metabolite_name FMT1 FMT2 FMT3 FMT4 FMT5 FMT6 FMT7 FMT8 FMT9 FMT10 FMT11 FMT12 FMT13 FMT14 FMT15 FMT16 FMT17 FMT18 Acetyl CoA 15 31 31 22 22 22 43 36 40 19 19 13 7.8 10 9.2 8.2 18 14 ADP 79 43 40 28 36 30 44 39 37 36 51 18 14 17 11 11 18 19 AMP 85 56 44 129 112 89 75 50 49 138 133 124 59 29 23 27 33 80 Azelate 98 80 79 51 57 58 65 99 70 91 52 79 76 72 85 77 88 82 Butyrate 617 308 352 167 238 340 709 354 443 632 376 643 1372 693 864 824 1129 1539 Cholate 35 29 25 96 128 597 35 32 25 122 192 139 691 1260 502 834 352 621 cis-Aconitate 0 7.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Citraconate 5.3 8.7 6.0 3.2 0 4.4 0 0 0 4.1 6.3 0 3.8 0 4.9 0 4.0 0 Citramalate 21 57 24 16 17 13 0 27 7.4 15 9.1 9.5 29 21 25 21 22 10 Citrate 307 623 55 101 152 84 123 152 126 164 157 137 57 43 40 40 33 122 CMP 8.4 6.8 10 22 16 13 16 11 10 34 19 25 13 7.4 12 11 9.5 18 Cysteate 59 35 30 40 37 41 47 36 46 56 45 49 5.9 6.7 7.4 9.9 0 10 Cysteine S-sulfate 0 0 0 0 0 0 0 0 0 0 0 0 8.0 6.5 0 0 0 7.0 DCA 72 47 57 0 0 0 0 0 0 11 0 13 81 179 179 223 227 113 Decanoate 0 0 0 0 0 0 0 0 0 0 0 0 9.7 7.4 9.9 7.5 7.3 10 Dodecanedioate 6.8 7.1 1.5 6.1 7.7 8.5 0 0 0 13 6.8 10 38 28 36 29 33 34 dTMP 25 12 19 21 19 17 20 17 20 45 26 36 27 23 27 22 19 36 F6P 40 32 35 38 33 34 40 30 34 57 42 33 18 0 0 0 0 15 FAD 29 15 10 13 13 10 26 0 18 28 26 24 12 11 8.5 6.1 9.1 11 Fumarate 0 63 0 0 0 28 0 54 0 0 0 0 0 0 20 0 0 0 G1P 25 22 23 35 39 32 29 27 15 38 26 21 16 0 0 0 0 0 G6P 260 168 133 168 181 147 195 133 110 249 249 132 28 21 28 15 19 31 Glutarate 92 66 78 35 26 35 30 0 18 47 56 44 80 38 63 28 25 29 Glycerate 227 0 0 105 116 143 132 149 0 194 0 169 125 144 112 0 0 191 Glycerophosphate 179 155 117 94 142 163 121 237 109 141 131 125 78 72 51 74 84 87 Glycolate 209 273 322 249 265 257 0 413 269 265 282 215 401 337 326 387 305 362 Heptanoate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8.2 Hexanoate 0 0 0 0 0 0 0 0 0 20 0 14 12 14 15 0 8.7 21 Isethionate 38 26 32 26 31 31 39 39 33 57 33 65 12 17 0 0 0 0 Isocitrate 13 15 0 13 12 13 21 13 14 0 0 0 0 0 0 0 0 0 Lactate 880 1130 1051 1042 1812 1176 1081 1563 751 1169 1222 1166 1735 4521 1539 1611 1440 1919 Malate 255 642 155 126 202 138 96 182 88 275 137 173 38 38 42 30 30 37 Malonate 256 342 289 129 157 185 200 419 224 199 109 141 0 0 0 0 0 0 N-Acetylaspartate 71 133 68 92 75 90 63 58 46 180 99 116 76 90 44 51 81 102 N-Acetylglucosamine 1-phosphate 96 52 47 35 50 56 37 40 32 50 46 31 21 19 15 26 26 65 N-Acetylglucosamine 6-phosphate 