Metabolite_name RefMet_name BLS001A BLS002A BLS003A BLS010A BLS001A_2 BLS002A_2 BLS003A_2 BLS010A_2 BLS001A_3 BLS002A_3 BLS003A_3 BLS010A_3 Factors - Milk fraction:fat Milk fraction:fat Milk fraction:fat Milk fraction:fat Milk fraction:skim Milk fraction:skim Milk fraction:skim Milk fraction:skim Milk fraction:whole Milk fraction:whole Milk fraction:whole Milk fraction:whole 2_4-Dinitrophenol (herbicide) 2,4-Dinitrophenol 145245 96357 77528 69964 88124 80368 93636 90899 99410 91449 90807 68654 2-hydroxyglutarate 2-Hydroxyglutaric acid 4787696 8378320 3017770 8908949 8734027 9106285 8705013 5256334 10200000 8076635 9780877 8438826 2-Hydroxyhippuric acid Salicyluric acid 2675487 1035357 284030 692318 9960904 8054541 2650304 889133 10300000 7981713 1936411 390921 3_4-Dihydroxybenzenesulfonic Acid 3,4-Dihydroxybenzenesulfonic acid 2012297 605524 32543 1550489 6757592 4193067 244097 1926072 6446511 4190694 178869 1948267 3^-CMP 3'-CMP 306823 260182 634347 735979 521738 629292 1577644 400156 482617 388393 1008811 733308 3-Hydroxydecanoic acid 3-Hydroxydecanoic acid 65000000 26500000 17100000 19300000 16200000 5945918 4924969 2605972 32100000 31900000 12900000 10700000 3-HYDROXYKYNURENINE Hydroxykynurenine 28545 9624 10569 23725 97579 45933 64675 38617 97195 48018 59375 28191 3-METHYL-2-OXOVALERIC ACID 3-Methyl-2-oxovaleric acid 771833 294752 277602 2573554 2256564 1247233 3031201 4049663 2349345 1288433 2232923 3597350 3-SULFINO-L-ALANINE 3-Sulfino-alanine 561754 469203 585177 526401 750321 1046553 3016672 625180 757597 1055421 2958677 490640 4-Hydroxybenzenesulfonic Acid 4-Hydroxybenzenesulfonic acid 1055971 1458063 5643678 4085815 3950521 9571167 37500000 4966225 3825562 10100000 29900000 4939874 4-oxoproline 4-Oxo-proline 3816076 6598199 3364623 6620176 4914217 7128896 7729393 5418874 4601530 8221459 7393975 5711266 5-HYDROXY-L-TRYPTOPHAN 5-Hydroxy-tryptophan 22126 40961 5353 23597 72999 45999 30739 27310 79346 47154 21976 24707 6-Hydroxycaproic acid_R1 6-Hydroxycaproic acid 11700000 8987253 3894554 7145376 4340789 2387275 2497763 1602420 8131670 9742484 4075328 3683585 6-Hydroxycaproic acid_R2 6-Hydroxycaproic acid 11700000 8912255 3954792 7066928 335238 282861 397850 485892 8071934 9850627 301715 438136 6-Hydroxycaproic acid_R3 6-Hydroxycaproic acid 393994 310318 275787 423257 288807 254348 344997 489576 372114 328561 290111 439483 ADP ADP 156626 163842 77452 78692 36703 43339 39709 101741 43708 43271 ALDOPENTOSE Aldopentose 6179713 4899558 6248739 14100000 13400000 14300000 16600000 15300000 15200000 13900000 15700000 16700000 a-LINOLENIC ACID alpha-Linolenic acid 6606 7210 1154006 109988 14146 24821 18590 21784 90711 113659 136065 29356 ALPHA-HYDROXYISOBUTYRIC ACID 2-Hydroxyisobutyric acid 2117299 662227 1223372 5074412 6152638 2388238 7782182 5886663 5930637 2488454 6380651 5807421 Arachidonic Acid (20:4) Arachidonic acid 6356 15960 6363503 599227 14661 52673 91447 51136 493925 565269 1099050 104789 ASCORBIC ACID Vitamin C 1818038 114000000 1308791 237000000 37200000 268000000 85700000 172000000 49300000 298000000 71600000 270000000 ASCORBIC ACID-2H_R1 Ursodeoxycholic acid 10500000 6196594 4493082 15900000 24300000 20700000 18700000 16600000 22400000 20300000 15800000 17900000 ASCORBIC ACID-2H_R2 Vitamin C 4209554 8050302 1441080 31000000 14100000 16600000 18600000 35700000 15200000 16400000 4818748 31000000 ASPARTATE Aspartic acid 2553801 1621664 1669826 6870707 3390323 4256221 1420639 6525528 3512892 4044920 1498503 