184184 204885 167858 155115 141368 149401 148106 114223.9922 147153 159216 174474 180110.0156 175244 159387 137870 169443 197035 153781 nicotinamide adenine dinucleotide (NAD+) 237121 326414 300975 325614 285230 258672 239982 290656 241348.9844 232458 237343 199842 322825 290454 241171 195107 191413 249611 247651.9844 261704.0156 187695 207697 227006 297498 199223 210674 241557 180546 273311 233967 144353 nicotinate 62259.0039 124608 3726858 52524 117150 49922 98364 166067 188786 203212 124818 51339 164367 64786.0039 122990 120097 75327 82092 131343 nonadecanoate (19:0) 63435944 49041592 42061216 51404088 57659324 51967844 92082768 110706336 84596384 51007756 14107820 53301888 54580680 45525348 83902064 98019720 58746976 66392508 50457480 50057624 55311192 106885936 90994312 90238296 38807280 51907768 49585336 47790152 66502976 92191744 111449568 81396096 O-sulfo-L-tyrosine 208907 285145 225411.9844 192163 216611 219252.9844 235927.9844 250202 209539 185563 537954 202615.9844 96158 195696 175409 192275 229527.0156 241352 169606 190534 196804 147062 202604.9844 189726 191893 200973 216680 184062 155920 171770 243519.9844 129291 oleamide 167981056 117909496 101627520 213165024 547910336 140617856 333976832 288654080 294203904 138724144 124563672 303343104 285680832 259112112 317132032 313240032 185369024 165082384 159483520 244739920 275317088 313188576 507741440 172968560 68629344 100112688 215954672 122576424 325546880 230513760 298830784 191322496 oleic ethanolamide 5261108 4553968 3585211 4470344 5728210 4775220 8045347 8701041 7658091.5 4629531 4027765 4799469 4413521 4060099 9597091 9325848 4894944 5513439 4805547 3223178 4231902 9950586 8968571 9510659 3829519 4569398 5274988 4821434 6248211.5 15483605 13202110 13470794 oxalate (ethanedioate) 65796420 77227912 68833024 72541792 70502512 70640248 68014928 69887544 58629176 65405296 44558728 64641568 64846280 73156288 59362096 60195376 46388748 50028728 53807456 63096064 53341784 43439516 57508476 72415736 51021800 58164040 57302360 62080900 61966484 58499944 58521872 60846772 p-cresol-glucuronide* 43777 146980 65531 1693442 174579 107488 445434 730599 288816 820771 503518 274614 252658 371557 133517 234047 77742 palmitate (16:0) 7893059072 6886151168 6661105152 7078862848 8770248704 7388801024 10985406464 11391108096 9792862208 7069442048 6059873280 7315999232 7015890944 6924614144 9756843008 10903496704 8257001984 8160358912 8010256896 7062404608 9006384128 12018647040 11109519360 12697710592 6131405312 7259033600 7610172416 7243460096 8680249344 11463294976 12051480576 11251273728 palmitoleate (16:1n7) 2117264000 1728017664 1968663296 1941770496 2396762368 1886073856 3148863744 3234514176 2701285888 1906451584 1827052800 1967910016 1900248704 1874489088 2938594304 3227677184 2529692416 2256300288 2535795200 2039329024 3385558528 4514902016 3753617408 5447984128 1670583936 2082572544 2216811264 2240772864 3092776704 4249475072 4382414336 4669225472 palmitoyl ethanolamide 12461846 11986098 12269045 11552137 15262853 14039015 26656956 20692834 21202466 13343177 7152063.5 13007372 12211682 11926978 22733764 27368634 10021738 16434117 11139233 7890428 8819976 15179230 14027685 17941466 9687469 10138246 11231863 9432694 12544578 24332648 23872536 26917994 pelargonate (9:0) 16955704 14682407 16478602 14550493 12412153 13699235 12793296 15062218 13630677 13337347 12012133 12772597 13709092 14450822 13181491 13129880 16731223 15045243 17929866 16351880 18200040 15436637 20165012 16708288 16338494 18260960 19486464 16135710 16242327 19784012 17410136 17817700 pentadecanoate (15:0) 118147296 114449392 110522640 115565552 128400176 115429816 159162672 189952080 142909232 113149200 93916552 107505256 111306080 107881560 144098416 160516560 109065520 123941200 125885072 120013160 136617696 192725264 188559536 186193024 112858672 126836608 117878056 115997520 143550864 175304352 177255888 160859664 phenol sulfate 4800734 3855292 7568342 3047198 1477135 5631961 3707090 2280284 198802 404969 127281 346107 15470999 14771932 18933960 15499994 1965520 3102086 6704399 5776489 2319946 1482868 1048050 2796273 892493 739995 543795 447041 814830 482470 1037863 1102737 phenylalanylglycine 152886 138451 129395 132764 137892 141084 152222 128435 155083.9844 141034 167960 157374 156321 148093 100211 141271 124093 140510 91867 89942 123282 85228 116327 91031 137281 163372 101925 104052 115451 107429 143646 110030 phenylpyruvate 1069532 760941 572841 844573 711388 641344 607443 691574 851257 676107 577789 464386 446427.0313 659384 685252 579339 564137 566604 811712 808818 645696 597829 900064.0625 579713 776374 772584.9375 614004 597513 602601 703234 617626 624214 phosphate 456459200 451441376 457190496 478861568 