91 69 65 35 53 53 75 85 71 56 39 27 17 15 17 30 24 37 N-Acetylglutamate 248 233 186 109 90 100 196 115 171 173 147 113 66 64 43 44 53 76 N-Acetylmethionine 18 16 49 11 9.7 11 16 11 17 10 8.9 6.1 11 5.1 14 9.8 8.0 13 N-Acetylneuraminate 56 49 53 22 18 23 17 0 20 30 30 27 8.4 7.2 0 12 6.7 20 NAD+ 1096 444 450 470 371 340 902 372 602 497 739 336 256 270 201 228 274 343 NADP+ 51 22 23 18 25 18 43 31 31 14 23 16 12 11 11 11 13 13 Nicotinate 104 137 173 99 114 132 72 170 82 152 41 128 21 75 0 0 24 21 Octanoate 0 0 0 0 0 0 0 0 0 0 0 0 12 11 8.8 7.1 6.8 12 O-Phosphoserine 50 31 25 15 27 19 75 77 55 17 16 11 8.1 5.9 6.7 11 8.2 13 Pantothenate 9.4 0 0 11 6.3 0 0 0 0 18 11 17 0 8.0 5.3 3.6 6.7 7.1 Pelargonate 14 12 11 6.7 7.4 13 20 22 11 15 0 9.7 26 25 27 21 28 27 Pentanoate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356 0 0 0 Phthalate 4.0 3.0 3.3 2.5 2.6 2.5 2.2 2.2 1.9 3.8 3.6 3.5 2.6 3.1 3.3 2.4 2.2 2.0 p-Hydroxyphenylacetate 156 107 0 0 0 0 0 0 0 0 0 0 0 0 0 226 100 293 Pimelate 22 8.0 14 9.7 13 7.9 11 8.3 11 19 25 13 8.9 6.9 9.8 5.5 8.4 7.1 Proline betaine 16 15 8.5 3.9 4.6 4.5 13 25 12 4.9 0 4.4 10 5.3 11 10 13 15 Propionate 3431 3153 3518 2280 2872 4450 5057 3318 4391 3545 1896 3474 9132 5902 6336 4956 5660 8975 Ru5P 34 24 45 39 29 21 39 0 0 96 34 60 0 0 0 0 0 0 S7P 69 59 58 50 45 44 62 45 60 65 47 49 8.6 6.7 0 0 14 20 Sebacate 4.9 3.8 3.4 3.1 3.9 4.1 4.9 7.8 8.5 5.2 5.4 5.5 7.8 7.0 7.4 8.3 7.7 8.7 Shikimate 250 187 117 153 163 211 190 203 177 44 36 29 50 40 30 51 38 72 Succinate 3691 7612 2872 1535 1443 1555 1745 3961 1590 2598 1693 1911 955 622 558 482 522 654 Taurocholate 125 294 276 254 149 474 87 180 102 988 640 492 55 218 60 59 49 68 Threonate 152 203 204 93 131 214 156 243 159 154 177 265 161 78 180 299 354 484 trans-4-Hydroxy-3-methoxycinnamate 44 18 43 29 49 42 46 54 18 26 0 0 46 31 18 21 23 17 UDP 50 26 32 19 33 33 58 29 33 33 44 18 12 15 15 14 15 22 UDP-glucose 44 25 23 9.5 14 14 41 12 17 14 36 9.6 8.2 10 8.4 6.4 9.0 9.6 UDP-glucuronate 23 0 0 0 0 0 18 0 14 0 0 0 0 0 0 0 0 0 UDP-N-acetylglucosamine 136 45 51 15 29 39 73 33 58 21 44 17 27 34 29 38 36 54 UMP 46 20 27 95 77 60 40 41 27 132 97 71 30 18 24 17 22 59 Urate 64 60 54 66 57 48 39 61 43 99 77 81 55 64 49 42 55 68 2,5-Dihydroxybenzoate 23 21 18 15 18 20 13 23 0 17 0 14 40 33 28 19 22 21 2-Hydroxybutyrate 0 0 0 0 0 0 0 0 0 0 0 0 22 21 0 0 0 0 2-Hydroxyglutarate 625 775 271 238 223 287 389 162 250 133 156 174 33 29 22 30 38 35 2-Hydroxypentanoate 132 118 107 52 