6813349 BOC-L-Tyrosine_R1 Tyrosine 138000000 134000000 139000000 130000000 120000000 125000000 105000000 118000000 109000000 116000000 135000000 104000000 BOC-L-Tyrosine_R2 Tyrosine 83600000 81000000 84700000 76900000 71300000 73700000 61500000 70500000 65700000 70000000 81700000 62800000 CITRATE Citric acid 1130000000 734000000 620000000 1440000000 1980000000 2050000000 1820000000 1550000000 2060000000 1940000000 1620000000 1580000000 CMP CMP 2100690 2172857 804664 5382541 3825139 3326150 2475051 5243483 3595054 3457597 2137946 5334109 Creatine-D3 Creatine 56802 252401 167050 39309 59714 Cyclic ADP-ribose Cyclic ADP-ribose 285678 815480 47812 483181 319056 214277 468855 116568 342097 575369 336414 252155 CYTIDINE Cytidine 3559365 874103 1504168 571410 5446505 1975321 7359427 657146 5163603 1725638 6624721 623271 D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID_R1 2917042 1664940 1322604 3602873 4225678 2960866 2355081 3774724 4264050 2831242 2114111 3780811 D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID_R2 2996920 1644330 1390236 3828759 4383041 3198723 2330816 3891584 4848222 3504690 2175802 4030809 DISACCHARIDE (6C/6C)/2-alpha-D-glucosyl-D-glucose 615000000 607000000 654000000 699000000 674000000 793000000 811000000 660000000 701000000 784000000 776000000 691000000 Docosahexaenoic Acid (22:6) DHA 16021 2100664 303100 5183 59757 37229 61799 230472 275336 238813 77638 D-SACCHARIC ACID Glucaric acid 7870522 3113350 7325752 1590925 6146541 2324064 7458185 1935580 6261548 1644381 8213286 1277010 Ferulic acid sulfate Ferulic acid 4-sulfate 12497 11595 3669 26766 46395 106068 14526 29751 45263 113464 6509 28975 Fumaric Acid Fumaric acid 688362 1900558 556867 1732196 921774 2207777 2786897 1716876 868228 2501214 2567844 1650977 GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE Gluconic acid/Gulonolactone 100000000 5059466 3121662 4064608 40500000 4582036 4671228 3381828 46900000 4872043 4729394 3814183 GLUTATHIONE Glutathione 120337 1365321 371953 219980 95330 36494 41034 142466 54546 50934 GLYCERIC ACID Glyceric acid 1776091 2774841 1347838 5334974 1955496 3337867 2739365 5250783 2091134 3465058 2341205 5295341 Glycocholic Acid (GCA) Glycocholic acid 7312 3769 37515 26705 11721 29346 41855 36764 13635 17826 46487 GUANIDINOACETATE Guanidoacetic acid 398763 324844 420860 752625 749711 708730 838770 718025 722493 724486 900818 833052 GUANINE Guanine 158920 2596993 512092 409010 290696 512360 1078778 209683 190563 684122 1042008 265473 Guanosine Guanosine 289409 1488766 399572 219315 188965 913863 1078644 421623 206925 1092340 912663 268846 HEXANESULFONIC ACID-Sulfate 15835 10836 5841 47950 47200 46465 71251 64234 42329 40762 48596 62683 HOMOCYSTEINE Homocysteine 33828 32112 28247 50402 46897 31561 45699 57331 64121 39559 50023 29239 INDOXYL SULFATE Indoxyl sulfate 21855 26318 41805 16475 102035 192648 355120 9628 82265 212557 264290 16866 ISOCITRIC ACID Isocitric acid 165000000 103000000 75900000 255000000 379000000 336000000 307000000 262000000 363000000 325000000 254000000 289000000 Kynurenic Acid Kynurenic acid 551292 324608 986428 1746875 2078643 2493578 9101924 2256409 2096313 2430157 6239079 2147557 L-2-PHOSPHOGLYCERIC ACID 2-Phosphoglyceric acid 8916747 9172782 1010720 28300000 14200000 10600000 2032953 31100000 12200000 8845096 1934932 35000000 LACTATE Lactic acid 40300000 31900000 36300000 83800000 74500000 72700000 91700000 88700000 76000000 74000000 84800000 80500000 LEUCINE Leucine 165070 160225 