457031840 442698368 497129216 495724704 445598240 482720608 416162112 451443168 466747520 461321664 450745568 451133696 465370368 456905984 473320064 459465984 462900192 425632352 501768704 492754944 467121280 469546560 463243328 474319840 467778912 491217056 488100576 447772736 phosphoenolpyruvate (PEP) 7431688 6071688 5949488 7632642 5884650 5573805 5544494 5734587 4140532 5410373 6990395.5 4903899 5831957 5936388 7724455 6346266.5 6184360 4989107 6371533.5 6646653 6330288 5355564 6915381 5241388 7341071 6480063 6216277 6808157.5 6304660 6814467 7226241 5561894 prostaglandin E2 26941628 29752126 23418952 24328504 23708928 29176462 23697098 25795358 19147472 23502580 156405120 25118948 16842376 13790027 14335974 12885076 24568450 32756222 22415450 27077218 23466990 23335204 22493080 19371546 22639664 17390188 22899630 22716240 19221142 20673044 26506228 14846330 prostaglandin F2alpha 11638631 11329419 9899570 10095953 12173031 12547623 12502864 10972965 10637203 11351273 26037538 12482944 11920632 10095978 9730732 9559655 10725996 10953448 8425497 8653686 9549064 8463765 9010463 9272908 8616756 8742309 9909393 9222811 8590881 8987443 10412863 8255151 pyridoxate 18894672 16298902 13062216 8425950 9621330 10398452 17837060 10152957 9511441 4691674 737157 5552935 10446235 11432964 8384126 3953823 28163396 34519196 14944230 9894469 10743752 7691210 14259215 11860618 18850600 18358300 10984477 12453764 15635113 18128326 20934068 20706310 S-(3-hydroxypropyl)mercapturic acid (HPMA) 78621 71902 27812 69936 45590 31220 51260 68202 47162.9961 43708 57313.9961 65894 46305 44982 22629 36019 61823 59664.0039 38343 23229 46982 S-adenosylhomocysteine (SAH) 13803823 12904281 15838751 13845484 14684287 14357792 15335066 13182789 13043794 14088538 5786199 14397240 13910528 13774170 13122653 15534669 12248453 12003392 11971011 12707474 13569717 11033485 12566633 13026342 12048902 12864458 10605244 13794892 13241741 13662250 14966107 11036697 S-adenosylmethionine (SAM) 1685044 1583141 1182120 1640540 1601118 1708315 1772347 1876354 2436464 2077779 1511213 1752909.875 2129715 1415232 1626813 1702662 606259 2329584 1749593 2082186.875 2240318 1248493 354795 1786241 2672476 1679378 2143580 1051317 1961120.125 2140265 2327632 2150051 sedoheptulose-7-phosphate 18865728 18055708 17737232 18516094 17720356 16674969 17261116 19800496 15927802 15009506 22748904 15408816 15591291 17408468 15521471 16840566 18267924 18662662 16711721 16697357 17739568 15331831 19267802 17092454 15886892 19215248 18277490 19092470 15172584 15711517 19726756 17255876 stearate (18:0) 4661624320 3939815680 3626451968 3844089600 5328410624 4443699712 6946500096 6588634624 6242440192 4645494272 2649573376 4593747456 4539564544 4550045184 6367499776 7325498368 4885002752 4976102400 4336481792 3912543744 4673112064 7288014336 6720112640 7070216192 3796917248 4674131968 4521672704 4273954304 5168405504 7143904256 7379907584 6250165248 stearidonate (18:4n3) 32972548 27381932 34452864 32160108 43336684 32848850 46728580 40016628 40235808 33295722 9219009 34023048 30138174 26982776 34915276 38276616 40088044 32665676 33427304 32738858 44906784 35750184 40780688 54644512 27960876 33226560 31882692 31428506 32855010 44680160 44738412 43564880 sucrose 910568 685378.75 674804.625 918090.3125 316359 701355.9375 611008.125 649973 243637 871395.875 364464.8125 927999.625 317806 4466860 3715462 12098135 1117347.625 391094 207271.2188 2072107 233455.5 425286.9688 2101313 1225381 2956746.25 1317780 582491.5 332429.6875 143270.2031 590099 sulfate* 12675968 12719894 13080258 10542176 11093092 20253710 11041657 10774223 7120464 8898104 12533221 9001523 10366281 8054929 9586166 7574852 12722812 9425284 10227361 11046645 11140062 8362763 10370055 12593583 9605039 9367300 11275352 10360464 8631354 9322982 10736989 10241445 tartronate (hydroxymalonate) 11261140 8922613 11062569 7654589 11035698 5328430 4541130 4279014 5512892 7261881 2112793 2558616 5051448 9518195 11008830 9441161 4973786 5065211 7261241 6984580.5 6556547 4589169 8637837 3908190 5958463 6382587 5745289 5760173 7156334.5 6458893 8343957 7032448.5 taurine 585442304 589597632 573558400 607285824 593601152 590612352 596976640 562914944 628321088 587749504 607887232 624995584 606169920 677199936 610387008 654724096 449291840 482589696 414137216 463861056 445811680 428943104 465644448 476560672 524184256 497648000 501565632 476945632 430620064 501948960 522416384 479737184 tauro-beta-muricholate 1840789 3080966 3166701 1729386 13799301 3226526 2938648 2624855 1719793 4022035 4009857.25 1622294.875 6455270 10866410 3660163 5256520 2470113 553684 974160 1748556.875 695045 878794 623057 101734 577032448 6441829 11650507 8133117 273189120 625133888 18593260 