metabolite_name 170123blvsa05_1 170123blvsa01_1 170123blvsa11_1 170123blvsa03_1 170123blvsa10_1 170123blvsa16_1 170123blvsa04_1 170123blvsa08_1 170123blvsa07_1 170123blvsa17_1 170123blvsa13_1 170123blvsa18_1 170123blvsa12_1 170123blvsa15_1 170123blvsa09_1 170123blvsa06_1 170123blvsa14_1 170123blvsa02_1 xanthine 1253.420684 1794.671434 326.3604388 1494.663047 697.164587 1659.952274 889.6197527 1142.285016 761.8184924 949.0887955 2148.594524 721.2383923 1006.819902 1450.422277 640.4730443 590.6964974 787.3756744 404.7736726 valine 16609.61013 20446.39824 26591.98792 19421.72281 19058.46854 27963.81139 22068.79098 20865.5245 25269.28854 19787.18777 53615.95806 21610.60312 19102.90742 19461.74023 17514.00641 21152.34557 16821.46384 17395.59206 uridine-5-monophosphate 8230.981047 9029.343453 7646.822523 9015.427904 6858.65323 8537.458678 8633.666383 6798.854598 10360.7315 6715.870543 8146.950478 7316.366145 9290.302852 9449.147739 5496.564002 5947.547176 7341.949307 7852.770513 uracil 639.8081516 2873.962573 8009.187138 1154.607433 931.0593512 2158.920177 1821.543102 502.3042394 704.5666784 931.8475631 1591.900371 1837.38799 566.7529252 945.7111622 2009.912818 2299.65812 1176.365566 1157.878474 UDP-N-acetylglucosamine 1503.469776 1394.473182 1479.655513 703.8360381 685.865323 2035.160421 1486.846999 1364.93379 1927.169932 1267.64109 1306.488648 1547.565201 727.8885608 1014.399657 1042.013139 1105.865007 1088.04419 882.1163303 tyrosine 8925.561857 9671.112152 7982.474362 8684.269094 11841.62864 16450.22526 10023.46395 9658.869529 12292.51851 11071.33426 30760.41332 10346.23111 9013.594071 11134.50458 7726.60486 9252.742081 8876.298324 8791.329387 tryptophan 1477.274156 1387.215701 1419.26141 1334.520578 2448.550502 3731.454846 1734.447462 1842.499277 1871.76495 1903.924669 6601.205799 2005.529456 2090.318142 2584.280186 2074.070739 2298.530836 2332.060172 2097.24367 trehalose 660.4471242 774.4769273 681.7565038 956.900681 511.8566579 285.8261016 609.6694809 721.7262198 562.3605598 507.3848405 515.2482266 502.2120094 488.963308 1003.449317 54261.00905 141770.5412 177492.1413 105514.4981 thymine 8098.415338 12039.1246 22502.61033 8834.526226 6015.728138 12812.08134 7430.502326 4942.372548 9038.399277 5100.941771 13864.60447 8536.497965 16799.22347 15449.93393 5265.37425 5728.854198 12821.633 12015.81129 thymidine-5-phosphate 2438.573997 5363.278641 6271.695265 3439.108956 1485.853212 3975.045475 2406.328114 1760.753833 2885.676108 2260.243472 3695.281157 2412.608794 6090.927026 5091.907994 1909.251251 1941.182001 5092.572977 5715.21074 threonine 6054.363241 5020.103456 6140.454234 3100.041876 7010.063367 10936.0406 6264.664972 4960.657714 8446.489394 6137.057739 15864.37044 5001.102411 6078.702943 6391.016486 5827.309149 6260.931959 8598.179948 7613.292862 sulfuric acid 376.2643472 650.062963 191.6351331 706.8016394 267.7925561 747.4696335 679.345993 674.3999103 826.4576372 940.8786849 711.1744261 601.7694562 836.7940249 1310.058831 512.1572012 852.2262443 871.9386943 924.0450773 sucrose 172.2560408 1519.92393 220.6707593 183.8672796 141.2407996 122.7775351 160.5048225 132.298547 142.2061186 77.99605154 178.9710476 183.6281796 156.6905146 296.6546593 157.0762906 219.8202614 149.3946685 173.3592423 succinic acid 21953.51643 26104.12326 20470.11649 20901.55785 26199.60337 39965.56099 16339.14209 