metabolite_name Q005 Q025 Q077 Q160 Q308 Q442 Q504 Q610 Q632 Q897 CCMB_04 CCMB_05 CCMB_15 CCMB_17 CCMB_19 P2721_22 P2721_23 P2721_27 P2721_28 P2721_40 V001 V003 V004 V008 V009 V011 V012 V013 V014 V015 V018 V019 V023 V029 V032 V033 V034 V035 V037 V041 V045 V046 V047 V048 V049 V052 V055 V056 V057 V063 V066 V068 V071 V079 V084 V087 V089 V092 V094 V097 V100 V110 V115 V116 V118 V123 V126 V129 V131 V133 V134 V135 V138 V139 V142 V144 V146 V147 V148 V149 V151 V154 V156 V158 V163 V165 V169 V172 V174 V179 V183 V187 V190 V191 V193 V194 V198 V202 V205 V209 V212 V214 V215 V216 V221 V223 V224 V225 V228 V232 V241 V249 V250 V252 2-Hydroxybutyrate 207.24 113.33 10.44 30.01 34.11 17.11 49.27 22.27 110.15 15.03 11.4 12.5 41.9 19.2 13.3 11.8 16.7 11.9 16.3 21.1 14.7 6.1 26.4 26.7 19.9 21.5 10.6 12.1 22.2 47.8 24.3 11.1 18.3 106.8 23.4 19.5 22.3 37.3 40.7 15 17.7 37.1 12.4 33.1 18.7 18.1 14.7 16 12.1 14.9 26.6 53.6 17 14.2 20.1 24 3.5 43.4 15.1 9.8 23.8 37.7 45.4 18.5 40.7 39.8 20.7 14.4 49.8 27.6 25.9 48.1 27.2 14.2 3.9 10.8 13.2 22.1 17.8 28.3 11.2 22.3 20.9 59.9 55.4 27.1 18.6 57.4 14.2 18.3 5.9 16.1 14.1 33.7 21.4 13 20.1 27.3 18.9 36.5 21.8 35.9 16.1 19.7 15 15.4 37.1 15.1 15.6 3-Hydroxybutyrate 208.89 598.13 17.45 46.73 91.25 28.33 102.3 34.18 268.36 69.25 30.6 16.4 42.3 35.1 28.4 31.8 68.6 12.2 139.7 27.2 25.8 28.9 35.9 38 21.9 35 21 23.5 20.7 305.3 28.1 23.5 27.5 139.8 29.7 32.7 19.3 41.3 55.3 18.3 36.3 106.8 22.2 27.8 32.8 45.9 26.3 13.8 30.3 40.9 27.7 180.1 22.6 22 21.7 43.2 27 27.8 22.6 19.6 166.8 21.8 45.3 54.9 162 62 326 118.1 25.3 9.9 320.9 32 42.6 86.6 157.2 12 11.6 10.5 119.2 28.1 59.3 102.9 30.6 32.7 228.2 83.3 354.9 33.2 7.1 41 16.4 21.3 42.2 42.8 19.1 29.2 48 24.9 31.9 27.4 64.6 51.9 174.7 146.6 21.6 48.7 125.4 131.1 221.9 22.7 20.8 118.5 24 14.3 Acetate 87.39 223.47 32.11 39.94 102.23 26.96 20.4 25.19 170.26 12.9 33.5 35.5 64.4 58 41.1 26.8 24.9 27.6 28.4 29.6 23.3 27.6 54.5 70.9 134.5 265.1 198 29.1 29.6 59.2 49.8 52 16.2 249.4 36.7 44.3 42.5 53.8 49 108.9 33.5 71 48.8 65.1 79.9 27.1 137.5 53.1 43.4 70.6 57.9 87.4 26 37.6 13.3 50 89.3 35.5 51.5 42.9 15.1 20.5 16.4 28.2 57 56.9 80.5 47.2 142.2 48.8 42.6 68.1 49.4 92.4 55.5 44.3 51 95.6 55.1 64.8 40 44.9 49.2 38.7 54.5 50.2 45.5 65.1 25.9 54.5 27.7 41.4 42.1 80.7 46.2 34.7 29.9 43.4 23.9 44.3 42.1 102.5 117.7 69.4 28.6 34.2 29.9 171 27.5 34.1 13.5 208.3 160.1 16.8 Acetoacetate 35.89 82.27 2.64 12.59 7.19 3.45 50.52 10.1 5.7 4.9 13.8 8.7 9.9 6.9 5.6 7 0.6 2.7 4.4 5.4 5.7 8.6 3.7 20.4 3.1 4.2 5.1 26.8 5.9 4.3 11 46.8 4 8 10.8 7.7 39.1 3.6 10.3 20.7 5.7 3.8 7.9 2.6 2.2 7.5 5.4 7.7 11.7 26.4 6.2 5.7 9.8 4.7 3.9 5.1 8.3 44.8 5 13.9 10.5 65 12.1 33.6 48 3.2 2.9 67 10.5 2.3 2.9 5.4 5.7 2.4 4.6 7.6 3.4 7.3 6.6 8.8 10.9 22.2 29.7 85.3 13 8.9 4 4.8 15.2 10.2 12.6 7.4 10.4 17.6 16.7 10.1 20.2 8.8 44.2 56.1 4.4 12.9 52.3 31.8 37.6 3.8 4.6 17.7 11.1 9.8 Alanine 