Metabolite_name RefMet_name 160720cOEsa09_1 160720cOEsa10_1 160720cOEsa11_1 160720cOEsa12_1 160720cOEsa13_1 160720cOEsa14_1 160720cOEsa15_1 160720cOEsa16_1 160720cOEsa17_1 160720cOEsa18_1 160720cOEsa19_1 160718cOEsa28_1 160718cOEsa18_1 160718cOEsa04_1 160719cOEsa47_1 160718cOEsa13_1 160718cOEsa39_1 160718cOEsa01_1 160718cOEsa46_1 160719cOEsa35_1 160720cOEsa04_1 160718cOEsa07_1 160718cOEsa35_1 160718cOEsa20_1 160718cOEsa50_1 160719cOEsa13_1 160719cOEsa20_1 160718cOEsa15_1 160720cOEsa05_1 160718cOEsa02_1 160719cOEsa16_1 160718cOEsa19_1 160719cOEsa24_1 160718cOEsa21_1 160719cOEsa04_1 160718cOEsa41_1 160718cOEsa38_1 160718cOEsa29_1 160718cOEsa14_1 160718cOEsa09_1 160718cOEsa44_1 160719cOEsa37_1 160718cOEsa05_1 160719cOEsa06_1 160718cOEsa31_1 160719cOEsa12_1 160718cOEsa40_1 160718cOEsa10_1 160718cOEsa24_1 160719cOEsa11_1 160718cOEsa22_1 160718cOEsa25_1 160719cOEsa19_1 160719cOEsa07_1 160719cOEsa29_1 160719cOEsa14_1 160719cOEsa17_1 160719cOEsa36_1 Factors - Group:NA | Timepoint:NA | Gender:NA | Age at start of study:- Group:NA | Timepoint:NA | Gender:NA | Age at start of study:- Group:NA | Timepoint:NA | Gender:NA | Age at start of study:- Group:NA | Timepoint:NA | Gender:NA | Age at start of study:- Group:NA | Timepoint:NA | Gender:NA | Age at start of study:- Group:NA | Timepoint:NA | Gender:NA | Age at start of study:- Group:NA | Timepoint:NA | Gender:NA | Age at start of study:- Group:NA | Timepoint:NA | Gender:NA | Age at start of study:- Group:NA | Timepoint:NA | Gender:NA | Age at start of study:- Group:NA | Timepoint:NA | Gender:NA | Age at start of study:- Group:NA | Timepoint:NA | Gender:NA | Age at start of study:- Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Female spayed | Age at start of study:3 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Female spayed | Age at start of study:6 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Female spayed | Age at start of study:7 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Female spayed | Age at start of study:8 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study:5 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study:5 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study:6 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study:6 Group:Placebo | Timepoint:Completion of treatment (days 26-28) | Gender:Female spayed | Age at start of study:3 Group:Placebo | Timepoint:Completion of treatment (days 26-28) | Gender:Female spayed | Age at start of study:6 Group:Placebo | Timepoint:Completion of treatment (days 26-28) | Gender:Female spayed | Age at start of study:7 Group:Placebo | Timepoint:Completion of treatment (days 26-28) | Gender:Female spayed | Age at start of study:8 Group:Placebo | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study:5 Group:Placebo | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study:5 Group:Placebo | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study:6 Group:Placebo | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study:6 Group:Placebo | Timepoint:Recovery (days 631-633) | Gender:Female spayed | Age at start of study:3 Group:Placebo | Timepoint:Recovery (days 631-633) | Gender:Female spayed | Age at start of study:6 Group:Placebo | Timepoint:Recovery (days 631-633) | Gender:Female spayed | Age at start of study:7 Group:Placebo | Timepoint:Recovery (days 631-633) | Gender:Female spayed | Age at start of study:8 Group:Placebo | Timepoint:Recovery (days 631-633) | Gender:Male castrated | Age at start of study:5 Group:Placebo | Timepoint:Recovery (days 631-633) | Gender:Male castrated | Age at start of study:5 Group:Placebo | Timepoint:Recovery (days 631-633) | Gender:Male castrated | Age at start of study:6 Group:Placebo | Timepoint:Recovery (days 631-633) | Gender:Male castrated | Age at start of study:6 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Female spayed | Age at start of study:3 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Female spayed | Age at start of study:6 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Female spayed | Age at start of study:8 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study:3 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study:5 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study:5 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study:5 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study:6 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Female spayed | Age at start of study:3 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Female spayed | Age at start of study:6 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Female spayed | Age at start of study:8 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study:3 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study:5 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study:5 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study:5 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study:6 Group:Synbiotic | Timepoint:Recovery (days 631-633) | Gender:Female spayed | Age at start of study:3 Group:Synbiotic | Timepoint:Recovery (days 631-633) | Gender:Female spayed | Age at start of study:6 Group:Synbiotic | Timepoint:Recovery (days 631-633) | Gender:Female spayed | Age at start of study:8 Group:Synbiotic | Timepoint:Recovery (days 631-633) | Gender:Male castrated | Age at start of study:3 Group:Synbiotic | Timepoint:Recovery (days 631-633) | Gender:Male castrated | Age at start of study:5 Group:Synbiotic | Timepoint:Recovery (days 631-633) | Gender:Male castrated | Age at start of study:5 Group:Synbiotic | Timepoint:Recovery (days 631-633) | Gender:Male castrated | Age at start of study:6 1_2-anhydro-myo-inositol NIST 1,2-Anhydro-myo-inositol 13168 14286 12839 12095 13309 12452 35440 9915 9382 9132 9447 9757 18540 22223 14803 14258 31042 22962 19699 8058 14347 19752 14273 17072 21353 18487 12513 9935 7434 18806 6204 9671 5237 9563 2397 22834 16388 16834 24876 31434 21151 17191 13527 14495 16404 19413 18257 21317 10477 10662 13771 9992 8974 3047 2315 8642 4488 6244 1_5-anhydroglucitol 1,5-Anhydrosorbitol 7220 5536 12482 11295 11180 10671 15155 11421 11524 11933 6812 5252 7252 4078 8028 3649 4665 4323 2286 17947 10525 14037 17420 3774 19796 15304 14153 808 2599 142984 1887 1995 2514 3357 1742 4365 17554 4974 8036 4767 8316 22297 3624 17492 24373 20873 13785 1911 20897 7286 21853 2221 2602 2336 7994 2533 2404 2808 1-hexadecanol Cetyl alcohol 1757 1770 1790 1574 1753 1419 608 1994 1852 2266 1740 547 1308 426 309 465 568 518 583 199 268 197 232 220 266 479 243 260 829 613 308 372 1325 1399 474 959 519 208 468 907 413 452 313 183 340 485 188 248 174 310 204 1291 1326 691 190 563 1161 1073 1-kestose 1-Kestose 18213 15085 15862 17535 15675 16102 122 15641 14607 16409 15477 259 488 537 1918 117 402 462 259 53369 41965 34139 203089 69266 75388 99386 154633 10 24 100 49 75 7 98 8 488 138 685 1553 1465 1153 4946 32 79887 204071 69347 122258 178112 66 17927 218 907 37 22 188 50 32 94 1-methyladenosine 1-Methyladenosine 284 229 315 163 315 257 81 277 200 270 256 133 184 876 618 593 1066 802 870 495 463 2057 1106 968 865 556 237 316 212 186 140 69 273 31 27 849 586 525 2479 914 1212 1524 514 894 628 2352 1062 1220 809 257 845 54 83 69 796 147 110 278 1-monoolein MG 18:1(9Z)/0:0/0:0 87793 87048 71048 88148 60040 93760 13449 24459 60809 19041 73273 19963 8186 9796 53831 4286 12622 11227 8724 5071 4964 57391 7910 88807 101734 169932 5869 6782 2905 27294 12186 4039 812 19967 2841 23166 11562 10235 22233 14657 85149 6822 12089 10007 9009 25497 123668 193329 39461 6393 45472 20228 762 845 1554534 7669 4457 6682 1-monopalmitin MG 16:0/0:0/0:0 14553 13352 7946 11572 15169 14401 680 10942 15340 14257 14930 6018 6788 1635 7542 3957 8620 4334 1220 5081 3193 2500 3337 2924 3105 4525 3164 2695 1770 5310 1521 1068 393 6077 2951 3065 6234 6478 16290 5583 6859 10198 3811 4766 2693 4491 3352 2560 6530 3393 3733 4531 1793 416 8772 3923 963 636 1-monostearin MG 18:0/0:0/0:0 2688 2774 1888 481 1728 2684 204 2775 2755 2267 2232 2810 1754 1404 6154 1523 3020 885 627 1272 2045 1636 1619 9137 10889 14197 1395 1191 1562 869 436 419 180 1236 641 1797 2890 830 1801 1074 7592 4269 874 1265 2251 2669 1181 14917 400 1576 4051 1237 107 154 994 677 955 606 2_3-dihydroxybutanoic acid NIST 2,3-Dihydroxybutanoic acid 230 263 231 220 228 287 182 301 245 285 240 261 190 176 135 119 347 148 158 51 72 98 114 18 157 94 72 252 97 212 343 219 356 193 206 240 193 148 192 198 172 226 67 149 99 75 25 141 117 93 268 166 148 63 66 128 102 376 2_4-diaminobutyric acid 2,4-Diaminobutyric acid 2012 2618 2309 2226 3120 2342 1260 3530 2667 2978 2555 3102 3056 916 568 2915 1008 869 2508 329 179 197 350 140 258 223 148 2940 3068 2142 1652 3288 3458 3121 8818 3865 1198 1039 881 2697 184 635 1388 320 109 383 138 170 345 188 590 2069 3017 6285 765 2780 6398 3080 2_5-dihydroxypyrazine NIST 2,5-Dihydroxypyrazine 702 535 603 554 640 624 470 648 563 613 651 191 534 403 480 235 434 336 187 653 644 388 532 416 461 538 560 162 148 97 210 289 132 179 535 199 467 323 334 384 635 567 260 722 290 389 394 444 672 439 576 84 188 430 666 200 444 191 2_8-dihydroxyquinoline Quinoline-2,8-diol 2023 2173 2235 2037 1952 1984 229 2243 1685 2242 1944 1601 566 1335 835 693 737 722 780 3229 570 4725 4358 2138 2906 3031 927 4115 4535 5755 645 9843 824 1598 503 1866 1821 1444 1178 2124 2638 1939 995 1030 9362 7785 1773 1679 2188 439 4238 6205 5333 170 1429 4634 1889 953 2-deoxyerythritol 2-Deoxyerythritol 2688 2518 2597 2227 2543 2428 896 2033 2637 2684 2693 4692 5773 2379 1298 5370 7193 7343 2722 1007 1271 482 911 930 975 868 876 1712 756 1515 65083 2019 2482 7327 1787 9671 3287 1022 4521 3756 833 863 1101 1262 1328 1095 369 710 1745 398 1032 2694 1913 17870 1515 1988 2409 2218 2^-deoxyguanosine Deoxyguanosine 2740 2576 2527 2256 2465 1917 119 2427 2621 2331 2403 3728 1377 6207 4065 3540 4199 4042 2444 1863 1193 1189 635 1114 1526 1045 2112 61 495 85 626 1095 71 112 412 10234 2385 2379 4036 2341 3331 8324 4419 1219 111 983 1361 1971 1322 368 2599 77 1015 321 1086 141 231 108 2-deoxytetronic acid 3,4-Dihydroxybutyric acid 1495 1316 1223 1141 1346 1270 530 1426 1323 911 1239 727 910 1300 710 1337 1104 1495 777 513 409 379 599 516 552 629 679 1835 2130 1326 562 1874 1607 1655 620 1257 1727 967 1159 1289 1318 911 1091 419 517 710 416 391 735 397 779 1292 2043 461 1243 1629 979 1467 2-hydroxybutanoic acid 2-Hydroxybutyric acid 23235 21662 20193 19117 23918 21074 29535 27327 26776 27529 23944 10289 3401 19195 14678 161892 10350 3549 21881 41081 51662 26636 36596 49953 58406 36380 35728 4112 1170 3579 1625 2034 13209 5733 8504 3426 61119 7474 12745 41567 19330 1499 626 76553 49316 37773 32700 18670 39586 44183 31737 5532 3082 1631 623 1266 10899 13862 2-hydroxyglutaric acid 2-Hydroxyglutaric acid 2954 3708 3700 3413 3419 3261 1683 4103 3731 4058 3299 3174 1476 1422 2401 1308 719 1958 697 4173 5952 4044 4349 2552 6177 7194 5284 9638 1698 572 1679 2525 3671 1991 1782 1973 4498 1519 1458 674 8217 18883 1048 7166 2567 5377 16960 