metabolite_name S00014740 S00014741 S00014742 S00014743 S00014744 S00014745 S00014746 S00014747 S00014748 S00014749 S00014750 S00014751 S00014752 S00014753 S00014754 S00014755 S00014756 S00014757 S00014758 S00014759 S00014760 S00014761 S00014762 S00014763 S00014764 S00014765 S00014766 3-HYDROXY-3-METHYL-GLUTARIC ACID 86145 51496 139984 44998 161806 137182 157669 109858 94228 81814 121051 95145 107338 74105 78238 111214 88195 91534 134050 95903 116117 113248 101380 149083 84824 117901 4-METHYL-2-OXOPENTANOATE 4030863 3585600 3859665 2552272 3660704 4316705 3397209 3266839 14310 2758453 3103459 3742560 4173958 4266097 4384539 2512865 2164981 1175358 3347181 2857688 3351010 5546432 3097793 3320384 4233777 2739399 4773393 5-OXOPROLINE 1968951 2339588 2284058 1732094 3297156 2209823 1790144 2960264 114119 1813731 1230240 2415469 2265385 91071 2010499 2350397 2376186 2025200 2587640 2026188 2719198 2806003 2799484 1749877 2058579 2198431 1887688 ARACHIDIC ACID 52003 91238 40454 40433 37624 52604 38033 64328 28533 62198 55118 47012 44490 71308 54767 43504 55137 38224 45260 69904 148641 58470 67354 104928 44756 46688 59555 AZELAIC ACID 87955 81907 100038 70380 146481 319239 113730 100062 31498 101252 91642 67310 113060 95145 123874 94634 73132 82627 90765 140862 139759 91858 95144 120955 96474 107102 CHOLATE 9932 6246 30674 6767 9106 30280 35923 14323 9993 12110 42949 49541 23294 273412 49106 7096 56016 207101 12894 23316 9672 216371 CIS-9-PALMITOLEIC ACID 1567946 1962026 164682 496035 121771 584305 328968 494181 18444 823114 1582717 891095 249461 2117676 1162272 315508 1262770 105745 1017339 397874 263114 1853733 829311 675626 390955 206304 454724 CORTISONE (M-H) 72053 95526 50997 32593 52643 30974 48040 26960 36725 48643 85231 63505 51468 66823 36182 59798 51337 75097 37656 81190 39783 108443 61537 37658 67502 30923 D-MANNITOL 296470 D-SORBITOL (M+H) 296470 D-TAGATOSE 12600000 13100000 13700000 13900000 12800000 13500000 11300000 12400000 610725 11400000 13000000 12600000 15000000 12800000 12700000 11400000 12100000 11300000 12900000 14300000 12800000 13000000 12900000 14300000 14400000 10800000 15000000 ELAIDIC ACID 4076841 5466546 1456901 2712181 1388872 2843299 2544538 3078042 170322 3505481 3875217 3383573 2776483 5334930 3756357 2795194 3824538 1432029 3386511 3158481 3382228 4456877 3220410 3505894 2669299 2317991 2993009 GLUTAMATE 74380 48629 72466 39772 110114 74716 97799 82659 85861 79580 61713 90808 98324 80868 92331 51439 45811 100720 80650 89632 106358 84729 76849 75447 68669 110969 GLYCERALDEHYDE 716362 562480 907031 309722 584624 976033 1097092 1003897 26900 747282 623773 784406 574014 817400 336449 716349 652477 574956 444286 984145 434334 777959 1182860 759351 1132885 471418 742482 GLYCERIC ACID 21477 25579 18471 1716 15244 10242 21014 17818 19792 5412 21659 22273 29220 29743 11446 HIPPURIC ACID 91841 1115192 877040 472911 3421845 3436255 1179519 953384 21442 1141485 867317 420833 1869835 411971 162375 273531 98435 3518090 1630325 1611684 3118828 1491544 2376268 391931 1516758 7784820 1435924 HYPOXANTHINE 228153 355280 315520 139682 247220 196268 434455 242761 3125 245675 159991 248023 191687 241216 182642 230474 188242 224259 232597 233949 109586 175927 346653 196580 337479 145879 205196 ISOLEUCINE 306327 243300 303869 196938 