Metabolite_name RefMet_name 10.3 11.3 12.3 14.3 20.3 22.3 24.3 25.3 29.3 2.3 30.3 35.3 36.3 37.3 38.3 40.3 45.3 49.3 50.3 51.3 58.3 59.3 60.3 61.3 62.3 63.6 64.3 66.3 8.3 9.3 Factors - Subject:10 | Timepoint:3 Subject:11 | Timepoint:3 Subject:12 | Timepoint:3 Subject:14 | Timepoint:3 Subject:20 | Timepoint:3 Subject:22 | Timepoint:3 Subject:24 | Timepoint:3 Subject:25 | Timepoint:3 Subject:29 | Timepoint:3 Subject:2 | Timepoint:3 Subject:30 | Timepoint:3 Subject:35 | Timepoint:3 Subject:36 | Timepoint:3 Subject:37 | Timepoint:3 Subject:38 | Timepoint:3 Subject:40 | Timepoint:3 Subject:45 | Timepoint:3 Subject:49 | Timepoint:3 Subject:50 | Timepoint:3 Subject:51 | Timepoint:3 Subject:58 | Timepoint:3 Subject:59 | Timepoint:3 Subject:60 | Timepoint:3 Subject:61 | Timepoint:3 Subject:62 | Timepoint:3 Subject:64 | Timepoint:3 Subject:64 | Timepoint:3 Subject:66 | Timepoint:3 Subject:8 | Timepoint:3 Subject:9 | Timepoint:3 1-Deoxy-1-(methylamino)-D-galactitol 354 182 331 345 366 473 402 458 386 324 354 377 361 353 396 318 1918 280 310 330 363 331 384 692 355 359 344 354 314 304 1-Methyladenosine B 23779 39512 16019 39148 24608 22256 41115 5709 37068 36503 22313 18036 27827 7645 13221 35332 13353 25534 10455 15049 29388 8886 26283 12625 19519 11184 18833 17273 8317 18564 1-Methylguanosine 1-Methylguanosine 1419 1671 1392 2080 1421 1293 1659 374 1391 2578 1279 1220 1416 540 1178 1442 1132 1486 802 1253 1250 1763 1403 1056 1178 1126 1265 1142 924 1146 1-Methylnicotinamide 1-Methyl nicotinamide 14633 19636 18860 6783 16685 11537 25332 5134 16136 34124 9496 11573 30348 6136 5643 16546 13810 19029 6723 5198 8012 19002 15916 8387 9242 11181 12832 11650 10613 6318 2_6-Diaminopimelic acid 2,6-Diaminopimelic acid 2294 1108 1447 1175 1084 1116 2253 746 4692 1175 1827 2314 970 1603 2084 1873 1312 582 836 1450 2655 1954 2037 2290 1726 2963 1509 1345 1139 1477 2-Aminopyridine 89 13786 90 79 44 57 153 28 22401 68 18 74 29 64 56 66 63 68 45 54 50 27 72 17250 40401 2^-Deoxycytidine Deoxycytidine 95 66 196 76 71 61 104 43 87 88 74 72 59 45 63 88 48 69 54 58 55 81 69 50 85 84 60 56 65 76 2^-Deoxyguanosine 5^-monophosphate dGMP 3972 7997 2925 2645 1937 1649 5624 1064 5920 3642 1566 2163 6496 481 4937 6457 357 4258 1429 3803 6058 19148 2555 2321 1456 3703 940 1107 1209 1795 2-Deoxyuridine Deoxyuridine 444 197 240 386 384 366 404 372 363 558 543 383 370 404 457 398 425 144 365 413 425 404 233 307 348 594 356 344 464 314 2-Methylbutyryl-L-carnitine CAR 4:0;2Me 39682 90013 28434 30988 46101 24546 43425 8842 43083 71693 39495 18171 24999 12620 26208 83963 33376 116191 22202 32396 36122 32657 25221 26446 31516 32370 43738 25240 15324 49956 2^-O-Methylcytidine 2'-O-Methylcytidine 2005 3685 1481 3404 1864 2976 3410 623 2784 3182 2414 2047 4449 1064 1606 3123 1640 2409 1284 1711 2932 119 4104 931 1913 1376 3954 2069 897 2128 2-Pyridone 2-Hydroxypyridine 226 45 38 168 45 55 241 50 156 33088 54 56 44 46 52 176 55 60 59 47 539 59 54 45 63 66 53 47 64 64 3_5-Dihydroxyphenylglycine 1439 755 442 1344 946 1180 10586 352 1692 1249 2927 3291 15223 424 1112 1305 4689 2207 1266 334 3171 1427 4246 320 329 485 552 283 388 796 3-Aminotyrosine 3402 16942 5890 5895 7974 6497 20264 481 5963 4668 7665 3887 13186 1780 2512 8749 3298 3567 4281 5113 6890 1642 7442 2321 3598 3274 2192 2437 843 3102 (3-Carboxypropyl)trimethylammonium 13825 23120 18979 12830 10570 15399 20193 7256 17454 15202 14264 14504 33011 6813 14036 29355 7580 13672 12780 9093 18531 15519 18987 16969 13180 10231 11517 12490 13724 9827 3-Chlorotyrosine 3-Chlorotyrosine 1175 2024 975 1358 968 789 3798 149 3548 3081 1917 811 1238 664 1818 2787 1634 1518 530 2835 1131 1300 980 948 1497 1225 985 793 511 2156 3-Hydroxybutyrylcarnitine CAR 4:0;3OH 5868 21207 5420 6769 7892 11394 12507 3107 30180 27385 9710 7918 26516 6810 9292 19383 18458 13719 7150 5090 10627 116754 8295 11525 6974 12392 7425 5756 3939 7487 3-Hydroxyproline cis-3-Hydroxyproline 22 42 21 48 35 19 41 13 12 23 19 20 15 11 20 18 20 21 10 20 8 19 13 15 10 16 24 18 19 3-Indolepropionic acid 3-Indolepropionic acid 2022 1843 435 1369 962 1243 3890 660 948 3486 2421 1504 2900 1629 1436 4812 1953 1365 150 5830 963 3110 175 234 298 4538 1486 1480 352 350 3-Methylhistidine 3-Methylhistidine 12694 20823 22619 81521 28255 25369 23780 12585 14001 38762 21182 15101 14900 30029 4985 217110 6190 321934 141326 6032 24038 10062 16504 20349 33821 6967 153084 79678 56562 15516 3^-O-Methylinosine 1204 2552 932 1065 1558 1599 1038 429 3000 