metabolite_name C1_d0 C2_d0 C3_d0 C4_d0 C5_d0 C6_d0 C1_d1 C2_d1 C3_d1 C4_d1 C5_d1 C6_d1 AE1_d0 AE2_d0 AE3_d0 AE4_d0 AE5_d0 AE6_d0 AE7_d0 AE1_d1 AE2_d1 AE3_d1 AE4_d1 AE5_d1 AE6_d1 AE7_d1 2-Hydroxybutyric acid 50 33 36 38 20 22 70 46 60 20 40 30 40 41 23 39 42 88 32 40 36 25 40 61 53 31 2-Oxoglutaric acid 13 18 20 15 23 20 2-Oxoisovaleric acid 15 15 18 12 13 15 21 13 24 10 18 16 15 16 14 18 22 18 15 16 16 12 18 19 17 2-Phosphoglyceric acid 3-Hydroxybutyric acid 45 34 32 30 29 27 169 42 44 25 63 30 53 37 27 63 96 50 31 50 52 31 64 86 41 21 3-Phosphoglyceric acid 6-Phosphogluconic acid Acetyl CoA_divalent Adenine Adenosine ADP Ala 509 325 296 356 412 395 233 330 401 360 464 395 295 286 339 190 209 384 303 325 339 332 245 222 336 391 AMP Anthranilic acid Arg 108 77 76 75 57 67 58 91 81 111 92 80 82 58 59 37 57 96 75 86 82 60 89 68 95 79 Asn 75 49 35 42 51 28 39 60 44 56 52 39 46 46 37 39 47 41 49 48 57 37 49 52 37 54 Asp 5.8 3.5 6.5 3.5 3.4 3.2 5.3 4.5 6.5 3.2 33 3.6 5.6 3.2 2.6 3.7 3.6 5 2.3 3 4 4.1 31 4 5 2.9 ATP Betaine 64 67 40 54 72 46 60 56 56 54 85 39 80 65 77 52 64 45 83 89 65 62 47 61 42 77 Betaine aldehyde_+H2O cAMP Carnosine CDP cGMP Choline 15 19 15 12 16 13 17 16 20 15 27 16 20 16 16 17 16 13 19 19 14 16 17 15 11 17 cis-Aconitic acid 14 11 7.3 9.3 12 18 11 11 8.7 9 6.9 8 10 11 11 6.1 9.1 9.1 12 5.6 8.7 6.9 9.2 Citric acid 207 212 237 208 200 200 185 180 162 167 207 126 140 189 175 195 157 174 142 168 193 179 147 182 122 158 Citrulline 29 21 36 34 36 24 37 24 33 33 31 23 44 24 29 29 23 21 34 39 26 30 27 20 23 24 CMP CoA_divalent Creatine 129 20 33 44 10 51 50 56 56 54 16 63 38 28 43 23 13 61 35 36 31 41 27 15 56 28 Creatinine 69 76 74 64 65 46 66 71 74 64 66 45 67 50 46 50 71 76 71 69 47 45 56 74 63 72 CTP Cys 0.5 0.6 0.6 1.5 0.8 0.8 0.8 1 1.2 0.6 1 0.8 0.6 1 Cytidine Cytosine dATP dCTP Dihydroxyacetone phosphate dTDP dTMP dTTP Erythrose 4-phosphate Fructose 1,6-diphosphate Fructose 6-phosphate Fumaric acid GABA GDP Gln 582 603 523 519 555 537 506 544 557 558 549 516 518 547 449 490 595 555 628 579 546 447 473 568 506 671 Glu 56 30 71 29 24 54 66 52 76 24 57 56 46 21 20 27 27 77 43 43 27 21 50 32 90 27 Gluconic acid 4.1 4.5 5.3 5.3 9 4.9 3.7 4.8 5.3 6.2 4.2 4.6 4.7 6.6 6 4.4 5.3 3.6 4.2 5.1 4.3 6.1 4.2 4.7 4.2 Glucose 1-phosphate Glucose 6-phosphate Glutathione (GSH) Glutathione (GSSG)_divalent Gly 325 219 174 253 255 229 247 230 199 290 275 270 222 185 168 162 248 214 241 226 208 165 188 240 175 283 Glyceraldehyde 