20637 4620 12088 5387 883 2035 1202 2260 2636 1541 4231 2-hydroxyhexanoic acid 2-Hydroxyhexanoic acid 29536 31495 27934 27244 31841 29743 602 32473 30524 32910 29313 12072 4735 777 9520 57120 11442 5663 16558 76733 43453 71337 83548 51917 94288 59184 98980 18667 6119 4255 2095 7995 22897 17731 10956 7891 39497 4138 23496 18346 9083 3486 956 119224 59702 308037 97739 106176 85891 100355 120836 27188 6988 3465 1893 6257 19667 20958 2-hydroxyvaleric acid 2-Hydroxyvaleric acid 8143 810 8764 8607 908 1031 3075 1224 1066 1047 1014 1119 1028 761 426 8546 3171 921 771 249 6810 12480 15644 348 232 268 126 706 764 10007 1909 655 612 912 4494 1756 360 574 839 939 448 514 7708 9310 15221 863 4101 3359 11639 402 11367 929 2732 20330 343 636 963 10590 2-ketoisocaproic acid Ketoleucine 3209 3549 2003 2469 3171 2916 19135 3601 2629 3827 3209 4559 2413 2377 3034 3013 2615 2156 2054 1682 2185 2290 2838 1223 2200 1909 1485 1418 1685 3197 5986 1163 2006 2042 3577 2701 1731 2312 2041 3819 1518 2383 2594 2364 2941 3239 1395 1968 2169 3372 8472 2257 2032 1424 2226 1066 1443 1821 2-methylglyceric acid NIST 2,3-Dihydroxyisobutyric acid 2980 3055 3038 2648 2799 2801 25 598 1068 3484 3070 1245 8405 1569 6996 2578 14151 14196 444 1117 790 625 874 703 1510 1914 611 1341 457 353 885 796 1127 816 702 884 2233 1137 5899 586 21718 19457 611 1376 692 1088 1426 692 911 2202 1079 527 524 755 2291 1336 404 922 2-monoolein MG 0:0/18:1(9Z)/0:0 26356 27836 27695 24856 27892 24190 429 2498 9048 24322 23527 9323 6942 7731 14695 5317 11792 9875 12463 8196 6117 5757 6285 9352 5884 11740 6570 2147 884 5945 5718 1736 7082 1669 286 14145 7497 12491 6860 10240 25071 16867 5960 3535 5049 11641 9218 9054 1166 5629 5620 2111 558 293 1390 3569 1458 6314 2-monopalmitin MG 0:0/16:0/0:0 9759 11787 11040 10850 11113 12729 13415 10264 9404 11210 2335 2825 2997 9074 8499 4685 2770 8755 8457 6669 6014 6729 6327 6391 7862 3719 5162 5305 708 10909 1281 799 3487 2404 1013 4154 11117 8350 7320 13605 7443 9382 3007 5643 8246 6609 6351 6366 6149 4277 4817 2311 4215 1269 10933 5130 1963 3969 3-(3-hydroxyphenyl)propionic acid 3-(3-Hydroxyphenyl)propanoic acid 43867 46531 44828 41481 43969 44468 226 46487 41669 45633 38877 212470 206953 69214 18783 75477 101376 59218 78446 1348 634 951 1280 807 770 213 88 809 84899 93327 44403 76717 666 167768 77346 240661 22793 35677 55442 171259 865 1218 86750 1247 1431 345 769 527 825 407 188 91296 134885 21856 140 27581 39790 775 3_4-dihydroxybenzoic acid Protocatechuic acid 6659 7327 7135 6372 6866 6982 34 7311 6640 7535 6578 12984 2506 8537 1918 3015 4290 5490 3991 3328 1872 2725 2192 2036 1749 1533 2978 18782 7881 12420 17774 7877 2783 26592 14370 7279 4610 2054 3788 2322 4336 3060 13140 4578 1694 1978 2591 2683 2643 2180 2387 26569 6790 4762 518 14140 4707 8674 3_4-dihydroxycinnamic acid Caffeic acid 5386 5498 5189 4906 4922 5135 887 5076 5019 5589 4583 4244 1540 1269 10007 9819 4467 3523 7565 2547 1907 1734 1178 2538 5558 16989 4071 6545 1387 1548 281 1606 1329 1761 731 1990 25507 5824 6634 5441 15477 11380 2795 5276 2325 3584 18549 5494 2107 1481 1842 2308 1108 161 760 4120 422 414 3_4-dihydroxyhydrocinnamic acid NIST 3,4-Dihydroxyhydrocinnamic acid 40765 41581 40197 37935 39780 39412 8754 42949 37626 16173 38166 11158 23174 22573 16708 18043 36625 79529 14600 7727 3079 3963 6373 6843 11902 14086 3709 40617 22765 1849 32658 27090 26672 37959 29073 23414 10557 14987 36089 24043 21277 18624 9793 15231 7738 7659 16818 4398 6855 6086 11600 6886 29028 61532 1485 2448 35614 26438 3_4-dihydroxyphenylacetic acid 3,4-Dihydroxybenzeneacetic acid 1028 1004 1122 991 1109 985 63 70 1068 574 993 955 1201 674 396 503 317 755 446 1130 415 748 993 356 1062 734 263 1436 98 271 184 209 66 501 100 1577 238 610 431 942 221 230 1045 636 1522 552 520 233 727 126 862 643 97 336 199 238 144 63 3-(4-hydroxyphenyl)propionic acid Desaminotyrosine 28543 30789 29617 28277 28632 6598 411 30481 28218 28866 27753 80403 90967 41726 28474 53579 79347 41785 77749 5285 651 4987 3523 3239 16751 5873 350 35098 47535 15847 4747 50373 16487 68675 22590 108063 19263 63857 85256 141022 4122 20001 48345 16156 3636 8038 8469 415 4213 9211 4855 79425 32683 14394 13332 12923 48167 13327 3_6-anhydro-D-galactose 3,6-Anhydro-galactose 3715 3657 3754 3594 3573 3963 1533 4648 3732 5021 3808 1562 2696 2642 7545 2970 3137 2523 7068 11285 2065 3998 2544 4709 3069 6165 3393 2456 3734 2970 1253 1215 4681 2211 1315 780 3383 6785 7046 4011 18401 8320 2513 4535 5730 3667 4021 3069 6887 2971 1712 2048 2550 973 1987 6495 12216 3374 3-aminoisobutyric acid 3-Aminoisobutanoic acid 2409 2131 1839 2056 1884 2159 404 1611 2164 1895 2564 2882 1311 4072 2223 6064 2076 3424 895 139 5018 8168 10934 3414 732 2721 84 284 5651 6735 4218 757 10373 1382 5679 1459 3092 560 832 1314 488 631 5116 6406 9728 6462 2683 2297 7748 9842 3648 916 1792 4641 387 4193 2628 8234 3-hydroxy-3-methylglutaric acid 3-Hydroxymethylglutaric acid 241 494 214 328 318 309 386 335 383 395 457 484 374 176 66 292 315 186 79 46 43 39 86 33 52 36 29 1166 232 490 823 1550 1266 843 347 165 368 206 102 158 255 199 134 33 69 65 62 67 35 16 74 493 1197 273 8358 67 257 1313 3-hydroxybutyric acid 3-Hydroxybutyric acid 5732 7109 4893 6267 7864 7697 188994 9128 8461 8814 7052 9836 23336 5492 2783 2838 23808 20105 8919 10229 4403 12157 11004 7131 20974 12790 2806 10244 25381 5841 5447 2346 6807 12265 3158 60165 1705 2670 21792 19367 3795 4466 742 12602 9907 20608 6102 10013 11132 17601 14523 8075 8921 1440 4890 22821 11624 6659 3-hydroxypalmitic acid 3R-Hydroxypalmitic acid 3819 3165 2301 2105 2524 2199 69 1796 2223 897 1763 3476 5907 3340 598 2525 1415 3592 1391 838 687 379 463 516 681 568 673 669 962 1370 688 455 639 3976 734 3226 373 1236 1416 2842 288 1069 3227 809 782 751 702 1163 1048 377 371 4752 3198 1237 1037 592 793 953 3-hydroxyphenylacetic acid 3-Hydroxyphenylacetic acid 1465 1661 1537 1277 669 1411 226 1491 1561 1685 1364 7758 8443 606 582 1412 12188 4116 2583 39 47 36 94 67 63 89 71 77 3578 1704 789 217 319 159 3099 8403 1018 4265 1454 5299 55 77 11401 64 143 26 32 50 43 102 239 124 275 758 150 189 726 359 3-hydroxypropionic acid Hydroxypropionic acid 5837 6144 5644 4901 6564 6607 5783 7566 7617 7986 6586 5050 1943 1831 5898 13953 6797 3092 4201 5702 5616 4574 7183 4207 6764 2984 5022 11159 2408 3297 1234 2338 2309 9001 2728 2071 8746 3848 8032 11727 12882 2395 1830 7476 9594 13013 1159 1222 7066 9305 3368 2513 4404 569 638 2025 2864 2224 3-phenyllactic acid Phenyllactic acid 12431 11995 11929 12288 12752 12376 122 13779 12998 13698 4542 9890 3844 781 4114 31484 5225 5853 6380 9014 10654 7606 7312 7089 9204 10754 11018 19249 4351 5198 1217 4985 11444 19572 7875 7848 32942 2885 6845 7650 4746 1772 438 20194 10098 16937 21692 13421 12205 7617 7675 16813 9052 1535 331 4010 10287 9165 4-aminobutyric acid 4-Aminopentanoic acid 37052 38439 36927 36611 34382 32340 542 36953 35936 37310 33556 8623 1906 1947 12898 2487 2056 1665 1818 168425 72970 190000 158012 76780 137307 83172 88046 80971 4134 59152 3966 39344 7511 89927 14144 11156 2035 1645 1189 3110 7061 11658 1923 207976 158591 313951 86549 77630 155025 393600 56870 60314 60568 7965 437 20753 49542 6466 4-hydroxybenzoate 4-Hydroxybenzoic acid 13339 14587 13833 11175 12659 13355 285 14574 13765 15156 12840 27743 5015 15135 5604 6975 3972 6100 9240 1411 665 868 1182 1062 1135 1007 798 20316 14302 17254 8232 16292 14378 21942 23719 12022 11024 12478 13830 10605 4231 9225 17030 1940 1148 1629 949 619 1938 689 1254 29967 49060 7764 420 16643 17134 13048 4-hydroxybutyric acid 4-Hydroxybutyric acid 2300 2605 2264 2046 2161 2218 1022 1609 2440 2596 2236 2488 2995 1912 1230 2408 3850 2989 1497 1753 816 1009 1666 1721 2519 1984 3965 1238 4304 1125 1382 650 1501 1407 1272 4301 1346 2341 5054 3286 2678 13407 6421 3260 2262 6023 1015 1906 2645 1176 2000 1523 1347 923 315 8335 1150 884 4-hydroxyhippuric acid NIST 4-Hydroxyhippuric acid 373 323 308 264 323 285 150 311 370 270 299 259 211 426 141 115 181 509 61 137 159 95 158 86 196 103 155 90 73 145 325 348 210 183 73 350 123 106 162 252 253 270 179 154 181 78 66 138 159 95 143 134 468 208 318 132 180 216 4-hydroxyphenylacetic acid 4-Hydroxyphenylacetic acid 51850 54831 54234 49457 51334 52123 191 51993 52039 56164 48241 10957 34200 33673 22576 17580 18173 29247 27211 777 574 591 3987 609 6935 2915 473 80327 17506 62809 10270 47620 49930 133645 21035 23131 12980 24065 28474 25804 13945 24431 73736 5072 7157 139343 550 378 1463 611 10913 128116 75856 7198 837 70795 10981 47322 4-methyl-5-thiazoleethanol 5-(2-Hydroxyethyl)-4-methylthiazole 2439 7928 2727 9012 7177 7482 2586 8964 3653 913 10053 7004 6158 11131 4054 5818 6952 6465 3255 8187 2023 7641 9192 4673 4018 4130 7535 6779 8505 5291 6061 7434 4529 8124 3208 4847 7681 5436 4584 4707 3753 3685 9201 6917 7777 3059 5097 3783 6668 5593 7325 5251 4148 1230 8147 5072 931 4838 5_6-dihydrouracil major 486 441 534 529 335 311 204 272 348 851 426 635 2138 95 173 161 448 1952 224 495 197 198 445 189 191 404 177 479 281 111 45 501 644 1612 139 864 618 124 591 803 557 178 355 290 513 166 155 165 421 106 137 825 115 60 143 270 234 857 5-aminovaleric acid 5-Aminopentanoic acid 361342 379936 375935 364574 370634 381947 837 382874 383808 399504 346191 389669 272361 190366 222018 454532 103714 52189 349940 33329 249567 2248 94953 175697 84554 341857 128964 163761 57267 123413 156387 102661 86164 199841 316618 197622 189319 393610 165089 575549 24972 31526 255141 550342 112193 1351766 1943 1104 410623 166039 478864 163398 133353 327968 292 58499 274965 90725 6-deoxyglucose Quinovose 48057 49224 47367 44542 47051 45874 2207 51709 44153 46921 35890 31307 40238 71870 20666 34381 28852 153534 48627 17625 11092 11495 15455 11850 15786 11246 12410 47381 380096 207736 287879 279950 333306 246956 79113 131648 1077 33998 22942 47415 13544 27005 60282 13996 20604 22030 12800 10310 15843 6808 16819 114139 255803 55357 46799 448832 51553 334138 6-hydroxynicotinic acid 6-Hydroxynicotinic acid 1339 1395 1401 1318 1312 1354 163 1439 1383 1475 1278 3323 2776 482 257 1908 801 545 499 306 139 220 197 199 419 230 138 1025 2686 876 3708 749 929 1900 2704 2132 403 413 797 1222 253 271 1260 268 462 219 228 271 378 75 191 2003 1503 1152 25211 975 662 825 acetophenone NIST Acetophenone 1710 2043 1677 2091 3564 3436 1348 2870 2443 3405 2036 3008 4161 2629 1480 2172 2062 3361 4531 1521 1839 1340 1394 1508 3089 1816 1285 1152 2881 4949 2102 1383 1292 2307 35453 3071 2849 2326 1836 4005 4834 4434 2230 2716 1814 3229 1765 1307 1492 2170 1077 1791 1813 9584 3802 1342 7601 2334 adenine Adenine 13293 14567 12782 12116 13273 12941 116 13415 10476 14033 12238 18806 34243 63197 19330 8911 62812 32759 15896 6822 3950 3876 4115 4694 3442 3420 2776 1171 28496 5930 14329 11425 1019 7012 7578 33926 10567 36910 32949 47875 14929 16861 41714 8372 3575 18577 5993 2652 12274 2936 1243 7095 5780 7967 1650 24704 1135 1993 adenosine Adenosine 1450 1603 1325 1168 1324 1344 78 1451 1371 1260 1125 513 1060 637 597 418 760 941 541 555 6925 145 139 2524 156 103 2578 45 147 193 