2216 2459 1294 2450 518 2938 1902 683 1158 729 1630 1632 2381 2157 2698 830 1544 1131 1163 1506 1712 4-Acetamidobutyric acid 4-Acetamidobutanoic acid 5988 9878 3102 8139 73996 6458 7785 930 8858 9948 7377 3294 8815 1921 5137 9484 4557 8454 1736 4261 4285 4571 6532 7504 8408 2594 21015 2972 2158 4494 4-Aminobenzoic acid p-Aminobenzoic acid 27234 91315 17876 37608 18820 21443 37689 3562 34149 131364 10812 84372 20737 5873 20927 47897 10670 20279 16669 7596 25642 14785 47451 80580 30137 74920 12780 3728 4767 12801 4-Guanidinobutyric acid 4-Guanidinobutanoic acid 347 1790 455 252 223 412 1372 603 1705 344 522 173 382 176 611 520 1572 301 212 443 354 273 467 497 381 209 222 181 673 511 4-Hydroxy-3-methoxymandelic acid 18056 11704 40161 20783 29027 23376 8434 17459 13590 13845 9088 29481 20477 136987 13816 9677 14204 7776 29022 16799 7844 31577 39452 29223 22141 40663 14723 35979 12486 31484 4-Hydroxybenzylcyanide 4-Hydroxybenzeneacetonitrile 21599 7717 31981 13511 11109 8757 5730 8577 4023 8688 19807 15695 12815 14442 9487 9648 6433 34468 8265 16575 2806 16985 4564 2824 4465 8459 6369 14675 5893 6502 4-Hydroxymandelonitrile 4-Hydroxymandelonitrile 1963 4289 183 1587 2177 1533 1821 209 1720 2765 275 270 1775 272 813 2067 1778 1612 1555 277 1109 751 1497 232 1945 305 1440 228 1704 2120 4-Imidazoleacrylic acid Urocanic acid 31774 54713 28390 36046 34002 19580 10599 7718 104976 57248 40217 34464 37194 25389 27584 51521 57190 45643 10832 28406 44813 21106 27155 31227 27646 33490 39675 26329 15561 39639 4-Methyl-5-thiazoleethanol? 5-(2-Hydroxyethyl)-4-methylthiazole 42 19 29 16 20 22 16 6 20 44 9 16 19 26 10 19 32 22 9 8 15 10 16 11 27 24 41 15 12 16 4-Picoline 1982 128076 1273 1294 1263 1275 1957 1007 1298 123225 1228 1133 1325 1170 1136 1075 974 1178 912 991 1267 1008 4360 1058 2258 1085 1097 1066 135769 114761 4-Pyridoxate 4-Pyridoxic acid 336 2291 1998 592 741 781 476 285 781 857 811 334 374 315 267 350 752 816 204 12937 416 683 445 1146 13112 257 541 986 1996 1198 4-Trimethylammoniobutanoic acid 3-Dehydroxycarnitine 1080 1934 1581 944 816 1152 712 715 822 1169 1277 1227 2600 547 1072 1065 587 1128 1034 795 976 1299 1220 1304 1077 735 938 945 1058 700 5^-S-Methyl-5^-thioadenosine 5'-Methylthioadenosine 241 160 1148 77 421 486 246 1592 197 355 2646 3011 393 2264 214 228 244 134 1134 3338 189 568 326 2583 250 1641 319 2941 2482 2802 6-Aminoindazole 9724 4044 16756 5304 5643 3225 2992 111 2315 4059 10444 6478 7112 5578 4620 4952 3061 16943 3557 6117 1385 7289 2609 1325 2331 3736 3372 7850 2379 3259 6-Methoxynaphthaleneacetic acid 6-Methoxy-2-naphthylaceticacid 835 914 59206 824 571 116881 676 726 1119 884 689 812 542 539 663 945 845 996 734 721 1262 985 882 866 998 1028 678 949 851 819 8-Oxo-2-deoxyadenosine 8-Oxo-2'-deoxyadenosine 529 2867 253 437 469 248 592 540 545 630 553 533 248 753 218 255 251 88 170 276 235 126 190 215 352 159 231 437 2926 982 Acetaminophen Acetaminophen 316 505 700 435 287 425 408 210 402 329 322 392 348 227 224 24939 312 506 261 393 425 484 20333 380 532 381 33072 409 289 339 Acetylcarnitine CAR 2:0 882349 1471165 668234 815108 880345 447424 1557274 331869 1241768 2515810 1087558 612781 1565732 394272 720618 1266194 1999649 733510 567689 539742 1184697 2861292 759168 564657 828348 1291875 1098308 636916 450343 670267 Acetyl-L-carnitine CAR 2:0 3476 7576 2904 4170 3510 2133 12015 1452 5399 11431 5023 2748 8252 1784 3209 7497 7510 3711 2092 2509 5934 12815 3626 2635 3298 4568 4540 2617 2409 2731 Adenine Adenine 1112 595 1088 818 1234 1303 1774 627 1425 490 1212 888 1002 831 860 1023 753 842 549 1226 1048 1248 1134 1081 945 941 969 938 1261 531 Adenosine Adenosine 1881 13094 255 611 1334 475 3242 48 1997 2378 543 517 570 759 621 946 310 598 196 280 559 315 377 222 867 409 428 444 2959 958 Adenosine 5^-monophosphate AMP 3765 7979 2792 5401 1861 1641 5624 1087 5939 3475 1565 2088 6332 994 4878 6477 362 3712 1417 3787 5777 18757 2259 2324 1456 3617 940 1107 1209 1666 Ala-Ile Ala-Ile 606 1029 1048 865 1034 1259 793 458 1068 1364 1092 1262 1791 815 1263 917 582 899 966 1340 752 3060 1354 1089 690 1899 899 1097 927 682 Arginine Arginine 259071 425934 178210 358002 178433 189906 467156 115433 278241 227244 146318 108882 173122 68483 68060 320687 120822 201596 158799 94158 367051 31039 388497 187860 169263 63763 190823 127204 108348 155220 Aspartic acid Aspartic acid 563 2949 1141 1446 487 800 1195 314 2336 827 671 456 1400 275 1004 2421 182 865 489 870 1427 1664 1958 1542 552 498 