metabolite_name 101901 101902 101903 101904 101905 101906 101907 101908 101909 101910 2-Deoxyglucose 6-phosphate 0 0 0 0 0 0 0 0 0 0 2-Hydroxybutyrate 0 0 0 0 0 538 628 244 200 282 2-Hydroxyglutarate 0 24 62 18 19 60 150 63 58 139 2-Isopropylmalate 0 0 0 0 0 0 0 0 0 0 2-Oxoglutarate 0 0 0 0 0 0 0 0 0 0 2,5-Dihydroxybenzoate 0 0 0 0 0 0 0 0 0 0 3-(4-Hydroxyphenyl)propionate 0 74 161 135 0 0 0 0 0 0 3-Hydroxy-3-methylglutarate 0 0 0 0 0 0 0 0 0 0 3-Hydroxybutyrate 0 75 124 70 0 208 331 111 109 134 3-Methylbutanoate 0 113 263 85 0 89 72 37 52 69 3-Phenyllactate 0 15 11 0 0 106 170 71 0 114 3-Ureidopropionate 0 0 0 0 0 0 0 0 0 0 4-Methyl-2-oxopentanoate 0 0 0 0 0 0 15 15 0 18 4-Methylthio-2-oxobutyrate 0 0 0 0 0 0 0 0 0 0 5-Oxoproline 28 34 29 22 26 75 391 219 282 172 Acetyl CoA 0 0 0 0 0 0 0 0 0 0 ADP 0 0 0 0 0 0 0 0 0 0 Allantoate 0 0 0 0 0 0 0 0 0 0 AMP 0 0 0 0 0 0 0 0 0 0 Argininosuccinate 0 0 0 0 0 12 32 24 20 28 Azelate 16 15 19 12 13 11 9.2 13 10 14 Butyrate 896 1927 5972 891 409 1717 1470 744 1034 658 Carbamoylaspartate 0 0 0 0 0 0 0 0 0 0 Cholate 1490 696 817 727 1850 261 361 1528 2996 817 cis-Aconitate 0 0 0 0 0 0 0 0 0 0 Citramalate 0 0 0 0 0 0 0 0 0 0 Citrate 9.2 15 42 0 0 14 17 15 19 6.9 CMP 0 0 9.9 0 9.2 0 0 0 0 0 Cysteate 0 0 0 0 0 0 0 0 0 0 Cysteine S-sulfate 72 42 48 16 24 552 1400 688 956 393 Deoxycholic acid 381 498 352 367 652 0 0 0 0 0 Dodecanedioate 0 0 0 0 0 0 0 0 0 0 dTMP 0 13 23 8.7 14 0 0 0 0 0 G6P 0 0 0 0 0 0 0 0 0 0 Glucuronate 0 0 0 0 0 0 0 0 0 0 Glutarate 0 0 41 0 0 0 0 48 0 74 Glycerophosphate 0 0 0 0 0 0 0 0 0 0 Glycolate 602 450 750 303 361 985 851 551 953 585 Hippurate 0 0 0 0 0 0 0 0 0 0 Isethionate 156 148 226 127 232 75 51 100 196 149 Isobutyryl CoA 0 0 0 0 0 0 0 0 0 0 Isocitrate 0 0 0 0 0 0 0 0 0 0 Lactate 1996 2464 2401 2183 2638 14816 12780 6030 9602 8503 Malate 45 39 60 20 23 138 198 142 130 241 Malonate 0 0 0 0 0 0 0 0 0 0 Mucate 0 0 0 0 0 98 80 122 113 41 N-Acetyl-beta-alanine 0 0 0 0 0 0 57 31 53 34 N-Acetylaspartate 41 36 53 8.5 18 192 444 34 15 66 N-Acetylglucosamine 1-phosphate 0 0 9.8 0 0 0 0 0 0 0 N-Acetylglucosamine 6-phosphate 0 0 0 0 0 0 0 0 0 0 N-Acetylglutamate 45 62 92 39 45 56 69 36 45 68 N-Acetylmethionine 0 0 0 0 0 0 39 46 42 79 N-Acetylneuraminate 139 47 27 0 46 615 287 35 94 163 N-Formylaspartate 0 0 0 0 0 0 0 0 0 0 NAD+ 68 87 122 60 57 66 72 54 0 53 Nicotinate 0 0 70 60 0 0 0 62 0 61 Orotate 0 0 0 0 0 0 0 0 0 0 p-Hydroxyphenylacetate 395 452 743 