1208.18 863.47 276.23 157 448.48 297.49 378.08 222.22 626.95 196.81 168.7 224.5 359.2 253.9 157.6 181.4 163.1 188.2 193.5 216.3 272.1 326 353.5 290.9 250.3 230.4 321.4 192.5 322.6 244.1 209 284.4 119.5 696.4 228.9 363 340 247.9 209.8 275 214.4 270.7 269.8 224.4 160.4 368.9 321.7 302.2 387.1 237.4 207.5 419 252.1 263.1 216.1 214.9 161.8 489.5 271.1 288.5 169.9 197.5 255.6 268.6 207.8 189.5 213.8 246.3 270 189 359 284.5 224.3 414 187.8 299.3 199.1 151.7 268.8 232.3 182 243.4 254.5 209 207 201 142.1 266.2 234.2 194.8 302.7 338.5 330.3 192.3 285.3 208.7 103.8 301.5 227.5 102.2 168.6 279.2 208.8 173.2 307.6 225.5 231.9 153.2 191.6 346.5 205 309.5 369.2 288.9 Arginine 395.07 357.07 47.97 46.25 172.95 79.92 87.27 53.01 373.71 57.98 74.3 88.2 226.7 166.2 179 78 80.8 88 59.2 62 56.4 52.9 116.3 132.5 90.3 107.8 89.9 71.5 100.4 60.9 64.8 54.4 69.6 372 70.1 92.4 137 78.9 112.8 69.1 56.1 110.9 107.9 104.6 92.1 54.2 126.4 88 99.8 153.8 62.7 256.9 110.4 119.9 88.2 122.8 59.3 68.4 103.9 73.3 46.3 44 80.2 157.1 160.4 84.2 131.7 258.3 99.2 37.4 157.8 43 71.9 110.2 179.9 41 56.7 38.9 86.7 113.1 111.4 70.9 113.9 132.8 153.8 143.9 182.6 155.8 81.8 65.5 73.5 169.2 121.2 94.1 153.3 93.1 82.5 194.4 172.7 63.5 65 99.5 98.3 104.4 96.9 107.3 155.9 64.2 58.6 58.3 110.4 80.1 66.3 49.7 Betaine 96.77 86.67 20.88 22.52 68.39 14.64 20.18 20.08 137.31 22.02 13.6 24.7 31.7 21.9 19.1 20.8 19.9 15 24.1 19.7 27.2 24.1 23.8 34.6 34.2 43.9 27.4 11.8 26.9 44.9 23.7 20.3 12.4 15.6 14.4 40.1 17.2 16.2 15 11.9 20 13.3 12.4 10.8 31.3 7.6 12 17 27.2 18.9 35.9 40.9 12 22 16.1 25.1 14 23.7 19.4 15.7 15.6 11.4 18.4 18.2 9.6 24.6 16.8 27.5 27.3 37.6 21.7 26 21.7 22.8 12.4 30.7 15.7 5.1 15.1 18.6 12.7 20.6 8.9 23.2 26.3 18.1 25.4 18.2 13.8 17.1 7 32.3 17.3 11.3 18.2 13.2 17.4 13.6 12.2 11 17.5 48.4 30 27.1 27.1 27.5 44.5 14.7 24.4 18.4 18.7 17.6 39 11 Carnitine 56.69 84.53 16.42 23.99 49.46 21.62 14.17 12.05 133.5 17.09 13.2 19.4 26.3 24.3 13.8 20.2 10.6 12.4 11.2 16.4 26.5 23.5 29.9 38 16.4 26.9 33.7 11.4 28 24.5 19.8 16.3 20.7 20.3 15.1 25.3 21.6 15 16.9 27.6 16.8 20.1 20.2 27.9 26.7 15.7 32.5 23.7 19.4 30.6 22.2 37.6 22.3 24.4 43.1 17.4 19.5 28.1 24.6 26.5 10 14.7 9.3 30.9 16.3 18.8 18.1 32.8 28.7 14.7 31.6 44.2 25.2 21 22.6 27.4 18.8 6.5 18.3 13 22.7 17.6 16.1 29.7 29.2 24.6 31.1 23.3 14.2 25.3 8.9 35 24.4 26.7 12.6 18.3 11.2 17.1 27 23 22.8 17.3 27.5 17.4 30.9 32.1 34.7 13.7 20.8 22.8 14.8 18.1 25.2 31.2 Choline 31.58 28.13 4.95 3.72 17.41 4.65 6.23 6.57 22.62 5.14 4.3 4 9 7.3 6 3.9 3.7 3.8 5.2 4.2 9.5 7.4 4.8 8 10.9 7.9 6.5 3.3 11.9 7.4 4.9 8.7 3.4 14 4.4 4 6.7 3.6 4.4 6.4 5 12.4 7.5 4.8 5.9 2.4 6.1 10.1 9.3 5.4 7 8.4 4.5 7.9 9.3 11 3.4 8.7 6.7 6.8 5.2 3.9 6.5 6.5 7.3 4.2 8.3 7.1 9 7 10.3 7.9 7.1 7.6 6.5 7.3 5.7 3.8 14.1 4.8 9.5 5.7 5.1 8.2 8.5 5.9 9.9 10.7 6.6 5.3 3.6 7.7 8.5 5.5 3.9 5.1 4.7 7.9 6.1 3.8 5.7 7.9 5.8 7.4 6 6.9 7.4 3.5 3.6 