20353.53988 26247.18646 20807.70453 24225.14422 24012.14997 26530.70458 38570.08314 18166.64733 18904.54248 22095.37752 22999.53035 stearic acid 135025.7156 142525.5271 291168.0984 107374.5372 141576.3878 149689.3885 152606.4922 152562.8122 107755.3012 108964.5891 182970.5796 214572.8465 118079.0825 129298.6256 121475.2812 135063.205 124856.3593 91116.00508 spermidine 8456.422133 9658.670755 13765.20968 10559.51764 28009.74546 6663.382383 25313.72569 21202.18665 8448.336227 15143.54916 11055.70098 32545.32936 16588.08022 5234.262411 10920.12071 8188.586559 3980.099471 2752.783503 serine 12184.93192 10818.83097 21105.41599 13157.38436 9190.821314 8657.289552 16797.01631 10903.33635 13896.49272 8127.18857 22160.38351 9853.974845 5646.414927 5442.318867 5607.181108 5185.503603 6859.940094 4350.107497 sarcosine 12756.4727 7314.504313 24560.65551 14699.49703 18822.31392 15597.65805 21852.29611 17834.48949 15515.24159 10325.85621 13323.92352 17459.05759 19569.64512 15803.33126 19601.3512 19288.94612 8431.872675 11808.58652 ribose-5-phosphate 586.6231067 906.1483727 1033.668294 840.2536972 778.5192876 1482.170403 487.7355847 745.3893746 1125.644536 703.606486 1078.53605 1077.432813 1083.498239 1226.438055 720.1173606 871.390062 954.622536 615.2237295 ribose 697.7560363 716.4170773 689.8864791 664.2946877 728.8025261 764.1673782 880.9101887 581.8984872 483.8701697 596.875047 816.6731489 722.3445862 735.6675225 607.2461147 598.4385439 574.9145299 349.527149 44.34771313 pyruvic acid 5424.874576 4943.381512 8174.109495 7239.032735 4099.372969 3416.162136 4370.956911 4798.242424 8609.010672 3781.576983 4981.988794 3767.696264 3812.802522 4845.027607 5673.551371 4864.227836 5653.507676 5374.13651 pyrophosphate 166804.1768 180457.2712 268213.6937 169470.2739 260136.1748 310297.1377 203592.2799 213499.7381 234168.2299 208830.7334 239504.7076 324852.6303 270687.8648 281672.6035 220998.5977 202266.2044 233664.5366 167818.1971 putrescine 856782.4957 672414.9685 760530.1578 777246.5323 1126786.332 668017.835 1277460.371 1258792.709 1114187.709 1221941.151 916118.8825 1293938.18 1266635.001 900941.1958 1125388.571 880863.7516 806987.7179 893391.1317 propane-1,3-diol NIST 2417.935025 2658.311702 3128.879082 3568.606879 4022.537974 2606.812624 3506.221627 4025.963101 3873.731607 2411.309509 3226.188622 4195.793285 4501.796275 3740.038775 3613.860856 2608.533769 2409.106479 1856.153375 proline 13597.11393 22057.55907 25665.17073 17895.42668 14286.78936 25998.3886 18935.83639 13174.9992 15312.08999 13659.98216 27071.72583 15980.0764 15495.69174 13879.05792 20114.61457 22516.35847 19877.00763 21445.74775 phosphoethanolamine 2229.009044 2571.221927 3894.25819 1084.421536 2601.090566 7741.860251 3439.033561 4523.964949 1630.753282 6231.474012 4148.360493 6430.304869 4373.999046 3736.056833 2618.306901 3478.796547 4856.736111 1861.79763 phosphoenolpyruvate 2203.607232 2661.422051 4258.945655 2631.476873 3854.17894 4353.200283 3096.872118 2543.789135 3222.723077 2743.818992 2887.085584 4886.05825 3610.549518 3182.566932 3976.684964 2377.440674 2891.115692 2408.483984 phosphate 219354.9702 361598.8192 127049.4475 334220.2991 388379.4311 206227.9523 432585.3811 386138.586 17495.96967 306487.537 338713.0691 310194.4556 402093.4199 364897.1768 388238.3881 384978.5512 61451.94658 296967.6073 phenylalanine 1748.756027 1999.954475 