331529 343105 249864 392727 3775 303625 245730 269439 309530 331787 409399 223495 231398 150265 340081 201341 363791 284524 229269 220991 301987 343678 345245 L-HISTIDINE 109755 109198 128921 103961 128740 134352 90515 169121 2317 79792 106079 140116 107456 122694 146856 112953 109672 69139 122942 107355 148602 47065 147741 97424 113908 107459 102354 L-METHIONINE SULFOXIMINE 289690 307919 197240 LINOLEIC ACID 3996001 4152445 1231134 2130862 1392190 2930365 1790683 2449332 49595 3008789 3341265 3001493 1864079 4387798 3495026 2504499 3355791 1421736 2911227 2618235 2810373 3538502 2890568 2876833 1856514 1841828 2660252 MYRISTIC ACID 595985 776609 294125 416554 286999 434535 346700 379784 234477 520698 665152 467516 322612 833451 503800 335156 604000 292676 459480 488338 341332 716906 462750 467004 380048 369800 475703 N-ACETYL-L-ALANINE 197301 29432 173026 118083 197292 207898 217061 187912 189425 181546 166733 234888 217451 174912 177632 155367 136008 35758 24926 189262 195680 170824 169276 180994 260255 N-ACETYLGLYCINE 62883 218210 87398 31788 41002 59203 73999 203113 151461 105581 112146 136317 102200 67687 62459 38027 78150 61495 72793 87964 57996 70439 64454 65305 147131 N-ACETYLNEURAMINIC ACID 33422 23609 27795 39246 35612 34109 30971 28436 37285 36402 23965 25862 34971 26020 27175 39486 25612 36686 O-ACETYLSERINE 74433 56065 66308 40976 110114 87921 94486 82659 85861 88142 57500 90808 98324 80868 92331 50415 45811 111187 80650 83025 108201 84729 71158 75447 68669 110969 PANTOTHENIC ACID 115749 48362 149111 36798 139566 99469 87785 48218 70723 133507 48543 47359 66066 43270 59771 95935 52222 117907 81897 37845 100966 42907 158116 64407 49032 55810 PARAXANTHINE 32028 366928 438378 233803 470734 228878 30300 214443 5988 252728 355312 127208 198978 141258 35784 132718 466683 172370 324482 608987 275773 149128 70069 253769 80698 218585 PHENYLALANINE 1859204 1131984 1559739 1040405 1466317 1908313 1315538 1646550 14177 1415649 1616175 1436405 1542485 1517818 2031041 1284843 1607669 1017690 1504553 1417882 1851005 1641662 1249514 1374528 1410262 1809322 1761457 PHTHALATE 1825 2761 1322 1240 1084 1922 1073 PYRUVIC ACID 98832 30733 89607 28898 170888 1083310 67756 133646 48796 47102 102820 103498 113101 58052 76597 142090 50948 64758 131033 80695 86385 153397 84294 128757 65810 121980 QUINIC ACID 531985 572102 292322 267033 136129 3040 465893 1069166 236454 290541 2107 1429501 562233 683735 1241088 101471 431725 283818 648506 213347 RETINOIC ACID 168236 178322 4533 22579 6809 40128 10265 26829 1102 60045 116286 50903 12846 187585 63610 35463 94940 7665 45967 33116 28531 121395 46027 28154 21361 17888 35162 S-ADENOSYLHOMOCYSTEINE 6798 4363 6802 21266 12350 18150 8083 6767 6150 11778 22392 6780 18429 6737 6090 7114 8721 6693 6699 4607 7683 7364 STEARIC ACID 2881505 3332302 2748300 3086981 2646362 2965839 2986594 3157873 2779053 3123512 3320513 2895453 2710420 3374139 2995206 2951791 2992084 2864477 2993127 3079015 3111909 3609854 3387339 3199355 3077398 3126430 3533288 SUCCINATE 209969 131990 189646 88681 175715 143059 209599 148885 1696 147695 271908 172004 191411 243283 176064 201974 292203 140435 188381 165973 157293 195325 165523 161118 144447 148986 104449 TRYPTOPHAN 1272698 1246561 1806142 920316 1684192 1434315 1500858 1532843 12731 2021852 