65 29 25 92 62 1355 518 3008 1331 1931 1701 940 745 3429 111 563 194 135 2542 222 62 48 264 148 127 87 97 21 adipic acid Adipic acid 1045 1197 1032 1030 870 1130 1097 1267 1138 1552 434 930 1940 1401 1128 1064 1200 1320 1051 285 510 271 364 267 455 453 334 798 973 1062 468 671 659 1169 1056 1791 1063 917 742 1509 769 1109 933 309 528 592 197 406 161 398 329 680 290 1101 986 730 562 704 alanine Alanine 810934 715334 717896 723247 726401 727599 331224 735859 657416 705522 890199 568643 537437 548323 472318 619734 476169 551825 469396 690254 463867 969438 986282 480595 846832 570569 844197 866247 1183797 1274314 1223421 814010 1431371 1309117 1602963 408075 388596 412016 336334 642866 271274 347689 670518 967450 764981 796365 454665 349922 951388 1137822 999697 1170283 728121 1374187 505839 621617 816960 1319446 alanine-alanine Ala-Ala 21248 19875 19883 24367 21580 22108 3144 22981 25661 18457 19910 16577 20713 33414 13539 15781 11466 3740 18747 51834 17921 43526 44302 26206 37270 29823 46052 6615 6722 7441 4177 8106 16433 8519 11334 16589 14980 14132 9680 11065 10552 24419 15846 48943 55905 27430 18066 13965 49742 49410 17150 11185 9464 2603 8441 17941 17325 17705 allantoic acid Allantoic acid 10704 10145 10076 6494 9483 7739 10340 8834 6369 8842 8218 263 366 99 246 4193 291 267 1247 1388 3401 6113 7636 5156 11208 2624 8497 437 781 323 3965 2257 4481 352 472 396 3100 278 171 548 1507 232 2024 10994 336 1131 5727 7054 7420 989 1386 538 375 1725 201 919 349 887 alpha-ketoglutarate 2-Oxoglutaric acid 976 874 1131 530 787 916 3476 1018 1100 819 869 894 294 345 406 359 218 280 169 37 107 62 93 90 118 93 78 50 83 252 1408 206 110 100 390 269 293 349 197 391 273 345 496 49 69 56 82 68 78 71 2550 102 730 788 697 72 333 137 aminomalonate Aminomalonic acid 3278 2966 3637 3238 5152 4883 20295 4319 4527 6810 4962 1416 1431 1220 5425 1522 2397 2185 4868 4379 3037 2502 1681 1504 3384 4339 2127 1342 4409 345 5297 2222 7197 1678 765 2579 2789 1789 1565 2275 2693 2906 1769 8230 2037 6226 1603 793 6139 9606 6237 2449 4121 11865 1024 4717 14468 6383 arachidic acid Arachidic acid 13108 13190 12179 11936 12656 12640 5808 13889 10866 13613 12959 20778 16680 12078 9413 15100 14710 18850 8723 13905 6703 13440 9753 14326 9864 13119 17517 11973 6106 15257 7974 8136 9873 21553 6840 22828 18219 8209 15484 17143 8478 14752 7849 12998 18645 14224 13822 15191 16311 7967 6735 16329 16359 6908 2504 14650 11268 7479 arachidonic acid Arachidonic acid 15672 15378 15170 13582 14499 15044 3181 16026 15440 16248 14692 20676 9278 8702 8387 10914 2845 4668 3591 14249 10485 11974 8206 8752 11042 7396 8071 4162 2498 3791 5374 1284 1424 2132 3576 7964 5022 6801 8815 4496 5475 11382 6760 11297 13287 15043 7694 2472 21514 11299 6689 3800 2960 1237 191 2327 7852 960 asparagine Asparagine 1527 2185 1676 2767 2005 1957 1197 1726 1902 2434 2303 1344 1092 4227 1948 923 1401 1320 1278 1646 843 2198 2800 2492 871 2494 2497 3000 2070 1526 2095 51768 1859 485 798 1953 1659 1727 1398 1692 1737 1709 2137 656 679 2210 1291 1750 1867 1798 9010 2793 1874 1035 5752 2308 824 1861 asparagine dehydrated Asparagine 849 1402 1042 2069 1183 1174 404 946 1028 1720 1590 608 553 1867 1161 436 798 565 571 1514 653 1961 2680 2316 611 2425 2178 356 218 494 825 50894 1385 147 699 367 1066 850 856 775 1358 1253 557 306 536 1935 877 1552 1618 1145 7227 2387 1236 407 1161 224 615 1371 behenic acid Behenic acid 8445 7531 7190 6714 7712 7212 1956 7804 7292 6708 6710 15001 13351 7173 4560 9071 9005 10041 4873 5085 11423 4209 6654 9773 5720 6073 10503 8370 3659 9286 5095 3528 4164 14628 3808 18943 9751 4966 7034 7051 5017 12323 6019 7501 14968 9177 6843 6661 10195 8107 4837 11105 9329 3961 7245 8990 5512 5506 benzoic acid Benzoic acid 4789 4571 4331 3926 5055 4999 17421 5666 5237 6815 4680 5367 6609 4845 5325 3523 7001 3951 4403 2118 3672 3127 2998 2346 3986 4477 3660 2276 2351 6683 4988 2632 3159 3217 5961 8128 2847 4299 3724 7618 4024 4767 3541 3768 2678 6045 2711 3647 2699 270 3013 3475 16773 1931 5664 3011 2650 3394 beta-alanine beta-Alanine 6821 8712 8945 7565 4967 5206 1251 6378 5084 5183 7710 13846 17921 1308 1110 4292 1474 376 886 555 417 983 1942 545 1464 662 517 2288 12428 1608 4882 2768 1812 14007 15471 4989 671 2042 983 3491 624 347 738 565 1221 10044 1315 513 638 1737 2368 4918 12310 10638 11756 645 7401 1941 beta-gentiobiose beta-Gentiobiose 13252 11272 11184 11195 11598 12245 27877 11703 10729 11826 9563 7182 5915 5240 6829 7338 18129 10252 22532 10044 24964 47634 53532 50655 16388 9488 50579 3764 5681 3104 3367 8272 12711 1187 239 10884 24250 29612 53953 16251 12341 4506 2581 38650 69791 56598 27792 32420 13905 13243 45704 3764 5908 981 3655 19710 12439 12039 beta-glutamic acid Isoglutamic acid 3248 3824 3091 4943 3988 3965 122 4168 4649 5037 4443 295 8 1480 28 129 82 202 45 215 62 105 93 123 1331 81 101 92 74 171 125 59 275 138 484 90 1817 69 56 32 75 1941 64 183 67 400 54 359 104 382 3399 206 314 7668 2768 31 207 286 beta-mannosylglycerate 4743 4354 4236 3868 4245 4071 5335 3920 4045 3477 3446 1486 2421 1257 1751 1610 856 1322 1362 19762 5281 7654 2913 10378 27060 26596 18314 856 2447 962 8681 767 760 1226 451 1326 1227 1094 2762 1232 1470 12718 1010 13524 2108 15968 14354 55379 9378 7852 7509 1096 736 10684 12783 1716 1372 2355 beta-sitosterol Sitosterol 1979 4588 4285 261350 265400 259500 395 2856 252507 282773 252026 351210 8766 273153 196940 154444 255184 323989 213422 1294 196920 4860 204466 160890 195573 203266 184891 193495 2821 331747 218924 116977 129478 6297 155195 3891 301289 6434 204062 12918 183316 285501 228323 159135 283071 101662 3572 169115 781 111692 965 299249 323692 5440 817401 199456 94027 110985 biphenyl Biphenyl 691 638 498 325 622 472 423 438 432 427 421 248 483 296 191 232 285 130 250 434 214 264 178 234 353 532 235 119 89 267 335 151 260 766 2646 332 232 237 329 224 392 320 265 273 191 144 359 232 240 152 161 937 103 1318 104 69 5718 128 butane-2_3-diol NIST 2,3-Butanediol 10144 14298 9287 8991 17126 16524 4222 16257 15580 17238 10806 2436 2747 3783 16881 3683 862396 4361 14701 4568 6801 1836 10819 2958 6154 4987 2107 204170 1218 3991 1048 1111 2344 30552 955 10508 3675 5576 7679 6563 3864 3593 2647 4330 2646 3904 1877 2189 4914 1825 2524 1446 1033 36096 2669 3723 1279 2823 butyrolactam NIST 2-Pyrrolidinone 6040 5975 4576 5150 5838 5962 2702 6387 6428 8649 6274 1950 1319 845 3202 1085 1709 860 868 20920 12550 23610 18228 8984 18117 25084 15380 9868 1295 9394 7171 5610 1266 10123 3274 3501 1312 1063 1254 2297 3282 2954 608 32458 16259 56818 10675 9361 18921 59930 6931 6705 7891 1845 1159 3769 8757 1114 capric acid Capric acid 432 473 407 452 551 361 1724 721 295 726 426 678 195 612 621 319 783 426 303 338 337 401 479 292 500 662 406 299 242 932 304 202 165 448 234 1121 335 343 420 473 254 332 445 618 507 806 353 566 355 410 413 304 483 180 1060 222 212 330 caprylic acid Caprylic acid 912 709 700 677 894 638 4394 1058 731 864 1080 1076 1583 843 1229 559 1619 596 948 592 1277 983 1513 877 1479 1885 696 552 495 1218 383 698 501 688 271 2224 713 863 1389 1544 880 988 554 1017 715 1345 777 925 766 1167 828 1225 839 219 1121 660 289 339 cellobiose Cellobiose 9778 12087 12434 9397 12706 14287 326 9866 12429 4555 10905 29704 14235 80383 50855 26595 120530 64211 58955 6974 18464 114159 23397 261178 69631 26957 29396 2624 2402 1753 1275 7930 26017 7777 249 5399 90703 71090 110944 111969 108197 93648 27545 6358 14269 12413 6718 13521 2284 13051 7950 8747 1384 753 13927 5248 3319 24528 cerotinic acid Cerotic acid 289 391 308 348 315 338 360 287 284 305 58 1004 747 637 295 589 102 778 447 555 1063 557 299 659 431 566 689 504 209 939 174 253 222 918 247 1554 1169 205 656 955 456 734 512 523 765 437 635 350 128 239 266 686 762 149 931 643 182 341 chenodeoxycholic acid Chenodeoxycholic acid 3812 3149 3148 2499 1995 1976 1003 3632 2886 3691 3264 4924 7180 1583 2361 2731 1456 1443 3689 1689 866 2812 1794 503 2388 2551 292 408 1189 4990 4460 679 1970 7519 2358 7447 3622 2234 1765 5312 3656 253 2552 1034 3098 3231 1460 933 2625 730 1923 4912 187 3708 374 1095 2467 1600 cholesterol Cholesterol 228494 194913 197100 205442 205219 209180 319985 214608 195010 218384 198316 218931 305706 149033 95836 123527 143644 188749 113128 143202 112788 201760 116004 108867 198590 140490 121034 103093 134067 171968 134984 69832 82709 275099 94330 250063 184680 104594 134245 264831 107479 127830 137656 120683 250242 222519 109294 78893 185716 105959 103386 218072 254348 90276 436249 139500 216300 62100 cholic acid Cholic acid 117349 90545 95287 98018 99083 98252 1708 744 100343 109435 92044 120319 1898 200811 80101 39437 98612 168924 133647 171 10930 65365 76704 9010 113 11676 28076 9426 9595 77925 11758 25872 3631 240 7306 220771 60516 423 58449 183836 1548 1948 144220 29424 89000 504 25673 33121 585 29108 286 16893 4302 3191 95296 37757 8907 3910 cis-gondoic acid cis-Gondoic acid 1780 1576 1612 1410 1644 1589 78 1689 1611 1884 1391 1684 1204 571 524 768 370 1746 499 1976 1506 1048 816 975 1607 955 1694 953 259 1084 654 459 909 1942 354 1179 776 431 1164 1282 646 1045 498 1523 2243 1345 1176 1072 3080 926 250 1559 1072 458 251 860 659 737 cis-sinapinic acid cis-Sinapic acid 684 820 892 1315 664 857 110 1455 869 848 1308 1216 176 151 1520 591 1121 276 748 119 257 183 443 100 174 242 433 263 294 356 71 80 117 248 17 324 2683 1788 1326 1783 93 1726 415 44 412 327 379 232 145 164 144 274 137 880 183 341 24 26 citric acid Citric acid 86 134 87 105 151 148 78597 164 139 150 113 176 171 229 129 30 248 67 15 82 115 156 106 166 144 114 110 344 85 201 101 517 195 147 146 335 90 101 135 101 127 273 81 220 301 163 153 156 83 535 263 134 524 498 25910 170 90 297 citrulline Citrulline 8519 9104 8694 9954 11905 12529 21038 12378 10542 17434 8988 5917 7495 4870 7313 4092 5656 6077 4208 7615 3996 3938 5003 3233 6215 5916 3239 1617 7996 1578 19547 11221 9024 992 11655 5058 5355 5520 3496 6553 3269 4117 8074 6074 4072 10376 3370 1079 5057 9186 4702 2243 9226 42681 1914 7285 3810 9996 conduritol-beta-epoxide Conduritol epoxide 1944 1887 1898 1726 700 1968 185 2158 902 1888 1862 1074 366 548 2399 766 746 704 984 5071 1077 3492 3822 1510 2677 4776 487 243 146 230 287 221 295 120 64 514 1199 868 1449 958 2273 1234 409 2938 4009 10007 1540 1132 3422 741 3239 147 107 94 292 360 217 215 creatinine Creatinine 16023 13240 12340 8708 18766 17129 132915 13506 22249 4023 12856 734 1340 6329 33575 2373 19937 1703 20970 21928 15025 9785 17769 6783 20001 22615 12532 2053 518 2521 4742 4465 691 688 724 40945 1917 7367 13367 22049 31437 10264 2116 79293 3864 22149 10762 6995 7165 25498 26608 487 649 1261 231 1041 462 1456 cysteine Cysteine 5675 5175 6821 6887 4335 4437 1846 4719 4858 3549 5638 3827 3024 4982 4076 2157 3719 3975 2084 18645 6340 9340 11905 6851 7864 19421 7019 887 268 186 369 692 617 688 706 1225 5806 2763 5727 3318 7320 5629 1344 10563 6071 7033 8680 4412 11580 9370 15382 655 328 1230 1261 436 499 624 cystine Cystine 344 739 1353 887 622 925 2037 678 785 695 548 194 467 296 2102 172 705 432 1601 959 1793 874 1084 