296 486 653 0 137 193 322 Pantothenate 62 32 36 20 26 20 39 91 92 42 Pentanoate 70 116 402 89 45 0 0 0 0 0 Phenaceturate 0 0 0 0 0 0 0 0 0 0 Pimelate 0 0 0 0 0 0 0 0 0 0 Proline betaine 0 0 0 0 0 0 0 0 0 0 Propionate 599 1137 3604 990 448 1578 1150 786 1515 963 Succinate 206 107 187 67 75 3816 2967 1629 1458 3204 Taurocholate 435 75 99 206 100 444 611 1823 1284 420 threo-beta-methylaspartate + Glu 2066 1198 1553 1195 1074 11947 23340 8910 11698 12067 Threonate 179 148 228 115 138 489 759 722 1174 530 trans-Aconitate 0 0 0 0 0 0 0 0 0 0 UDP-glucose 0 0 0 0 0 16 34 0 0 0 UDP-N-acetylglucosamine 0 0 0 0 0 0 0 0 0 0 UMP 0 0 0 0 0 0 0 0 0 0 Urate 56 0 0 33 38 51 116 243 270 249 metabolite_name RefMet name Formula Mass REGNO KEGG ID 2-Deoxyglucose 6-phosphate C06369 2-Hydroxybutyrate 2-hydroxybutyric acid C4H8O3 104.0473 57474 C05984 2-Hydroxyglutarate 2-hydroxyglutaric acid C5H8O5 148.0372 37369 C02630 2-Isopropylmalate 2-isopropylmalic acid C7H12O5 176.0685 2004 C02504 2-Oxoglutarate Oxoglutaric acid C5H6O5 146.0215 37135 C00026 2,5-Dihydroxybenzoate Gentisic acid C7H6O4 154.0266 37104 C00628 3-(4-Hydroxyphenyl)propionate C01744 3-Hydroxy-3-methylglutarate 3-Hydroxymethylglutaric acid C6H10O5 162.0528 37215 C03761 3-Hydroxybutyrate beta-hydroxybutyric acid C4H8O3 104.0473 1282 C01089 3-Methylbutanoate Isovaleric acid C5H10O2 102.0681 246 C08262 3-Phenyllactate C05607 3-Ureidopropionate Ureidopropionic acid C4H8N2O3 132.0535 37033 C02642 4-Methyl-2-oxopentanoate Ketoleucine C6H10O3 130.063 37370 C00233 4-Methylthio-2-oxobutyrate 2-Oxo-4-methylthiobutanoic acid C5H8O3S 148.0194 1652 C01180 5-Oxoproline Pyroglutamic acid C5H7NO3 129.0426 37171 C01879 Acetyl CoA Acetyl-CoA C23H38N7O17P3S 809.1258 50043 C00024 ADP ADP C10H15N5O10P2 427.0294 37737 C00008 Allantoate Allantoic acid C4H8N4O4 176.0546 37664 C00499 AMP AMP C10H14N5O7P 347.0631 37043 C00020 Argininosuccinate Argininosuccinic acid C10H18N4O6 290.1226 37046 C03406 Azelate C08261 Butyrate Butyric acid C4H8O2 88.0524 26 C00246 Carbamoylaspartate Carbamoylaspartate C5H8N2O5 176.043323 78599 C00438 Cholate Cholic acid C24H40O5 408.2876 36243 C00695 cis-Aconitate Cis-Aconitic acid C6H6O6 174.0164 37059 C00417 Citramalate Citramalic acid C5H8O5 148.0372 51926 C02614 Citrate Citric acid C6H8O7 192.027 37071 C00158 CMP CMP C9H14N3O8P 323.0519 37072 C00055 Cysteate Cysteic acid C3H7NO5S 169.0045 49870 C00506 Cysteine S-sulfate Cysteine-S-sulfate C3H7NO5S2 200.9766 