3144684 taurochenodeoxycholate 97317 565624.6875 543711 78596 284951 401955 272081 99767 100308.7031 24154820 207419 218198 132842 4709844 13325307 478872 117577 taurocholate 1456651 4151230.25 3638651 2468092 26444108 3168030.75 2604962 1498735 1123908 2829805 4199449 1537446 4648281 6748590 1595138 2577908 1615380 704697 721993 2591180 1329725 1233255 2223940 246043 311685056 4935011 10177331 7386599.5 133444288 342145408 12228331 2676953 taurodeoxycholate 427665 210241.7813 89519 16995366 21255734 365713 308938 tauroursodeoxycholate 399371 71545 77132 107140 125059.9922 216790 51692 82646 49976 16607336 149110 108528 117188 8958855 21251444 420462 54864 thiamin diphosphate 305324 307353 233367 291675 274191 245099 279043 240408 271585 317861 272297 267543 231894 237764 247259 258005.9844 228952 153674 230571 242511 233262 166746 223898 267214 294147 250520.9844 255291 229823 224678 281171 259884.0156 205738 thiamin monophosphate 190438 105924.9922 133719 77991 92458 123804.0078 92552 112903 276412 154388 373815 180002 165900 152775 176435 127616 389001 195912.9844 290595 291874 270710 163666 292429 304327 219412 268882 243776 269948 214017 364137 177833 225185 thymine 1499030 1356954 1217476 1548527 1853636 1480238 1515149 1417579 2049339.125 1505674 6503040 1607075 1571705 1772780.875 1634295.875 1433258 1587824 1846906.875 1618329 1941209 1699556 1358629 1757740.875 1860164 1992615 1677850 1566168 1839389 1440106 1845360 2387973 1730615 uracil 135952112 153728960 152129008 152465936 162506512 131626608 159791712 158044560 138604240 159543824 164267200 147005536 135421184 141971600 135492704 131384672 159692016 147110928 147704592 157686464 146487008 123090184 152234512 150833696 144484176 144780144 144902384 144663104 142862976 161687376 145515888 127504800 urate 623832448 696236480 589078464 560408768 587179840 665493824 704937920 620193408 596054272 591209088 634910272 633255552 657289920 688772736 639599488 670417408 638344128 646400256 575799744 616501184 610394880 545222400 585161920 634172864 654580224 646996480 676680128 596602944 585347328 631372160 690764736 612029440 uridine 16997236 15287644 16783408 16826392 15099196 15346936 17063972 15251250 15574420 16574564 15756104 16180463 13889088 14927012 13371967 14384026 12819751 10724147 9837096 10158509 11267412 8656041 10030622 10576510 10698762 10789523 9745709 9160505 10424538 10549440 10998310 9423222 uridine 2'-monophosphate (2'-UMP)* 927443 809684 1001334 1011095.938 707153 968773 1050219 956737 1289437 1002314.063 294627.6875 983348 1054233 989697 710926 816305 103208 107614.5 97051 75997.7031 87193.5 68222.5 91639 93022 206059 70895 113230 47372 163144 66808 149236 79963.2031 uridine 3'-monophosphate (3'-UMP) 1335989 1182910 1280774 1302824 1021323.063 1131042 1453333 1164131 1623643.875 1226812 1572094 1196846 1072896 1087758 786799.0625 899940 397144 601410.875 386839 465376.0938 444621.6563 294706 327518 356641 652970 346571 530678 304315 482277 311398 550900 481528.6875 metabolite_name SUPER_PATHWAY SUB_PATHWAY COMP_ID PLATFORM CHEMICAL_ID retention index MASS CAS PubChem ID CHEMSPIDER KEGG ID 1,2,3-benzenetriol sulfate (2) Xenobiotics Chemical 48762 LC/MS Neg 100006374 1709 204.98123 1,5-anhydroglucitol (1,5-AG) Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 20675 LC/MS Neg 100000580 802 163.06119 154-58-5 64960 C07326 1-(1-enyl-oleoyl)-GPE (P-18:1)* Lipid Lysolipid 44621 LC/MS Neg 100005372 6250 462.29899 1-(1-enyl-palmitoyl)-GPE (P-16:0)* Lipid Lysolipid 39270 LC/MS Neg 100003000 6285 436.28334 10471193 1-(1-enyl-stearoyl)-GPE (P-18:0)* Lipid Lysolipid 39271 LC/MS Neg 100003001 6500 464.31464 1-arachidonoyl-GPC (20:4)* Lipid Lysolipid 34061 LC/MS Neg 100001551 6074 618.34125 21403155 C05208 1-arachidonoyl-GPE (20:4)* Lipid Lysolipid 35186 LC/MS Neg 100001571 5874 500.27826 42607465 21403171 1-arachidonoyl-GPI (20:4)* Lipid Lysolipid 34214 LC/MS Neg 100001654 5482 619.28888 1-arachidonylglycerol (20:4) Lipid Monoacylglycerol 34397 LC/MS Neg 100001433 6450 303.23293 35474-99-8 5282281 4445452 C13857 1-dihomo-linolenylglycerol (alpha, gamma) Lipid Monoacylglycerol 48341 LC/MS Neg 100006121 6220 305.24858 1-dihomo-linoleoylglycerol (20:2) Lipid Fatty Acid, Keto 35103 LC/MS Neg 100001483 6800 307.26423 21403143 1-docosahexaenoylglycerol (22:6) Lipid Monoacylglycerol 35153 LC/MS Neg 100001481 6150 309.22236 10477810 1-linoleoyl-GPE (18:2)* Lipid Lysolipid 32635 LC/MS Neg 100001570 5900 476.27826 52925130 21403170 1-linoleoylglycerol (18:2) Lipid Monoacylglycerol 27447 LC/MS Neg 100001040 6477 279.23293 2277-28-3 5283469 4446589 1-linoleoylglycerophosphoserine* Lipid Lysolipid 43676 LC/MS Neg 100004606 5500 520.26809 1-margaroylglycerol (17:0) Lipid Monoacylglycerol 