845 979 1620 3202 591 921 1452 251 806 608 478 359 413 625 1245 1271 239 2353 1701 163 2013 227 1375 2516 1945 778 694 2349 867 693 214 592 326 4199 594 cytosin Cytosine 610 1431 1462 1411 780 1070 191 1291 1253 1262 1319 3197 6131 3892 2889 7579 4147 5443 984 232 253 189 246 247 156 225 164 258 5137 3026 1585 504 171 128 772 5968 2004 314 1618 2209 859 1073 1144 236 372 265 228 216 235 354 148 474 1250 502 613 2090 420 305 daidzein Daidzein 400 656 650 621 500 571 172 693 408 713 613 745 678 252 308 392 277 332 201 908 304 430 553 352 892 676 264 506 209 512 334 163 98 440 258 612 423 304 297 312 363 360 306 685 1190 645 528 173 560 322 324 528 171 333 912 188 363 182 deoxycholic acid Deoxycholic acid 1360 1332 67527 73449 70005 71382 364 72932 70063 452 69689 376 120 7094 77 28703 1162 5427 8262 45 2504 5010 170 92 102 503 53 18491 150 2996 111319 20738 261 4597 89241 6372 344 1045 2641 43646 109 163 26847 2934 3531 287 3063 139 56 27 416 51754 24701 693 687 4735 309022 8762 D-erythro-sphingosine Sphingosine 10799 20707 10653 25781 24729 24073 107 14364 23902 20447 11125 22579 39450 4308 5589 6043 8833 4159 8638 12546 5199 11489 10927 9790 22798 1003 10223 6781 5850 869 3465 4986 2090 2071 1731 10387 14346 8567 7220 4338 2795 8393 8472 13112 620 1546 7933 5373 20251 1042 980 21981 33990 2136 29730 7162 49033 438 diglycerol Diglycerol 2388 3043 2693 3736 3143 3273 2946 3728 3363 3753 3230 2911 4479 3704 4272 1927 3745 4524 2913 3721 3914 3196 3975 3792 4247 4321 3813 10450 3481 1459 2459 10645 3757 2482 2233 1892 6063 3357 5287 3541 7371 7392 1974 1917 3016 4684 3285 2233 4503 3730 5577 1790 7223 2259 13952 3235 3740 4283 dihydrocholesterol Dihydrocholesterol 3794 3173 2979 3471 3170 3278 407 3412 3136 3610 3305 2760 8616 2249 1510 1504 1954 2138 630 4425 1523 2720 3355 1616 1788 1538 1264 1352 1491 2284 2425 1967 742 3408 1957 3810 2674 1708 1600 221 962 1804 1328 1607 3052 6377 1360 1249 5889 912 1189 2376 2739 2225 2066 1057 1734 526 docosahexaenoic acid Docosahexaenoic acid 2293 1722 2172 2313 1935 2230 1100 2341 2148 1770 2092 480 2378 1645 254 1859 1465 1974 910 370 1499 1896 192 278 1855 1493 395 1034 434 1225 887 80 581 316 757 2140 1003 233 1723 1824 191 286 1307 1540 2255 385 1201 895 499 394 91 502 195 481 4672 490 946 72 erythritol Erythritol 19688 21641 21687 19795 20548 20269 2570 21997 20621 22253 19663 7337 15300 25934 16266 13752 23173 27806 13317 13327 8303 9619 14327 9366 12855 7056 10302 5302 2561 3093 925 6803 8094 7867 730 8712 14236 17636 21387 13680 15940 19031 9086 14567 31244 19710 4069 4587 20295 4602 11476 7689 6677 11695 22336 6658 1235 7713 erythrose Erythrose 257 318 354 335 315 339 107 356 298 460 333 214 187 58 344 157 606 307 244 739 748 563 653 456 658 473 603 55 92 71 36 49 130 85 48 387 184 250 478 337 613 810 51 606 578 791 548 509 537 212 272 84 130 44 125 102 169 111 ethanolamine Ethanolamine 34932 36306 35985 30993 30462 34492 2015 39489 33761 35118 35736 31708 42263 58147 28923 49373 35969 31371 27315 10250 10030 10409 9196 12032 16423 10855 17397 31686 34280 48399 15758 49302 36577 60896 47455 38114 23509 31612 26951 39094 12645 34586 15634 20125 11952 11738 20034 26487 18479 39968 26883 81283 46360 49157 73892 49938 60236 40303 ferulic acid trans-Ferulic acid 5252 5299 5076 4135 5107 5161 411 4620 4828 5785 4754 7646 2151 6207 7190 6146 4796 3012 6520 2739 2687 906 1599 2016 599 1480 4056 34149 20066 14477 15733 15752 8475 7910 2201 4786 12140 7788 6541 6484 7364 16258 13905 349 3931 1332 581 2749 3726 215 767 11783 9645 1563 1583 23913 3049 8193 fructose Fructose 14150 14597 14292 13089 13295 13822 4943 13404 13930 15304 13171 7211 10695 8250 82568 6470 18260 13438 20956 11520 1482 8231 5745 5896 21530 8373 5233 50611 28724 40231 16207 30500 29981 39964 9141 18533 12935 46083 43475 20889 43889 35050 18148 5201 18954 16817 7795 8362 8083 7963 33279 31518 18286 3881 1527 34428 20784 33712 fucose Fucose 159601 165359 159035 150133 155948 159797 10901 168369 155512 166799 140681 174541 38078 177695 423759 203933 113957 214079 339025 645797 277697 517493 675246 414256 388949 130332 66225 390239 13754 102646 265244 39157 339844 28933 22008 154060 279835 490312 278540 168036 311655 216610 330499 670008 797361 244978 372133 247154 442410 214475 156604 14051 267024 13437 31458 21444 4802 352169 fumaric acid Fumaric acid 2387 2393 2259 2247 1762 1990 1968 2240 2036 5612 1817 1860 2573 1687 3529 1963 3509 1864 743 1525 1692 5537 2078 1637 1227 2262 1277 598 660 1021 2021 847 603 501 531 1872 2226 2554 2288 1137 7853 4855 1551 985 1471 1878 983 7328 1464 2782 6191 536 1383 1315 8526 852 306 491 galactinol Galactinol 39319 41384 40535 44848 40915 41641 6472 40674 36801 38062 35062 6178 6024 2904 6237 3010 9905 3444 5790 88716 88127 147315 171819 183713 86954 180123 540269 1419 1120 847 627 1314 1751 533 303 3319 5537 5397 16399 6289 5250 4795 2132 169224 175088 102285 131592 118677 101829 43548 152139 3045 790 4321 181193 1503 387 2423 galactonic acid Galactonic acid 1226 1253 1091 1042 1052 1013 382 1087 947 1044 821 637 1644 699 528 627 748 1273 712 926 2440 660 2359 5122 8829 9185 1836 1466 1440 375 550 1330 3305 1783 1440 1089 764 437 494 860 266 590 854 2887 18552 951 1073 9692 3326 434 1002 2710 1878 823 351 659 1051 3667 galactose Galactose 94587 96209 92682 84662 90191 91431 2812979 90956 79453 76224 83812 76024 58799 172331 115704 98983 119569 205542 200429 557005 77977 466552 240852 417031 492495 61482 201573 185528 153676 84282 70508 130925 28946 94748 27179 140819 136597 232322 79121 135744 107679 81531 310444 153742 117076 132252 1334534 97578 155335 66692 167502 110909 156160 5797 119871 627918 318052 39087 galacturonic acid Galacturonic acid 9916 9827 8495 9106 8352 2605 1285 9173 8329 8436 7734 14566 12937 13622 9209 38372 14256 20705 15070 10903 11213 16651 945 16321 11421 11153 2037 29129 44561 4656 90873 46785 89928 17261 6151 20587 45722 12454 15956 12348 8413 15381 41436 17469 14510 14913 26355 10960 11532 814 16475 12130 55205 7806 1500 80200 4727 87835 glucoheptulose Glucoheptulose 7788 7816 1713 1424 7557 7860 486 8193 1607 1849 1491 691 1062 3330 956 1852 5819 2962 3139 1922 1725 2622 2376 2837 2749 1448 2331 806 928 505 1882 604 1000 550 435 2383 1998 2055 7709 3393 1241 997 1787 24073 1823 7571 1424 2537 2996 26014 3638 285 1754 362 3896 1984 3727 1463 gluconic acid Gluconic acid 1243 1384 974 255 1078 1122 307 730 664 1238 971 295 96 70 161 77 108 90 120 5154 3022 2699 2738 6242 10890 10863 1920 4771 549 501 561 5604 3917 1317 1506 156 236 82 128 82 257 264 54 3166 22698 1621 1211 14955 3741 487 604 3023 2148 330 391 660 1229 4305 glucose Glucose 284011 288050 290470 258501 271265 288652 824460 299533 300091 309256 278941 106516 226150 501235 909618 258802 590176 521479 1351198 611966 624041 931070 230978 1156922 1028827 1038843 949053 250039 359170 207810 138426 339503 428603 105846 28170 335974 379239 1055181 1288813 525812 1497093 1072544 233474 530397 246586 519634 1089684 1037319 585708 271734 440587 116494 221710 49105 23470 625963 341553 428427 glucose-1-phosphate Glucose 1-phosphate 2114 2287 2161 2310 2039 1488 2667 821 1987 2021 1485 2114 534 1244 1202 1260 1599 674 1485 1854 2288 2725 2883 3064 2258 3405 2260 6374 2648 1225 1382 6077 483 820 1199 1361 2549 1927 1540 3806 2618 2034 1152 2675 2159 2872 3160 3114 2436 1573 2149 1865 4097 977 30612 1589 684 1047 glutamic acid Glutamic acid 116287 127442 128636 140491 140581 137109 31071 141215 150821 157222 131989 68556 57438 74502 103534 62365 51841 97834 59608 6033 1840 2505 2873 2315 17645 2772 2260 34287 102951 13100 287512 149482 239110 43041 198494 65656 89891 43917 38551 50732 56776 93444 104613 6251 1579 6586 2354 527 11174 30377 163539 34815 198917 396336 124382 130359 151734 280191 glutamine Glutamine 2795 3172 2754 4912 3501 2933 85317 2551 3870 4215 2769 1720 4922 3464 2238 2069 976 1961 1739 995 1581 665 813 693 824 4070 752 533 3170 412 10919 495 311 558 2677 182 1317 1822 2281 832 1738 3709 3282 1195 937 1289 516 577 916 825 930 517 1989 2254 5720 1742 1477 314 glutaric acid Glutaric acid 365 302 405 262 390 428 414 381 425 469 375 720 617 312 136 397 396 453 241 38 64 62 44 72 60 58 28 275 455 423 334 342 224 1330 832 664 126 351 320 315 138 190 143 141 59 69 25 68 60 60 322 373 1099 503 132 217 1038 215 glyceric acid Glyceric acid 17966 17673 16584 15021 16397 16701 3789 19685 17152 19304 17072 4005 3849 16681 9936 9832 12686 8629 8073 7349 5270 7927 6722 6370 9690 3862 16574 25291 62461 13994 37991 52813 40489 13175 25096 9532 9385 18504 14705 11613 13329 16530 17129 10041 5539 3644 6247 14595 12875 2383 13628 17504 54022 16472 3884 57959 56939 39141 glycerol Glycerol 101531 106755 97129 88104 101684 102358 53036 112993 101260 105529 99745 50160 33773 28090 67780 91922 57296 33218 64601 46110 66203 48311 39034 50536 49250 54150 91177 212094 285827 365554 30891 170756 127936 342217 133668 53949 84263 99678 84164 74996 71679 100115 48152 64086 32560 62680 50728 65260 55691 37430 76670 387739 149458 82666 103023 223523 192482 118489 glycerol-3-galactoside Galactosylglycerol 20705 20093 27837 19534 28221 18693 890 21592 19507 22169 25761 3388 8507 5662 83483 20522 17957 10967 80180 42390 90655 38946 9118 56021 60353 92302 108267 22728 36512 64046 865 31896 24510 8510 8984 9295 23058 61703 53956 13261 89999 110686 2827 33063 15345 45214 120147 114132 47331 11173 70126 36417 24596 7991 8251 61255 58838 22132 glycerol-alpha-phosphate sn-Glycero-3-phosphate 807 1256 1342 1464 1279 1642 1796 2012 1486 1972 1775 750 1543 2571 3125 452 1529 3030 1443 1614 1924 819 1437 721 695 348 773 507 293 371 489 317 296 513 561 725 3195 1141 2947 2209 4122 5243 893 1299 555 1136 2239 1142 868 944 1208 202 341 714 6820 406 364 206 glycine Glycine 82965 79738 74683 68159 89631 74907 217580 79790 84768 77469 76802 39968 56196 33774 60163 32977 41806 69952 67070 87281 46006 62549 71355 28877 75425 49504 38760 49043 65844 50571 184094 93517 146198 74975 190263 67121 44746 33497 30976 53196 52163 52070 51181 104091 84787 69608 38648 24146 58752 102291 76833 74065 74963 244148 60561 69685 204735 157064 glycolic acid Glycolic acid 5409 5421 5041 5066 7632 7166 6529 7973 7512 9871 5626 3859 4377 3820 6027 1138 5359 3706 7007 4352 6231 3753 6651 3602 7949 2815 4059 5529 8140 3041 7547 5198 6184 4557 3945 11777 6172 5520 6265 6468 3970 4987 3902 8380 4042 7714 3107 2160 3932 5365 7896 3455 12431 1471 1996 7646 6754 6907 glycyl-proline Gly-Pro 5526 2221 4747 6085 10207 8152 160 5524 9767 9088 3627 14902 20913 8252 8381 2966 5341 8948 2732 6751 545 5685 8804 911 11664 2972 1132 7917 12400 6442 3138 12981 5277 5222 13900 2828 2155 6873 8017 5873 9855 4944 4266 2837 3067 2795 5907 3908 2795 6528 5358 10997 13387 5952 2690 21414 23471 5870 guanine Guanine 4951 5273 5507 5008 5435 4854 235 6851 6420 6926 6669 7159 11739 16386 12851 5878 11262 9748 15067 9709 6934 4272 5448 4071 2516 4496 11452 414 1181 1233 8215 3651 526 820 2136 22880 6747 6173 6110 7502 9714 7095 16543 16391 6537 8756 6442 4444 7879 6282 7017 941 1243 1395 