1627.156494 1986.95286 2366.065875 2762.003429 2024.351521 1295.019923 2073.993132 2840.698298 13729.90521 2283.184113 2156.994957 2353.327566 2030.930068 2129.438327 2171.390434 2211.741402 pelargonic acid 11518.92815 14176.97122 15373.78337 13018.0011 19266.375 12236.50025 11298.79297 15463.87163 13856.78581 8399.764245 9032.386188 15861.71366 15308.99666 11932.8839 11766.34157 16116.77065 11870.76882 11728.76064 pantothenic acid 274.6570973 353.543015 357.7189151 210.5576912 299.4304952 641.3898432 277.461825 177.4736606 255.7863302 237.2721989 272.224383 334.0705437 387.8368057 457.9232996 190.2614225 94.69180492 205.7700151 162.8770555 palmitoleic acid 270.6880641 174.1795499 227.6393096 117.6355176 224.855353 200.3729372 210.2737597 285.0334549 203.151598 198.6846787 675.3802165 272.1236879 135.57619 176.2009218 329.6389761 241.2386459 141.8779556 157.2328011 palmitic acid 20206.34801 19715.4662 36487.32934 17790.6421 21756.73278 22686.34182 24450.23463 22675.75584 18698.25776 17407.07668 29341.83228 27766.57191 19696.33107 20050.07212 19909.97293 21102.7451 20043.3149 14820.19941 oxoproline 156888.7381 214077.0347 257446.1221 161365.2856 153135.5348 269797.2489 159075.2098 145759.6553 171109.0505 197600.944 189133.7773 191473.3064 202170.7699 246583.7329 158690.1942 162343.4631 249903.4552 207055.441 oxalic acid 185.7507537 132.7082285 113.8196548 221.4315626 36.15764471 229.8395456 240.1351221 226.951166 197.6110998 138.7508706 141.2929323 305.3095035 246.7042145 299.6411156 230.0835807 225.4566784 315.701941 238.6713289 O-succinylhomoserine 2244.09137 1867.246246 3512.149348 2727.364648 2120.871847 3303.206803 2727.337759 2374.920258 4427.781419 2779.122468 2360.533923 1857.29948 1424.661275 1627.618684 873.8751381 971.7182838 1358.645853 981.2939433 orotic acid 111034.4975 97966.66577 82154.56227 93649.73442 134381.0165 158114.8741 91554.9369 97066.26078 129970.8519 120295.3628 96973.10727 91557.45285 110052.3053 137338.1659 70608.00499 58274.91495 69189.4629 79835.55951 O-phosphoserine 5058.929715 4936.12403 4359.989634 6046.861019 833.885681 1394.752798 4568.788436 2741.699157 4119.360357 1876.831303 2580.950897 1573.007659 638.9861412 987.5215504 1508.817327 1294.121334 1071.131586 1993.228125 oleic acid 241.3172185 226.0187017 232.2850098 311.3881348 333.3282871 293.6838639 237.6466752 345.2669397 209.6155125 229.8830993 731.8973895 316.371442 305.6020675 256.8352419 246.6761466 377.6399363 202.9512478 203.1931584 octanol NIST 681.0860969 911.3322879 1227.626277 1141.756494 1325.403664 888.9093538 1245.467654 1218.65247 1164.428023 847.283423 1086.071673 1243.361891 1346.871658 1134.853395 1124.975969 1165.611027 925.4952736 736.172038 octadecanol 294.5022633 335.9177034 1754.913249 315.3422699 381.9151222 310.3816086 418.0590726 370.0056924 338.8938021 378.4861027 387.1426346 488.9376831 240.036533 453.9413579 408.1771215 401.3128875 209.5283716 293.5012287 norvaline 10390.13511 14305.53232 17445.76566 12275.61225 14369.27399 23452.47364 12467.11877 10492.45793 10791.96693 7089.430579 9168.969356 9295.346949 24372.59834 23156.98216 4919.142708 73748.00678 80058.62973 78305.16024 norleucine 1711.447115 2652.091004 2937.243949 1738.830886 2907.30062 5872.695057 3655.528438 2563.149898 2721.307996 2189.636521 2060.992906 2108.405484 3523.869658 2756.499166 6090.577861 