56 60 53 105 55 0 58 0 193 126 0 0 0 0 2-Isopropylmalate 2.5 4.1 2.6 3.8 2.2 2.7 0 2.9 3.6 2.4 0 0 3.8 0 0 0 0 0 2-Oxoglutarate 1197 626 500 929 472 498 628 0 373 1005 1140 370 166 0 0 0 0 0 2-Oxoisopentanoate 0 0 0 0 0 0 0 0 0 42 0 0 28 0 0 0 0 0 3-Hydroxybutyrate 154 94 65 43 33 39 41 70 45 99 72 69 61 56 46 73 74 44 3-Methylbutanoate 233 136 125 88 107 176 220 146 180 159 79 199 183 100 120 227 299 468 3PG 98 105 74 48 42 35 62 109 41 43 55 28 21 19 24 21 16 37 3-Phenyllactate 192 128 142 73 94 99 169 149 129 249 211 200 126 90 100 123 118 115 3-Phenylpropionate 464 293 331 293 315 320 456 292 369 303 408 302 307 253 228 255 257 230 4-Oxopentanoate 0 0 34 0 26 26 0 30 0 0 0 20 31 35 32 20 34 20 4-Pyridoxate 13 12 13 6.1 4.7 6.2 4.4 8.8 6.6 11 5.7 7.1 12 9.3 14 9.7 11 11 5-Oxoproline 1680 654 339 1094 1217 869 356 341 102 1198 854 1029 74 528 781 507 152 219 metabolite_name RefMet name Formula Mass MW structure KEGG ID quantitated m/z retention times Acetyl CoA Acetyl-CoA C23H38N7O17P3S 809.1258 50043 C00024 403.5596973 13.4306536 ADP ADP C10H15N5O10P2 427.0294 37737 C00008 426.0244961 12.87530898 AMP AMP C10H14N5O7P 347.0631 37043 C00020 346.0575256 14.53973532 Azelate Azelaic acid C9H16O4 188.1049 1976 C08261 187.1000106 12.09757816 Butyrate Butyric acid C4H8O2 88.0524 26 C00246 87.04754032 13.83302193 Cholate Cholic acid C24H40O5 408.2876 36243 C00695 407.2831449 21.73523623 cis-Aconitate cis-Aconitic acid C6H6O6 174.0164 37059 C00417 173.0117369 9.239625386 Citraconate Citraconic acid C5H6O4 130.0266 2018 C02226 129.0199011 10.39802906 Citramalate Citramalic acid C5H8O5 148.0372 51926 C02614 147.0316105 10.33579912 Citrate Citric acid C6H8O7 192.027 37071 C00158 191.0222914 9.367025385 CMP CMP C9H14N3O8P 323.0519 37072 C00055 322.0475025 14.13096409 Cysteate Cysteic acid C3H7NO5S 169.0045 49870 C00506 167.9988186 12.55969185 Cysteine S-sulfate Cysteine-S-sulfate C3H7NO5S2 200.9766 37392 C05824 199.9732423 12.71650328 DCA Deoxycholic acid C24H40O4 392.2927 36282 C04483 391.2883999 22.99547648 Decanoate Capric acid C10H20O2 172.1463 32 C01571 171.1414508 17.30663648 Dodecanedioate Dodecanedioic acid C12H22O4 230.1518 1933 C02678 229.1465828 13.08229348 dTMP dTMP C10H15N2O8P 322.0566 37671 C00364 321.0503757 14.16344971 F6P Fructose 6-phosphate C6H13O9P 260.029719 38436 C00085 259.0246831 13.70445706 FAD FAD C27H33N9O15P2 785.1571 37681 C00016 784.1506224 17.34398407 Fumarate Fumaric acid C4H4O4 116.011 37095 C00122 115.004998 9.399853918 