metabolite_name CCMB01S CCMB02S CCMB03S CCMB04S CCMB05S CCMB06S CCMB07S CCMB08S CCMB09S CCMB10S CCMB11S CCMB12S CCMB13S CCMB14S CCMB15S CCMB16S CCMB17S CCMB18S CCMB19S CCMB20S CCMB01WB CCMB02WB CCMB03WB CCMB04WB CCMB05WB CCMB06WB CCMB07WB CCMB08WB CCMB09WB CCMB10WB CCMB11WB CCMB12WB CCMB13WB CCMB14WB CCMB15WB CCMB16WB CCMB17WB CCMB18WB CCMB19WB CCMB20WB 2-Hydroxybutyrate 37.8 25 \N 22.8 12.1 17.8 11.7 17.9 26.7 16.7 18.5 23.1 18.4 25 29.9 17.3 20.7 87 11 10.6 25.5 9 10.8 5.9 3.8 7.2 9.3 15.3 21.8 11.1 9.2 29.2 15.8 12.4 24.4 6.3 23.6 64.6 4.7 5.2 2-Oxoisocaproate 12 8.5 \N 10.2 10.8 8.1 8.1 8.1 11.2 10.4 10 11.5 7.2 8.5 16.8 10.8 9 24 10.3 10.8 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3-Hydroxybutyrate 254.2 31.5 \N 44.5 15.5 21.4 14.7 35.6 54.5 16.1 22.4 54.2 27.9 31.5 22.5 72.9 24.9 145.8 31.7 121.8 264.3 18.2 24.3 19.3 15.1 11.3 14.6 24.7 71.4 19.3 19.7 57 29.4 19.7 31.3 44 37.6 126.7 23.8 68.1 3-Hydroxyisobutyrate 12.8 10.5 \N 8.7 10.6 6.3 7.8 6.1 7.4 8.1 4.2 13 4.2 10.5 11.6 11.2 8 28.7 3.8 10.9 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 3-Methyl-2-oxovalerate 10.9 11.6 \N 11.2 11.2 11.6 10.2 10.2 11.7 10.5 8.4 8.5 8.2 11.6 16 10 11.9 22.6 10.5 12.1 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N Acetate 66.3 108.8 \N 129.6 61.5 85.7 45.1 53.6 68.9 59.5 82.7 75.2 59.8 108.8 101.1 72 57.2 998.5 90.7 108.8 41.8 46.7 43.4 33.9 30 30.7 34 34.9 101.2 41.6 43.8 43.1 37.6 66.9 85.2 55.3 60.8 685.2 51 44.6 Acetoacetate \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 23.8 5 5.4 4 3.8 5.9 5.5 6.9 11.6 7.4 7.3 3.5 4.9 10 11 8.2 10.3 5.4 6.7 16.2 Adenosine 5 9.5 \N 10.1 3 5.4 6.2 3.8 5.1 8.8 5.2 10 3.6 9.5 9.2 23.7 4.9 16.4 6 19.1 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N ADP 85.2 68.5 \N 99.4 70.9 72.5 68.5 60.8 67.5 85.2 75.9 60.7 68.8 68.5 93.8 81.9 84.9 110.2 91.2 111.6 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N Alanine 167.9 255.6 \N 325.9 234 271.1 229.3 291.7 223.2 254.9 207.2 255.8 217.8 255.6 444.9 336.3 289.6 377.7 275.1 445.5 142.1 225.6 207.7 194 209.1 172 207.2 183.5 216.9 254.6 152.4 244.1 144.3 224 390.3 139.6 281.2 323.6 154.7 238.7 AMP 53 32.4 \N 45.6 25.8 26.8 27.3 26.3 28.9 58.4 70.4 36.4 77.2 32.4 75.6 81.5 44.3 96.9 96.1 123.9 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N Arginine 46 69.8 \N 68.4 51.9 59.1 60.6 59.7 54 32 27 40.5 54.1 69.8 62.2 67.2 49.3 22.6 36.8 18.5 41 68.9 40 56.9 26.3 32.7 26 44.4 88.6 55.5 39.4 57.4 60.1 64.9 83.9 69.1 88.1 66.5 43.3 49.4 Asparagine 24.7 81.1 \N 92.1 62.4 109.1 79.1 68 65.7 69.7 80.2 71.5 67.3 81.1 78.7 63 84.3 121.8 73.2 93.4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N Aspartate 23.8 86.7 \N 107.5 66.4 117.5 45.2 42.3 25.6 69 109.7 31.5 85.8 86.7 34.4 15.9 90.2 134.7 60 157.5 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N ATP 184.3 310.9 \N 297.3 295.2 417.9 