928 517 890 600 guanosine Guanosine 910 831 860 777 453 849 473 950 814 980 566 92 283 203 913 433 399 471 837 1231 1332 750 475 774 451 253 2261 33 46 104 233 40 12 118 27 312 357 941 1270 428 3562 1488 359 1214 259 527 841 916 967 309 1978 37 38 69 134 29 127 23 heptadecanoic acid Margaric acid 15018 15304 14232 13737 13773 14273 17756 14897 14775 15828 14730 18932 17387 10036 9202 13528 11236 14214 8116 9407 14199 5931 7286 7830 8869 8181 11451 11360 7148 10775 10709 6240 6818 18780 8674 15584 10996 7490 12878 19991 9323 13906 13358 11841 10741 9978 9543 8889 9823 7173 3674 30795 16028 8064 18503 2218 7690 9876 hexadecylglycerol NIST MG O-16:0 3115 2945 2724 2537 769 2861 254 2955 2511 3040 2623 3143 2576 990 1647 1484 1447 1571 1345 4296 1841 3439 3403 2978 2906 2326 2767 1531 1736 1288 1969 1117 2380 3938 2423 2935 2097 1575 2629 2845 2264 3580 1259 3037 6401 3556 2705 3465 5698 1646 2902 3946 4599 2173 1594 2671 3141 1826 hexitol Sorbitol 2069 2513 2620 2398 2410 2441 5444 837 1204 2589 2322 806 411 1112 1927 732 9031 1067 14208 4321 3280 7747 4039 6721 5300 6092 8735 2619 514 2774 342 508 61 428 220 656 1649 11431 17573 5709 2638 2286 194 6486 4708 4839 2621 2365 5663 3744 6580 1526 496 1746 1594 10761 4612 4411 histidine Histidine 16535 21147 18203 23092 24900 26770 24207 25771 29954 14442 20216 2886 4530 5372 9898 1574 2726 4029 6436 10273 2795 12878 28510 5715 43226 13209 8665 9352 18156 965 23520 19862 15310 13782 20218 3157 3772 8086 5270 1418 3392 24092 7749 31911 11050 9254 4125 4067 32554 45036 18221 11655 23094 37078 1538 25070 23502 17317 homoserine Homoserine 2621 2577 2677 2745 2328 2269 1338 2224 2146 2118 1993 2443 1986 2392 2794 3479 2036 2832 2832 3707 1600 1605 1849 2098 1137 722 10762 1839 2248 2454 7154 3444 3993 3958 2228 3943 5142 2549 2400 3951 1903 2519 2716 2236 1642 1672 790 1967 3821 902 2413 2665 1617 6079 2046 1346 3677 2571 homovanillic acid Homovanillic acid 1083 75 87 965 76 100 103 1168 1169 1151 1300 104 125 112 57 91 1407 114 107 36 25 53 57 21 44 20 43 88 1653 219 69 2314 78 88 133 95 67 116 88 142 902 738 119 64 118 61 22 71 24 34 26 101 57 1127 109 969 26 51 hydrocinnamic acid Hydrocinnamic acid 14667 14171 13215 11988 12619 13784 5115 15148 13416 14921 13019 17329 1495 18531 18935 29233 1005 16212 620 3260 14629 2797 1963 2341 7975 4772 7172 2895 475 308 5569 3146 3181 6430 6511 28311 8979 929 11059 7042 623 18590 17163 4421 2901 5787 5037 7836 2051 4069 6031 6659 4104 569 6563 1504 83895 310 hydroxylamine Hydroxylamine 55417 86096 67121 65712 39888 48451 169869 66973 50174 21854 64047 151152 178962 81679 68449 86549 137776 78395 43506 14661 70827 53374 76184 73211 53812 58078 48873 57576 54804 320025 67343 56472 37315 145782 18465 83493 83987 75681 72882 135168 29387 53805 45029 35926 147520 88775 93634 65243 30083 51984 46481 117983 61564 13419 190721 41308 15325 30053 hypoxanthine Hypoxanthine 11813 29325 29959 25794 28923 28060 567 31403 29015 30399 26614 19740 15588 54943 17169 23266 29985 37666 32665 21904 15216 17950 16939 16460 14168 13100 25573 18090 38201 33982 151377 89771 23224 16923 59725 60443 21902 11868 17908 14941 22734 22926 38702 29934 13236 16669 20428 18537 20922 14915 19004 27213 16453 39575 4079 7762 38671 77437 indole-3-acetate Indoleacetic acid 14541 16117 15084 14752 13998 14488 480 16308 15222 16225 14511 15980 22544 11445 26685 7780 9514 8000 94057 810 761 541 1157 831 1795 1184 850 6967 21323 15209 9315 7171 22835 18926 15196 23042 4171 9492 8171 125618 3110 3932 12628 1364 738 11089 728 633 1383 448 3738 27026 31504 40844 168850 19864 17204 22240 indole-3-lactate Indolelactic acid 88708 84830 83973 76556 83077 80490 2091 79888 81394 12044 7174 115515 127305 78576 45177 34669 83116 89185 56544 6037 11123 6064 2893 5769 7438 8398 8540 19883 18091 13775 1288 13492 773 44962 33647 128029 67836 56542 7536 81099 13485 44176 80334 13075 6111 8155 22490 10349 5801 6087 4437 54443 9256 1516 2372 16540 5311 836 inosine Inosine 685 572 261 531 706 716 2968 580 781 563 355 104 136 68 586 290 93 276 431 1757 772 803 496 697 762 297 1747 24 77 152 186 69 332 47 55 162 84 225 540 135 2590 1308 272 665 313 795 1343 920 1122 515 3561 66 22 99 132 64 105 247 inositol-4-monophosphate Inositol 4-phosphate 186 218 195 214 170 156 100 202 189 275 149 401 846 477 109 239 364 278 169 56 96 62 39 75 78 46 79 124 317 208 1218 293 245 631 402 159 161 233 262 759 227 403 393 54 113 126 66 56 94 55 49 167 665 755 148 167 163 226 isoleucine Isoleucine 303802 305350 299760 273205 274368 255786 246682 294967 275162 281554 301838 197433 193484 240910 123176 265628 108846 181854 120659 225736 241132 216948 373779 115138 191049 99385 138717 209678 328602 366244 730590 431999 482962 354887 710116 148609 155691 133453 69708 156447 81901 112875 313603 285022 469941 156981 69587 77571 363582 201026 293393 383756 343275 885992 161207 322716 575700 411894 isomaltose Isomaltose 106291 95867 101678 99796 102385 102660 752 100908 89484 98435 88237 1213 1311 7588 471800 5639 33066 26818 349226 550781 452588 489931 30716 629755 615868 825473 722299 6277 10843 12008 1232 11921 17776 1694 916 7060 17551 123540 181263 16346 482852 191218 1628 165809 50163 236357 703886 748458 229367 55771 188081 3610 10975 2366 4484 54888 36124 17925 isopentadecanoic acid Isopentadecylic acid 46505 50945 51432 41358 47686 18653 9510 55458 51382 46127 49782 44325 47233 16489 16585 36221 14689 15000 8419 6904 66562 33660 1673 18217 34633 766411 30538 11361 61793 7307 16554 10057 34836 84652 55989 20422 6576 19282 8403 44308 16941 38161 40166 17766 1627 2068 16377 5046 9878 3338 5192 144725 85196 65848 707919 35116 65180 21866 isothreonic acid D-Threonic acid 1584 1640 1624 1475 1159 1366 1639 1636 1636 2011 1528 669 795 1579 1080 914 1456 1941 498 1863 1269 1186 1235 1102 2078 1771 996 1249 1592 520 1457 2386 2997 820 58 609 1821 1097 788 866 1996 2319 629 1759 2291 1010 554 871 2141 973 1380 647 2620 1084 753 1681 3488 3182 ketohexose Ketohexose 482 779 704 687 550 795 172 845 737 1137 660 234 665 407 382 415 521 663 556 1254 1552 1148 853 1078 909 397 2141 1795 3688 1348 1452 3316 3670 3669 772 890 383 568 459 800 343 328 403 984 1597 675 641 802 876 399 557 2803 2602 789 2145 3200 1792 3903 lactamide Lactamide 604 1004 625 761 1679 1703 2802 1880 1394 1525 911 403 155 116 447 1060 384 114 308 583 2955 413 439 880 541 674 3366 180 37 330 54 77 199 161 79 205 2760 210 216 507 635 149 112 1800 278 444 649 363 668 620 413 171 107 20 101 64 43 233 lactic acid Lactic acid 739558 752388 704277 675594 939543 881819 1140075 739417 675747 427353 696979 269377 31013 24216 316730 1034220 155873 40097 149284 400074 1091298 290434 269519 823329 385713 366302 931266 149087 16707 18127 11859 30823 120774 96424 23852 76439 1403821 106160 134083 234739 357170 39839 10433 203153 182737 129795 614509 286087 638477 331811 379494 66901 33343 6439 32003 35473 40492 111809 lactose Lactose 2829 2151 2443 911 2329 1986 185 2467 2019 2337 1913 365 1810 11813 174 3805 3701 9125 8873 9910 4027 8475 1274 18935 5635 11533 4523 505 514 327 347 1502 648 110 34 780 13300 1959 16654 16198 3487 14075 4311 2088 2146 1616 13302 16546 2428 1066 3717 1339 388 172 32223 2119 568 4321 lanosterol Lanosterol 1332 1133 1067 1074 1060 1097 125 1174 42 1279 1143 117 4297 1321 25 392 877 1259 1750 19 504 1442 825 651 744 3927 801 47 2217 1374 365 522 28 3708 1105 1944 990 66 601 1519 63 788 1752 707 1774 212 696 471 13 1095 1684 328 2255 17 76 794 843 506 leucine Leucine 433061 405103 439496 459753 277658 307447 226522 321018 300620 352890 512239 257794 227876 330041 160577 424595 157082 216764 139366 382127 311414 620676 773678 234771 320069 207491 319861 277300 315808 437204 574242 576145 546373 473515 768739 129545 249899 175318 122736 213106 93506 121288 391695 495699 683527 177702 217999 197434 652366 751153 548021 451025 304708 835333 216862 235556 634168 456669 levoglucosan Glucosan 1463 1369 1410 829 1390 1297 1569 1530 1971 1270 214 157 430 1164 564 183 354 761 4045 1202 1074 1414 5101 1057 978 1357 13139 1429 282 652 1168 1118 487 209 497 1414 1768 1159 1090 1891 954 495 1615 1646 1750 987 1013 1946 535 1315 716 968 93 501 1381 334 1013 lignoceric acid Lignoceric acid 2059 1012 1633 1634 1780 1519 627 1915 1614 1743 1658 5322 3801 2832 1896 2713 3503 4002 1544 3456 4429 3500 1921 3653 2998 2529 4299 2961 875 3824 1770 2313 1802 6377 1351 6574 5645 1403 1329 3608 1974 4561 1171 2057 4370 2320 2944 2312 2768 1326 1286 3881 4338 188 6006 3333 2337 2208 linoleic acid Linoleic acid 43128 38578 40660 34831 37740 36246 1693 41183 39791 40533 30528 53382 14800 21810 23990 26909 20182 20383 11276 33855 32798 17387 21028 24467 19935 26484 29192 15778 8540 43944 36148 7180 10771 57592 10057 16268 9768 23042 44377 14881 15668 44156 20963 36347 33698 28528 36357 22952 35011 18714 15257 24100 11797 9952 7387 11675 5335 5977 linolenic acid Octadecatrienoic acid 3280 4199 7489 1928 16443 3108 4203 4974 12486 37779 3693 47143 12257 19534 21721 9155 6861 17153 10252 3350 29735 16226 18709 21609 19232 23943 860 14240 6488 38567 9893 3491 8867 23485 4530 13570 4954 1030 18822 11100 15366 5693 18263 3859 7542 29347 31306 21087 3502 17101 15591 12989 9780 9319 4418 9855 5136 5362 lysine Lysine 111040 155091 124027 182800 137204 171147 76055 169659 170970 174415 125299 35659 61815 70870 90086 17666 39184 54725 77876 38373 25009 24506 16019 47329 51412 13029 79861 212986 200328 14949 69556 149658 180190 193892 198366 25601 51037 106054 70951 20615 30418 115052 90584 42232 3880 12121 38742 26466 44712 50284 35708 150960 215707 317561 7753 272913 258433 169666 lyxitol L-Arabitol 14860 17739 18294 17649 18639 16880 2351 16074 14512 16850 13616 4329 6983 24247 6897 5488 8917 1208 8607 22106 13655 16944 26042 1017 1465 16590 19169 14560 15997 8247 41731 15586 18314 11184 14633 14076 8546 13616 9854 10457 7445 7118 6013 16920 35627 37680 9874 10733 23999 9803 23924 8853 14610 49025 53258 20273 4238 17765 lyxose Lyxose 33358 165750 159308 147329 35544 32462 1702 157244 149997 28942 32574 77082 230757 119562 86619 46791 399816 79939 95482 469 2789 1967 2241 3771 2799 2743 3253 356046 218014 127356 40954 154684 79493 58457 27721 149915 92404 766812 105546 99266 163773 52254 139175 2512 3582 2990 2246 2380 2829 1190 2314 55643 108354 4306 66252 252953 20501 80761 maleimide Maleimide 2116 1883 1501 1764 1932 2202 10252 2932 2036 3073 1827 1135 1102 1881 2457 796 2123 1362 1093 4547 3203 1960 2099 1833 1251 4874 1696 304 375 353 455 382 257 187 1226 477 2406 1409 2657 2070 4190 4642 1174 1927 1049 2980 1370 2392 4882 2711 6578 471 664 524 1667 387 1078 291 malic acid Malic acid 460 404 313 322 377 428 2423 503 332 437 364 360 739 848 640 286 944 549 180 93 59 250 132 71 296 204 122 384 249 134 584 650 808 309 242 303 161 277 313 192 1369 1377 537 140 301 139 67 250 98 70 300 303 762 1424 2628 525 155 1032 malonic acid Malonic acid 171 205 114 132 161 119 53 142 51 181 103 207 416 279 54 164 178 300 43 54 88 91 24 94 70 58 46 110 56 111 405 152 128 191 165 370 145 102 100 176 37 186 