6.5 8 6.9 8.5 7 Citrate 291.58 320.53 42.09 32.17 115.09 52.41 95.97 32.93 76.71 45.73 33.5 33.6 34.7 27.9 55.7 46.8 35.5 27.5 59.8 49.1 60 69.1 29.5 44.5 49.6 44.8 50.8 23.6 45 35.6 41.4 63 30.6 2.9 29.5 72.6 52.5 34 47.3 48.6 46.6 48.6 39.9 33.3 21.6 44.6 52.2 26.3 54.3 45.1 75.4 97.1 50.4 36.4 42.6 41.9 28.8 65.3 35 38.1 32 45.1 55.2 41.7 44.5 45.2 52.9 65.9 55.6 28.7 50.4 32.3 34.2 65 53.1 83.7 17.1 31 52.6 70.7 75.8 44.7 46 48.7 71.4 47 64.5 75.1 26.9 52.8 51.5 74.4 75.3 32.3 28.5 31.1 24.7 47.9 45.7 36.2 37.6 70.4 28.2 47.7 50 70.6 51.2 62.5 77.1 42.8 51.1 59 52.2 74.4 Creatine 79.14 95.47 22.62 17.77 26.34 15.05 14.6 26.43 118.38 18.6 9.6 9.9 26.5 14.8 10.1 15.6 15 24 35.4 24.1 12.4 10.7 17.3 30.8 5.4 17.1 16.9 11 27.3 10.6 17.9 12.8 16.1 49 7.3 11.1 24.1 7.1 30.4 28.3 8.1 25.8 10.1 18.3 14.5 13.7 30.6 16 11.6 14.2 21.2 39.8 24.9 15.3 16.7 13.1 7.2 25.2 26.8 8.4 11.2 11.6 12.8 19.7 18.5 10.1 28.5 28.3 11.9 10 27.5 10.5 12.4 14.5 12.4 25.6 12.5 5.8 65.3 14.5 37.5 6.9 17.8 16.4 16.3 22.7 17.5 15.2 8 19.3 19 22.7 18.9 25.7 14.5 12.3 10.5 17 22.7 12 15.3 14.6 22.4 19.7 17.9 14 23.3 6.3 8.9 18.1 11.4 34.1 26.4 60.6 Creatine-phosphate 55.04 40.53 7.62 9.41 24.02 6.43 10.84 3.71 30.49 9.4 9.4 11.5 28.8 13.8 14.2 11 12.3 6.7 9.5 8 13.4 8.5 15 17.8 13.6 22.6 25.5 5.6 10.6 9.4 16.5 12.3 7 43.4 11.7 18.4 24.9 11.6 13.5 11.4 18.9 25.8 18.2 12.9 10.6 6.2 17.4 24.7 18.1 19.5 7.8 21.7 14.5 21.7 4.6 22.7 4.5 17.7 17.2 6 9.4 14.6 6 20.6 8.6 17.7 21.3 30 14.3 13.5 22.3 26 11.1 19.7 13.3 8.5 11.6 7.1 13.4 13.8 14.8 15.6 15.4 17.2 21.8 16.3 19.1 8.8 14 13.1 7 27.4 11.7 12.3 19.7 15.5 14.3 25.7 20.1 11.7 10.8 19.4 15 12.4 10 15.7 13.3 16.4 10.1 8.2 19.4 16.9 11.9 7.1 Creatinine 184.79 184.13 18.23 37.35 117.68 38.45 53.14 23.72 163.62 20.83 33.9 37.9 51 34.5 24.7 36.1 23.5 29.9 25.4 25.6 47.8 33.8 32.3 53.2 32.5 59 41.7 13.7 20.9 25.2 7.5 27.2 20.2 36 25.5 62.2 51.9 23.1 45.2 29.2 14.4 26 86.1 33.2 31.8 4.2 48.8 51.5 44.8 36.4 41.6 45.7 31 38.2 35.9 33.9 26.1 26.6 45.3 23.8 19.7 13.7 45.5 26.1 33.7 19.3 19.8 62.6 48.6 29.2 51.4 32.8 39.4 40.3 37.5 23.5 19.9 18.5 29.4 36.3 47.5 44.8 36.9 43.4 36.9 36.7 43 30.1 45 41 25.3 26 49.6 35 37.4 33.1 30.1 45.9 40.4 32.1 16.1 38.8 30 34 39.6 49 33.1 32 36.6 34.6 32 34 21 20.1 Dimethyl-sulfone 13.57 22.27 1.85 2.46 6.61 2.33 2.25 1.09 17.33 4.1 3 7.7 3.2 3.2 4.3 2 2.7 2.2 3.3 4.3 3.3 2.8 3.1 4.7 3 12 1.4 3.3 2.6 2.3 7.5 2.5 2.6 5.2 2.2 3.1 3.5 2.6 6.9 3.9 180.5 1.4 6.2 5.8 4.7 1.8 4.3 3.9 4.1 3.3 3.6 2.6 5.1 3.5 3.5 2.8 4 4.1 5 2.4 2.7 6 2.7 4 4.6 2.6 3.5 5 1.4 1 3.3 2.8 2.8 1.6 5.6 4.4 5.1 3.7 3.6 2.5 2.9 1.8 5.3 3.2 4.5 1.8 3 7.3 4.4 1.4 3.8 3.2 1.7 1.1 3.7 1.1 3.6 1.5 3.7 4.8 1.8 2.8 2.6 Dimethylamine 14.71 10.27 7.02 13.48 13.52 1.36 4.5 8.3 6.9 2.2 5.6 3.7 2.1 3.4 1.2 8.2 4.3 3.8 6.7 6 1.4 5.3 4.7 3.3 2.6 0.8 6.1 2.1 6 2.5 3.2 1.2 4.6 2.1 1.4 2.6 9.2 3.2 1.2 2.3 2.7 