5841.582537 5253.242715 6446.544846 N-methylalanine 5878.138167 8262.124007 7739.736527 6675.568491 15015.59189 26612.27628 8113.580989 8425.158688 9086.416928 7061.516203 7593.082184 8876.099478 9514.781462 12672.52957 9577.229045 10226.71493 11358.69275 6087.73153 nicotinamide 1456.635184 2278.849111 1337.961657 1064.650861 1760.425327 2597.972642 2072.876235 1671.479204 1890.233278 1102.617865 1510.892423 1948.007376 1541.345701 1808.797033 1350.634865 1428.268058 1315.424754 1709.402761 N-carbamoylaspartate 131018.5797 143656.6574 126817.1625 122743.2716 147979.6807 192891.3653 76192.5102 64078.74746 95842.30684 69294.97623 71551.68289 75913.65937 57907.70231 69565.51761 50440.29421 45879.30677 59624.44576 57333.52986 N-acetylglutamate 908.9086025 1015.010591 445.9872188 728.5493822 274.5721145 342.7948779 1155.883567 835.7396018 1335.260048 1030.368891 824.2087719 623.8933332 507.8550722 712.7675707 272.118081 364.1125356 429.3922234 553.1369311 N-acetylaspartic acid 28119.0126 27141.94308 26967.12821 24282.34332 38496.59235 52536.01614 55427.66537 56452.75804 91728.48698 59425.60217 63779.62965 57688.00945 78407.489 98484.36946 28461.7814 22197.33727 26399.63523 32655.23699 myristic acid 1478.86177 1242.066076 2037.139536 1171.412507 1450.825494 2059.715928 1264.131005 1406.88211 1707.396839 1320.185799 1618.275052 1749.998676 1409.103351 1170.69087 1305.281852 1187.029412 1051.400214 671.6662735 methyltetrahydrophenanthrenone3 NIST 929.5475751 1207.852236 545.8697731 585.2119868 690.3850286 1262.15306 530.0391813 1101.412294 535.5814856 503.2797852 1060.638945 1037.609834 1159.065296 491.7698044 696.8877684 456.5497737 715.0273129 379.7776888 methionine 1351.852707 1136.314207 3254.312987 738.4347198 1190.942423 1690.401103 1580.163757 1247.693614 1716.631003 930.205541 1869.776471 1714.600473 741.2239237 646.0700466 597.3323729 440.7678062 479.1904462 512.8208282 mannose-6-phosphate NIST 15822.15394 15411.77982 14570.07724 13575.53415 1063.26074 14486.76692 16865.4486 13122.29491 21374.31836 1160.909651 15260.57864 15289.81144 9059.156561 766.5237841 11249.75969 10605.48215 1011.937472 15505.57316 mannose 1139.906335 425.0810444 549.3540482 928.233202 603.380696 991.060263 1055.101469 397.9712389 1288.165814 1351.384219 1256.565145 517.6987233 1081.275679 1138.835336 953.5194545 467.8226076 895.428422 1132.88249 mannitol 589.7983333 509.0604703 371.6560157 493.2783469 1037.272433 1054.904581 577.3196717 691.6094774 379.5241217 815.2639913 410.6914566 651.5481796 492.2971488 650.0519883 682.5075446 766.5527065 653.9540207 793.4209041 maltose 2720.375354 2715.334769 2586.493584 3259.195811 2682.445267 2620.563708 2698.72062 3107.402458 2760.091483 3081.254541 3124.45771 3082.962269 2263.67786 2257.760964 20933.18116 54504.152 69029.73275 4043.705116 malic acid 14428.22948 13488.54729 15243.70377 12517.80302 11748.97468 17402.97893 15162.10672 14318.35982 23490.78864 14163.26195 15038.27776 15126.09475 12845.28836 15822.24549 14147.92787 12064.18686 13335.58824 16097.41355 lysine 19729.27022 3738.639625 11442.35958 11805.07018 17909.33339 18731.92297 16601.67323 15820.97014 27560.28451 22950.54342 39183.35599 23563.03527 17255.95965 19665.81475 23340.20938 26457.34121 26097.08754 26322.38355 levoglucosan 2414.759798 2743.327911 2790.904393 2801.50468 2288.100954 1881.934057 2429.968359 