598 474 551 663 Asp-Glu Asp-Glu 583 2971 399 857 836 378 48 170 2954 971 11688 1915 18036 521 3734 8419 1192 598 263 1192 1978 3504 2279 1330 302 615 1216 345 934 1078 Benzyldimethylstearylammonium cation 292 198 33062 157 1484 2290 42 339 45 246 1085 562 328 1714 158 54 328 238 362 165 68 239 308 1013 185 384 123 1299 460 450 beta-Alanine beta-Alanine 17111 26421 10811 21819 15071 15196 29855 8082 25292 22910 21625 15190 22739 9345 18249 30868 10545 17748 10870 14737 20637 14672 17541 11182 13668 12578 15193 9609 6153 15120 beta-Homophenylalanine 310 399 326 328 305 300 352 256 273 294 296 305 280 273 367 291 283 295 272 373 309 309 329 303 324 313 287 301 266 366 Betaine Betaine 1390623 2097862 1213750 2625508 1176420 1742213 2023780 477694 2376728 1855036 1919617 1469327 2102960 1082348 2105512 2313592 1135025 2587089 1037390 1774756 2492593 1854469 1760097 1601333 1036755 1118985 1401170 1072410 1154650 1445548 beta-Nicotinamide adenine dinucleotide NAD 36 41 26 60 72 71 95 44 202 71 128 60 56 28 31 467 20 31 31 52 73 100 74 116 35 40 72 72 42 30 Betonicine Betonicine 36961 1681 1634 3180 73571 1872 1644 311 4741 7538 1174 858 2697 1081 2977 122 537 2458 98 133 331 1990 462 101620 172 522 23588 165 124 84 Biliverdin Biliverdin 48228 37742 4672 43164 84403 26963 112292 10014 35516 66305 77769 74489 70853 5371 26440 40608 37471 42169 17396 11603 99852 44823 54624 17067 18273 21884 64172 20598 24550 17315 Biotin Biotin 226 614 828 236 137 192 483 135 528 470 165 271 1430 245 154 416 132 160 201 238 246 216 277 172 205 288 209 153 496 562 Bisphenol A bis(2_3-dihydroxypropyl) ether 1030 1918 63810 1632 1335 1860 2941 605 2128 1688 1899 800 1663 384 1558 2534 710 1764 866 1243 1704 711 1372 989 1626 978 670 818 1689 867 Caffeine Caffeine 4902 2552 27150 5952 5549 51379 4361 1985 5021 15175 17120 22782 17182 3210 44416 100299 984 16413 1180 1398 2826 728 59639 1029 6818 1186 6941 58350 15175 18318 Carbamic acid_ N-(2_2-diphenylacetyl)-_ ethyl ester 718 763 447 603 637 578 242 659 814 600 637 626 223 474 456 731 830 781 740 18909 768 1513 701 693 664 994 17687 970 742 710 Carnitine Carnitine 865193 1488557 984195 709905 911921 665330 1056753 548662 621626 1175193 1054240 880554 1118421 602471 803569 704229 843134 736424 649742 877110 870815 524779 942785 1118614 945230 757230 1097409 901892 743928 884097 Cetirizine Cetirizine 38 255 267938 36 60 48 68 35 35 48 46 54 64 30 37 49 37 35 30 73 37 45 38 31 7 33 51 34 42 37 Choline Choline 358750 662564 373588 500410 318175 386000 555066 127466 781801 747005 521012 402912 576498 284462 520857 625713 327427 663723 243494 467449 568730 582712 458943 728701 213432 427162 326920 279966 440301 401491 cis-lambda-Viniferin 2267 2560 2799 2104 3832 3142 1628 2675 2347 2446 1478 3951 2807 5662 2627 1744 3192 2280 2680 4011 1744 3138 3416 3549 2453 2847 2938 3605 2413 2582 Citrulline Citrulline 120764 340319 63609 191250 108276 112944 374491 29692 282319 176038 159126 89855 276469 22751 107517 294442 89178 196205 64341 72617 182429 85500 273262 84166 134094 66420 117290 61477 61164 69909 CocamidoprpylBetaine 1475 1372 967 1396 1456 1217 11339 914 20426 1496 1351 1138 1344 1192 1445 14016 1009 1293 956 1283 9658 1554 1463 1252 1327 1505 1433 1347 1294 1349 Corticosterone Corticosterone 627 1778 2227 517 1179 904 719 1020 1396 1265 575 680 709 4702 860 3300 939 1567 1926 2194 1106 1852 2587 1184 2681 10143 1209 1793 1564 2326 Cortodoxone 11-Deoxycortisol 642 1826 2068 524 1158 904 719 820 1350 1252 573 666 709 4843 876 3267 958 1567 1926 1992 1106 1956 2467 1192 2812 10309 1209 1793 1560 2326 Creatine Creatine 645801 1429188 425256 983291 790100 523557 1198775 430049 1212469 954854 837930 673554 920501 447795 830983 1360002 634515 1023231 582570 720432 740842 740585 538052 448332 607311 618282 656571 322635 232542 736076 Creatinine Creatinine 1272325 1499766 581535 1104015 976601 1467456 1056059 558666 1003959 1417404 1148714 1098170 1581658 409158 827913 1156022 620113 972650 822667 639893 1293113 706598 1484575 910277 1175883 680183 1082349 1101602 832766 659147 Cysteine-glutathione disulfide S-Glutathionyl-cysteine 4707 10228 3339 8321 5268 4272 8780 2109 7814 9638 5954 5355 6858 2038 6320 15821 3498 5480 3600 3169 8969 6889 6919 4583 3771 3238 5580 3354 2560 3424 Cystine Cystine 7850 14529 6282 8895 7063 6803 12847 3096 10511 12562 6947 5468 9910 2637 7130 17828 4262 6220 3655 3507 12263 5704 12208 4873 5991 2909 7273 4769 4966 4838 Cytidine Cytidine 61 50 121 