34391 LC/MS Neg 100001429 6571 269.24858 68002-72-2 107036 96316 1-myristoylglycerol (14:0) Lipid Monoacylglycerol 35625 LC/MS Neg 100001618 6353.3 227.20163 75685-84-6 79050 71382 C01885 1-oleoyl-GPE (18:1) Lipid Lysolipid 35628 LC/MS Neg 100001569 6125.1 478.29391 89576-29-4 9547071 7826021 1-oleoyl-GPG (18:1)* Lipid Lysolipid 45968 LC/MS Neg 100005716 5610 509.28849 1-oleoyl-GPS (18:1) Lipid Lysolipid 19260 LC/MS Neg 100000630 5607 522.28374 9547099 7826049 1-oleoylglycerol (18:1) Lipid Monoacylglycerol 21184 LC/MS Neg 100000924 6794 281.24858 111-03-5 5283468 4446588 1-palmitoleoylglycerol (16:1)* Lipid Monoacylglycerol 52431 LC/MS Neg 100008952 6094 253.21727 1-palmitoyl-GPE (16:0) Lipid Lysolipid 35631 LC/MS Neg 100001567 6057.2 452.27826 9547069 7826019 1-palmitoyl-GPG (16:0)* Lipid Lysolipid 45970 LC/MS Neg 100005717 5570 483.27284 3300276 2548639 1-palmitoyl-GPI (16:0)* Lipid Lysolipid 35305 LC/MS Neg 100001655 5564 571.28888 1-palmitoyl-GPS (16:0)* Lipid Lysolipid 46130 LC/MS Neg 100005805 5572 496.26809 9547100 7826050 1-palmitoylglycerol (16:0) Lipid Monoacylglycerol 21127 LC/MS Neg 100000827 6400 255.23293 542-44-9 14900 14201 1-pentadecanoylglycerol (15:0) Lipid Monoacylglycerol 47898 LC/MS Neg 100001431 6200 241.21728 190750 165667 1-stearoyl-GPG (18:0) Lipid Lysolipid 34437 LC/MS Neg 100001462 5816 511.30414 21403138 1-stearoyl-GPI (18:0) Lipid Lysolipid 19324 LC/MS Neg 100000656 5794.3 599.32018 796963-93-4 21403067 1-stearoyl-GPS (18:0)* Lipid Lysolipid 45966 LC/MS Neg 100004327 5800 524.29939 9547101 7826051 10-heptadecenoate (17:1n7) Lipid Long Chain Fatty Acid 33971 LC/MS Neg 100001278 5555 267.23295 29743-97-3 5312435 4471860 10-nonadecenoate (19:1n9) Lipid Long Chain Fatty Acid 33972 LC/MS Neg 100001277 5780 295.26425 73033-09-7 5312513 4471938 10-undecenoate (11:1n1) Lipid Medium Chain Fatty Acid 32497 LC/MS Neg 100001197 5085.8 183.13905 1333-28-4 10771160 12,13-DiHOME Lipid Fatty Acid, Dihydroxy 38395 LC/MS Neg 62 5137 313.23843 263399-35-5 10236635 8412123 C14829 12-HEPE Lipid Eicosanoid 46293 LC/MS Neg 100002165 5265 317.21221 81187-21-5 10041593 8217157 12-HETE Lipid Eicosanoid 37536 LC/MS Neg 100002167 5326 319.22786 71030-37-0;73837-14-6 5312983 21509475 13-HODE + 9-HODE Lipid Fatty Acid, Monohydroxy 37752 LC/MS Neg 100002196 5275 295.22825 43013 16-hydroxypalmitate Lipid Fatty Acid, Monohydroxy 39609 LC/MS Neg 100002953 5236.2 271.22786 506-13-8 10466 10034 C18218 17-HDoHe Lipid Fatty Acid, Monohydroxy 48855 LC/MS Neg 100002169 5295 343.22786 90780-52-2 6439179 4943608 17-methylstearate Lipid Fatty Acid, Branched 38296 LC/MS Neg 100002356 5993 297.2799 2724-59-6 3083779 2340933 2'-deoxycytidine Nucleotide Pyrimidine Metabolism, Cytidine containing 15949 LC/MS Neg 100000125 1492.2 226.08333 951-77-9 13711 13117 C00881 2'-deoxyinosine Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 15076 LC/MS Neg 100000135 1688 251.07857 890-38-0 65058 58569 C05512 2,3-diphosphoglycerate Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 15664 LC/MS Neg 1227 555 264.952 102783-53-9 186004 161681 C01159 2-aminophenol sulfate Xenobiotics Chemical 43266 LC/MS Neg 100004322 1677 188.0023 181670 158022 2-arachidonoylglycerol (20:4) Lipid Monoacylglycerol 19266 LC/MS Neg 100000584 6170 303.23293 53847-30-6 5282280 4445451 C13856 2-docosahexaenoylglcyerol* Lipid Monoacylglycerol 48675 LC/MS Neg 100006352 6000 309.22236 24765781 2-hydroxy-3-methylvalerate Amino Acid Leucine, Isoleucine and Valine Metabolism 36746 LC/MS Neg 100001541 1800 131.07136 488-15-3 164623 144317 2-hydroxydecanoate Lipid Fatty Acid, Monohydroxy 42489 LC/MS Neg 100004089 4840 187.13396 5393-81-7 21488 20195 2-hydroxyhippurate (salicylurate) Xenobiotics Benzoate Metabolism 18281 LC/MS Neg 1869 2184 194.04588 487-54-7 10253 9835 C07588 2-hydroxyoctanoate Lipid Fatty Acid, Monohydroxy 22036 LC/MS Neg 100000743 3736.8 159.10266 617-73-2 94180 84994 2-hydroxypalmitate Lipid Fatty Acid, Monohydroxy 35675 LC/MS Neg 100001579 5511.2 271.22786 764-67-0 92836 83805 2-hydroxystearate Lipid Fatty Acid, Monohydroxy 17945 LC/MS Neg 1239 5695 299.25917 629-22-1 69417 62625 C03045 2-linoleoylglycerol (18:2) Lipid Monoacylglycerol 32506 LC/MS Neg 100000987 6250 279.23293 3443-82-1 5365676 4517636 2-myristoylglycerol (14:0) Lipid Monoacylglycerol 34383 LC/MS Neg 100001408 6230 227.20163 27214-38-6 137938 121585 2-oleoylglycerol (18:1) Lipid Monoacylglycerol 21232 LC/MS Neg 100000943 6950 281.24858 3443-84-3 5319879 4478086 2-oxindole-3-acetate Xenobiotics Food Component/Plant 40479 LC/MS Neg 100003109 2076 190.05096 2971-31-5 3080590 2338343 2-palmitoleoylglycerol (16:1)* Lipid Monoacylglycerol 52432 LC/MS Neg 100008953 6016 253.21727 2-palmitoylglycerol (16:0) Lipid