2241.546113 3479.432823 2125.597657 2073.238294 2272.122175 3111.584687 2900.844554 2331.808596 2055.037623 1957.164117 2006.129278 leucine 3497.512055 5207.761186 10739.69743 4583.831052 6900.460507 7275.305618 6196.232683 4277.65302 4085.193952 3670.740489 14653.01904 6528.756122 4697.381598 3881.397707 3956.773885 5879.910172 4448.954437 4529.110994 lauric acid 23528.4288 12609.35527 13278.57259 27559.33273 19133.04368 18930.33147 54934.9529 21608.76268 37063.16222 33326.48131 34244.69703 28882.72151 34759.7348 44254.30496 18386.77537 13489.07307 14220.68118 11346.56399 lactic acid 10175.80731 8492.289841 7718.830876 10104.79211 5203.311059 3736.365947 6586.91884 7859.39417 14801.44075 6993.372284 7915.230069 6905.968226 7308.890175 7335.732162 15863.59918 15948.80543 16599.72081 14682.31834 isomaltose 329.4297555 302.7406463 245.0606854 300.5142635 230.504985 293.6838639 308.5674107 150.583712 231.777505 190.474568 99.84700552 249.9998108 363.3886403 295.6591739 264.3748836 233.3476621 313.8227628 302.3707714 isoleucine 4656.469749 3315.632146 4972.060635 4041.126017 5370.540165 6120.214568 5411.127698 4549.779299 5472.165316 4695.362303 40615.12438 5429.199432 4906.302284 4383.122365 4398.136138 5385.032763 5641.293018 4649.252981 inosine-5'-monophosphate 2927.558887 4191.713811 2956.988175 3182.090178 950.2680999 626.656539 2896.552146 2414.717382 4302.196795 3118.200039 2618.629013 2719.024491 1662.475247 1894.408781 1499.967959 1520.705296 1507.100933 1900.501088 hypoxanthine 7775.336036 8010.18573 7411.053238 8853.308367 3929.884009 7161.368065 5124.95631 6030.877667 7508.298378 5821.789489 10466.03847 7134.950353 3792.799478 5788.747798 5689.037766 6662.244846 9595.083994 7980.169398 hydroxylamine 57681.95947 104378.1321 153088.5971 54964.4542 100449.3268 139998.8032 99970.86418 92392.78771 57062.51362 115267.491 115185.7662 158419.1279 129186.3285 106160.5576 83767.01593 104690.8086 139805.2221 71783.62744 hydroxycarbamate NIST 4818.406303 5514.648964 5022.001912 3487.54711 8700.433257 11683.51024 6778.529248 7448.515756 5894.16659 8573.818592 11069.83027 13244.459 11123.91526 10257.48191 7320.640081 5883.292022 9195.758622 4029.997641 hexose-6-phosphate 1339.945608 1446.312334 1141.680823 1143.733562 1201.11176 1707.098847 930.6791259 1276.734758 1548.569226 1272.567157 1360.179962 1430.308652 1085.7208 1394.675093 1390.457024 1545.50553 1507.100933 1570.715367 hexadecane 5865.437261 8947.437593 6061.477331 4356.468287 3790.903062 6190.934428 5408.639252 6336.347483 7182.332405 2519.68297 5413.403214 5058.624491 2373.694604 3559.855912 7807.355348 5452.669767 7422.753971 5524.918734 heptadecanoic acid 1446.315698 1477.415825 2977.893826 1293.00216 1635.003497 1719.867711 1697.120759 1592.960554 1269.697487 1349.742197 2117.510079 2267.697399 1402.43567 1634.587082 1663.681276 1693.179655 1475.154903 815.1915996 guanine 623.9320188 598.2238113 701.5007296 648.4781475 603.380696 745.5051929 844.8277092 657.1903432 1283.548733 1183.897961 730.9554366 1014.379763 345.6081564 545.5260178 661.4902944 666.2244846 466.9757878 431.3823005 glycolic acid 1419.326272 683.2400202 1519.143964 719.6525783 2477.928589 1270.010823 1295.236591 1608.018925 1359.268874 974.5401387 1742.612832 2410.396406 2174.77544 1877.485528 935.8207175 719.206804 2255.953454 517.6587606 glycine 16094.42962 22643.34149 