5.6 8.5 9.4 2 6.9 1.9 2.5 6.5 1.6 2.8 3.4 2.1 3.5 3.1 3.7 1.5 2.2 8.2 2.4 8.8 3.9 3.2 2.1 1.1 1.9 Glucose 11373.8 11134.67 2158.56 2138.68 6111.96 2917.34 3046.79 2639.82 11567.6 2191.39 1749.4 2225.6 3460.8 2722.3 1837.3 1747.6 2013.4 2009.2 2323.3 2353.3 2877 2986.8 3414.1 3536.9 2692.2 2945.5 3353.1 2071.7 3638 3023.6 2832.5 2733.6 1737.6 4356.9 2316.2 3377.3 4108.2 3005.2 2204.2 3220.2 2234.9 2713.4 3046.4 2728.1 2306.4 3943.3 3624.5 2085.7 3134.5 2256.1 6489.7 3927.4 2736.9 2323.3 2195.1 2615.4 1655.6 3885.9 2231.4 2524.7 1849.7 1998.7 2655.3 2947.8 2245.9 2924.9 3323.6 3010.6 2823.2 1664.2 3171.6 2571.7 2191.5 3217.8 2919 3796.9 2071.6 1437.5 3275.8 2978.2 2516.9 2478.7 3117.7 2831.6 3061.9 2578.1 2257.9 2246.3 2594 2576.8 2392.1 4182.1 3079.3 2711.5 2328.3 2282.8 1764.7 2439.3 3146.7 2028.2 2446.4 2809.5 3196.6 2617.5 2654.1 2835.8 2855.7 1769.4 2246.1 3838.3 4543 3044.1 4138.5 2278.6 Glutamate 304.77 257.47 53.26 30.78 218.84 53.51 46.59 64.63 219.68 18.98 39.8 45.2 143.5 65.3 32.8 41.9 33.5 39.3 34.3 34.6 33.7 109.4 44.5 82 36.8 70.1 80 23.5 67.5 40.6 48.7 30.7 28.3 189.1 47.2 126.2 74 53.5 43.7 36.5 36.6 70.7 57.9 46.5 51.7 56.5 44.2 65.1 107.2 40.5 70.2 43 46.5 61.6 83.4 99.6 23.4 72.3 58.9 35.3 54.1 29.8 44.9 107.9 63.8 68.4 74.6 122.1 244.8 78.7 91.8 77.7 224.5 133.1 103.6 261 182.2 50.7 140.1 173.7 127.4 115.8 100.2 45 49.8 37.6 67.4 52.2 55.9 34.6 54.9 42.8 58.4 36.5 73.6 40 37.8 105.3 98 40.2 51.8 36.3 62.8 53.6 86.4 46.2 45.3 22.9 20.5 59.1 83.5 17.4 84.3 59.5 Glutamine 1173.17 1550.27 326.73 261.48 855.18 294.07 403.42 341 1413.34 305.45 223.1 345.4 304 326.3 316.6 289.6 304.9 272.4 268.5 326 412.4 421.4 365.4 329.9 409.5 394.9 467.4 188.3 388 269.7 225.7 418.8 198.6 388.5 203.6 462.5 397.7 221.3 425.1 369.7 284.1 397.9 368.4 272.7 322.7 189.9 489.2 366.6 380.4 363.2 273.5 553 389.2 343.6 282.1 277.4 209.9 449.5 251.8 341.2 209.7 285.5 391.1 373.6 235.3 400.9 317.7 423.8 189.3 231.5 356.2 367.4 90.6 177.7 206.2 125.3 47 94.1 220.5 168.3 162.5 201.3 254.6 364.8 390.7 424.6 226.3 431.1 419 325.3 245.4 329.2 346 409 342.2 318.4 232.7 294.6 347.3 178.6 241.6 404.2 357.7 332.5 318 399.2 406.7 247.9 314.1 447.4 312.3 309.3 296.7 294.8 Glycerol 504.02 418.53 49.46 53.36 118.84 47.76 157.59 99.96 381.7 97.67 105 59.6 432.1 134.1 75.8 67.5 68.4 41.6 66.4 40.2 68.7 44.2 40 46.1 49.5 66.7 43.8 35.1 464.5 89.9 27.4 98.9 69.8 182.1 68.1 62 49.1 78.3 155.3 60.6 46.6 162.3 39.3 70.3 78.2 17.8 151.3 93.4 76.7 200.7 428.3 175.9 65.1 42.9 102 49.8 17.9 381.4 48.8 39.2 105 64.7 108 71 580 80.4 168 98.7 85.7 345.8 100.7 69.5 136.4 117.7 101.5 94.3 58.6 40.9 100.4 64.3 139.4 100.4 137 45.8 126.3 126.1 79.9 99.1 94.6 47.1 31 107.7 1092.1 64.2 236 70.1 41.1 112.1 93.5 266.7 68.5 81.8 135.7 94 59.2 52.7 50 44.7 79 707.7 74.5 91.1 51.2 69 Glycine 347.77 800.53 113 82.89 267.95 123.98 138.48 143.37 