38 41 33 18 19 39 96 38 23 43 15 32 88 29 35 22 24 53 27 26 21 47 27 30 45 92 26 Cytidine 5^-diphosphate ethanolamine CDP-Ethanolamine 301 527 227 261 122 208 569 134 1168 425 114 141 710 207 530 467 27 80 80 243 271 208 320 518 132 159 210 76 55 166 Cytidine 5^-diphosphocholine CDP-choline 13803 17267 9769 8341 4809 6914 27042 4158 16511 6844 2483 4549 10165 5961 8896 6975 1000 7392 4762 4409 8502 2718 8300 15456 8893 2647 4220 7134 2534 5268 Deferiprone 198 4823 518 544 285 497 626 205 856 7010 254 218 455 200 564 819 239 477 205 226 611 265 587 198 1070 218 299 355 2715 5551 Dehydrocholic acid Dehydrocholic acid 384 5381 934 280 717 491 138 325 236 6970 219 214 281 459 667 296 261 304 159 378 386 283 400 412 369 443 309 314 5589 4683 Desmethylranitidine 268 208 30018 170 374 309 409 202 354 411 325 363 325 239 361 220 219 207 232 230 14665 236 411 219 267 369 291 243 265 235 Didodecyl 3_3^-thiodipropionate 216 223 75045 117 412 877 88 337 303 276 239 1467 316 34938 220 206 912 273 406 776 159 294 326 644 1521 990 681 914 698 472 Dihydro-4_4-dimethyl-2_3-furandione 2-Dehydropantolactone 849 806 1114 828 820 791 952 742 962 898 712 834 787 469 892 845 737 772 569 950 794 815 997 964 834 943 910 1211 651 882 Dihydrocapsaicin Dihydrocapsaicin 702 621 1157 620 1163 1376 562 697 4702 2316 429 5754 347 624 27430 812 703 1721 838 562 1389 895 752 641 675 736 15662 682 1758 1346 Dihydrocoumarin 3,4-Dihydro-2H-1-benzopyran-2-one 4217 2312 31252 2669 3474 5204 3241 2313 5762 12996 2734 3040 3138 2338 3869 2233 4672 3275 3671 3661 1981 8533 7710 6042 3513 7599 2811 6964 2633 3318 Diphenylmethylphosphine oxide 268 333 70086 311 263 65985 214 324 534 282 245 284 235 245 197 397 360 443 323 344 542 424 385 346 382 359 290 363 314 236 Ecgonine Ecgonine 1723 10552 1447 4715 1908 1442 6443 460 7531 5984 3905 2039 4665 766 3489 4274 2938 3562 857 1717 2786 2464 2452 3191 2910 2706 1534 1098 709 5594 Ergothioneine Ergothioneine 459 641 330 224 270 198 284 189 243 513 189 582 564 267 214 300 187 246 446 268 447 1959 592 431 220 406 357 298 167 197 Erucamide 13Z-Docosenamide 73918 49333 730683 23069 232762 90842 49679 158886 323144 26631 2094295 79368 21827 1754720 334255 173151 25740 193000 379043 85549 151031 124971 81917 136751 1665692 118839 36558 668943 83117 3176257 Ethylhexadecyldimethylammonium cation 646 651 5546 839 44226 616 300 679 454 343 1116 1392 311 1271 1107 426 523 505 1225 601 395 770 1690 1188 1018 10119 712 1048 608 654 Ethylhexanoate Ethyl hexanoate 369 1501 439 306 833 487 257 364 1172 3972 200 1024 213 402 4120 396 568 523 497 557 610 600 634 539 609 593 2363 692 2621 2006 Flavin-adenine-dinucleotide FAD 391 770 385 560 322 391 825 197 1031 575 539 415 903 244 420 743 220 438 308 275 599 311 556 550 333 216 398 312 370 373 Galacto-N-biose 2042 3624 1745 3661 1757 2545 8305 278 5611 7853 3374 1677 4432 557 2461 6152 1328 2021 1395 2186 3186 8942 3439 1646 1620 1608 1254 804 713 2058 Galactosamine Galactosamine 652 19992 1566 5413 2356 2248 4371 560 558 3800 3835 2570 4541 119 631 634 1249 2614 101 919 484 407 3380 1398 1896 1120 2145 1578 123 2012 gamma-Glutamylglutamine gamma-Glutamylglutamine 8505 11819 2376 6493 5298 6091 49001 2557 10145 8559 17503 6501 17536 3603 4015 19373 5341 5267 3259 2791 8603 2219 9177 5394 4775 3042 6079 5822 4253 5195 gamma-Glutamylleucine gamma-Glutamylleucine 1847 3393 1237 2100 1811 1338 3625 442 3124 2905 1922 1346 3617 401 1363 5710 1066 3143 1154 1121 2693 1718 2827 1535 1752 1122 2181 856 624 1488 gamma.-Glutamyl-L-glutamic acid gamma-Glutamylglutamic acid 349 844 205 298 301 263 1491 111 433 464 596 247 887 90 258 759 176 230 120 120 459 230 323 210 163 146 204 98 105 218 Glu-Gly-Arg Glu-Gly-Arg 103 361 112 121 86 98 124 61 104 104 124 78 115 62 68 156 79 133 74 74 104 344 70 68 86 79 90 78 144 86 Glutamic acid Glutamic acid 27623 83567 27733 31171 26848 27449 89227 11450 56681 46857 39430 15853 57364 13509 33830 58813 10206 31976 10076 22005 43419 43382 29244 33062 17527 19542 30783 11202 12603 25352 Glutamine Glutamine 462427 794220 293284 645697 355108 429480 1064396 156719 869201 548311 665911 479854 1086662 183717 449531 1240980 344909 471599 326483 414832 848038 235630 806456 362180 399845 391325 478434 384550 287660 365849 Glutathione (oxidized) Glutathione 108 57 71 61 61 49 151 64 103 68 62 61 68 58 50 61 66 74 54 57 60 68 59 54 65 55 67 58 50 58 Glutathione (reduced) Glutathione 388 172 60 170 115 124 1143 61 654 160 154 172 160 88 107 