Monoacylglycerol 33419 LC/MS Neg 100001048 6628.9 255.23293 23470-00-0 123409 110006 2-stearoyl-GPE (18:0)* Lipid Lysolipid 41220 LC/MS Neg 100003901 6350 480.30956 24769218 3-(4-hydroxyphenyl)lactate Amino Acid Phenylalanine and Tyrosine Metabolism 32197 LC/MS Neg 240 1379 181.05063 6482-98-0 9378 9010 C03672 3-hydroxydecanoate Lipid Fatty Acid, Monohydroxy 22053 LC/MS Neg 100000997 4634.7 187.13396 5561-87-5 26612 24790 3-hydroxylaurate Lipid Fatty Acid, Monohydroxy 32457 LC/MS Neg 100001112 5175 215.16526 53941-38-1 94216 85026 3-hydroxyoctanoate Lipid Fatty Acid, Monohydroxy 22001 LC/MS Neg 100000773 3446 159.10266 88930-08-9 26613 24791 3-indoxyl sulfate Amino Acid Tryptophan Metabolism 27672 LC/MS Neg 100000467 2222.2 212.0023 2642-37-7 10258 9840 3-methylhistidine Amino Acid Histidine Metabolism 15677 LC/MS Neg 100000042 906.3 168.07785 368-16-1 64969 58494 C01152 3-phenylpropionate (hydrocinnamate) Amino Acid Phenylalanine and Tyrosine Metabolism 15749 LC/MS Neg 100000010 2860 149.0608 501-52-0 107 10181339 C05629 3-phosphoglycerate Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 1414 LC/MS Neg 132 583 184.98566 80731-10-8 724 10669764 C00597 3-[3-(sulfooxy)phenyl]propanoic acid Amino Acid Phenylalanine and Tyrosine Metabolism 45415 LC/MS Neg 100005391 1294 245.01253 86321-32-6 187488 162993 4-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-hydroxy-nonenal-glutathione Amino Acid Glutathione Metabolism 48503 LC/MS Neg 100006240 3260.2 462.19156 99927-70-5 4-hydroxyphenylpyruvate Amino Acid Phenylalanine and Tyrosine Metabolism 1669 LC/MS Neg 1141 1690.1 179.03498 156-39-8 979 954 C01179 4-methyl-2-oxopentanoate Amino Acid Leucine, Isoleucine and Valine Metabolism 22116 LC/MS Neg 100000551 2170 129.05571 816-66-0 70 69 C00233 4-vinylphenol sulfate Xenobiotics Benzoate Metabolism 36098 LC/MS Neg 100001755 3320 199.00705 2628-17-3 6426766 4932200 C05627 5-dodecenoate (12:1n7) Lipid Medium Chain Fatty Acid 33968 LC/MS Neg 100001232 5224 197.1547 2430-94-6 5312378 4471803 5-HETE Lipid Eicosanoid 37372 LC/MS Neg 100002137 5382 319.22786 73307-52-5 5280733 8038582 C04805 5-KETE Lipid Eicosanoid 48465 LC/MS Neg 1080 5372 317.21222 106154-18-1 5283159 1765 C14732 5-oxoproline Amino Acid Glutathione Metabolism 1494 LC/MS Neg 1021 738.5 128.03531 98-79-3 7405 7127 C01879 6-keto prostaglandin F1alpha Lipid Eicosanoid 20476 LC/MS Neg 100000571 4190 369.22826 58961-34-8;58962-34-8 5280888 4444411 C05961 6-phosphogluconate Carbohydrate Pentose Phosphate Pathway 15442 LC/MS Neg 100000341 583.9 275.01735 921-62-0;53411-70-4 91493 82615 C00345 7-ketodeoxycholate Lipid Secondary Bile Acid Metabolism 31904 LC/MS Neg 100001063 4821 405.26464 911-40-0 188292 163659 8-hydroxyoctanoate Lipid Fatty Acid, Monohydroxy 21239 LC/MS Neg 100000956 2300.4 159.10266 764-89-6 69820 63018 9,10-DiHOME Lipid Fatty Acid, Dihydroxy 38399 LC/MS Neg 179 5180 313.23843 263399-34-4 9966640 8142232 C14828 adenosine 2'-monophosphate (2'-AMP) Nucleotide Purine Metabolism, Adenine containing 36815 LC/MS Neg 100001694 1497.7 346.0558 130-49-4 94136 C00946 adenosine 3',5'-cyclic monophosphate (cAMP) Nucleotide Purine Metabolism, Adenine containing 2831 LC/MS Neg 207 1952.2 328.04524 60-92-4 6076 268 C00575 adenosine 3',5'-diphosphate Nucleotide Purine Metabolism, Adenine containing 15691 LC/MS Neg 1214 575 426.02214 75431-54-8 159296 19951095 C00054 adenosine 3'-monophosphate (3'-AMP) Nucleotide Purine Metabolism, Adenine containing 35142 LC/MS Neg 100001449 1245 346.0558 84-21-9 41211 10463793 C01367 adenosine 5'-diphosphate (ADP) Nucleotide Purine Metabolism, Adenine containing 3108 LC/MS Neg 208 680 426.02214 20398-34-9 6022 5800 C00008 adrenate (22:4n6) Lipid Polyunsaturated Fatty Acid (n3 and n6) 32980 LC/MS Neg 100001193 5678 331.26425 2091-25-0 5497181 4445971 C16527 alpha-hydroxycaproate Lipid Fatty Acid, Monohydroxy 37073 LC/MS Neg 100001723 1920 131.07136 6064-63-7 99824 90191 alpha-hydroxyisocaproate Amino Acid Leucine, Isoleucine and Valine Metabolism 22132 LC/MS Neg 100000706 1840 131.07136 10303-64-7 83697 75520 C03264 anserine Peptide Dipeptide Derivative 15747 LC/MS Neg 100000044 1124.8 239.11496 10030-52-1 112072 100482 C01262 arachidate (20:0) Lipid Long Chain Fatty Acid 1118 LC/MS Neg 893 6295 311.29555 506-30-9 10467 10035 C06425 arachidonate (20:4n6) Lipid Polyunsaturated Fatty Acid (n3 and n6) 1110 LC/MS Neg 229 5535 303.23295 506-32-1 444899 392692 C00219 argininosuccinate Amino Acid Urea cycle; Arginine and Proline Metabolism 15497 LC/MS Neg 232 638.1 289.11536 156637-58-0 16950 805 C03406 azelate (nonanedioate) Lipid Fatty Acid, Dicarboxylate 18362 LC/MS Neg 2029 1276 187.09758 123-99-9 2266 2179 C08261 benzoate Xenobiotics Benzoate Metabolism 15778 