423.74 133.9 101.9 168.1 109.4 123.8 124.4 145 158 115.2 150.8 130.3 160 161.9 222.4 225.7 223.8 262.8 249.2 87.9 137.7 153.4 155.1 228.4 84 260.4 101.3 148.1 187.7 153.7 247.2 271.9 109 262.7 182.8 93.7 129.9 103.5 302.4 154.6 201.4 199.7 67.6 268.3 155.2 187.3 176.6 157.1 140.1 297.3 172.1 202.9 71.5 203.7 112.1 101.6 62.7 183.6 158.6 166.2 157.6 63.5 182.4 142.6 112 253 202.4 155.7 102.5 101.4 559.9 164.5 108.9 112.6 87.3 147 193.2 154.1 131.8 152.5 118.6 166.3 77.4 108.3 130.9 121.9 157.7 170.2 90 169.4 102 78.5 149.3 212.9 195 142.3 194.5 221.9 128.1 161.1 142.1 204 95.2 215.1 143.2 234 Histidine 97.66 130.53 39.01 29.08 82.95 26.41 51.42 25.8 109.9 37.23 23.8 32.1 30 49.3 30.7 23.4 29.9 20.4 35.2 31.9 40 29.4 12.9 39.7 46.1 19 43.1 22.9 32.4 22.9 35.5 17.1 15.2 32.3 44.2 20.4 32.2 34 21.7 51.2 29.7 22.6 33.2 31.9 23.5 31.6 36.9 53.2 36.9 26.2 20.7 46.4 31.4 21.9 34.1 17 24 18.3 13.6 21.2 18.1 48.4 30.4 43.2 31.8 20.2 14.2 20.6 20.6 10 31.6 22.6 17.3 19.1 32 32.3 14.3 24.6 9.4 24 23.6 36 20.7 34.9 19 13.5 21.5 25.2 16.7 20.7 12.9 15.2 25.1 6.8 26 36.8 24 23.5 19.1 38.3 27.7 21.1 35.5 26.4 35.3 Isoleucine 186.57 149.07 36.64 40.23 104.46 38.45 47.13 31.08 170.38 30.84 23.6 34.1 56.5 31.3 29.2 27.3 20.3 25.6 25.1 19.9 39.3 47.8 42.4 79.3 42 35.9 62.6 31.4 44.5 41.7 36 27.3 23.3 92.7 32.9 42.2 53.5 35.5 24.3 26.2 32 30.7 44.2 22.3 30.8 36.8 47.9 34.1 43.3 39.7 34.2 50.5 29 51.4 50.6 54.7 27.5 46.6 29.9 41.4 45.5 23.6 49 49.6 34.7 32.4 31.8 62.7 56.1 22.7 52.4 51.4 36.1 58.4 47.2 42.3 17 22.2 36.1 46.7 39.5 27.8 48.3 35.3 51.5 51.2 52.5 60.3 29.5 39.6 33 45.4 41 30.5 37 34.4 26.1 33.4 46.5 33 24.8 36.7 31.8 29.3 48.4 42.1 36.9 27 30.4 43.9 38.6 35.4 59.6 19.6 Lactate 5843.28 2616.53 1050.18 536.27 3269.38 1344.88 1049.02 627.53 2002.06 705.79 1001.5 705.9 1430.9 1348.8 808 449 429.2 580.1 959.9 969.2 769.7 3587.8 1930.5 2575 897.5 672.7 3246 592.3 1350.5 1184.1 995.7 892.8 563.8 2849.4 1176.9 1197.7 1364.6 1198.5 835.9 734.6 793.8 1178.9 529.9 1055.8 782.7 3526.1 963.7 1216 873.8 1690 853.7 1098 1688.3 1999.5 1103.5 966.1 722.9 1560.3 1257.4 1780.4 723.4 364.8 1145.8 711.8 1222.3 1275 903.2 971.5 908.8 815.4 3252.6 798.7 737 1605.9 674.8 881.3 769.6 570.5 1046.9 667.1 719.6 952.3 3423.7 649 1131.9 1238 722.6 1048.3 624.8 675.5 887.3 962.2 1074.3 622.9 673.4 727.1 495.3 738 726.2 411.3 672.7 954.9 1128 667.8 850.3 1697.5 847.7 753.7 813.1 1921.2 645.9 894.9 957.2 1079.2 Leucine 296.27 253.07 60.03 50.69 166.79 68.15 79.33 58.63 316.06 59.39 32.8 63.4 90.6 54.9 59.9 47.7 43.6 47.4 41.3 38.5 84 75.8 56.9 103.4 77.6 63.3 101.9 50.4 78.9 67.3 60.8 42.9 38.9 144.9 53.6 83.4 104.2 53.6 43.7 43.5 51.1 52.5 61 49.3 48.2 58.4 93.2 56.7 73.1 67.9 48.7 103.9 45.5 83.3 76.6 85.6 50.7 83.3 66.1 50.6 57.1 32.6 67 95.6 57.5 37.4 44.3 85.2 80.4 22.9 98.2 70.6 51.6 68.8 67.4 58.5 42.1 29.9 47 60.5 60.9 61.7 70.5 58.2 