3-phosphate Glycerol 3-phosphate Glycolic acid Glyoxylic acid 46 9.7 13 12 GMP GTP Guanine Guanosine 1.6 His 87 81 67 72 74 60 64 85 80 76 77 70 80 78 67 66 72 81 75 76 81 69 70 72 71 77 Homoserine Hydroxyproline 23 14 21 10 9 6 13 16 17 13 7 5.6 13 11 13 6.5 12 32 9.2 23 19 13 6.2 19 15 9.4 Hypoxanthine 4.4 2.4 12 17 17 2.8 7.4 2.2 16 2.5 29 5.9 8.3 4.2 1.5 3.3 3.5 2.7 3.1 4.8 5.1 4.7 9.3 6.2 0.9 2.2 Ile 112 100 86 47 48 45 72 120 83 80 61 58 77 47 68 58 54 85 71 93 63 73 73 78 77 73 IMP Inosine 0.9 11 Isocitric acid 14 9.2 13 13 15 12 13 11 9.8 7.6 9 9 9.5 11 8 12 7.3 11 9.6 9.3 7.7 10 8.2 9 Lactic acid 3867 1960 7709 2213 2674 2920 1639 1934 7692 1375 3216 3818 2985 2343 2288 1635 1416 3217 1890 2815 2229 2460 2118 1818 3395 2253 Leu 160 152 133 81 80 66 120 181 139 119 104 104 127 90 99 81 98 141 120 134 109 102 105 119 131 101 Lys 252 195 180 165 145 133 164 260 216 240 154 216 186 186 154 116 193 242 201 180 257 176 134 232 211 202 Malic acid 8.8 8.4 6.9 8 7.8 11 7.3 8.6 20 6.4 6.3 5.6 6.8 6.2 6 6 7.6 4.7 6.1 6.6 7.1 5.3 6.3 7.1 6.5 Malonyl CoA_divalent Met 25 23 14 15 13 9.4 24 37 26 27 19 19 20 20 16 14 15 25 26 18 28 16 19 24 15 26 N,N-Dimethylglycine 6 5.2 3.5 3.7 4.7 2.7 5.5 4.8 4.4 3.6 5.6 2.3 5.2 4.4 4.1 4.6 4.5 3.8 4.5 5.5 5.1 4.2 4.7 4.6 3.1 3.9 NAD+ NADP+ Ornithine 65 63 46 37 67 37 44 68 46 52 65 39 57 46 33 32 44 50 53 63 48 42 34 59 40 49 Phe 75 75 55 49 63 37 61 77 64 62 79 50 63 64 64 57 51 65 61 72 62 71 78 57 55 51 Phosphoenolpyruvic acid Pro 243 172 128 151 151 178 142 185 147 130 155 160 165 151 182 130 144 181 196 211 190 199 142 159 150 179 PRPP Putrescine Pyruvic acid 107 80 71 145 88 138 103 225 90 158 159 128 227 94 93 200 Ribose 5-phosphate Ribulose 5-phosphate S-Adenosylmethionine Sarcosine 18 23 21 19 20 16 20 20 22 19 3.9 16 11 18 21 16 25 7.2 10 12 17 20 2.5 22 8.6 10 Sedoheptulose 7-phosphate Ser 156 96 64 102 96 72 122 103 85 119 137 98 127 141 97 88 114 92 122 124 173 93 121 122 74 114 Spermidine Spermine Succinic acid 8.5 9.1 7.4 15 8.2 8.5 8.1 6.2 8.8 7.2 Thr 167 98 101 103 93 71 126 123 118 127 134 91 121 107 102 59 119 98 113 140 152 103 78 141 86 119 Thymidine Thymine Trp 48 56 50 47 49 36 53 56 55 45 59 48 49 50 48 43 41 70 53 48 58 47 53 49 67 44 Tyr 78 70 59 47 70 50 56 76 66 52 67 57 62 54 67 46 47 62 49 59 82 70 64 56 57 46 Tyramine 0.3 0.6 0.3 0.3 0.2 0.6 1.5 0.4 0.3 0.3 0.3 0.5 0.6 0.6 0.5 0.5 0.6 0.3 UDP UMP Uracil Uridine 10 11 16 15 12 10 15 10 22 12 11 15 14 15 