48341 423680 497608 305939 282330 461198 452626 320249 247092 531609 Leucine-D10 Leucine 124527 116613 108305 119396 147286 111389 117202 106894 112407 121059 128237 108090 L-GLUTAMIC ACID Glutamic acid 29500000 58900000 7943510 101000000 53000000 67900000 24200000 93100000 50700000 74800000 22000000 96300000 L-GLUTAMINE Glutamine 230336 1243924 26943 16900000 2193878 7125006 217960 18200000 2127760 6483896 183399 17900000 Linoleic Acid (18:2) Linoleic acid 58673 87275 16100000 1847678 71267 202654 275928 214563 1341357 1670994 2477268 369477 L-ISOLEUCINE Isoleucine 152738 53597 32266 153467 495855 186775 118530 173765 135491 109948 111511 166900 L-KYNURENINE Kynurenine 86853 345975 102466 208763 232852 385272 823260 244739 247994 431742 586104 246857 L-Leucine-13C6 Leucine 157776 158651 141632 143130 133073 149973 136672 117004 106510 128154 132461 123172 L-METHIONINE Methionine 415362 856831 116692 657283 740548 858226 527146 646550 789038 981055 502665 637420 L-Phenylalanine-13C6 Phenylalanine 1713900 1791200 1671716 1550378 1511788 1577680 1592145 1398003 1568816 1521905 1711843 1410128 L-TYROSINE Tyrosine 1186724 1828501 319985 1128058 3121609 4307725 1613655 1027129 3178293 4636458 1346995 1175980 L-Tyrosine-13C6 Tyrosine 644869 725825 681028 548425 484085 534817 547936 504286 484050 509917 605396 516528 L-VALINE Valine 195596 183495 61250 382090 411622 350014 215170 428053 452558 371103 285400 501322 LysoPE (16:0) LPE 16:0 57691 61521 390129 209633 61414 63870 81376 54926 265661 214337 66783 113048 LysoPE (18:0) LPE 18:0 76528 71162 1103248 191447 55972 93427 186321 40264 427843 257087 267838 80784 LysoPE (18:1) LPE 18:1 20699 206368 609096 592618 5635 31841 52799 28317 84978 248920 129878 300543 MALATE Malic acid 11300000 64600000 18700000 73300000 26000000 79900000 71000000 80400000 20800000 81500000 61600000 76500000 Mannitol Mannitol 511054 387642 598037 1263488 2540667 1928945 1478359 2086661 2334235 2337105 1327338 1838922 Monobutyl phthalate Monobutylphthalate 2040500 1025135 1112691 813011 2230803 1339242 2260456 1608511 1119019 936355 1009143 1108951 N-Acetylaspartylglutamic acid N-Acetyl-Asp-Glu 8553 15815 5910 68112 77433 100400 116215 88277 73902 100420 114760 85688 N-ACETYL-DL-GLUTAMIC ACID N-Acetylglutamic acid 355121 133783 88245 569729 798790 658128 876689 659263 824472 664384 707538 615978 N-ACETYL-D-MANNOSAMINE N-Acetyl-mannosamine 660014 661018 542756 392824 749100 975272 892482 349824 944537 1013018 952473 349226 N-ACETYL-L-ASPARTIC ACID N-Acetylaspartic acid 195703 110210 73276 215825 481476 654832 530250 233394 461405 633408 573140 269553 NALPHA-ACETYL-L-LYSINE N(2)-Acetyllysine 141959 58619 39457 172170 205584 160930 81337 221428 176135 162520 122683 236148 N-BOC-L-Alanine Alanine 47395 63623 39027 303995 266757 183392 275207 430477 320910 178142 230534 212457 N-BOC-L-Aspartic Acid_R1 Aspartic acid 84200000 87200000 78200000 80700000 97300000 95100000 101000000 77400000 94700000 95400000 94600000 82300000 N-BOC-L-Aspartic Acid_R2 Aspartic acid 15900000 15900000 14700000 14800000 18000000 17900000 19500000 14400000 17700000 18100000 17800000 15300000 N-BOC-L-tert-Leucine_R1 114000000 114000000 109000000 91700000 108000000 113000000 113000000 107000000 109000000 111000000 107000000 104000000 N-BOC-L-tert-Leucine_R2 50200000 51100000 48200000 39500000 47000000 49200000 47500000 47100000 47500000 48800000 46700000 46000000 N-BOC-L-Tryptophan_R1 Tryptophan 51800000 49400000 52100000 46600000 48600000 