333 90 162 75 94 254 361 157 128 189 275 133 97 90 99 Glycine Glycine 706 3038 348 1623 350 821 2306 86 2484 613 1367 534 1677 109 913 2445 277 405 227 326 1938 692 980 506 383 392 409 361 246 464 Glycocholic acid Glycocholic acid 5350 8394 10140 18008 11296 3504 7643 1632 15658 14512 12972 3368 5644 8048 67226 35401 2725 10108 2504 28900 3169 3689 2359 24237 9431 3009 2753 11678 9454 23707 Glycodeoxycholic acid Glycodeoxycholic acid 6601 6421 10893 1254 7253 4849 1786 660 6737 10111 4063 4952 8254 3487 40665 11071 403 7274 1559 23817 3977 1328 2225 19909 5112 2405 4532 14441 11345 17720 Gly-Leu Gly-Leu 312 5326 419 329 377 228 1166 170 863 1490 340 315 1307 163 262 619 268 325 500 251 836 235 507 340 336 452 434 264 422 1403 Gly-Tyr Gly-Tyr 1268 1850 482 626 783 631 4473 369 2691 1946 1024 840 1392 883 955 1473 371 967 249 507 1085 610 1071 545 608 677 1368 510 880 1743 Guanine Guanine 476 407 377 371 365 340 548 292 453 447 416 359 382 382 405 332 316 319 304 355 425 393 356 423 597 393 405 306 447 392 Guanosine 5^-monophosphate GMP 420 540 378 542 183 140 980 169 449 326 106 255 378 128 358 462 80 419 166 254 441 1612 216 256 121 223 114 111 113 166 Heptadecasphing-4-enine C17 Sphingosine 1602 395 14280 111 2113 1714 51 7756 110 54 5703 24871 707 66589 4654 40 292 429 1678 18169 196 17757 4282 17365 76 18002 1937 18672 16403 15086 Hexanoyl-L-carnitine CAR 6:0 4913 5236 3579 3202 1330 3823 3779 6470 7172 18815 7784 9067 5397 7466 1173 6224 18035 7704 9648 11900 4714 46654 4118 5789 3406 19480 7230 8340 6617 5298 Hippuric acid Hippuric acid 175 1116 125 346 241 257 1354 267 291 774 143 95 217 82 421 700 319 573 77 128 902 292 1239 363 753 396 437 417 162 112 Histidine Histidine 175009 416233 123659 235562 167280 168241 250967 88383 274507 225990 198748 185895 364876 88106 208191 330999 134256 197174 153389 168881 348208 94890 343757 164501 153793 118612 236853 144480 134300 230632 Homoarginine Homoarginine 10598 8504 5200 9740 7295 5110 20170 3673 6538 7891 4492 5617 22771 2330 2448 9800 3268 9935 8430 2835 12249 1958 13459 4549 3101 3008 5854 3612 4957 4744 Homoserine Homoserine 110 175 64 88 62 59 40551 45 165 82 90 77 131 35 394 300 5493 15502 41 44 125 362 21744 64 64 64 53 64 48 43 Hypoxanthine Hypoxanthine 9248 43942 11958 22610 24123 7119 32605 21 325839 42006 33 85641 124938 20966 468198 276484 32063 19847 7649 25 644286 808903 348674 404092 8262 434913 330078 10062 22 19893 Indomethacin Indomethacin 11 48 78948 16 18 20 12 12 43 56 13 15 70 13 12 11 24 31676 13 16 33 29 31 42 36 20 24 32 34 19 Inosine Inosine 837 7539 238 224 2166 289 1180 371 29559 4466 663 3499 5193 216 30158 17732 492 255 102 69460 163012 7323 117584 95788 207 27373 75877 391 6437 312 Inosine-5^-monophosphate IMP 670 1073 1345 1476 85 93 255 106 1941 480 324 447 1243 181 1357 1708 28 883 377 643 1644 4072 791 2499 106 683 175 66 192 278 Isobutylamine 593 3377 434 579 598 524 660 464 691 3828 571 647 523 434 551 658 451 537 409 477 624 598 535 522 529 702 515 558 3104 2783 Isoleucine Isoleucine 34746 35423 29051 29691 35156 28494 43203 9752 46024 47636 26989 23856 57933 9080 31665 91459 20122 50038 28455 26028 50380 23370 47522 28705 25784 19342 34183 16173 8926 42956 Isomaltose Isomaltose 8722 58356 21681 27184 8144 10771 5977 3788 8359 9656 7059 4093 17825 6884 8138 5141 1363 22877 10821 5572 8071 322 7762 16492 10462 2079 2223 6303 7681 19476 Ketoisovaleric acid Ketoisovaleric acid 41 18 29 29 34 25 54 31 45 14 42 35 35 20 23 32 32 30 23 22 42 28 22 20 23 32 26 24 36 22 Kynurenine Kynurenine 14163 8337 11046 21228 13773 11952 13222 3470 9837 33596 10219 12554 16875 3292 8265 19046 8355 22213 5390 13043 6450 10513 7865 5501 5394 12362 12201 5895 2572 7551 Lauroyl-L-carnitine CAR 12:0 786 863 1302 408 1608 2207 388 350 694 1093 1614 6200 2595 2411 1465 377 3305 1495 3751 3465 396 19284 985 2400 608 5796 1466 2617 1177 1265 Linoleic acid Linoleic acid 41850 20389 18206 46913 24081 34816 144952 10404 11388 28506 47371 68478 115546 66634 67543 39932 9706 7970 12895 18790 8594 21889 14477 6346 16588 36495 27758 9784 21268 24904 Linoleoylcarnitine CAR 18:2 7231 11384 6871 10887 13036 18715 4097 5690 18138 23569 24853 27334 42448 12253 36555 17952 26486 13501 13322 20930 16671 112984 16020 22470 5729 33145 25132 11722 11400 12490 Lysine Lysine 107418 201789 90060 150021 77339 87339 138712 31753 134629 129642 86357 76928 238674 21060 59957 270238 36793 101620 67890 41436 207012 44516 165222 67685 46143 31877 92949 37638 