1513307 1635033 1223632 1300464 1499220 1449344 901365 879355 1592545 1187573 1682172 1479992 1442640 1502148 1740762 1359202 1524834 TYROSINE 496045 697395 1032447 440068 946957 816538 675144 919425 17427 1051842 637426 754524 756039 830396 989683 704277 306848 504497 916073 636673 1038304 896486 718991 741173 899099 883600 903115 URIC ACID 6304702 6226306 5980668 4479421 6674169 7343304 6916796 6930718 314170 6904332 7072311 6435392 7394737 7309494 6852798 6347497 6677321 6092183 7896852 7420888 6822948 7187969 6506758 7094460 7035969 6426670 7101627 URIDINE (M-H) 2055913 2340033 2156327 1516871 1585016 1501610 1592473 2513937 9564 1694394 2037154 2555715 2112352 1684424 2058714 2190727 1731882 1638380 2223778 2222714 1425710 1392785 2437684 2106734 2138677 2416441 1577844 URSODIOL-2 WATER 118181 20643 155311 69438 38538 284888 254497 120825 132686 34563 274709 203228 134134 217187 67153 229021 48906 181483 287029 208820 210856 119558 173805 108200 108351 323127 VALINE 110765 46922 59689 98959 102863 115168 1786 86074 71797 57990 109748 81436 94671 90775 75922 79360 111974 3995 XANTHINE 526824 409906 461762 126485 320989 315242 531289 339760 2073 289461 360833 659244 507099 404900 488967 426390 390153 250050 431352 315841 527689 465549 505312 396052 500071 284718 337064 XANTHOSINE 5'-PHOSPHATE 9274 9655 10718 6207 16772 10217 9639 19040 10454 5816 9539 10194 10483 10325 12815 10630 8095 13105 10070 17950 14246 24949 9526 10311 8432 XYLOSE 214203 227129 491207 244618 732932 372914 650532 365468 2887 306906 342094 249734 305769 303679 249909 92967 293248 629351 306365 465131 438347 191691 386083 333107 518769 295951 112508 metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type 3-HYDROXY-3-METHYL-GLUTARIC ACID 162.0524 1.605 1662 4-METHYL-2-OXOPENTANOATE 130.0633 4.744 70 5-OXOPROLINE 129.043 1.123 7405 ARACHIDIC ACID 312.3032 23.552 10467 AZELAIC ACID 188.105 10.709 2266 CHOLATE 408.2867 20.323 221493 CIS-9-PALMITOLEIC ACID 254.2255 22.546 445638 CORTISONE (M-H) 360.1944 13.353 222786 D-MANNITOL 182.0779 0.64 6251 D-SORBITOL (M+H) 182.0779 0.64 5780 D-TAGATOSE 180.0635 0.635 90008 ELAIDIC ACID 282.2568 22.885 637517 GLUTAMATE 147.0524 0.851 33032 GLYCERALDEHYDE 90.0316 0.678 79014 GLYCERIC ACID 106.0265 0.729 439194 HIPPURIC ACID 179.0585 4.782 464 HYPOXANTHINE 136.0381 1.078 790 ISOLEUCINE 131.0946 1.586 6306 L-HISTIDINE 155.0691 0.596 6274 L-METHIONINE SULFOXIMINE 180.0564 0.866 89034 LINOLEIC ACID 280.2411 22.689 5280450 MYRISTIC ACID 228.2094 22.415 11005 N-ACETYL-L-ALANINE 131.0582 1.439 88064 N-ACETYLGLYCINE 117.0426 0.881 1097 N-ACETYLNEURAMINIC ACID 309.1038 0.683 444885 O-ACETYLSERINE 147.0524 0.851 99478 PANTOTHENIC ACID 219.1108 3.257 6613 PARAXANTHINE 180.0645 4.397 4687 PHENYLALANINE 165.079 2.489 6140 PHTHALATE 166.0271 1.332 1017 PYRUVIC ACID 88.0162 0.863 1060 QUINIC ACID 192.063 0.712 6508 RETINOIC ACID 300.2076 22.473 444795 S-ADENOSYLHOMOCYSTEINE 384.1197 1.504 439155 STEARIC ACID 284.2724 23.161 5281 SUCCINATE 118.0268 1.291 1110 TRYPTOPHAN 204.0887 3.569 6305 TYROSINE 181.0738 1.295 6057 URIC ACID 168.0284 0.989 1175 URIDINE (M-H) 244.0701 1.32 6029 URSODIOL-2 WATER 392.2925 21.661 31401 VALINE 117.078 0.877 6287 XANTHINE 152.0334 1.275 1188 XANTHOSINE 5'-PHOSPHATE 364.0445 1.137 73323 XYLOSE 150.0525 0.715 135191