LC/MS Neg 100000008 1750 121.0295 65-85-0 243 238 C00180 butyrylglycine Lipid Fatty Acid Metabolism (also BCAA Metabolism) 31850 LC/MS Neg 100001151 1470 144.06661 20208-73-5 88412 79766 caprate (10:0) Lipid Medium Chain Fatty Acid 1642 LC/MS Neg 888 5090.7 171.13905 112-37-8 2969 2863 C01571 caproate (6:0) Lipid Medium Chain Fatty Acid 32489 LC/MS Neg 926 2713.7 115.07645 142-62-1 8892 8552 C01585 caprylate (8:0) Lipid Medium Chain Fatty Acid 32492 LC/MS Neg 932 4362 143.10775 124-07-2 379 370 C06423 carnosine Peptide Dipeptide Derivative 1768 LC/MS Neg 249 804 225.09931 305-84-0 439224 388363 C00386 catechol sulfate Xenobiotics Benzoate Metabolism 35320 LC/MS Neg 100001605 1906 188.98631 4918-96-1 3083879 2341024 C00090 cholate Lipid Primary Bile Acid Metabolism 22842 LC/MS Neg 136 5165 407.28029 81-25-4 221493 C00695 cinnamoylglycine Xenobiotics Food Component/Plant 38637 LC/MS Neg 100002253 3127 204.06661 16534-24-0 709625 618829 creatine Amino Acid Creatine Metabolism 27718 LC/MS Neg 1221 763 130.0622 57-00-1 586 566 C00300 creatinine Amino Acid Creatine Metabolism 513 LC/MS Neg 275 1071.8 112.05163 60-27-5 588 568 C00791 cysteine s-sulfate Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 22176 LC/MS Neg 100000808 640.9 199.96928 1637-71-4 115015 102939 C05824 cytidine diphosphate Nucleotide Pyrimidine Metabolism, Cytidine containing 2841 LC/MS Neg 280 580 402.01091 34393-59-4 6132 5902 C00112 daidzein Xenobiotics Food Component/Plant 32453 LC/MS Neg 100001219 3566 253.05063 486-66-8 5281708 4445025 C10208 dihomo-linoleate (20:2n6) Lipid Polyunsaturated Fatty Acid (n3 and n6) 17805 LC/MS Neg 1231 5730 307.26425 2091-39-6 6439848 4944228 C16525 dihomo-linolenate (20:3n3 or n6) Lipid Polyunsaturated Fatty Acid (n3 and n6) 35718 LC/MS Neg 100001739 5596 305.2486 17046-59-2 5280581 4471954 C03242 dihydrobiopterin Cofactors and Vitamins Tetrahydrobiopterin Metabolism 35129 LC/MS Neg 100001506 1552.3 194.06833 6779-87-9 1879 1808 C00268 docosadienoate (22:2n6) Lipid Polyunsaturated Fatty Acid (n3 and n6) 32415 LC/MS Neg 100001182 6034 335.29555 7370-49-2 5282807 4445934 C16533 docosahexaenoate (DHA; 22:6n3) Lipid Polyunsaturated Fatty Acid (n3 and n6) 44675 LC/MS Neg 100000665 5525 327.23295 6217-54-5 445580 393183 C06429 docosapentaenoate (n3 DPA; 22:5n3) Lipid Polyunsaturated Fatty Acid (n3 and n6) 32504 LC/MS Neg 100001181 5571 329.2486 2234-74-4 6441454 C16513 docosatrienoate (22:3n3) Lipid Polyunsaturated Fatty Acid (n3 and n6) 32417 LC/MS Neg 100001195 5823 333.2799 59708-86-0 5312556 4471981 C16534 dopamine sulfate (2) Amino Acid Phenylalanine and Tyrosine Metabolism 48407 LC/MS Neg 100006361 1556.2 232.02845 eicosapentaenoate (EPA; 20:5n3) Lipid Polyunsaturated Fatty Acid (n3 and n6) 18467 LC/MS Neg 2050 5450 301.2173 10-2005-9;10417-94-4 446284 393682 C06428 eicosenoate (20:1) Lipid Long Chain Fatty Acid 33587 LC/MS Neg 100001335 5950 309.2799 5282768 4445895 equol sulfate Xenobiotics Food Component/Plant 40478 LC/MS Neg 100003429 3630 321.04383 23936050 ergothioneine Xenobiotics Food Component/Plant 37459 LC/MS Neg 100002154 821 228.08122 58511-63-0 3032311 2297320 C05570 erucate (22:1n9) Lipid Long Chain Fatty Acid 1552 LC/MS Neg 1087 6355.6 337.3112 112-86-7 5281116 7924 C08316 ferulic acid 4-sulfate Xenobiotics Food Component/Plant 47114 LC/MS Neg 100005389 1225 273.00744 86321-29-1 6305574 4878542 flavin adenine dinucleotide (FAD) Cofactors and Vitamins Riboflavin Metabolism 2134 LC/MS Neg 327 2425 784.14985 146-14-5;84366-81-4 643975 559059 C00016 flavin mononucleotide (FMN) Cofactors and Vitamins Riboflavin Metabolism 15797 LC/MS Neg 100000251 2390 455.09733 130-40-5 710 690 C00061 glycerol Lipid Glycerolipid Metabolism 15122 LC/MS Neg 1254 758 91.04007 56-81-5 753 733 C00116 glycerol 3-phosphate Lipid Glycerolipid Metabolism 43847 LC/MS Neg 100000258 613.2 171.00639 29849-82-9 754 734 C00093 guanosine Nucleotide Purine Metabolism, Guanine containing 1573 LC/MS Neg 1099 1662 282.08439 118-00-3 6802 6544 C00387 guanosine 3'-monophosphate (3'-GMP) Nucleotide Purine Metabolism, Guanine containing 39786 LC/MS Neg 100002704 773.9 362.05072 117-68-0 3522 3402 heptanoate (7:0) Lipid Medium Chain Fatty Acid 1644 LC/MS Neg 925 3670 129.0921 111-14-8 8094 7803 C17714 hexanoylglycine Lipid Fatty Acid Metabolism(Acyl Glycine) 35436 LC/MS Neg 100001527 2900 172.09791 24003-67-6 99463 89859 hippurate Xenobiotics Benzoate Metabolism 15753 LC/MS Neg 100000014 2106.9 178.05096 495-69-2 464 451 C01586 histidine Amino Acid Histidine Metabolism 59 LC/MS Neg 355 755.9 154.0622 5934-29-2 6274 752 C00135 hypoxanthine Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 3127 LC/MS Neg 171 1291.2 135.03123 68-94-0 790 768 C00262 indole-3-carboxylic