50.9 73.8 76.8 78.3 47.8 63.4 46.1 79.9 73.5 50.3 63.9 42.1 40.8 62.1 78.4 47.2 42.7 70.4 44.4 54.6 101.9 82 67.1 50.5 47.4 76 73.5 64.7 93.9 56.2 Lysine 488.93 365.87 103.25 97.93 253.04 86.89 128.82 93.84 427.06 90.63 87.5 113 130.6 92.2 92.7 70.4 73.5 60.6 73.6 82 104.1 110.7 102.1 110 95.6 80 126.6 54.5 116.1 94.9 77.1 84.6 70.7 258 73.3 124.2 121.7 86.9 90.7 124.7 69.2 78.8 102.5 71.5 82.5 78.1 123.2 114.6 138.2 87.5 79.7 123.6 71.9 93.4 115 104.1 54.2 103.8 103.2 69.9 58.9 80.7 87.5 125.2 90.4 82.4 83.2 122.4 114.1 42.3 133.2 108.7 72.7 106.4 79.1 121.3 29.3 45 89.8 108.4 75.4 69.1 82.1 88 96.9 87.4 81 102.4 68.3 91.7 94.8 106.6 111.3 97.7 98.8 84.6 40.4 98.5 122.5 58.1 78.2 93.3 73.8 90.5 147.5 99.1 121.6 77.7 68.1 74.9 86.8 78.4 137.2 93.2 Methionine 88.65 85.33 13.45 13.74 42.5 19.29 20.61 10.51 82.36 15.29 14.1 19.3 33.2 20.2 14.1 22.9 15.1 14.9 15.9 16.7 13.9 16.8 24.5 28 21 22 29.3 14.3 17.5 17.8 14.4 18.5 10.7 46.2 15.5 22.2 27.7 16.3 21.8 18.1 19.7 22.4 20.2 16.3 12.1 13.1 21.7 19.6 22.1 31.8 19.2 24.6 16.6 36.1 27.1 24.1 12.1 19 17.9 23 13.3 10.2 12.4 17.8 17 18.3 13.3 27.6 14.6 9.6 31.2 12.1 17.3 21.7 13.6 19.3 14.2 13.1 13 18.6 14.4 18.7 22.8 20.4 24.4 19.3 26.4 15.1 22.5 28 15.4 25.8 14 26.9 17.6 20.3 32.1 18.9 13.1 12.8 19.5 11.4 17.1 21.7 24.7 21.3 16 10.2 20.9 18.8 16 24.5 20.2 O-Acetylcarnitine 15.73 33.07 3.55 4.39 9.29 4.65 5.05 3.03 26.43 5.66 3 6.4 6.6 3.7 2.7 4.4 4.8 2.5 4.9 4.8 4.6 3.5 3.8 6.2 1.8 5.5 6.3 2.2 4.2 5.7 1.8 1.8 3 9.9 2.2 6.4 4.8 2.3 8.7 3.4 2.1 7.5 6.8 4.6 4.4 2.6 6.3 1.9 4.5 5.8 4.3 9.3 3.9 3.2 8.7 2 3.7 3.6 4.4 4.5 4.8 4.1 3.3 6 6 4.3 8.9 7.7 5.5 2.4 11.1 7 5.8 3.3 4 2 2.1 3.3 4.1 2.8 6.4 5.3 3.8 4.7 7.5 6.4 10.5 5.3 4.2 5 2.7 5 6.5 6.8 4.8 3.6 5.8 2 4.8 4.4 6.5 5.2 7.1 5.6 3.2 6.5 9.2 5.3 5.4 3.3 3.9 6.2 2.5 3.1 O-Acetylcholine 13.82 14.8 1.05 1.58 6.61 2.05 1.72 1.09 13.4 1.13 1.7 3 5.9 3.2 2.6 4.5 4.1 2 3.4 2.5 2.5 3.3 4.8 2.6 1.8 2 2.5 2.3 4.2 3.8 1.3 2.5 2.4 6.2 2.3 2.3 2.8 2.4 2.1 4.7 4.6 4.4 3.2 4.3 3 1 4 3.6 2.4 2.9 2.5 2.7 3.8 5.7 7.1 7.3 1.7 2.9 2.8 2.8 3.3 1.8 4.9 7.8 3.1 2.5 5 3.7 3.9 2.6 6.9 0.9 2.3 3.8 4.9 3 1.2 3.3 2.1 3 6.8 3.9 4.9 5 3.4 4.7 8.9 3.7 3 2.4 6 5.9 5.3 3 4.2 5.3 3.8 7.1 6.2 3.4 1.8 1.8 4.3 3.6 2.2 4.2 2.2 1.7 1.1 5.6 6.5 2.2 5 3.5 Ornithine 181.62 156.13 46.06 29.66 123.3 44.34 43.26 34.11 134.73 29.13 23.2 37.9 49.7 39.4 31.4 20.7 22.3 21.6 21 27.9 35.3 55.4 39.8 63.7 50.3 49.9 61.2 32.8 50.9 39.9 18.9 50.6 32.5 75.1 34.3 44.1 40.5 39.6 34.6 47.2 23.5 72.9 51.8 31.4 24.9 34.4 54.1 47.9 51.5 43.8 19.7 57.1 33.3 42.9 41.9 31.5 29.4 31.3 35.1 44.6 28.2 32 47 57.7 14 26.7 58.9 52.3 57.5 15.3 62 40.1 28 38.7 63 21.7 17.8 17.3 64.1 36.9 31.7 32.9 35.9 41 62.8 26.7 39.8 61.7 32 38.5 15.9 64.9 41.4 32 31.5 26.2 54.6 31.9 27.5 42.4 54.7 42 40 46.1 33.7 40.8 24 23.5 46.8 42 30.4 60.9 27.6 Phenylalanine 261.78 192.93 26.71 30.64 