G1P Glucose 1-phosphate C6H13O9P 260.0297 49864 C00103 259.0236217 13.53191056 G6P Glucose 6-phosphate C6H13O9P 260.0297 37776 C00092 259.0246929 13.82351528 Glutarate Glutaric acid C5H8O4 132.0423 37356 C00489 131.0366058 10.43156466 Glycerate Glyceric acid C3H6O4 106.0266 37097 C00258 105.021178 13.31780046 Glycerophosphate sn-Glycero-3-phosphate C3H9O6P 172.0137 37088 C00093 171.0082855 12.06055547 Glycolate Glycolic acid C2H4O3 76.016 37080 C00160 75.01144391 11.80135585 Heptanoate Heptylic acid C7H14O2 130.0994 29 C17714 129.0934511 15.68539664 Hexanoate Caproic acid C6H12O2 116.0837 28 C01585 115.0783141 15.12976114 Isethionate 2-Hydroxyethanesulfonate C2H6O4S 125.9987 38409 C05123 124.9931902 12.35743794 Isocitrate Isocitric acid C6H8O7 192.027 37902 C00311 191.0219481 9.181842428 Lactate Lactic acid C3H6O3 90.0317 37125 C00186 89.02674018 13.00195949 Malate Malic acid C4H6O5 134.0215 37105 C00711 133.0160555 9.757743681 Malonate Malonic acid C3H4O4 104.011 1964 C00383 103.005655 9.016626866 N-Acetylaspartate N-Acetylaspartic acid C6H9NO5 175.0481 37441 C01042 174.0423207 11.03896136 N-Acetylglucosamine 1-phosphate N-Acetyl-D-glucosamine-1-phosphate C8H16NO9P 301.0563 37754 C04501 300.0514318 14.18212006 N-Acetylglucosamine 6-phosphate N-Acetylglucosamine 6-phosphate C8H16NO9P 301.0563 38205 C00357 300.0518644 14.68834816 N-Acetylglutamate N-Acetylglutamic acid C7H11NO5 189.0637 49869 C00624 188.058386 11.55291773 N-Acetylmethionine N-Acetylmethionine C7H13NO3S 191.0616 53852 C02712 190.056462 16.72152279 N-Acetylneuraminate N-Acetyl-alpha-neuraminic acid C11H19NO9 309.106 37419 C00270 308.1016296 19.68979693 NAD+ NAD+ C21H28N7O14P2 664.117 71883 C00003 662.1047645 23.19661566 NADP+ NADP+ C21H29N7O17P3 744.0833 67508 C00006 742.0692512 14.37588657 Nicotinate Nicotinic acid C6H5NO2 123.032 37821 C00253 122.0266557 13.81286358 Octanoate C06423 143.1081665 16.23847916 O-Phosphoserine Phosphoserine C3H8NO6P 185.0089 37174 C01005 184.0038976 11.97183557 Pantothenate Pantothenic acid C9H17NO5 219.1107 49832 C00864 218.1055363 17.97976033 Pelargonate Pelargonic acid C9H18O2 158.1307 31 C01601 157.124349 16.76546603 Pentanoate Valeric acid C5H10O2 102.0681 27 C00803 101.0628284 14.55196157 Phthalate Phthalic acid C8H6O4 166.0266 38024 C01606 165.0217323 10.83012319 p-Hydroxyphenylacetate p-Hydroxyphenylacetic acid C8H8O3 152.0473 37028 C00642 151.0365105 15.47203705 Pimelate Pimelic acid C7H12O4 160.0736 1973 C02656 159.0673726 11.37173905 