acid Amino Acid Tryptophan Metabolism 38116 LC/MS Neg 100002185 1708.8 160.0404 771-50-6 69867 C19837 indolelactate Amino Acid Tryptophan Metabolism 18349 LC/MS Neg 100000463 2286 204.06661 832-97-3 92904 83867 C02043 inosine Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 1123 LC/MS Neg 361 1602.1 267.07349 58-63-9 6021 21241953 C00294 isobutyrylglycine Amino Acid Leucine, Isoleucine and Valine Metabolism 35437 LC/MS Neg 100001590 1420 144.06661 15926-18-8 10855600 9030891 isovalerylglycine Amino Acid Leucine, Isoleucine and Valine Metabolism 35107 LC/MS Neg 100001452 1950 158.08226 16284-60-9 546304 475516 kynurenate Amino Acid Tryptophan Metabolism 1417 LC/MS Neg 98 2224 188.03531 492-27-3 3845 3712 C01717 lactate Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 527 LC/MS Neg 482 681.6 89.02442 79-33-4 612 592 C00186 laurate (12:0) Lipid Medium Chain Fatty Acid 1645 LC/MS Neg 181 5300 199.17035 143-07-7 3893 3756 C02679 linoleamide (18:2n6) Lipid Fatty Acid, Amide 32455 LC/MS Neg 1492 6205 278.24893 766652 6435901 4940587 linoleate (18:2n6) Lipid Polyunsaturated Fatty Acid (n3 and n6) 1105 LC/MS Neg 180 5535 279.23295 60-33-3 5280450 4444105 C01595 linolenate [alpha or gamma; (18:3n3 or 6)] Lipid Polyunsaturated Fatty Acid (n3 and n6) 34035 LC/MS Neg 100001337 5450 277.2173 5280934 4444437 C06426 malate Energy TCA Cycle 1303 LC/MS Neg 409 615.6 133.01425 6915-15-7 525 510 C00149 margarate (17:0) Lipid Long Chain Fatty Acid 1121 LC/MS Neg 891 5731 269.2486 506-12-7 10465 10033 methionine sulfoxide Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 18374 LC/MS Neg 100000039 728 164.03869 3226-65-1 158980 139840 C02989 myristate (14:0) Lipid Long Chain Fatty Acid 1365 LC/MS Neg 519 5440 227.20165 544-63-8 11005 10539 C06424 myristoleate (14:1n5) Lipid Long Chain Fatty Acid 32418 LC/MS Neg 100001198 5346.9 225.186 544-64-9 5281119 4444564 C08322 N-acetylglycine Amino Acid Glycine, Serine and Threonine Metabolism 27710 LC/MS Neg 100001006 731 116.03531 543-24-8 10972 10507 N-acetylisoleucine Amino Acid Leucine, Isoleucine and Valine Metabolism 33967 LC/MS Neg 100001276 2325 172.09791 3077-46-1 2802421 2081100 N-acetylleucine Amino Acid Leucine, Isoleucine and Valine Metabolism 1587 LC/MS Neg 1082 2400 172.09791 1188-21-2 70912 64075 C02710 N-acetylmethionine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 1589 LC/MS Neg 1083 1787 190.05434 65-82-7 448580 395338 C02712 N-acetylmethionine sulfoxide Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 45428 LC/MS Neg 100005463 942 206.04925 193368 167798 N-acetylphenylalanine Amino Acid Phenylalanine and Tyrosine Metabolism 33950 LC/MS Neg 100001256 2597 206.08226 2018-61-3 74839 67404 C03519 N-acetyltaurine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 48187 LC/MS Neg 100005466 800 166.01795 159864 140553 N-acetylthreonine Amino Acid Glycine, Serine and Threonine Metabolism 33939 LC/MS Neg 100001274 821.6 160.06153 17093-74-2 152204 3841173 C01118 N-acetyltyrosine Amino Acid Phenylalanine and Tyrosine Metabolism 32390 LC/MS Neg 100001104 1680 222.07718 537-55-3 68310 61606 N-acetylvaline Amino Acid Leucine, Isoleucine and Valine Metabolism 1591 LC/MS Neg 1084 1704 158.08226 96-81-1 66789 60154 N-formylmethionine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 2829 LC/MS Neg 194 1543.8 176.03869 4289-98-9 439750 388809 C03145 N-formylphenylalanine Amino Acid Phenylalanine and Tyrosine Metabolism 48433 LC/MS Neg 100006056 2336 192.06661 13200-85-6 759256 663938 N-oleoyltaurine Lipid Endocannabinoid 39732 LC/MS Neg 100003119 5610 388.2527 52514-04-2 6437033 4941625 N-palmitoyltaurine Lipid Endocannabinoid 39835 LC/MS Neg 100003239 5560 362.23705 83982-06-3 14435932 N-stearoyltaurine Lipid Endocannabinoid 39730 LC/MS Neg 100003240 5782 390.26835 63155-80-6 168274 147194 N2-methylguanosine Nucleotide Purine Metabolism, Guanine containing 35133 LC/MS Neg 100001467 1988 296.10004 2140-77-4 3035422 2299669 N6-carbamoylthreonyladenosine Nucleotide Purine Metabolism, Adenine containing 35157 LC/MS Neg 100001415 2164 411.12698 24719-82-2 161466 141829 nicotinamide adenine dinucleotide (NAD+) Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 5278 LC/MS Neg 1310 1434 662.10184 53-84-9 5893 5681 C00003 nicotinate Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 1504 LC/MS Neg 567 1180 122.02475 59-67-6 938 913 C00253 nonadecanoate (19:0) Lipid Long Chain Fatty Acid 1356 LC/MS Neg 892 6068 297.2799 646-30-0 12591 12071 C16535 O-sulfo-L-tyrosine Xenobiotics Chemical 45413 LC/MS Neg 100005384 990 260.02343 514186 448617 oleamide Lipid Fatty Acid, Amide 32458 LC/MS Neg 1504 6581.5 280.26458 301-02-0 5283387 4446508 C19670 oleic ethanolamide Lipid Endocannabinoid 38102 