147 32 153 124 32 67 52 59 63 123 113 259 1395 39 7 219 maltitol Maltitol 1030 1746 784 1493 835 1525 1934 1297 611 1603 1589 1763 1046 527 4157 1600 3678 1920 2842 17846 1822 26395 2312 22360 23772 4043 4018 875 995 806 226 1158 1265 324 182 1684 6594 7321 14697 1459 6211 2189 394 12513 7195 3997 3830 2344 1744 1468 185497 423 1202 168 760 2476 952 1175 maltose Maltose 77218 70118 68992 62325 74894 76864 3125 65956 62333 67298 63094 8600 85181 70696 286495 24227 215895 62228 262381 317079 136609 129121 68634 164433 265186 564137 113777 14396 6099 3353 18959 6759 24342 1981 1162 41745 47250 254897 331138 132918 399262 813240 8319 55645 84199 42998 328073 514453 55488 59150 242293 4107 7461 8658 1556674 26515 18993 16857 maltotriitol 1346 1213 1195 1004 1102 1070 116 961 781 3455 424 167 363 260 366 384 629 1539 2893 3011 4730 8369 372 13343 6646 8151 1626 25 56 93 72 33 20 104 24 266 347 287 3784 621 1455 7254 93 887 254 815 1904 15131 1081 964 1097 43 24 107 30 135 49 135 maltotriose Maltotriose 4606 1976 1956 1428 1672 1723 1404 2918 997 1944 3844 520 1407 889 1486 334 230 836 2086 8548 4377 9116 2679 7810 17402 8868 6758 151 59 446 311 250 328 171 89 228 135 259 2244 1774 2410 6459 201 3621 1713 4865 9200 14077 2272 1756 7546 435 80 44 178 385 182 133 mannose Mannose 155627 154857 153904 140934 149347 148652 119048 145536 144249 155094 139166 19173 15305 25557 24290 18243 27713 28198 23425 722329 1287084 12269 381758 712632 7671 11399 4623 53755 27167 41211 20056 31111 33141 41342 9097 37262 21930 33278 16515 28646 11606 20468 52025 14126 191229 7055 15091 1914766 9020 110731 263326 31918 16787 5672 2592 270390 20788 66209 melezitose Melezitose 1228 1073 1092 1197 770 832 163 1078 858 1180 497 128 123 72 302 150 151 114 519 53369 3073 2855 4841 2340 3166 118812 2205 32 127 182 37 58 60 265 11 165 218 165 863 684 475 807 38 4303 8169 2724 122258 2808 60291 2755 58084 50 202 67 165 23 94 21 melibiose Melibiose 411 1501 1589 1552 1972 665 107 753 741 1635 1372 56 80 70 2016 6027 70 32017 341816 16571 6941 9638 1841 9149 13799 14717 2966 222 202 182 63 260 300 116 18 64 181 480 165279 148 499115 1276 32 5219 2333 4680 15302 3970 5857 1955 5880 62 241 16 1175 298 158 341 methanolphosphate Methanolphosphate 126 192 136 94 986 1010 4482 888 827 1233 950 88 224 76 1247 43 163 81 1177 656 1301 65 247 94 1103 1579 779 73 595 67 336 24 525 193 370 2325 363 44 106 180 1191 1662 64 888 105 1736 66 109 45 945 83 93 925 254 1566 711 339 381 methionine Methionine 31636 30097 32545 35733 23986 23644 10268 23397 21992 19714 33727 37024 38665 61620 26070 36029 23930 45247 17995 36926 17948 31896 47084 13631 30971 16528 29023 349 1215 861 14286 3822 1605 159 10133 24503 30551 27405 25477 26444 14034 23835 63138 43755 54339 18218 14897 12699 52429 44411 56771 981 4026 42460 14502 622 18253 1537 methionine sulfoxide Methionine sulfoxide 22811 26971 25609 29162 26224 24734 4031 29486 24707 39994 22918 8247 11515 12159 6964 8450 6937 13864 5264 3324 4374 4000 5213 2047 4393 2363 4604 37939 62982 20448 46184 74229 50908 18081 97485 14142 7636 7846 6144 8542 6890 8658 15242 7023 7036 4715 4214 2524 8935 22383 15237 29847 83703 149416 4774 80563 63925 59394 monomyristin MG 14:0 855 849 682 692 701 666 107 761 684 841 152 227 566 66 131 125 242 513 290 125 94 108 103 106 89 103 71 23 68 256 86 45 32 254 129 228 244 85 477 476 78 101 167 190 57 123 169 76 128 124 98 257 48 24 71 28 36 18 myo-inositol Myo-inositol 35884 36334 34845 32188 33631 33013 58929 35643 31949 35964 30699 40387 12444 8822 34209 33275 17115 22220 26080 73425 46365 75273 40890 68568 58223 92841 95278 92618 83699 33176 12821 38861 40523 60218 9246 18169 43351 22598 27517 23586 37296 19756 7452 60450 42629 56980 78663 47089 51494 37397 65360 37890 49903 9827 83590 74102 18099 40667 myristic acid Myristic acid 4673 3369 4264 4198 4238 4547 8309 4249 4614 4787 3767 4843 4081 2879 2445 3055 2985 3036 2369 1877 1394 1137 970 1442 1678 1701 1449 2108 2077 2451 1722 1220 1262 5517 1774 3824 2494 2165 2553 5498 1737 3107 2811 2068 2174 2369 1468 1590 2012 1203 1098 7602 3223 1572 1139 1729 3325 1212 N-acetylaspartic acid N-Acetylaspartic acid 6802 7386 7001 6148 6970 7041 693 6825 6622 6902 6357 2080 8424 31618 20650 13371 27244 25185 28875 3231 1142 4612 3793 3114 8600 2299 4737 35967 25110 17258 7725 19534 14659 6063 1335 36182 33618 35443 48966 35316 17834 29203 32512 3875 3067 9171 4530 4163 4798 1279 17103 8695 15826 1633 8129 26792 1355 15364 N-acetyl-D-galactosamine N-Acetyl-D-galactosamine 28901 37280 37068 32542 33332 35639 436 36755 34412 39243 34029 34410 24604 59902 50976 55311 27786 68060 47108 19290 9685 28715 28995 11596 32668 19111 8317 62920 49185 40587 42778 50220 68297 64836 31346 62424 45312 89815 38869 53867 65976 26367 168189 15866 23530 55793 23651 31842 27439 26308 53663 60923 75391 23864 14021 108743 34885 73137 n-acetyl-d-hexosamine N-Acetylhexosamine 3109 3429 3520 3526 3354 3410 523 3604 3359 3329 3768 1963 6048 2778 4624 3137 7237 8181 4439 12755 14758 4963 3621 5200 3986 6093 8265 8612 8119 8818 1579 10862 11356 5387 1580 9625 3295 4707 6701 5306 7443 7588 2843 6883 7422 2937 11709 7808 5353 1711 5511 9923 6868 753 1269 11337 4936 9759 N-acetyl-D-mannosamine N-Acetyl-mannosamine 18860 18665 19481 15607 17630 18224 7629 19624 18140 19616 18118 13553 5384 33379 20347 37024 14780 20867 22102 12161 21461 35936 19252 29561 25888 32363 22826 23514 21256 16452 21235 25045 78309 36314 8361 43504 29373 36361 8430 15454 10031 21840 62826 40465 24953 13805 20820 34938 23224 10589 21148 44681 44695 5598 11514 41136 8570 67807 N-acetylglutamate N-Acetylglutamic acid 526 371 371 313 465 437 147 418 450 503 356 428 248 411 189 133 396 415 164 171 144 360 183 166 390 152 148 40 77 238 118 458 580 383 487 618 260 152 223 271 337 673 186 426 250 715 229 269 289 551 790 100 1010 776 869 403 269 796 N-acetylornithine N-Acetylornithine 2009 2491 2300 2492 2211 2216 329 2536 2152 2580 2177 2015 2071 2294 918 1228 3323 2445 1637 980 416 610 793 550 1422 367 3153 7395 3911 7478 1013 4276 4795 9217 2362 7842 1044 3124 1500 2010 832 2695 2014 1323 618 1209 405 577 2737 261 572 4744 3730 1160 77 4719 2286 4201 N-acetylputrescine N-Acetylputrescine 2003 3085 1970 1571 1480 1620 16900 2398 2585 2643 2814 2810 11112 10697 4423 3932 6104 16746 9542 726 16325 24403 14704 11330 14415 6229 7940 6798 4738 3906 5218 4286 16440 44321 8574 31110 5579 6638 2015 9657 1849 7234 11478 17773 24537 51674 9567 3369 15201 74864 8637 7999 5239 3466 747 5896 36169 4049 nicotinic acid Nicotinic acid 20071 19948 18182 15993 18406 17797 339 18797 19746 20294 19207 26467 35353 38896 12873 28545 31359 32243 24979 15622 7205 6294 5474 6235 14235 4828 5775 15593 19247 17845 6790 13165 13074 14820 11725 48189 25905 20944 29701 39031 9759 13448 31138 8893 7952 10020 7418 6354 15761 5419 6215 16530 14253 14470 90052 16341 15019 10924 N-methylalanine N-Methylalanine 61815 56788 57387 58519 47798 48338 20655 50336 45825 51156 66998 39027 26195 15441 19170 71457 12817 12815 34488 35065 160582 29692 79310 45936 49607 26191 63271 19703 10301 24695 30240 32692 87651 69439 90598 10950 28026 15965 25055 35776 17476 16994 9820 105533 63136 160343 22490 9624 76212 30621 123444 43877 28441 27324 3309 5685 81509 69053 nonadecanoic acid Nonadecylic acid 3927 3843 3868 3487 3415 958 1523 4126 3579 4270 3629 4147 4596 3006 3799 3210 4118 3464 4624 8846 3910 6744 5339 4881 6066 4313 3592 2436 1832 2577 1712 2007 3036 3858 951 4445 3589 3810 1881 4194 5096 5719 2519 6058 4418 7915 4999 4422 2134 6076 4382 3881 2282 1089 3808 5000 8339 2172 norleucine Norleucine 1600 1479 1646 1743 989 1046 257 1201 1103 1295 1922 1412 8314 2772 2115 234 3020 6052 5063 26 206 48 188 115 93 163 102 1381 627 806 785 618 1241 4512 682 2744 155 3112 2152 4017 6040 2695 521 111 233 101 161 62 275 14831 71 1348 633 4370 61 701 1587 805 norvaline Norvaline 6039 6176 5273 3494 4624 4119 1787 4852 4230 4946 7446 3951 19955 1373 2123 6637 4945 18729 19394 3435 1133 2199 8319 1882 3184 3721 3615 3058 1180 2822 1251 1464 2147 16974 10158 10774 790 3691 5506 6673 1477 4862 541 2725 8795 12507 1860 1641 5880 1036 6445 3165 1595 3261 307 926 9265 1363 O-acetylserine O-Acetylserine 640 875 448 413 532 433 97 399 617 651 775 1056 619 1290 436 1155 920 742 268 1905 1892 2523 1955 1952 964 738 3203 188 50 457 160 96 98 132 135 956 977 1801 1496 725 497 572 1065 2039 1045 432 1901 2386 2175 504 137 188 133 121 76 44 269 51 octadecanol Stearyl alcohol 1678 1550 1473 884 1428 1170 1276 1645 1416 1979 1534 941 2336 690 713 526 1095 843 656 223 447 394 474 337 468 752 316 589 1345 1218 520 451 816 454 583 809 902 441 575 2102 493 635 605 368 553 857 383 512 284 526 288 2565 1588 660 585 590 623 526 octadecylglycerol MG O-18:0 9676 8208 8865 8496 9638 8660 326 9424 9176 9245 8482 8573 11379 3768 7054 4705 4071 4607 10798 26059 8552 10561 7493 9486 20468 21860 10691 4285 7783 3357 6536 3688 3151 10701 5579 9911 3157 3437 4289 7864 17466 9695 4932 9856 12759 10934 7821 21783 16541 6079 8046 23619 14010 6378 1878 5833 13833 2662 oleamide NIST Oleamide 4337 4683 4585 5571 4604 6142 1044 5810 5388 2991 4864 4217 4105 936 8718 3414 11841 2449 5387 7287 3460 1156 8875 7545 1366 6077 4524 1039 2336 4125 1892 3655 2481 2468 1838 4521 4868 2509 4605 4323 2705 11197 4081 15531 1036 2114 3533 2109 4662 4579 167 1974 4138 593 2839 2407 6489 1745 oleic acid Oleic acid 77868 74838 76860 67688 72681 72107 17794 72588 77788 84000 67850 72687 65199 23736 34126 42153 54293 80661 22901 35145 48344 13944 18787 25742 17801 32277 41788 28370 30004 51841 37168 23638 42739 106058 21756 65145 27709 27309 86288 55496 29746 61650 27811 50975 27131 35882 44308 30563 48058 1921 15657 77110 42971 23827 6180 46048 24836 32832 ornithine Ornithine 59589 68608 65886 68637 68787 69656 118274 66648 67244 64651 61447 20177 45365 58455 17676 11811 16909 59180 32841 50325 75943 108475 104230 65464 54883 16082 57142 144798 88263 12116 38268 43260 85092 86280 69739 58943 24112 31209 4486 21576 5707 36981 60133 143131 115109 116496 48937 16658 85458 288858 45884 62478 62272 81491 5753 113988 151491 77522 orotic acid Orotic acid 1129 1014 1004 981 1014 1156 210 1455 1267 1477 1081 1121 2757 1356 266 201 914 2660 780 341 171 189 356 190 121 179 161 514 205 843 4317 1967 1228 3032 3916 2013 557 201 176 1843 368 1324 1042 403 397 370 41 221 228 185 602 1348 2352 1578 1231 839 1566 1394 oxoproline Oxoproline 287942 302950 302406 294547 267978 285905 192339 307017 275684 300891 273627 113025 124348 325950 373569 95175 262689 196110 176403 321233 256323 235813 326088 379503 357448 699905 407501 51220 87685 29559 178664 101958 96492 99928 96954 99507 200357 210815 165996 373942 530227 252423 146971 325183 262850 393315 354887 213701 460655 176384 424637 67070 82010 234277 373526 114784 90484 77015 palatinitol 1,2,3-Butanetriol 3550 3643 3923 3673 2531 4355 5999 3865 2526 4399 3431 669 355 215 6461 757 1459 695 4400 18437 13478 6502 9577 12691 16973 18259 9780 72 327 152 296 145 314 334 941 355 1272 3536 6288 2492 7263 