212.7 408.8 271.8 249.8 209.3 222.5 181.6 310.9 222.9 280.5 249.5 242 147 146.5 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N Betaine 9.8 45 \N 32.1 39.2 42.4 19 41.5 18 45.5 29.7 103.6 28.8 45 14.7 25.1 41 39.5 59.2 17.4 15.2 16.2 17.6 14.9 25 20.2 6.3 24.8 21.2 16.6 25.6 31 12.6 22.3 40.2 26.5 23.9 16.1 24.9 18.1 Carnitine 19.9 21.5 \N 19.5 30.1 19.9 13 18.9 20.9 19.2 10.2 18.8 16 21.5 30.1 24.3 23.1 21.9 22.7 21.4 15.7 19.2 19.3 10.6 18.4 15.3 11.2 14.6 22.6 20.8 13.8 17.5 19.2 25.4 30.1 20 27.4 12.4 14.8 16.1 Choline 8.1 13.9 \N 15 11 28.7 9.2 13.6 9.5 11.7 9.9 15.2 6 13.9 14.8 20.2 12.4 14.5 13 14.8 3.9 5.9 6.7 4 3.1 4.8 2.1 4.3 7.7 5.3 5.1 6.3 3.8 9.1 9.9 8.7 8.7 4.6 6.1 5.1 Citrate 38.4 21.6 \N 47.3 30.1 31.2 26.1 44.9 31.8 26.8 33 20.1 22.7 21.6 22.7 29.9 34.6 35.8 25.6 64.5 29.1 23 16.7 25 24.2 32.3 21.3 25.9 32 31.8 23.8 35.9 27 36.2 30.8 30.7 26.4 38.5 47.4 80.8 Creatine 190.4 176.7 \N 216.3 49.9 155.4 143.9 120.3 159.9 82.6 116.6 212.1 164 176.7 167.2 188.8 95.6 221.1 194.5 248.6 24.4 19.3 27.9 9.8 7.8 28.1 19.2 13.3 23.8 11 21.1 57.9 33.2 18.1 22.9 19.1 14.7 47.5 10.4 16.1 Creatine phosphate 8.2 13.2 \N 27.7 15.6 21.4 16.2 19.1 10.3 9.1 11.4 23.5 19.8 13.2 22.6 35.9 24.8 35.5 23.4 21.7 13.1 6.1 3.5 13.3 12.5 6 8.2 7.8 11.2 15.8 10.7 20.3 12.5 11.5 19 14.2 13.2 13.9 10.3 8.2 Creatinine 30.1 33.9 \N 51.8 38.8 18.7 23.4 26.5 41 24.8 29.1 15.1 31.6 33.9 29.6 32 24.3 28.4 34.6 25.3 20.3 32.1 39.2 35.3 33.7 26.5 26.5 21.6 47.6 27.2 14 24.1 22.4 29.7 32.3 21.8 35 42.2 32.5 24.5 Ethanol 26.1 18.1 \N 32.9 22.7 34.3 17.8 54.9 17 34.1 29.7 23.1 51.8 18.1 20.1 48.1 71.1 50 24.6 37 37.5 25.9 100.6 54.2 21.8 77.3 18.5 25.7 52.5 33.3 55 74.3 17.9 29.9 41 46.8 28.9 29.9 165.6 92.1 Formate 26.7 45.7 \N 57.5 31.5 55.3 25.8 22.9 31.9 23.3 36.9 30.5 21.3 45.7 47.5 22.9 34.3 22.6 33.9 41.8 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N Glucose 1978.1 2341.3 \N 2839.5 2219.6 2147.2 1977.8 3020.9 2209.3 1837 1887.3 2103.3 2224.2 2341.3 3313.6 3416.2 2498 2683.9 2492.2 3015 1980.6 2169 2502.4 1709.7 2039.4 1766.8 2100.4 2253 2438.2 2121.1 1634.8 2369.3 1877.6 2247.6 3471.9 2127.3 2699.2 2277.1 1725 1855.6 Glutamate 65.8 157.8 \N 153.6 106.8 132.9 128.4 149.7 133.6 153 136.6 121.6 126.7 157.8 174.4 253 158.2 166.7 145.6 194.5 43.1 67.9 67 27.2 48.3 22 40.3 33.4 33.9 59.3 30.6 52.3 42.4 77.4 105.5 29 67 100.3 42.5 47.2 Glutamine 230.3 309.6 \N 319.7 302.5 351.3 255.1 304.3 309.4 229.8 240.4 181.4 199.7 309.6 258.3 472.8 264.6 322.4 356.8 457.9 219.6 247.9 266.5 212 246.7 239.6 244.4 201.3 317.9 280.3 213.4 245.2 245 294.7 306.2 290.6 310.6 342.8 274.8 284.6 Glutathione 250 460.1 \N 497.6 406.2 437.1 317.4 376.1 259.3 289 273.8 240.1 283.5 460.1 246.6 471.7 324.9 315.1 381.3 446.5 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N Glycerol 43.9 60.2 \N 70.8 38.7 57.8 50.8 66 37.8 40.5 39.3 45.8 