40850 90768 Maltotriose Maltotriose 2434 8004 2235 3879 1568 1949 3869 941 2303 3129 1111 862 3544 1416 928 1011 114 2958 1275 508 1369 43 1395 1558 1691 258 553 1221 1694 1834 Methionine Methionine 27219 49346 16724 46043 30242 27687 55750 6852 34172 34925 20696 19804 48994 7949 17786 79390 11050 33207 20003 16459 45060 7204 40435 26828 18551 11099 19723 16822 8106 27331 Methioninesulfoxide A 2719 9705 1425 8400 1493 1542 4393 272 6794 2299 4306 1231 4936 394 3461 8951 718 2571 749 2772 3988 1379 3727 1808 1714 818 1464 1088 1811 2494 N2_N2-Dimethylguanosine N2,N2-Dimethylguanosine 1406 1553 2328 1676 1420 1862 1530 292 1390 3402 1444 1605 1998 594 1122 1606 973 1254 812 985 1204 1692 2149 1035 1657 1199 1264 1284 668 965 N8-Acetylspermidine N8-Acetylspermidine 9437 10210 7084 6346 6149 12676 19179 2634 20577 10743 12303 7363 20791 2927 5356 20015 3605 4820 3108 8457 12469 11057 15144 12748 7179 5575 6222 4200 5904 5562 N-Acetyl-5-hydroxytryptamine N-Acetylserotonin 1034 405 9244 1016 766 802 1037 768 1024 651 776 938 883 825 840 1071 804 785 804 886 961 928 824 883 882 940 789 810 767 701 N-Acetylhistidine N-Acetylhistidine 1231 2264 996 1611 1280 1006 2726 429 2232 1770 1600 1529 3408 785 1686 1586 1428 999 506 1121 2299 2142 2010 748 868 816 2107 1151 911 1292 N-Acetyl-L-carnosine N-Acetylcarnosine 12554 29478 3821 10395 6008 9804 13842 864 10004 13950 7328 5353 13214 214 7092 16419 1289 4784 2398 1578 17731 3991 10909 4766 5007 1730 3764 2846 2220 1678 N-Acetylsulfamethoxazole N-Acetylsulfamethoxazole 12 32 1171 12 9 15 20 21 29 36 19 28 1874396 16 22 16 10 18 19 25 40 34 41 14 19 21 19 32 16 27 N-.alpha.-Acetyl-L-arginine N-Acetylarginine 4221 8624 2723 7926 4859 2923 12271 3825 7436 7886 5173 7406 10005 1530 4347 10823 8115 12889 4344 2950 7351 2367 8742 10239 4454 4944 7308 3487 5172 3640 N.alpha.-Methyl-L-lysine N(2)-Methyl-lysine 1797 1232 1664 3770 1263 2689 120881 654 504488 3366 1819 2616 1738 324839 2074 3484 2400 2522 711 923 625 1450 3152 4566302 2373 2567 478 978 686 1321 N-.alpha.-(tert-Butoxycarbonyl)-L-histidine 30474 66223 19825 38142 26512 26476 43530 13431 45776 36397 33171 30303 56180 13812 32130 54060 19927 32438 22971 26219 54404 16886 52915 25996 24902 20084 37230 23074 21592 34524 Naproxen Naproxen 702 147146 4527572 314 79987 1151 317 280 147455 2250 342 26356 5111 290 294 424 32068 698 309 6384 160851 546 143909 61573 142418 619 547 120299 82543 81263 Nelfinavir Nelfinavir 306 573 119802 329 467 311 403 225 607 559 256 314 245 327 260 430 346 492 304 318 508 366 430 406 538 322 392 260 350 323 N-epsilon-Acetyllysine N6-Acetyllysine 3946 5581 2108 3757 2696 4160 7926 1250 6211 5547 6559 4729 9800 1201 3788 6498 3032 3482 2365 2416 4845 2758 7458 3831 3551 1953 3713 2225 2132 4098 Nicotinic acid Nicotinic acid 360 71579 1181 430 340 309 772 177 408 798 361 195 438 113 578 670 344 649 150 263 655 335 1472 367 759 468 979 504 2067 361 N-Methylaniline N-Methylaniline 981 1152 107085 809 889 950 896 755 1090 821 918 749 928 693 989 1098 1021 1042 746 1324 984 925 1003 1103 904 998 989 1015 1187 974 N-Methylglutamic acid N-Methyl-glutamic acid 1712 2968 528 2232 1035 870 1630 136 1592 1334 1856 1136 1830 141 376 1920 381 953 473 321 1790 449 1505 550 761 449 864 675 489 760 N-Methylhistidine N-Methylhistidine 43443 160407 41783 58426 71829 67402 43804 16682 58342 82800 30012 39064 97394 17564 36184 109720 31309 101628 56046 26917 28924 26856 66328 47133 48393 19352 68096 41698 28872 33674 N-Methylisoleucine N-Methylisoleucine 734 783 2097 2446 217 3938 1345 433 6299 2249 1722 680 3671 462 9077 1760 2986 1779 410 1166 895 3933 898 708 1249 1192 424 1119 208 993 N-Methyllysine N(6)-Methyllysine 77074 169459 15421 32386 51807 10005 43574 17921 143202 26994 21217 60176 23896 14031 15645 34754 10173 26348 15192 15807 36735 13529 102903 46309 43957 34151 28390 33364 8187 30740 N-Methylphenylalanine 197 935 189 235 185 182 348 924 638 278 273 1983 4705 245 405 346 174 225 190 1850 182 203 3120 1647 256 252 2293 1738 1502 3029 N-Methylproline N-Methyl-proline 40344 5773 11729 10411 285270 4329 11116 6338 10390 14072 9933 3923 8175 6447 5255 6675 23764 11351 1915 3376 7333 25534 3912 272214 9589 4545 84399 2928 2121 4518 N_N-Dimethylarginine Dimethylarginine 47265 103009 36432 83324 40547 37462 128934 13499 96868 93615 71256 38933 92223 14390 42910 121095 33045 57550 20235 37438 71370 35866 71591 36700 34816 25678 40656 30402 20818 39088 Norleucine Norleucine 63513 60958 