4529 176 11971 9241 831 25934 13241 11583 6835 9923 184 166 126 3571 272 946 337 palmitic acid Palmitic acid 157103 153071 146858 134204 143883 147037 100167 144892 156514 168195 141165 146473 150962 92206 99320 101305 101679 126580 75430 78885 125924 49938 57518 71981 63056 86295 97021 79163 44783 123057 68514 54331 79630 154905 48251 126082 98296 68671 122217 134295 73007 136836 71527 94011 82536 102826 93816 92410 80567 51151 37099 124991 99339 39283 46555 78687 62199 81547 palmitoleic acid Palmitoleic acid 4202 4321 4562 3711 4042 4388 1069 4685 4120 4612 4304 1974 1660 374 744 1008 1267 919 492 1047 974 61 408 570 597 1197 991 741 1241 1563 1527 528 1290 3349 1304 1285 435 562 2500 1251 694 1597 663 1388 406 496 968 692 1279 680 679 2702 1743 284 167 1491 2172 1145 pantothenic acid Pantothenic acid 1435 1903 1778 1593 1450 2041 197 1972 2011 2221 1785 2308 6817 2915 1236 2784 3142 5282 2899 613 657 433 652 648 1094 1045 161 2396 4238 1816 939 2194 1356 4699 1984 4913 2362 1732 2543 2728 806 1845 3307 838 1226 664 215 1538 460 160 211 4529 3354 2763 138 2733 1872 2319 parabanic acid NIST Parabanic acid 1206 1343 2017 2749 1001 1436 1511 3560 1462 14669 2879 1360 1273 692 993 766 2234 778 608 551 1412 418 1364 639 622 955 1168 483 810 731 2516 1919 4370 1150 1771 1005 2010 1051 582 2483 2861 784 743 790 1928 897 1023 651 775 590 1009 691 1226 2449 3769 586 951 3197 pelargonic acid Pelargonic acid 12029 11258 12988 10761 16881 10805 44059 15928 8820 19580 8360 26390 22771 16098 20488 12374 27168 16129 13551 8196 13822 12722 11057 12222 10428 17712 12074 5377 8152 31839 6145 6716 4260 11686 5985 39654 15957 18163 19836 30937 10681 9886 15044 12805 13646 22116 10258 16021 6813 11789 8471 13792 11622 3812 28324 10441 3052 7564 pentadecanoic acid Pentadecylic acid 27093 28365 28141 25932 26675 28463 31334 29916 27879 28575 27953 27449 31816 26173 34930 28229 22762 18180 37495 25282 16315 19113 8665 25698 23419 25701 30044 21244 34338 20299 41848 17766 27124 51697 35659 20942 16755 29654 39712 45644 43740 42160 38684 15673 12370 15598 23437 22616 16970 8215 10956 108756 55585 33223 5315 35696 40932 24761 pentitol Arabitol 499 629 523 573 547 725 60 850 596 825 520 61 526 97 376 333 288 329 537 859 352 551 850 659 840 539 754 2259 1861 1003 48 331 273 246 113 191 500 541 654 255 501 529 533 596 1406 892 329 530 402 297 680 869 1498 283 16171 2119 571 674 phenylacetic acid Phenylacetic acid 14537 14517 13950 9867 12425 13024 978 14429 13363 14315 12959 26748 34571 8688 2707 1834 6998 10209 9249 136 117 124 340 224 1893 1188 97 9678 12864 8960 1587 5515 8798 13867 11223 15171 515 3220 2548 13214 1327 4036 11565 1954 2970 38037 111 111 385 343 5972 15681 22520 3415 399 8055 10394 8271 phenylalanine Phenylalanine 135101 148476 147339 128692 144598 139966 81198 151429 145910 146919 128841 95075 93912 90026 87685 147912 53618 89796 82806 141931 139728 244268 218251 86190 148989 64000 104457 77258 106345 89346 272858 151036 137046 153926 269271 107745 58102 73249 55609 67598 55624 77140 115497 233132 284387 179240 97689 92499 236599 565074 214533 130286 199121 305192 62932 117820 246658 149285 phenylethylamine Phenylethylamine 4197 4864 4403 4384 3326 4038 172 4813 3910 4231 3823 11905 1209 294 274 17534 408 244 165 167 107 79 193 123 112 148 126 1156 301 2852 598 1106 4134 8417 11958 269 2071 827 380 945 251 135 215 150 135 219 180 133 223 232 90 10429 7029 319 247 977 5513 6802 phosphate Phosphoric acid 1686 1796 1517 1495 2496 1426 125345 1649 1634 1839 1550 5725 8304 6991 3983 4823 5050 822 3575 3059 11718 2988 3498 4189 1678 4244 9669 3766 2055 3713 9681 2955 2663 5858 3255 6063 4991 1041 3628 5466 3857 4711 3223 4347 8080 4006 5374 5270 3135 3216 3276 6317 4910 7154 14786 3123 1513 3817 phosphoethanolamine Phosphoethanolamine 207 265 269 302 173 232 533 383 189 290 307 369 705 399 273 192 387 255 158 81 105 53 100 89 89 119 104 54 229 163 492 246 321 147 387 231 451 202 56 331 195 368 249 79 391 145 151 88 132 78 56 283 449 425 564 380 264 181 p-hydroxylphenyllactic acid 4-Hydroxyphenyllactic acid 6504 7376 7702 6682 3015 7384 577 7845 7806 6712 6734 2197 3283 1153 3770 6357 3626 4002 4428 6688 4189 2541 2472 3145 4035 4157 2765 4609 1134 2291 478 996 2173 5019 771 3348 12311 3850 5704 5155 5455 3210 581 5993 5079 4621 5878 3791 4899 2300 2725 1431 1347 405 470 1560 1686 2022 phytosphingosine Phytosphingosine 2985 7452 2793 7245 8080 8159 476 4414 7416 7722 2885 7522 14755 2340 4419 1491 3329 2557 3291 3538 2122 2222 3232 21300 4121 3101 3360 5029 3441 1481 1829 3480 2095 1040 505 4656 3361 5070 2903 2051 1642 5086 5101 3076 3569 3587 3023 2434 4287 1298 3799 5558 18057 1234 2221 7384 7295 2926 pinitol Pinitol 12702 12908 13020 11819 11907 12686 135 12774 12244 13801 10769 3026 8336 25925 20692 1647 2898 2866 13699 52005 18379 33931 39680 18913 47116 38806 13604 517 475 6264 1721 979 407 1122 230 1109 12262 8808 5358 5296 10700 4265 837 24415 63851 65386 15375 12036 28218 6574 36532 513 805 87 1065 5803 91 468 pipecolinic acid Pipecolic acid 3159 2130 2693 2343 1629 1120 683 677 912 582 3531 3134 5968 2104 737 1367 2752 836 1008 3984 564 2004 3508 1489 2076 5562 1332 893 788 1990 896 1516 1386 2060 1218 2842 624 2541 3475 2706 723 502 2120 911 832 700 1534 1272 2213 161 582 3335 2014 3044 142 410 1408 419 piperidone 2-Piperidinone 34524 25675 32965 36039 16862 21275 135 21834 17544 19301 36932 38784 31923 9471 2439 44302 8049 8607 13409 923 883 1000 827 422 958 1152 493 23353 11239 32615 2758 26269 28749 45695 106252 11372 9885 9058 8815 40858 497 371 16013 1487 734 2559 424 453 862 2748 742 18917 7067 96695 6685 2977 53429 18018 proline Proline 203349 169264 192712 190452 118027 126929 70996 114081 125210 126915 225706 153214 310636 280431 114191 74190 146929 236514 58991 319350 56102 391959 518297 138061 229569 106447 125194 220485 238975 201810 228618 444601 543447 460126 446411 188957 71662 55101 118931 53836 73004 92519 240296 141861 246345 44542 209473 177056 200093 307350 205450 301597 160064 601531 78842 188025 381112 385606 propane-1_3-diol NIST Propane-1,3-diol 2986 3743 2703 2741 4478 4247 1329 4492 4559 5221 2593 1781 593 482 15239 4042 880 426 1335 13795 5933 8666 12842 12350 26363 12074 3684 1115 186 791 214 174 504 1203 208 1288 5779 708 2511 2962 5442 844 272 20201 9684 16029 14792 11063 13859 4117 10635 467 409 99 341 238 258 502 pseudo uridine Pseudouridine 11796 5649 11608 9230 11702 11123 8444 11739 12345 9353 10529 5779 4612 7669 4677 6588 6261 6830 4534 2340 1691 1056 1260 543 6227 1963 1881 1266 3108 2926 6628 6752 5971 1961 3704 8461 2657 4964 6524 7804 3347 5921 7388 4963 2691 1651 777 2338 5298 679 5038 2529 3058 9078 26232 3163 4485 5445 putrescine Putrescine 172440 197839 173270 186072 172877 180899 7231 183037 173459 172612 170364 574481 1380413 340639 146477 720211 97835 310495 214867 46251 31603 29577 27370 102805 30528 52775 84109 11066 78420 48340 21223 73620 155528 18990 212790 44868 291593 178362 179021 81489 61376 46794 363883 37110 56130 165128 121798 28669 111032 207557 43217 485041 128425 273762 6192 201011 294597 83633 pyruvic acid Pyruvic acid 5262 5797 5189 1305 7742 7837 28613 8057 8360 8570 5509 19684 4337 8419 16414 11352 5816 1844 3738 4963 12782 7860 3418 6285 20148 13072 7628 676 904 847 3736 925 456 1470 3135 9757 9423 10651 5119 6377 12585 3534 5698 23940 11759 7540 3253 5948 28372 1509 48246 1085 1588 2230 1680 489 1792 640 raffinose Raffinose 19237 15599 16048 15389 16725 16137 357 15767 12333 16720 15836 259 488 537 158 117 402 462 424 67 113476 62312 69315 60999 69489 75282 132239 67 24 82 28 44 24 98 25 433 115 105 1553 432 1153 4841 128 73745 34961 338 65 103722 66 35802 218 644 37 28 204 69 45 84 ribitol Ribitol 8447 3892 8655 9532 3759 8753 925 9895 9417 10905 8317 6081 4020 2753 13864 9011 7118 5403 4030 20432 12808 3759 24813 13999 5454 2269 3104 16882 13360 5859 5194 14260 14060 2571 3912 4873 9139 16764 4190 5514 4076 11088 9728 5702 6506 5412 12468 2195 7816 4696 8333 4379 14988 3558 1355 17135 7671 12543 ribonic acid Ribonic acid 1477 1030 1490 1984 1709 1847 348 1860 1731 2428 1725 439 318 252 1066 429 818 430 562 2862 794 1518 2090 1688 2221 2439 1412 6945 3493 382 1238 7259 2997 1350 668 445 2825 1065 1284 605 1671 1931 365 2243 2613 2491 1544 1302 2738 1109 2197 2006 1703 1644 590 2089 4658 3208 ribose Ribose 54755 57957 59127 54513 59846 57506 14164 59273 55701 53657 54637 96457 95705 215117 132985 67189 150168 182174 156447 44831 41919 42770 32897 45394 65871 25322 62029 95004 152477 121991 90126 95603 61495 26909 11367 315815 111698 121918 142509 148092 99377 83640 238332 49689 30811 60878 47700 44306 54795 29066 43598 35893 84677 14705 71302 172237 35762 68863 sarcosine Sarcosine 11829 13672 14232 10928 14543 12123 132435 15399 20941 17138 15072 20931 21041 16803 22777 13221 27862 17745 35631 10612 19022 14433 15030 11779 16429 1832 1955 8657 8297 13798 4397 6672 1688 11371 4238 31346 21148 11443 40360 28602 20264 36255 6223 13369 13831 23071 10308 14928 7554 21486 10193 10368 12486 1185 10729 8176 4087 6016 serine Serine 101286 107907 97913 69738 112135 106163 134814 126450 118215 111798 88863 56311 39429 58426 61183 66988 36208 38195 43451 35872 37488 43141 24351 19488 51189 13553 37775 96671 119563 71008 281293 147564 168746 97971 140252 73721 65764 48848 23278 53329 32838 41623 103188 76054 38337 38089 25985 24894 51551 102260 122063 101994 166819 145424 111429 172973 230379 191125 shikimic acid Shikimic acid 3065 2943 3202 3022 2660 2686 1508 359 2965 3391 2695 1445 1580 1844 2340 1476 2749 1777 2485 3597 2708 2756 2961 2748 1254 2535 337 2091 1140 2499 1040 1546 999 1411 1482 2259 2119 2056 3401 2174 3797 3957 1899 1359 2548 4070 2804 2325 3397 3394 2569 1447 1348 687 2568 2465 1074 905 sinapinic acid Sinapic acid 4410 421 3586 3503 4472 3887 229 4033 4139 5173 3508 5892 1447 1836 4536 4930 3090 2837 5105 1735 273 925 1046 1201 674 1637 1098 3509 1025 1233 396 1065 390 1295 414 1802 7393 5684 7318 9348 8922 15261 3992 452 1452 1497 745 1104 984 557 870 2054 591 198 559 1402 333 406 sophorose Sophorose 8099 7284 6927 7048 7210 7571 285 7676 6294 8184 7111 444 1113 1141 35685 1098 4430 4226 28925 47896 24927 32685 946 46915 55539 71190 37492 464 598 906 218 771 1388 218 81 1554 2065 10699 15048 2870 41523 20915 307 14287 1913 12940 45562 72619 16830 7714 19326 386 565 133 816 2443 2746 1168 sorbitol Sorbitol 17893 20806 20220 19146 12025 15418 7388 18219 12733 20047 15616 6682 6313 7859 11968 9499 13021 10913 21106 54154 4682 36389 36586 26596 21805 35745 42597 6169 10710 2644 17461 11296 19036 4711 3196 2276 14195 9152 19407 12118 20067 6230 8466 29424 27633 13947 35906 28723 42849 23161 33281 4329 12453 8054 18027 15301 20600 19096 squalene Squalene 5122 4292 4546 4297 4713 3965 244 4831 3699 5296 5047 1693 1545 800 892 1359 1244 1362 700 2756 1654 1104 948 1431 578 1637 1992 2058 1124 576 1264 737 1649 2014 2823 2345 1251 611 1338 1358 567 1974 540 1294 1335 1347 1663 920 2539 533 1290 3122 1687 1995 6279 2203 2935 1384 stearic acid Stearic acid 