40.4 60.2 47.4 46.6 57.5 41.7 13.2 89.5 481.3 140.9 146.1 103.2 26.1 35.7 47 45.9 627.7 60.3 49.6 347.4 58.2 48.7 414 172 130.1 34.2 68.4 203.2 Glycine 234.9 287.1 \N 290.8 221.5 320.2 159.2 281.2 199.8 184.8 254.7 145.3 204.9 287.1 230.1 495.4 246.9 271.6 381.8 497 120.1 232.1 161.6 116.9 149.1 121.9 84.7 140.3 128.6 293 154.3 62.1 90.7 116 147.3 172.3 138.5 156.1 128.5 163.7 Histidine 32.3 54.7 \N 64.7 50.4 63 58.5 55.7 47 54.2 38.6 57.9 58.8 54.7 63.5 55.6 55.4 72.7 60.7 66.7 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N IMP 12.8 23.5 \N 30.4 15 40.5 8.2 30.1 15.1 29.4 89.6 36.7 37.1 23.5 99 28.9 29.7 107.3 54.7 30.7 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N Isoleucine 50.9 38.1 \N 45.4 35.6 39 27.7 36.1 26.4 37.8 40.9 39 37.7 38.1 60.9 55.1 42.6 131.1 39.7 46.4 39.3 33.5 29.8 21.7 20 24.4 20.8 17.2 23 26.5 18.3 34.8 21.1 36.5 34.4 13.6 34 94.8 21.5 24.4 Lactate 858.5 3021.9 \N 1711.1 705.4 1096 588.3 2178.4 739.2 1849.9 1087.9 680 1253.4 3021.9 1295.2 1032.3 1648.1 1350.8 1018.5 1142 1052.4 1005.4 2684 1067.7 684.4 657.1 722.6 1533.8 922.6 1982.6 762.3 664.1 941.8 1216.8 1724.1 591.6 1692.8 1331.3 812.6 761.8 Leucine 81.8 75.3 \N 77.8 77.3 85.2 56.6 74.1 59 74.8 70.4 84.7 52.9 75.3 118.5 90.4 78.6 210.9 92.5 79.8 49.2 40 39.5 29.6 37.9 29.5 30 34.2 32.6 47.1 29 40.6 32.4 47.7 62.6 23.5 52.2 110.7 37.8 35.9 Lysine 67.9 85.5 \N 104.2 107.4 115 75.3 89.6 76.1 71.9 90.4 87.7 60.9 85.5 107.6 135.8 83 189.3 110 121.7 64.1 78.2 106.6 67.2 91.9 88.5 80.9 70.8 89.2 70.5 72 104.1 98.9 98.9 123.7 89.3 112.9 164.7 100.6 59.3 Malonate 12.8 17.4 \N 24.1 15.9 21.8 15.3 7.9 20.1 16.1 17.8 13.6 11.1 17.4 9.6 22.5 16.2 25.1 51.1 21.3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N Methionine 18.4 24.6 \N 28.3 27.2 27.1 21 24.3 20.6 20 22.8 21.6 16.5 24.6 22.1 29.3 26.6 57.2 20 26.2 12.2 19.6 17.1 17.5 23.1 18.4 11.2 14.1 23 13.1 14.2 20.8 14.8 25.4 8.9 13.9 23.4 44.1 9.9 10.1 O-Acetylcarnitine 8.5 10.9 \N 8.1 7.2 10.9 4.8 11.5 8.8 6.2 6.4 7.1 7.8 10.9 11.7 14.7 7.9 14.8 13.1 12.3 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N Ornithine 66.4 45.8 \N 50.3 81.9 77.4 38.4 57.2 55.3 44 67.6 50.4 45.5 45.8 64.5 66.1 58.8 128.6 59.4 133.1 60.8 33.4 48.5 27 20.3 41.8 11 19.7 20.4 27.3 24.9 20.2 22.1 38.9 40.4 26.2 38.9 38.5 34.3 54.1 Phenylalanine 32.1 48.6 \N 54.9 51.4 50.5 39.7 41.9 50.4 33.8 39.1 35.9 36.3 48.6 45.4 18.7 42.7 59 45.1 39.7 24.7 38.6 43.3 25.8 33.1 30 31.2 24.8 40.1 28.6 35.3 45.2 26.7 34.3 39.9 22.4 41.3 48.4 23.7 26.9 Proline 99.5 133 \N 141.4 132.7 131.5 72.7 166.8 104.4 95.5 80.3 63.5 81.9 133 137.2 75.4 103.1 294.9 121 195.2 50.2 66 90.8 55.1 49.2 59.9 43.8 52.9 39.9 88.6 33.6 47.6 54.5 72 111.2 34.1 69.7 125.5 73.5 85.9 Propylene glycol \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N 9.7 15.3 15.7 24.1 27.8 19 17.7 10.5 11.8 16.4 22.4 37.6 18.4 22.5 28.5 