26631.47638 17622.59136 19190.66993 25808.82009 20274.6208 18461.5631 20423.19951 21164.02333 27441.91332 26228.96245 22048.91135 21452.7111 19034.99162 20749.9054 24439.65235 17144.01958 glycerol-alpha-phosphate 5213.72201 5160.069166 5903.523524 5065.246993 6101.602544 6497.387155 6105.404373 6458.965648 6321.708362 6392.392182 4432.830264 7148.22468 5957.573396 6561.244495 5825.096807 4457.278532 5237.2697 4355.751752 glyceric acid 265.9252243 1408.988145 1586.506617 1159.550102 1404.498512 2112.755823 1101.137736 1132.604634 1738.792995 1608.360684 5046.04159 1723.450023 1452.443281 1990.970868 1256.610325 1335.830819 1589.784775 1914.208563 glutamine 15894.39035 15249.00488 19189.06466 16850.5465 45862.58253 67892.04801 13654.10792 17950.65407 20197.88592 12001.5398 26500.90239 17146.00473 22331.17653 30558.41636 17327.0635 16416.62804 14927.25219 19004.20456 glutamic acid 571386.7821 517821.2869 577236.3794 491185.621 360591.1512 450793.9266 401772.1879 448301.6935 695485.802 423448.7739 537390.713 472902.297 417759.1376 530496.1787 487541.5766 371329.4039 478907.6299 536501.7007 glutamate 75040.92307 129655.9392 79223.12545 85313.42921 65374.15156 100843.574 113484.3749 76557.83479 99132.43931 103125.5583 96752.6903 95815.19299 94105.43375 135389.0055 93796.66894 84740.14714 124619.5829 114955.723 glucose-6-phosphate 6684.645713 15035.42758 14434.19051 13360.03379 10990.79406 14018.24784 16301.81538 12940.51885 20775.94456 12906.294 14885.6814 15138.26288 8992.479747 12042.38729 10924.5454 10588.5729 9881.658672 14945.98565 glucose-1-phosphate 8685.832252 8980.61465 9699.060585 8856.273968 10493.62645 8330.210199 1409.705147 6657.951268 11525.15952 9503.203121 7657.13498 10360.61163 10370.46725 8095.287549 4628.219719 8605.681414 7235.775738 7030.322015 glucose 174478.6994 114197.5042 67704.11181 172085.9343 41138.36026 45661.4564 139692.6972 146597.5461 196811.4213 244680.1818 136244.0649 78060.78164 50823.29075 59977.99739 102143.8358 136683.1113 156621.0484 155988.6462 galactose 605646.6829 533500.5567 318337.3146 646328.0866 197595.8787 217747.4318 581976.8 687299.5564 675611.1118 715063.6954 584594.7978 389247.4931 223021.7212 289170.5998 462304.2838 618747.8173 621613.3635 585072.9288 fumaric acid 6992.642689 8115.937599 12519.0006 6136.817591 6411.202377 16974.73089 6926.591837 6308.381936 12559.38584 6871.862646 7886.971483 9841.806712 4771.837374 7576.639637 5746.558661 5295.977375 5900.619612 6526.370729 fructose-6-phosphate 2441.749224 1824.738142 1160.263624 2058.127291 1114.107428 2387.777502 1740.668579 2082.357618 3048.197386 2206.056742 2025.198697 853.9816547 913.4723618 2640.027371 1443.553234 1562.414781 2315.147568 310.4339919 fructose-1,6-bisphosphate 673.9418371 715.3802943 391.4002415 769.0792664 440.6712949 303.5060667 792.5703251 720.6506219 824.6108045 436.7778886 719.652002 769.9109219 386.7255254 392.221261 554.1917015 538.8414613 451.942362 556.3622193 fructose 353.2439547 303.7774293 427.4044181 330.1702763 465.5296756 333.9548954 470.3164567 432.3903731 422.9246903 614.9372905 270.3404772 311.9466666 400.0608884 238.9165041 356.1870816 509.5320931 339.1916688 291.0822626 dodecanoic acid, isopropanol ester NIST 259.5747712 384.646506 279.9034368 147.2915305 259.8830713 290.737203 199.0757489 311.9234035 143.1295349 146.1399702 87.60161805 430.3094089 