113.39 44.06 53.89 23.79 176.41 35.34 34.6 47.7 48 56.3 35.1 36.9 39.2 31.7 28.9 35.4 60.1 35.8 49.1 64.9 57.2 37.5 54.3 22.5 58.5 30.1 41.5 41.4 26.8 66.9 41.1 39 78.3 32 27.7 50.5 20.4 48.7 39.6 40.9 22.2 34.2 34.7 39.8 60.6 47.9 29 74.8 39.6 49.4 45.6 55.7 20 46.6 49.1 46.8 30.7 25.1 38.9 40.4 29.4 19.3 33.6 53.7 49.8 17.8 58.8 27.4 25 42.8 37.7 41.7 18.1 29.2 26.8 45.2 37 22.7 67.6 42.7 49.4 34.1 53.8 50.4 40.1 59 42.4 40.3 50.9 34.7 29.8 28.2 26.7 62.6 31.9 7.6 28.1 40.4 14.3 36.6 72.7 46.8 29.1 30.8 26 52.7 40.9 51.7 48.6 41.4 Proline 465.21 384.93 124.03 80.71 252.77 131.92 145.03 96.19 353.92 80.27 59 98.1 144.3 99.6 114.4 98.1 61 61.5 74 63.8 132.4 159.2 160.2 188.2 104.2 150.9 92 66.7 88.3 92.4 103.6 92.9 67.6 579.9 74.3 184.2 140.2 87.3 96.7 49.8 108.7 101.2 149.3 68.4 141.4 103.9 103.6 97.4 115.3 139.6 103 126.1 94.2 117 224.1 95.8 59.2 188.9 126.8 98.7 93 66.4 114.4 121.4 87 113.5 103.4 160 126 88.9 101.4 104.5 72.9 127.7 137.1 133.9 87.8 51.6 75.8 233 107.5 82.3 118.2 99.2 103 116.3 65.7 101 109.8 103.2 92 144.3 129.7 85.5 95.6 101.4 92.5 123.6 130.5 41.4 58.8 100.1 119 96.6 101.7 76.3 67.7 60.2 69.9 192.1 97.1 116.1 146 123.1 Pyroglutamate 93.09 175.07 17.86 24.22 38.57 19.43 20.5 18.04 115.43 16.88 32.4 35.7 62.9 35.8 33 23.1 22.3 21.7 21.4 26.6 14.7 10 43.5 65.9 20.4 40.8 16.6 18.5 27.3 26.5 49.5 26.8 19.1 138.2 33.1 16 13.7 33.8 29.1 28.7 33.8 52.9 42.7 25.7 40.2 25 30.4 30.8 41.2 41.5 52 35.5 39.2 33.2 24.9 29.4 15.3 19.4 21.2 12.4 31.8 15.8 24.2 48.3 62 52.3 84.5 54.3 25.3 34.9 22.6 20.4 17.9 33.4 49.9 16.1 20.1 12.1 46.1 35.3 33.1 42.9 38.4 52 47.8 39.6 27.4 43.8 5.9 18.6 14.2 88 54.5 23.5 27.4 26.9 16.2 42.5 38.5 33.4 20 23.1 45 18.5 20.9 13.2 30.6 8.9 28.4 21.6 19.2 24.6 10.3 19.3 Serine 212.95 320.67 63.34 47.26 141.43 58.84 90.28 68.41 266.52 73.26 41.4 63.5 112.2 82.9 48.8 57.9 50.7 52.9 69.7 44.7 54.5 66.8 72.9 74.9 52.1 78.5 53.5 24.5 75 71.7 47.5 39.7 46 136.7 48.5 87.6 51.3 49.8 84.4 81.6 43.7 91 55.6 60.4 66 59.7 95.3 62.2 85.2 70.4 76.3 111.2 61.1 72 68.9 73.8 53.8 74.7 80.6 69.7 50.2 47.4 60.6 88.8 40.3 86.5 93.9 90.4 67.2 48.7 96.2 59.3 46.7 87.1 124.8 43.4 42.2 45.7 68.5 52.8 69.6 62.4 68.1 59.5 69.1 83.3 68.5 130.2 54.4 48.7 40 67.5 62.2 48.4 64.8 47.1 62.7 106.4 54.4 52.8 56 61 58.2 86.7 77.4 77.7 67.8 52.1 42.7 49.9 65 48.9 88 67.6 Taurine 338.76 314.8 56.17 67.21 157.05 108.93 85.45 40.96 335.23 39.76 49.3 50.1 94.6 79.1 61 56.5 43.7 58.7 28 69.8 82.3 86.4 55 33.5 29.1 126.7 95.7 21.6 84.5 41 36.8 45.9 37 170.7 24 55.7 85.9 61.7 53.8 50.4 56.9 92.2 63.6 37 52.1 11.9 52.2 120.7 77 73.4 48 50.2 70.9 111.2 40.8 63.9 50.8 119.9 62.8 68.4 39.4 33.6 39.3 98.6 55.5 42.5 101.9 119.1 116.2 38.5 116.4 70.8 50.6 90.6 62.2 44.3 43.7 35.7 47.4 61.1 58 52 47.7 79.2 59.8 104.4 88.7 62.7 58.8 65.5 24.3 53 86.2 93.7 48.2 54.3 51 84.3 66 54.1 55.5 64.2 79.1 72 59.8 63.6 108.4 