20.2 27.1 69.3 37.4 26.9 Pyruvate 6.8 9.9 \N 9 1.5 6.5 3.3 3.9 2.2 35 31.1 23.4 38.3 9.9 55 36.1 25.5 41.6 27.6 47 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N Sarcosine 2 2.9 \N 3 2.2 2.1 1.9 1.6 2.7 2.5 2 1.7 1.8 2.9 2 3.1 2.1 15.6 1.2 2.4 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N Serine 85.7 113.7 \N 152.2 135.9 151.7 85.9 151.7 79.7 77.7 72.1 131.8 72.8 113.7 104.3 157 115.3 130.7 146.8 161.7 92.1 108.1 65.3 60.4 72.8 62.4 49.9 34.2 129.9 74.1 59 49.3 50.2 80 62.5 103.8 88.6 85.9 37.2 79.6 Succinate 4.9 8.3 \N 9.6 5.7 8.7 5.8 7.2 4.7 7.1 7 1.7 7.1 8.3 7.1 10.5 6 5.5 5.9 6.5 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N Taurine 86.9 171.5 \N 144.2 154.9 220.9 145.1 193.8 150.6 143.3 169.2 170.1 200.1 171.5 161.8 271.4 169.3 211 146.3 243.6 79.7 80 107.2 90.6 70.1 78.7 65.8 64.3 139.3 51.7 85.4 70.6 68.7 136.5 131.3 137.3 143.6 106.3 73.7 70 Threonine 65.2 103.5 \N 116.9 85.9 129.5 54.1 89 75.8 63.3 40 39 68.5 103.5 46.6 80.6 71.1 187.9 59.2 134.6 60.7 123.9 91.7 98.4 133.7 133.3 76.5 72.3 144.2 80.2 79.9 68.2 95.3 91.3 97 108 112.8 203.9 97.6 55.3 Trimethylamine N-oxide 28 27.7 \N 33.6 33.3 34.6 11 50.6 20.3 22.7 38 40.3 20.9 27.7 51.8 41.1 33 33.2 54.2 39.1 \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N \N Tryptophan 26.4 24.1 \N 36.8 24.9 27.5 28.1 21.4 30 18.6 19.4 16.4 25.2 24.1 40.8 31.4 32.8 65.5 29.8 26.5 18.5 26.2 26.3 17 30.5 16.5 21.6 20.7 20.8 24.1 23.8 17.6 31.4 26.6 47.8 17.9 44.1 65 15.5 11.4 Tyrosine 26.8 45.3 \N 53.5 53.2 55.2 35.8 45.6 38.1 47.3 40.8 38.1 37.1 45.3 60 51.7 39.7 107.6 42.6 45.4 24 43 38.7 26.7 37 37.8 32.6 26.6 50.3 35.1 26.5 45.5 26.5 38 65.6 35.4 41.4 87.9 23.7 27.7 Valine 122.6 143.4 \N 148.6 122.2 132.8 87.6 129.3 85.9 114.3 111.3 155.9 111.7 143.4 167 150 133.3 275.8 141.5 126.5 121.2 122.8 129.1 92.9 109.4 93.5 79.5 85.1 97.3 103.1 84 148.4 91.2 118.6 172.1 85.8 137.1 212.4 85.6 61.8 metabolite_name KEGG ID 2-Hydroxybutyrate C05984 2-Oxoisocaproate C00233 3-Hydroxybutyrate C01089 3-Hydroxyisobutyrate C06001 3-Methyl-2-oxovalerate C03465 Acetate C00033 Acetoacetate C00164 Adenosine C00212 ADP C00008 Alanine C00041 AMP C00020 Arginine C00062 Asparagine C00152 Aspartate C00049 ATP C00002 Betaine C00719 Carnitine C00318 Choline C00114 Citrate C00158 Creatine C00300 Creatine phosphate C02305 Creatinine C00791 Ethanol C00469 Formate C00058 Glucose C00031 Glutamate C00217 Glutamine C00064 Glutathione C00051 Glycerol C00116 Glycine C00037 Histidine C00135 IMP C00130 Isoleucine C00407 Lactate C00186 Leucine C00123 Lysine C00047 Malonate C00383 Methionine C00073 O-Acetylcarnitine C02571 Ornithine C00077 Phenylalanine C00079 Proline C00148 Propylene glycol C00583 Pyruvate C00022 Sarcosine C00213 Serine C00065 Succinate C00042 Taurine C00245 Threonine C00188 Trimethylamine N-oxide C01104 Tryptophan C00078 Tyrosine C00082 Valine C00183