37392 C05824 Deoxycholic acid C04483 Dodecanedioate Dodecanedioic acid C12H22O4 230.1518 1933 C02678 dTMP dTMP C10H15N2O8P 322.0566 37671 C00364 G6P Glucose-6-phosphate C6H13O9P 260.0297 37776 C00092 Glucuronate Glucuronic acid C6H10O7 194.0427 49880 C00191 Glutarate Glutaric acid C5H8O4 132.0423 37356 C00489 Glycerophosphate sn-glycero-3-phosphate C3H9O6P 172.0137 37088 C00093 Glycolate Glycolic acid C2H4O3 76.016 37080 C00160 Hippurate Hippuric acid C9H9NO3 179.0582 37382 C01586 Isethionate 2-Hydroxyethanesulfonate C2H6O4S 125.9987 38409 C05123 Isobutyryl CoA Isobutyryl-CoA C25H42N7O17P3S 837.1571 37679 C00630 Isocitrate Isocitric acid C6H8O7 192.027 37902 C00311 Lactate Lactic acid C3H6O3 90.0317 37125 C00186 Malate Malic acid C4H6O5 134.0215 37105 C00711 Malonate Malonic acid C3H4O4 104.011 1964 C00383 Mucate C00879 N-Acetyl-beta-alanine N-acetyl-beta-alanine C5H9NO3 131.0582 50591 C01073 N-Acetylaspartate N-Acetylaspartic acid C6H9NO5 175.0481 37441 C01042 N-Acetylglucosamine 1-phosphate N-acetyl-D-glucosamine-1-phosphate C8H16NO9P 301.0563 37754 C04501 N-Acetylglucosamine 6-phosphate N-Acetyl-Glucosamine 6-Phosphate C8H16NO9P 301.0563 37580 C00357 N-Acetylglutamate N-acetylglutamic acid C7H11NO5 189.0637 49869 C00624 N-Acetylmethionine N-acetylmethionine C7H13NO3S 191.0616 53852 C02712 N-Acetylneuraminate N-acetylneuraminate C11H19NO9 309.106 49898 C00270 N-Formylaspartate C01044 NAD+ NAD+ C21H28N7O14P2 664.117 71883 C00003 Nicotinate Nicotinic acid C6H5NO2 123.032 37821 C00253 Orotate Orotic acid C5H4N2O4 156.0171 37146 C00295 p-Hydroxyphenylacetate P-Hydroxyphenylacetic acid C8H8O3 152.0473 37028 C00642 Pantothenate Pantothenic acid C9H17NO5 219.1107 49832 C00864 Pentanoate Valeric acid C5H10O2 102.0681 27 C00803 Phenaceturate C05598 Pimelate Pimelic acid C7H12O4 160.0736 1973 C02656 Proline betaine Proline betaine C7H13NO2 143.0946 38560 C10172 Propionate Propionic acid C3H6O2 74.0368 25 C00163 Succinate Succinic acid C4H6O4 118.0266 1966 C00042 Taurocholate Taurocholic acid C26H45NO7S 515.2917 36987 C05122 threo-beta-methylaspartate + Glu C03618 Threonate D-Threonic acid C4H8O5 136.0372 37513 C01620 trans-Aconitate Trans-Aconitic acid C6H6O6 174.0164 37521 C02341 UDP-glucose UDP-glucose C15H24N2O17P2 566.055 37181 C00029 UDP-N-acetylglucosamine UDP-N-acetylglucosamine C17H27N3O17P2 607.0816 37184 C00043 UMP UMP C9H13N2O9P 324.0359 37182 C00105 Urate Uric acid C5H4N4O3 168.0283 37183 C00366