33910 50499 57289 35388 48569 15300 70932 79428 46352 42636 82186 14320 54480 126529 34572 81624 36504 40295 76047 55424 75536 40573 53246 38319 63105 22339 13191 66213 N-trimethyllysine N-6-Trimethyllysine 40596 118936 25024 54846 36030 41822 52110 10024 63669 102917 61946 33499 101574 11198 29195 160982 19238 243351 28608 26480 84618 29547 78525 63600 39236 20466 44757 25410 27230 28296 Octadecanedioic acid Octadecanedioic acid 51853 67767 26386 73956 42838 49968 137461 13930 15775 50732 66844 79250 128718 90807 156272 92169 17991 14064 16177 43856 16357 31385 27491 17026 17143 24843 60753 9987 26612 30827 Ornithine Ornithine 24598 73480 29549 60103 28403 38868 26472 12796 108114 40172 50879 45378 123094 12704 49290 151679 19997 37547 26171 36094 101624 37238 64304 37703 25260 18187 39850 26333 16077 39823 Pantothenic acid Pantothenic acid 3950 50302 1507 476 342 5928 9528 381 52377 336 436 511 377 414 377 17665 428 456 343 389 8890 424 381 373 416 458 432 422 5721 20196 Paraxanthine Paraxanthine 29509 626 8123 23512 36625 22406 50184 3002 43666 6934 183631 52869 86868 8629 16910 65051 2636 25820 7048 24095 16709 648 46209 3777 15747 3712 15441 27397 45480 56056 Phenylacetylglutamine alpha-N-Phenylacetylglutamine 143957 142342 199409 51548 41377 57551 56792 11081 50170 58677 131810 117272 134023 57602 39224 85539 44660 223393 69776 40997 47895 170218 31789 65956 155090 45279 66555 35858 54340 52434 Phenylacetylglycine Phenylacetylglycine 295 445 309 222 238 257 396 205 249 136 290 283 379 271 278 305 236 376 224 293 303 310 271 333 332 355 301 265 406 709 Phenylacetyl-L-glutamine alpha-N-Phenylacetylglutamine 101466 106321 117043 36137 29342 38239 39883 6824 34481 41044 103492 73440 111938 33940 29853 63533 32112 139683 41278 29966 33762 101019 21218 40467 86852 28142 50324 22810 32099 34269 Phenylalanine Phenylalanine 204731 233940 145326 224081 177960 151869 224148 46092 313397 214481 164842 136908 423900 53943 201240 309846 99480 252270 103691 189993 246139 189928 270238 191171 146350 160847 147302 108497 61470 193713 Phosphocholine Choline phosphate 11848 18580 10736 9696 5107 8090 20049 3817 20807 12449 5446 7641 16938 6408 11149 13778 2340 9322 5336 8566 11430 7141 8660 17843 8227 9156 3922 5520 6324 7643 Pipecolic acid Pipecolic acid 84758 154414 65644 113749 57013 65056 113478 23658 101882 97421 64829 58944 174826 15232 44231 203597 26342 79501 48674 30554 153908 33098 124072 49304 35283 23414 70259 27972 31536 66714 Piperine Piperine 11376 1549 9277 1378 19227 16932 227 1333 149 4121 486 14362 9671 7292 177 9376 289 1352 15502 2117 2178 3463 584 1550 451 361 12482 19262 14793 849 Proline Proline 25456 24360 22337 24980 17245 16085 35990 8116 34148 19655 20996 17082 15266 33462 24643 32727 9700 18234 13844 24540 18568 12743 15434 20316 14783 10917 18948 14602 10254 26962 Propionylcarnitine CAR 3:0 216569 355143 115232 203762 184966 81682 328686 42731 177002 368654 150627 121073 213245 61197 132393 348570 101421 417602 137509 111513 205753 97959 134577 199538 156465 105177 211180 91754 47946 144913 Pro-Pro Pro-Pro 754 204 181 237 339 372 604 219 310 539 245 186 236 189 195 235 129 264 158 208 196 210 206 177 315 194 599 254 306 217 (+)-Pseudoephedrine Pseudoephedrine 89 65 59 65 56 56 77 53 73 63 62 66 58 49 64 84 54 69 50 51 65 70 58 60 72 92 59 62 59 54 Pseudouridine Pseudouridine 239 290 65 267 375 144 201 174 264 285 342 318 446 210 250 184 296 295 238 168 186 136 287 128 104 242 267 286 192 155 Pyridoxal Pyridoxal 217 367 171 260 207 215 658 89 264 253 219 174 197 80 153 262 243 254 105 332 206 108 177 133 1699 115 146 156 183 179 Pyridoxine Pyridoxine 209 210 136 252 277 222 195 228 288 303 301 193 247 185 273 342 188 288 244 195 177 258 235 230 249 205 218 307 244 224 Pyroglutamic acid Pyroglutamic acid 20351 48677 15556 21450 15968 16917 57928 6182 36762 28373 25526 11774 37110 7783 20114 41907 7258 20095 6676 13963 29448 23234 22398 18620 12183 12487 19810 8820 8224 15314 Ranitidine Ranitidine 129 293 731409 120 138 121 166 94 151 151 145 146 159 107 156 131 122 129 83 115 202157 123 141 112 138 110 124 106 130 102 Ranitidine N-oxide 40 130 137904 29 32 29 58 16 39 48 24 23 40 21 27 41 25 34 17 20 191317 24 29 19 21 29 28 27 29 36 (R)-Butyrylcarnitine CAR 4:0 138162 311348 75542 103559 98158 40679 122972 23025 95143 219494 79456 53899 108898 33182 75834 161808 54224 291008 61973 120876 94040 120867 60406 86380 106122 162668 190423 44048 40302 118688 Retinoic acid Retinoic