Proline betaine Proline betaine C7H13NO2 143.0946 38560 C10172 144.1021176 16.5816922 Propionate Propionic acid C3H6O2 74.0368 25 C00163 73.03124809 12.86608581 Ru5P C00199 229.0131693 12.79160014 S7P Sedoheptulose 7-phosphate C7H15O10P 290.0403 50236 C05382 289.0336134 14.08889675 Sebacate Sebacic acid C10H18O4 202.1205 1930 C08277 201.1152646 12.42562343 Shikimate Shikimic acid C7H10O5 174.0528 38244 C00493 173.0526311 16.54962052 Succinate Succinic acid C4H6O4 118.0266 1966 C00042 117.0215267 9.814569915 Taurocholate Taurocholic acid C26H45NO7S 515.2917 36987 C05122 514.2872823 22.42811515 Threonate D-Threonic acid C4H8O5 136.0372 37513 C01620 135.0412792 14.66825596 trans-4-Hydroxy-3-methoxycinnamate trans-Ferulic acid C10H10O4 194.0579 37517 C01494 193.0462565 16.12651311 UDP UDP C9H14N2O12P2 404.0022 37189 C00015 402.9973413 12.33262015 UDP-glucose UDP-glucose C15H24N2O17P2 566.055 37181 C00029 565.0481094 15.57638195 UDP-glucuronate UDP-glucuronic acid C15H22N2O18P2 580.0343 37509 C00167 579.0307673 12.75689559 UDP-N-acetylglucosamine UDP-N-acetylglucosamine C17H27N3O17P2 607.0816 37184 C00043 606.0760796 15.94472992 UMP UMP C9H13N2O9P 324.0359 37182 C00105 323.0303176 13.85972304 Urate Uric acid C5H4N4O3 168.0283 37183 C00366 167.0249072 15.11107934 2,5-Dihydroxybenzoate Gentisic acid C7H6O4 154.0266 37104 C00628 153.0208301 14.24110687 2-Hydroxybutyrate 2-Hydroxybutyric acid C4H8O3 104.0473 1281 C05984 103.0415956 13.95212232 2-Hydroxyglutarate 2-Hydroxyglutaric acid C5H8O5 148.0372 37369 C02630 147.0318849 10.42317271 2-Hydroxypentanoate 2-Hydroxyvaleric acid C5H10O3 118.063 1284 - 117.0575493 14.67812679 2-Isopropylmalate 2-Isopropylmalic acid C7H12O5 176.0685 2004 C02504 175.063138 11.3300196 2-Oxoglutarate Oxoglutaric acid C5H6O5 146.0215 37135 C00026 145.0124468 9.732177428 2-Oxoisopentanoate C00141 115.0420622 13.48647248 3-Hydroxybutyrate 3-Hydroxybutyric acid C4H8O3 104.0473 1282 C01089 103.0416645 14.23696061 3-Methylbutanoate Isovaleric acid C5H10O2 102.0681 246 C08262 101.0627531 14.69038207 3PG 3-Phosphoglyceric acid C3H7O7P 185.9929 51044 C00197 184.9873909 9.945912246 3-Phenyllactate C05607 165.0480957 15.64226934 3-Phenylpropionate Hydrocinnamic acid C9H10O2 150.0681 37413 C05629 149.0533885 15.44724486 4-Oxopentanoate - 115.0418633 13.96850234 4-Pyridoxate 4-Pyridoxic acid C8H9NO4 183.0532 37027 C00847 182.0470745 15.43650036 5-Oxoproline Pyroglutamic acid C5H7NO3 129.0426 37171 C01879 128.0371707 14.27862147