307.824628 193.1241742 267.6933967 134.1467236 343.8896143 184.647751 cysteine-glycine 26295.63875 22676.51854 14380.76496 26314.76873 18342.0952 34792.20678 18305.01511 19522.10267 31566.06466 15857.00778 17456.27081 14118.35215 17477.10442 42253.37924 25740.60059 13101.28758 20496.19685 33075.33078 citric acid 4215.113257 3686.800473 3412.266794 4081.655901 4816.876231 6470.867208 4555.101978 4491.69701 5828.604029 5117.361992 4505.360636 3724.554704 4622.925821 4598.147219 3874.917226 3797.817747 3788.423292 3284.149738 capric acid 903.351956 564.0099711 1228.787702 1417.557414 1606.755337 910.5182 1376.111114 1083.127129 899.4075292 534.4782058 841.1639238 1377.211347 1186.847302 845.1671334 810.8233876 613.2421652 992.2061004 447.5087416 bisphosphoglycerol NIST 1203.410866 94.3472562 130.0796055 1303.876031 1781.893928 1138.393305 1557.767735 1653.194039 1444.223178 1401.465894 1068.174568 1923.671111 989.0394185 1771.964072 1484.481564 982.9911178 1010.997883 1010.321537 beta-hydroxymyristic acid 544.5513548 587.8559809 495.928496 577.3037167 637.278488 676.7497733 612.1579277 498.0018476 507.8789949 449.0930546 379.6070115 568.5836406 686.7711917 596.2957749 719.0111896 782.334674 663.3499118 545.0737105 benzoic acid 20809.64106 26124.85892 24133.25109 23013.06597 28958.88363 24480.85827 27876.82596 26468.31418 24564.72186 19004.76422 22941.26245 29359.49106 30277.94157 24421.24866 25611.17857 26282.61228 21356.86048 18636.5217 aspartic acid 12191.28237 13547.64392 20587.42042 11549.03993 25338.59945 35648.70286 14200.32201 15259.50802 17993.69108 14815.96575 31283.19717 21262.15205 14257.72555 17543.4398 9384.755281 8314.842299 9169.450127 9370.268624 asparagine 580.2726536 291.3360329 401.853067 136.4176591 536.7150386 1037.224616 317.2769747 407.6516204 651.0085299 155.9921031 420.1109855 351.7696453 292.2667046 348.4199019 24.33576334 321.2757667 333.5541341 362.8449256 arachidic acid 1307.399536 1653.668941 3009.252302 1430.408353 1635.003497 1824.965281 1405.972476 1938.227493 1327.872718 1340.711075 3078.302019 2592.918392 1523.565217 748.6050463 1475.632195 1663.870286 1438.510928 940.1715184 alpha-ketoglutarate 485.8096635 590.96633 736.3434811 648.4781475 636.1485616 880.0693713 645.7519603 524.8917962 1036.996566 559.1085379 615.0952321 808.6277067 763.4495287 1153.767618 1159.267272 951.4271828 1199.855294 1086.922133 alanine 86436.81119 107260.3889 115588.5052 122177.8302 139133.4869 168095.2144 102244.0604 118667.4943 134750.4549 95833.33802 142040.8429 105105.009 94855.54792 112463.9714 119858.0591 123002.4 112892.5712 116523.2131 adenosine-5-monophosphate 20442.10859 25446.80281 19472.45237 22252.8835 21151.09223 22079.32969 21535.01913 23094.16344 27117.96808 19939.89583 19927.95518 23074.09758 25298.29479 30234.8836 18309.3434 18739.95911 18897.01618 22434.29859 adenine 1252.626877 2516.272426 3865.222563 887.7033177 3806.722032 3995.672101 3502.488956 2994.464674 2604.957536 1437.590381 2200.401933 3653.758297 2429.258617 2300.566838 2473.398492 2535.260348 1314.485165 1562.652146 5'-deoxy-5'-methylthioadenosine 477.0777905 555.7157068 553.9997484 504.1522183 410.1632821 577.5455249 558.6563202 523.8161983 640.85095 555.8244936 587.7785985 579.6455791 571.1980462 572.4041245 363.930279 400.1856041 470.7341442 374.1334344 4-hydroxybenzoate 531.056642 424.0442614 