9.3 10 15 16 12 14 9.1 7.1 9.8 14 13 10 UTP Val 270 301 242 168 173 181 240 330 258 211 254 193 244 200 223 181 198 276 242 281 232 220 195 255 256 222 β-Ala 16 5.8 2.5 2.4 3.6 1.8 3.2 4.4 2.9 3.7 3.8 1.5 3.9 2.6 2.1 2 2.2 3.6 1.9 3.4 2.1 3.3 2.3 3.2 3.6 3.1 metabolite_name m/z MT/RT KEGG ID HMDB ID 2-Hydroxybutyric acid 103.0408504 9.640585308 C05984 HMDB00008 2-Oxoglutaric acid 145.01426 20.796753 C00026 HMDB00208 2-Oxoisovaleric acid 115.040617 10.06602452 C00141 HMDB00019 2-Phosphoglyceric acid C00631 HMDB03391 3-Hydroxybutyric acid 103.040937 9.415938885 C01089,C03197 HMDB00011,HMDB00357,HMDB00442 3-Phosphoglyceric acid C00197 HMDB00807 6-Phosphogluconic acid C00345 HMDB01316 Acetyl CoA_divalent C00024 HMDB01206 Adenine C00147 HMDB00034 Adenosine C00212 HMDB00050 ADP C00008 HMDB01341 Ala 90.05506669 9.656086615 C00041,C00133,C01401 HMDB00161,HMDB01310 AMP C00020 HMDB00045 Anthranilic acid C00108 HMDB01123 Arg 175.1181462 7.564307804 C00062,C00792 HMDB00517,HMDB03416 Asn 133.06018 11.25749008 C00152,C01905,C16438 HMDB00168 Asp 134.0442458 12.4596329 C00049,C00402,C16433 HMDB00191,HMDB06483 ATP C00002 HMDB00538 Betaine 118.086221 12.1569305 C00719 HMDB00043 Betaine aldehyde_+H2O C00576 HMDB01252 cAMP C00575 HMDB00058 Carnosine C00386 HMDB00033 CDP C00112 HMDB01546 cGMP C00942 HMDB01314 Choline 104.1071074 7.289981662 C00114 HMDB00097 cis-Aconitic acid 173.0093457 26.9619 C00417 HMDB00072 Citric acid 191.02096 25.45775162 C00158 HMDB00094 Citrulline 176.1026223 11.92184802 C00327 HMDB00904 CMP C00055 HMDB00095 CoA_divalent C00010 HMDB01423 Creatine 132.0764431 9.485499596 C00300 HMDB00064 Creatinine 114.0662042 7.769074862 C00791 HMDB00562 CTP C00063 HMDB00082 Cys 122.0260769 12.18799864 C00097,C00736,C00793 HMDB00574,HMDB03417 Cytidine C00475 HMDB00089 Cytosine C00380 HMDB00630 dATP C00131 HMDB01532 dCTP C00458 HMDB00998 Dihydroxyacetone phosphate C00111 HMDB01473 dTDP C00363 HMDB01274 dTMP C00364 HMDB01227 dTTP C00459 HMDB01342 Erythrose 4-phosphate C00279,C03604 HMDB01321 Fructose 1,6-diphosphate C00354 HMDB01058 Fructose 6-phosphate C05345,C00085 HMDB00124 Fumaric acid C00122 HMDB00134 GABA C00334 HMDB00112 GDP C00035 HMDB01201 Gln 147.0760415 11.57275727 C00064,C00303,C00819 HMDB00641,HMDB03423 Glu 148.06063 11.79368673 C00025,C00217,C00302 HMDB00148,HMDB03339 Gluconic acid 195.0523588 8.05250068 C00257 HMDB00625 Glucose 1-phosphate C00103 HMDB01586 Glucose 6-phosphate C00668,C01172,C00092 HMDB01401 Glutathione (GSH) C00051 HMDB00125 Glutathione (GSSG)_divalent C00127 HMDB03337 Gly 76.03936292 8.864892673 C00037 HMDB00123 Glyceraldehyde 3-phosphate C00118,C00661 HMDB01112 Glycerol 3-phosphate C00093 HMDB00126 Glycolic acid C00160 HMDB00115 Glyoxylic acid 72.9939825 11.5509965 C00048 HMDB00119 GMP C00144 HMDB01397 GTP C00044 HMDB01273 Guanine C00242 HMDB00132 Guanosine C00387 HMDB00133 His 156.0762523 7.760823281 C00135,C00768,C06419 HMDB00177 Homoserine C00263 HMDB00719 Hydroxyproline 132.0651085 13.02458231 C01157 HMDB00725 Hypoxanthine 110.0263 20.30390244 C00262 HMDB00157 Ile 132.1016396 10.98585844 C00407,C06418,C16434 HMDB00172 IMP C00130 HMDB00175 Inosine C00294 HMDB00195 Isocitric acid 191.0209171 27.63140838 C00311 HMDB00193 Lactic acid 89.02471554 10.6392985 C00186,C00256,C01432 HMDB00190,HMDB01311 Leu 132.1016085 11.10260583 C00123,C01570,C16439 HMDB00687 Lys 147.1126081 7.310808054 C00047,C00739,C16440 HMDB00182,HMDB03405 Malic acid 133.0145848 20.801232 C00149,C00497,C00711 HMDB00156,HMDB00744 Malonyl CoA_divalent C00083 HMDB01175 Met 150.0578654 11.54170163 C00073,C00855,C01733 HMDB00696 N,N-Dimethylglycine 104.070729 11.7712804 C01026 HMDB00092 NAD+ C00003 HMDB00902 NADP+ C00006 HMDB00217 Ornithine 133.0967754 7.244781785 C00077,C00515,C01602 HMDB00214,HMDB03374 Phe 166.0859442 11.96036829 C00079,C02057,C02265 HMDB00159 Phosphoenolpyruvic acid C00074 HMDB00263 Pro 116.0705995 11.63919246 C00148,C00763,C16435 HMDB00162,HMDB03411 PRPP C00119 HMDB00280 Putrescine C00134 HMDB01414 Pyruvic acid 87.00936538 12.7062215 C00022 HMDB00243 Ribose 5-phosphate C00117 HMDB01548 Ribulose 5-phosphate C00199,C01101 HMDB00618 S-Adenosylmethionine C00019 HMDB01185 Sarcosine 90.05506523 10.14033981 C00213 HMDB00271 Sedoheptulose 7-phosphate C05382 HMDB01068 Ser 106.0498046 10.70794496 C00065,C00716,C00740 HMDB00187,HMDB03406 Spermidine C00315 HMDB01257 Spermine C00750 HMDB01256 Succinic acid 117.0200976 20.4497247 C00042 HMDB00254 Thr 120.0654289 11.30308562 C00188,C00820 HMDB00167 Thymidine C00214 HMDB00273 Thymine C00178 HMDB00262 Trp 205.0965638 11.88056246 C00078,C00525,C00806 HMDB00929 Tyr 182.0809246 12.26071554 C00082,C01536,C06420 HMDB00158 Tyramine 138.0906722 8.913435639 C00483 HMDB00306 UDP C00015 HMDB00295 UMP C00105 HMDB00288 Uracil C00106 HMDB00300 Uridine 245.0791392 25.12924085 C00299 HMDB00296 UTP C00075 HMDB00285 Val 118.0861927 10.7653324 C00183,C06417,C16436 HMDB00883 β-Ala 90.05510788 7.814276081 C00099 HMDB00056