acid 573 912 2919 683 1154 746 851 367 601 857 355 608 500 1741 597 2726 1443 1123 601 895 600 564 573 762 2520 741 633 876 929 733 S-Adenosyl-homocysteine S-Adenosylhomocysteine 925 1984 607 1177 690 921 1260 213 2385 3126 1216 812 2375 349 1416 2374 362 1034 503 1342 1603 849 2020 1342 960 918 754 499 507 858 S-Adenosyl-methionine S-Adenosylmethionine 229 549 176 393 437 321 197 170 711 875 556 216 524 148 295 751 278 311 169 354 479 144 801 416 413 143 489 283 313 351 Serine Serine 2980 5714 1285 3248 2169 2917 6859 816 6322 2714 3858 2393 6364 983 2984 6216 1661 2389 1984 2197 6767 1930 4037 2218 1480 1988 2114 1664 1373 2611 Serotonin Serotonin 15933 26645 5844 19268 1353 18471 26021 9908 31780 4800 8155 12893 31878 19176 13094 11028 1072 17810 10325 9248 6507 730 881 22888 1493 7256 3603 11583 3210 10490 Ser-Pro Ser-Pro 3108 2370 2930 7095 5132 5718 45825 1525 4105 5384 8680 7977 25320 1155 1603 3303 22557 10508 7327 1116 8901 1207 21822 1878 1344 1217 1790 1252 1546 3006 Stachydrine Stachydrine 742759 36919 270792 339058 3177952 448528 146399 13536 504585 336584 212327 19638 126136 324792 405265 10297 210406 434140 7535 30198 12167 70295 54875 4741742 29188 11551 1657055 15180 30232 19507 Sucrose Sucrose 14209 893536 74011 147225 15065 30022 77246 7637 35618 16898 28897 20803 106115 24566 38047 16843 15152 20825 9415 19848 25926 10001 13116 22002 35890 8521 10744 20118 20330 23274 Sulfamethoxazole Sulfamethoxazole 14 27 2472 12 22 10 8 13 16 19 35 46 4276281 27 8 24 32 8 71 27 60 14 19 28 13 21 29 19 2 19 Taurine Taurine 2483 3195 2718 2847 2364 3044 1830 4087 2780 2330 2456 4022 3484 3553 2901 945 2827 2134 2574 2490 3452 2578 4161 2510 2843 1657 2364 1255 2258 Theobromine Theobromine 29509 626 7959 23496 36625 22030 50184 2924 44157 6934 181971 52869 86868 8624 16910 65890 2698 25816 7048 24086 16709 648 46195 3777 15747 3712 15160 27385 45055 56056 Threonine Threonine 8678 26575 10514 22011 10879 12307 40740 4119 28562 11842 13037 13398 33671 3072 10891 70069 5463 15502 12312 6196 31816 6943 21846 16577 8343 6658 9200 7013 4801 8896 Tocainide Tocainide 835 687 74553 863 711 689 811 502 786 781 754 823 694 567 759 772 581 719 560 683 705 862 725 718 722 883 705 729 693 642 trans-Nicotine-1^-oxide 10986 55268 6589 17706 13235 14711 51457 8767 12416 28128 8138 5421 13655 2125 30983 28502 14648 33468 3438 9937 48362 6171 54024 15687 35012 20332 39318 20266 10062 5846 Trehalose Trehalose 9760 82551 11584 26030 3754 4517 8991 1692 9953 6270 3797 2676 11904 3589 4380 4666 414 16667 5075 2240 7988 219 4846 9599 6399 1632 1173 3061 4011 10051 Trimethoprim Trimethoprim 82 80 59 106 85 49 106 74 100 91 76 46 119949 89 71 98 55 87 47 67 108 53 73 45 91 42 81 90 95 64 Trimethylamine N-oxide Trimethylamine N-oxide 29752 97925 29462 17108 23429 16333 64750 2412 15934 40423 23794 21731 24901 7816 7355 29689 11621 59499 17434 12126 25505 58378 25871 12448 32095 9022 7704 17577 10165 52277 Tryptophan Tryptophan 82610 26114 96776 69645 119372 59262 88291 71938 45213 69269 81180 103868 92785 76833 112830 89477 72741 114281 107370 141136 34095 41760 49789 96547 27943 65656 137300 61104 26891 72375 Turanose Turanose 5709 47638 6220 15318 2419 2590 5205 969 6253 3865 2472 1780 7149 1885 2475 2689 311 10188 2802 1489 5034 222 2795 5133 3209 1006 706 2011 2268 5778 Tyrosine Tyrosine 25035 8130 5151 12421 45791 7112 17012 2753 10565 11898 7802 6997 11151 3296 8885 9612 4307 9081 4034 6652 8436 6579 7575 52962 7922 6222 16781 4310 2987 7659 UDP-galactose UDP-galactose 529 649 581 399 267 422 1335 242 687 779 263 263 626 444 394 443 62 263 236 204 393 175 302 569 395 118 172 193 112 358 Urea Urea 804 570 439 88261 563 521 80281 276 131937 90628 679 73333 546 417 598 69655 304 753 296 454 98067 784 643 511 605 73799 70643 641 472 519 Uridine-5-diphosphoacetylglucosamine UDP-N-acetylglucosamine 510 607 482 327 373 400 1952 398 2464 975 428 491 956 570 349 895 31 257 161 297 406 327 502 1112 516 236 218 280 158 304 Uridine 5^-monophosphate UMP 113 130 124 93 34 27 155 27 170 65 46 28 161 37 63 121 23 74 41 46 70 317 61 62 34 34 25 21 39 26 Urocanic acid Urocanic acid 417 292 26427 373 333 357 47406 345 105394 302 40441 319 383 341 27274 51794 292 347 332 368 44846 391 376 28710 27839 399 37226 314 13746 35239 Vanillic acid Vanillic acid 16738 27056 25913 26556 25230 24891 37764 18774 26866 25953 28457 24640 33325 20420 26127 30517 24558 26204 23718 28936 27499 14647 29118 22169 24122 24728 23126 26367 22820 26300