667074 663167 615233 574879 630380 612305 649774 669663 687350 748603 604891 928793 872357 522648 530044 569157 640770 861623 411455 456459 876257 398478 368591 524403 387679 454961 685005 491947 270644 717269 368361 303801 357135 747604 277720 801601 636126 364436 593024 750560 451273 696439 396032 505137 603182 625233 555199 603049 505561 405966 247816 710543 600797 212644 256299 403472 313934 437019 succinic acid Succinic acid 147447 148149 147534 129898 138262 134919 2006 163833 162568 167880 149345 62820 429462 79696 344648 127721 691397 708079 14243 56521 42632 31147 40168 37088 74389 96357 25669 65677 6932 4482 4961 11190 30757 10212 3020 20168 117121 59730 286826 882 1122477 999808 21110 67242 7555 57508 70449 24104 30157 107389 38646 9082 54243 3496 5481 65270 1337 29516 sucrose Sucrose 2824 3150 2684 2477 2586 2798 144 2895 2592 2824 2616 86 382 252 909 155 172 244 1293 9670 7501 5987 2209 6061 19702 10945 20962 148 413 282 103 36 337 71 18 1002 297 1565 424 577 1405 928 28 5137 7136 9723 11014 12287 9118 10028 9206 32 156 126 358 185 98 440 tagatose D-Tagatose 616 642 704 687 735 865 166 769 702 1058 627 234 547 407 382 415 521 800 519 1290 1634 889 946 636 909 359 2252 2245 3788 1400 1292 3321 3881 3418 388 973 383 560 459 762 343 328 354 958 1597 675 317 798 940 399 602 2655 2633 507 2145 3561 1742 4101 taurine Taurine 2290 3104 2149 7530 1461 2166 260 3799 2967 4668 2852 853 819 3204 2567 328 1054 300 2349 1567 445 1845 4657 2065 2086 207 660 943 678 1207 775 2243 4157 843 2780 260 1302 304 1867 942 2998 2645 2425 675 237 349 596 3026 590 12 382 867 578 5222 386 2758 1104 2664 threitol Threitol 2183 2360 2456 2102 2409 2286 583 2580 2469 2534 2277 2184 12158 2944 2588 1822 7051 7634 4559 983 755 783 1212 745 1062 677 818 717 923 954 300 1292 929 442 220 3732 3830 2844 5048 2338 5589 6459 3332 1248 2325 1232 441 438 1512 394 855 681 852 222 2898 2642 366 887 threonic acid Threonic acid 473 764 764 561 679 729 5400 879 741 999 754 230 275 314 586 257 623 408 236 582 428 576 671 564 834 1191 831 1414 1231 475 951 1428 1925 778 591 358 684 484 554 438 1094 888 346 591 719 474 469 439 613 560 1477 448 2955 899 259 1063 631 1994 threonine Threonine 75401 71845 77753 65609 75287 78292 50858 90946 86581 81099 72463 61622 45843 61628 59721 67545 49773 55926 38865 73438 32243 93748 82957 46399 61378 36339 57686 80278 72314 55239 110093 71578 31199 68030 58498 69605 78499 47584 28273 49160 35932 39963 92486 94868 87780 57230 52922 51110 65518 139471 70802 56757 90150 43578 83356 123400 54169 30358 thymidine Thymidine 1701 1083 1532 858 397 429 163 512 745 854 1672 874 2245 8696 992 4425 1838 10807 736 742 1170 792 479 369 244 313 529 186 986 4574 261 537 139 340 621 15731 990 1251 3628 2092 1171 2430 4273 325 3744 1093 629 911 804 581 1345 311 182 354 668 152 158 122 thymine Thymine 12373 12297 12802 10105 10507 10641 407 13396 11751 12502 12217 18295 11779 20623 7592 22382 12348 11305 4462 15524 14237 9143 10106 6191 10515 6823 10108 6835 10600 11830 16574 34624 5601 8307 19207 20919 8193 6630 5878 13712 6640 7324 14807 23212 16448 6350 5923 6283 19230 8809 16054 17374 7741 12101 7029 8142 8633 17700 tocopherol acetate Tocopherol acetate 45120 38239 39001 40363 39796 39661 185 39951 37447 41228 39645 77111 83174 31659 19911 41213 33325 48877 24962 40919 39044 29886 13731 18453 28225 21282 23761 40257 45116 14659 34445 15891 8429 62543 74934 80576 50706 24972 38212 57670 14232 21802 23204 26607 31808 26326 30611 7388 26700 13053 18214 37625 39167 49492 4591 21316 21753 4296 tocopherol alpha- alpha-Tocopherol 217284 194615 175827 191077 201259 191523 6018 196053 194677 213258 178023 333987 597664 316704 192949 131584 237378 333620 183658 211997 177379 242260 217940 175393 198687 254257 200116 130464 89767 144830 73072 73649 41129 254682 140516 401651 272632 165199 192523 321565 194073 318306 240221 174760 307894 323384 188251 187820 245770 99456 196839 180300 61697 79876 20770 106206 108234 27960 tocopherol beta- beta-tocopherol 421 409 443 307 348 436 94 422 385 449 354 907 569 639 433 355 352 545 459 559 365 688 446 346 614 580 434 321 236 368 349 140 133 613 211 601 481 375 422 655 447 480 470 249 931 669 382 247 368 217 399 376 313 141 102 207 151 135 tocopherol delta- delta-Tocopherol 3990 4264 2371 4932 4489 4632 69 4704 3609 4574 4570 8584 7834 6131 4831 4186 3632 4921 4170 5234 4602 5569 3757 461 3592 6072 4516 1796 1336 2276 1333 533 1339 3579 2073 6170 2069 3631 3793 4493 4920 4396 4205 3204 6129 6151 4982 5099 4508 1962 4720 1494 1997 1763 1386 1343 1468 1090 tocopherol gamma- gamma-Tocopherol 13755 11893 11932 12633 12227 12219 201 13052 12004 12995 11110 21156 18745 15828 6073 9629 7607 8078 10500 15470 8446 14364 12746 7964 13263 15257 9141 5208 4096 3178 4019 2334 2931 8508 6530 10711 9068 8044 7271 11163 9811 9423 10998 8112 17640 17144 8312 7715 10639 2470 12073 6708 4258 6025 1403 3792 3854 2514 trans-4-hydroxyproline trans-4-Hydroxyproline 16904 16223 17407 16226 15204 14894 24344 14381 15330 11790 15460 2785 8651 13271 15380 5833 8667 13803 7786 27451 8099 18744 27450 13883 28688 32373 10880 6820 6713 5198 20223 12873 23744 12841 60577 6046 6772 7588 14626 13315 20301 12791 13541 22988 14340 50647 18560 10462 30843 20266 10514 10132 8254 104608 58077 10876 58262 20915 tryptophan Tryptophan 128743 142442 127156 147034 152793 149350 99381 138663 149010 143303 113939 211153 340750 199546 215361 143422 181233 162271 132057 95182 145272 130019 158327 103516 110816 103023 134923 13983 10585 3724 138699 26454 29943 5556 64116 276525 187158 174013 173898 106947 139801 209553 146105 164378 19076 125452 177363 170820 85437 294367 143097 5707 37551 174485 26367 23341 52103 35369 tyramine Tyramine 271193 155569 289362 254246 213905 257040 53694 213585 257449 264641 265952 720342 18220 53707 77549 701843 22107 41428 59731 33502 18916 17793 11311 36695 36769 8716 60874 51397 151728 186635 15559 204057 247136 43098 706228 12672 314797 86485 55469 25319 24709 85656 24872 29616 4877 8598 28487 19448 34892 34952 25013 430554 471270 338102 5336 240867 546269 281847 tyrosine Tyrosine 244026 212978 247499 280214 274641 293905 101524 308235 302157 322936 208067 74117 135961 192121 196124 97895 101746 198951 192604 352610 258125 342010 459664 199061 352371 139584 244132 229668 197350 127260 385754 215424 264188 372095 254789 221181 186407 188832 200547 157408 150567 228303 223128 470136 567756 382465 212596 209040 487494 805907 330022 134876 257726 560515 101839 322183 353540 264017 tyrosol Tyrosol 1347 1287 1288 1200 1255 1273 75 653 1263 938 1160 950 2029 302 206 701 1089 1248 873 100 81 74 175 140 211 73 103 428 521 550 192 739 867 1631 1548 2588 461 332 524 1210 157 152 352 200 273 1246 87 76 191 48 176 905 1594 141 223 503 652 609 UDP-glucuronic acid UDP-glucuronic acid 4199 2620 1398 2990 1434 2454 135 1526 1343 3396 1285 2591 6526 1639 4811 1807 2985 3467 3675 4350 3637 22624 10934 15058 9829 13531 7233 1273 1369 895 2426 347 3395 924 338 1644 3430 4562 2652 3428 4529 4360 2795 13322 5862 11367 12996 5500 12705 4369 7920 1907 2405 145 1627 1829 220 3375 uracil Uracil 44103 46378 45121 40078 43598 41442 501 50847 46291 48292 42260 70843 36869 79446 27233 87690 43037 44055 32662 28313 16036 18121 18558 8906 22320 13160 10098 30421 63345 73852 115289 227586 35880 25002 127153 75489 18979 21507 27234 28618 35787 28691 105509 33689 27745 20723 3689 11880 32115 24316 28478 51104 29767 59654 42348 45327 79161 83824 urea Urea 353676 392463 310046 318745 448216 38559 1021936 59893 99415 465808 361048 138294 2851 1311 3901 126118 5519 2850 3061 5170 376685 2513 7889 6704 37961 8312 287906 24292 3095 4125 8482 6579 3416 2087 9336 5916 4263 1244 87468 7533 19245 65358 3492 78108 221362 5109 176148 453296 240298 123544 164856 9055 207 8606 10740 2502 4118 3529 uric acid Uric acid 1057 1064 1008 1032 915 1009 4695 1145 1052 1173 913 410 673 1346 190 266 944 529 114 272 369 186 352 291 177 201 163 248 1742 546 351 4652 783 373 1836 1219 90 349 139 523 97 273 863 1296 160 134 130 206 554 52 436 1378 320 204 36 266 116 7633 uridine Uridine 2421 2698 2081 2203 2099 2524 448 2562 2667 2870 2715 1193 1393 3971 3010 3497 1791 2747 3150 2312 2282 2920 2174 2053 2159 1717 3207 3654 3806 1014 2153 3072 1859 1272 814 5500 4785 3944 4289 5785 4607 4801 4913 3417 341 6912 2293 1865 2726 1139 1697 1591 2937 975 36466 3622 1648 1810 urocanic acid Urocanic acid 1916 2265 2132 1654 1277 2219 179 2422 2129 2546 2192 1317 318 455 153 268 454 376 175 153 377 132 206 139 151 220 393 1842 2463 1333 13594 2276 5791 3402 8109 1040 74 447 183 1304 377 173 1241 220 145 1099 161 468 333 64 513 5827 2751 18405 237 1824 6199 6273 valine Valine 379326 377563 390402 383995 305952 307998 382474 337206 303947 339671 426388 246580 219060 269339 147100 399427 128288 215054 123050 362478 306491 548523 740363 229529 310366 180805 293247 283491 353289 444073 1066572 524577 515002 488149 920512 137682 197182 147960 88039 188184 83769 114076 354097 445323 685548 250982 175018 156392 521217 654216 509936 441539 359051 719801 247567 270684 576778 486300 vanillic acid Vanillic acid 1533 1831 1169 1663 1724 1612 176 1392 1642 1885 1520 2796 1540 1619 1350 1181 1558 1318 1858 553 373 347 492 385 590 477 383 2143 1119 1170 1901 1853 1427 1539 553 2906 1905 2047 2690 2637 754 305 1798 791 702 729 561 339 655 295 468 2112 1975 1938 84294 1636 442 1274 xanthine Xanthine 13341 14966 14848 12744 13497 14950 241 17615 15137 16879 16026 5435 9427 30783 4051 8520 15438 14200 4944 5508 4063 2664 2948 1139 1671 2123 815 5378 47442 18220 84903 39909 16358 11369 59963 29434 2836 7935 7009 8409 4950 7706 20892 5168 2035 4619 937 1319 3568 1696 1687 21484 9133 27985 270 10844 21372 81490 xylitol Xylitol 2776 3005 2669 1779 1611 3614 4949 3653 4453 434 4267 4717 4909 2270 4497 2393 2056 3758 3707 9221 6779 10247 10028 9099 7975 6632 10438 13041 9124 3108 2984 9730 6648 4569 1096 4402 2356 4666 4275 4257 4592 1726 3061 8148 1593 17058 4221 3178 8552 6618 9011 3605 7023 460 5394 9943 2993 5510 xylonic acid isomer 1038 917 976 905 579 450 160 780 834 771 648 1175 224 705 391 1422 93 195 702 903 607 473 1309 403 972 529 686 1739 962 37 509 2415 1081 122 464 511 725 553 464 4921 883 231 829 883 820 2151 612 766 955 560 1185 510 1599 347 1804 838 662 930 xylose Xylose 464895 498422 481031 447498 486916 459656 5538 521059 497778 533727 478665 1085521 683579 1854313 1350513 713593 1303968 1278167 1461432 46771 23376 65833 45938 41342 96961 31003 16890 2387919 2553641 1811869 588849 1982545 932142 818207 83037 2219742 1441170 1955985 1879690 1623061 610465 1050729 1916610 49648 41080 109133 54551 44995 58896 231724 646240 783130 1492483 53397 190118 998119 313168 1178677 xylulose NIST Xylulose 3223 4838 4526 4174 5112 2686 1034 4917 4214 3901 4828 11599 3134 15613 5950 3672 7429 12463 7761 1731 5797 2423 1626 2712 2625 1041 8284 116249 72157 41523 8131 32442 16465 15099 1539 17594 10539 15729 7406 9238 4193 3051 17886 2095 1446 3033 3799 2451 2668 821 1358 15676 20370 381 2949 82694 1827 17514