54.7 48.8 56.1 20.6 42.3 42.8 47.9 Threonine 195.82 301.87 78.7 51.81 138.13 51.45 98.01 68.15 277.46 50.06 50.3 57.9 86.7 56.6 46.9 49.6 58.3 56 65.9 53.8 67.8 52.8 47.1 56.3 108.1 65.1 97.7 40.3 76.8 40.8 54.5 20.7 133 59.4 62.7 83 50 39.2 48.7 46.8 79.4 34.9 73.7 62.3 67.7 88.5 94.3 82.6 71.5 58.6 97.2 39.6 75.9 74.2 72.1 33.4 92.4 44.8 83.3 51.1 35.1 72.2 69.6 45.5 60.7 45.5 139.8 68.3 51.7 82.3 85.5 47.1 55.3 52 36.9 41 26.5 71 33.4 40.3 36 56.8 83.7 85.9 65.8 62.9 74.9 42.3 52.5 62.1 69.2 52.1 49.2 50.9 79.4 56.8 36.9 82.9 44.5 70.4 82.2 87.5 71.6 47.5 64.6 58.9 35 66.9 80.5 70.1 Tryptophan 20.3 39.6 69.2 41.4 20.9 17.6 22 17.9 20.8 10.1 3.6 8.1 24.9 36.8 22.6 8.1 14 89.9 25 11.4 27.8 19.1 14.3 27.8 8.3 22.8 12.1 14.4 16.9 20 21.8 33.4 15.7 56.4 12.5 11.8 17.4 9.7 19.3 17.4 10.2 21.4 12.1 7.8 18 17.8 5.2 17.4 9.6 11.5 10 12.8 11.4 27.9 29.8 35.7 9.8 15.4 26 30.5 12.4 18.4 14.5 9.9 6.9 19.8 24.9 11.4 7.3 9 9 6.9 21.7 Tyrosine 173.38 151.33 40.27 39.56 103.04 46.66 56.14 34.52 176.16 33.67 26.4 45.5 63.5 45.8 30.8 33.4 34.7 29.1 30.1 37.7 36.4 27.2 36.5 55.4 53 33.8 50.9 22.2 42.5 26.9 28.8 42.4 28.3 56.7 41.5 36.6 63.8 33.2 21.6 37.9 28.2 59.5 25.6 40 20.8 31.1 49.6 33.6 56.7 42.5 52 55.4 30 51.1 53.6 50.6 20 45.6 42.3 43.8 45.9 19.9 39 40.3 41 40.5 31.3 60.4 41.1 26.2 47.2 33.4 37 37.1 36.5 48.9 32.7 23.4 26.9 32.5 34 28.7 48.7 37.4 37.8 42.4 51.9 41 39.3 42 39.4 29.7 57.3 29.5 34.3 40.9 25.1 60.3 46.8 11.3 27.2 34.4 23.2 30.7 56.6 39.9 39.7 28.8 26.7 57.9 35.2 38.7 48.2 42.1 Valine 604.47 504.4 133.76 120.38 342.59 129.73 170.47 121 708.58 113.73 86 116.2 146.6 133.1 97.3 80 82.5 80.7 91.4 97 137.9 148.9 129.8 180.6 137.2 125.7 189.9 106.9 167.9 167.5 133 84.1 80.3 260.3 121 140.6 218.5 113.5 102.7 95.8 87.7 111.6 109.5 114.9 123.2 123.8 172.3 119.2 133 123.2 122 191.7 92.9 153 131.3 154 81.2 188.6 118.8 94.5 110.3 66.3 126.7 157.7 116.7 100.5 133.6 158.6 155.4 59.6 164.1 160 121.1 133.7 133.1 161.7 72.1 70.5 108 118.7 117.7 118.8 132.2 115.1 87.6 146.1 124.2 152.2 92.8 133.6 101.9 177.1 154.7 100.7 127 108.9 71.5 105.7 118.1 90.3 82.5 140.3 96.8 101 191.5 149 129.7 82.2 114.4 172.3 126.5 115.3 191.7 87 metabolite_name KEGG ID 2-Hydroxybutyrate C05984 3-Hydroxybutyrate C01089 Acetate C00033 Acetoacetate C00164 Alanine C00041 Arginine C00062 Betaine C00719 Carnitine C00318 Choline C00114 Citrate C00158 Creatine C00300 Creatine-phosphate C02305 Creatinine C00791 Dimethyl-sulfone C11142 Dimethylamine C00543 Glucose C00031 Glutamate C00025 Glutamine C00064 Glycerol C00116 Glycine C00037 Histidine C00135 Isoleucine C00407 Lactate C00186 Leucine C00123 Lysine C00047 Methionine C00073 O-Acetylcarnitine C02571 O-Acetylcholine C01996 Ornithine C00077 Phenylalanine C00079 Proline C00148 Pyroglutamate C01879 Serine C00065 Taurine C00245 Threonine C00188 Tryptophan C00078 Tyrosine C00082 Valine C00183