51000000 48800000 48100000 48700000 52000000 50400000 49700000 N-BOC-L-Tryptophan_R2 Tryptophan 44300000 42800000 45400000 39400000 40600000 43100000 40300000 41200000 42400000 44400000 43000000 42400000 NICOTINAMIDE Niacinamide 81206 64872 58080 193873 208286 182828 301090 202134 220161 191900 189100 190173 Nicotinamide ribotide Nicotinamide ribotide 2156861 1524173 1000914 1962754 1982286 1122084 1390963 1624426 2379900 1158987 1171018 1401804 N-METHYL-L-GLUTAMATE N-Methyl-glutamic acid 173736 123557 43157 181784 235871 221636 78415 219286 252502 184583 84893 230865 Pantothenic Acid Pantothenic acid 45500000 14700000 15700000 217000000 147000000 88700000 123000000 240000000 146000000 86600000 99100000 243000000 P-Cresol Sulfate p-Cresol sulfate 12100000 6099778 1302542 58200000 37200000 36400000 6245404 70500000 37800000 35900000 5240419 70800000 PHOSPHONOACETATE Phosphonoacetate 164730 62093 17592 383280 136468 96696 61732 447395 163906 285440 64212 427962 Plasmenyl-LysoPE (P-18:1) LPE P-18:1 14556 160403 37823 23573 11520 26221 97700 46378 45152 23894 Pyruvate Pyruvic acid 11300000 8139468 6453842 14900000 19600000 9511240 11800000 10700000 9863633 19200000 16600000 12100000 Salicylic Acid-D4 Salicylic acid 13700000 14100000 13200000 12200000 13200000 10200000 12000000 12000000 11500000 8841184 13600000 9997683 SARCOSINE/BETA-ALANINE 190218 260329 160127 206665 177511 167597 74430 296324 212601 121916 75080 220586 SUCCINATE Succinic acid 41000000 60600000 11700000 19600000 25600000 18000000 40200000 15900000 20700000 16600000 36000000 17800000 Succinic-2_2_3_3-D4 Acid 20700000 21000000 19900000 14400000 16400000 16100000 17200000 13600000 15500000 15800000 19100000 13600000 TARTARIC ACID Tartaric acid 455342 458123 263126 1253032 594742 560243 116646 1345593 596882 501763 143623 1242045 TAURINE Taurine 11400000 22400000 20000000 30100000 18900000 26200000 27900000 30600000 18200000 27100000 27000000 30400000 Taurochenodesoxycholic acid (T-CDCA) Taurochenodeoxycholic acid 17467 21653 30473 6843 4786 24268 37045 16058 13408 24312 Taurocholic acid (TCA) Taurocholic acid 16475 4089 5882 13402 34565 13434 6178 14921 43268 14969 46001 16640 Testosterone sulfate Testosterone sulfate 84762 20886 64488 81568 132112 114716 184070 110480 185524 129575 166829 83317 THREONINE/HOMOSERINE Threonine/Homoserine 773951 602882 73548 4971680 2460749 4238924 940022 5664946 2668048 4834593 578866 5853571 Tryptophan Tryptophan 1591873 862346 312249 3214414 5580943 4044285 1133324 3494288 5405835 4114105 918118 3626161 Tryptophan-2_3_3-D3 Tryptophan 18400000 17900000 17200000 17300000 17600000 17400000 16200000 16400000 16600000 16800000 16500000 16500000 URATE_R1 Uric acid 80200000 89500000 58300000 150000000 120000000 124000000 181000000 151000000 122000000 130000000 160000000 157000000 URATE_R2 Uric acid 119172 182722 115498 279025 203066 194431 375486 288009 181888 193875 338127 282597 URIDINE Uridine 5294203 7795740 1183226 5917260 13900000 13200000 8922563 6039712 13100000 14700000 6685619 7125939 UROCANATE Urocanic acid 159753 202951 302658 310907 173732 337869 862005 350495 153422 509037 834253 320088 Vanilloylglycine Vanilloylglycine 106821 185860 77693 156507 446859 1556572 669152 184472 433562 1467426 523246 219672 XANTHINE Xanthine 68442 199435 10525 24412 303837 254350 125775 85851 233831 264232 122042 28217 Xanthurenic Acid Xanthurenic acid 349647 38212 160953 109459 1130766 275964 1342606 125334 1149739 267382 1040301 129291