LC/MS Neg 1137 6900 324.2908 11-58-0;111-58-0 5283454 4446574 oxalate (ethanedioate) Cofactors and Vitamins Ascorbate and Aldarate Metabolism 20694 LC/MS Neg 100000841 603 88.98803 144-62-7 971 946 C00209 p-cresol-glucuronide* Amino Acid Phenylalanine and Tyrosine Metabolism 48841 LC/MS Neg 100006191 2420 283.08232 17680-99-8 154035 135751 palmitate (16:0) Lipid Long Chain Fatty Acid 1336 LC/MS Neg 424 5618 255.23295 57-10-3 985 960 C00249 palmitoleate (16:1n7) Lipid Long Chain Fatty Acid 33447 LC/MS Neg 452 5475 253.2173 373-49-9 445638 393216 C08362 palmitoyl ethanolamide Lipid Endocannabinoid 38165 LC/MS Neg 1489 6760 298.27515 544-31-0 4671 4509 C16512 pelargonate (9:0) Lipid Medium Chain Fatty Acid 12035 LC/MS Neg 437 4798 157.1234 112-05-0 8158 4574394 C01601 pentadecanoate (15:0) Lipid Long Chain Fatty Acid 1361 LC/MS Neg 980 5521 241.2173 1002-84-2;10002-84-2 13849 13249 C16537 phenol sulfate Amino Acid Phenylalanine and Tyrosine Metabolism 32553 LC/MS Neg 100001510 2156 172.9914 937-34-8 74426 67018 C02180 phenylalanylglycine Peptide Dipeptide 41370 LC/MS Neg 100003588 2462 221.09316 721-90-4 98207 88678 phenylpyruvate Amino Acid Phenylalanine and Tyrosine Metabolism 566 LC/MS Neg 241 2517.6 163.04007 156-06-9 997 972 C00166 phosphate Energy Oxidative Phosphorylation 42109 LC/MS Neg 461 608 96.96962 7664-38-2 1061 1032 C00009 phosphoenolpyruvate (PEP) Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 597 LC/MS Neg 463 587.3 166.9751 10526-80-4 1005 980 C00074 prostaglandin E2 Lipid Eicosanoid 7746 LC/MS Neg 487 4573 351.2177 363-24-6 5280360 4444059 C00584 prostaglandin F2alpha Lipid Eicosanoid 19398 LC/MS Neg 100000574 4658 353.23334 551-11-1 5280363 4444062 C00639 pyridoxate Cofactors and Vitamins Vitamin B6 Metabolism 31555 LC/MS Neg 100001121 2185 182.04588 82-82-6 6723 6467 C00847 S-(3-hydroxypropyl)mercapturic acid (HPMA) Xenobiotics Chemical 44552 LC/MS Neg 100004568 1576 220.0649 23127-40-4 3371179 2616726 S-adenosylhomocysteine (SAH) Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 42382 LC/MS Neg 197 1832.4 383.11431 979-92-0 439155 16788012 C00021 S-adenosylmethionine (SAM) Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 15915 LC/MS Neg 1263 1370 134.04716 24346-00-7;86867-01-8;86867-0108 34755 C00019 sedoheptulose-7-phosphate Carbohydrate Pentose Phosphate Pathway 35649 LC/MS Neg 100001628 599.6 289.033 2646-35-7 616 596 C05382 stearate (18:0) Lipid Long Chain Fatty Acid 1358 LC/MS Neg 439 5872 283.26425 57-11-4 5281 5091 C01530 stearidonate (18:4n3) Lipid Polyunsaturated Fatty Acid (n3 and n6) 33969 LC/MS Neg 100001229 5395 275.20165 111174-40-4 5312508 4471933 C16300 sucrose Carbohydrate Disaccharides and Oligosaccharides 1519 LC/MS Neg 935 865 341.10894 57-50-1 5988 5768 C00089 sulfate* Xenobiotics Chemical 46960 LC/MS Neg 100002528 616 96.9601 14808-79-8 1118 1086 C00059 tartronate (hydroxymalonate) Xenobiotics Bacterial/Fungal 20693 LC/MS Neg 100000840 610 118.99859 80-69-3 45 44 C02287 taurine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 2125 LC/MS Neg 512 690 124.00739 107-35-7 1123 1091 C00245 tauro-beta-muricholate Lipid Primary Bile Acid Metabolism 33983 LC/MS Neg 100001250 4774 514.28439 25696-60-0 168408 147312 taurochenodeoxycholate Lipid Primary Bile Acid Metabolism 18494 LC/MS Neg 1629 5250 498.28948 6009-98-9 387316 343282 C05465 taurocholate Lipid Primary Bile Acid Metabolism 18497 LC/MS Neg 1648 5150 514.28439 145-42-6 6675 C05122 taurodeoxycholate Lipid Secondary Bile Acid Metabolism 12261 LC/MS Neg 1668 5257.4 498.28948 207737-97-1 2733768 2015539 C05463 tauroursodeoxycholate Lipid Secondary Bile Acid Metabolism 39378 LC/MS Neg 100002912 5025 498.28948 14605-22-2 9848818 24539842 thiamin diphosphate Cofactors and Vitamins Thiamine Metabolism 35670 LC/MS Neg 522 1195.1 423.02986 154-87-0 1132 8715 C00068 thiamin monophosphate Cofactors and Vitamins Thiamine Metabolism 15798 LC/MS Neg 523 1448 343.06353 532-40-1 3382778 2627905 C01081 thymine Nucleotide Pyrimidine Metabolism, Thymine containing 604 LC/MS Neg 882 1654 125.03565 65-71-4 1135 1103 C00178 uracil Nucleotide Pyrimidine Metabolism, Uracil containing 605 LC/MS Neg 825 1086 111.02 66-22-8 1174 1141 C00106 urate Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 1604 LC/MS Neg 1134 757.1 167.02106 69-93-2;120K5305 1175 C00366 uridine Nucleotide Pyrimidine Metabolism, Uracil containing 606 LC/MS Neg 535 1457.6 243.06226 58-96-8 6029 5807 C00299 uridine 2'-monophosphate (2'-UMP)* Nucleotide Pyrimidine Metabolism, Uracil containing 52444 LC/MS Neg 100008975 824 323.02859 uridine 3'-monophosphate (3'-UMP) Nucleotide Pyrimidine Metabolism, Uracil containing 39764 LC/MS Neg 106 750 323.02899 35170-0-7;35170-03-7 101543 91753 C01368