380.9474161 368.723093 519.7661427 773.989581 625.8443855 515.2114147 457.0910954 653.5248108 582.1268812 436.946572 695.6614337 854.1265023 565.2534121 417.094855 365.5001639 524.9156591 3-phosphoglycerate 24306.35931 20530.37766 21645.47864 20357.86428 23308.12172 29625.7281 20313.19172 22384.26879 25628.4975 21536.76236 21977.64465 23206.84085 21561.05932 27172.7704 19947.58274 17596.89375 22574.56796 26671.521 3-hydroxypalmitic acid 513.5928959 405.3821667 405.3373421 357.8492216 518.6362163 578.5277452 355.8479011 365.7033006 381.3709544 356.3188039 411.6334095 522.1234987 989.0394185 920.8240264 884.9368487 844.3352605 824.9592388 769.2312424 2-isopropylmalic acid 893.8262763 753.7412666 606.2638756 792.8040767 543.494597 637.460962 732.8476005 792.7156841 1229.990584 94.41627291 495.467216 734.5127186 780.1187323 915.8465992 960.1564809 989.7548181 1238.378447 1188.518712 2-hydroxyglutaric acid 966.0626805 614.8123398 233.4464349 489.3242119 667.7865007 986.1491616 790.0818783 964.8113549 1334.336632 1674.041569 866.5966516 659.2915365 897.9144384 1946.174023 1023.208231 627.8968493 785.4964962 995.0014183 2-hydroxybutanoic acid 3423.688037 4161.647103 2731.671715 3346.186782 2871.142975 3834.587975 2254.532856 2948.213962 3682.584421 2564.017568 2452.845305 3034.289739 4574.02949 5800.693623 5887.042386 6171.876571 9229.58383 4387.198312 2,6-diaminopimelic acid 865.2492373 758.9251817 772.3476576 599.0514594 622.5894448 664.9631299 1055.101469 774.430519 2323.315548 953.1938509 1449.665486 1211.282269 687.882472 462.9007268 2463.442953 1803.653427 1271.264066 1494.114772 2,5-dihydroxypyrazine NIST 3650.716736 4553.55109 3687.524531 4161.727136 4936.648429 6738.031124 4171.881162 3615.084687 3497.901151 3733.958341 4064.526687 5048.668746 5635.302125 5934.088672 3685.761975 4591.425255 5641.293018 4026.772353 208646 5832.097382 5622.4744 7904.658884 6558.921507 7144.524609 6093.69462 8366.158346 6509.518752 5774.122464 6302.080964 6631.348291 5908.18137 8339.046962 7376.547065 7279.711752 7752.327886 7319.399169 5700.696943 196901 517.5619291 747.5205683 1814.145927 481.4159418 430.5019573 2073.467012 812.4779 395.8200431 551.2795636 1468.788802 1441.18791 1627.211158 1834.723685 1546.984364 1119.445114 1034.846154 1914.882607 578.1329149 192876 4701.716727 5555.083502 7064.948574 5428.038884 5759.234846 5919.841631 6606.826415 5587.731314 5747.34339 4207.681728 4947.136537 7013.26903 7018.846031 5879.336973 5653.640292 5133.648567 5130.156542 4375.103481 192874 7818.201594 10020.50803 11712.97162 9272.446682 10725.26136 9522.625619 11908.46245 10449.43402 9001.462623 8080.390939 8147.892431 11029.85891 10620.50531 9488.967156 10661.27668 10359.73437 8355.765957 7300.439904 187054 1765.425967 787.9551067 325.1990137 1367.142192 254.2334393 386.0125702 771.4185268 1427.31847 2179.262596 3219.184401 1324.385752 612.8313947 681.2147905 1058.201016 600.6508861 1034.846154 1848.17178 2578.617938 183433 38980.66885 47469.11126 64715.76516 46976.11288 57593.47839 51327.8852 57782.98033 51663.1204 44799.54443 36983.26461 46951.64141 60904.82117 59202.3438 50204.3214 53045.32705 54005.89274 12599.88997 34922.61461 171305 1192.297573 1876.577294 1839.697278 1820.879189 1579.637103 780.865123 2024.351521 1193.913717 1481.159832 798.0227589 1070.058474 1404.866194 1192.403703 1173.677327 1272.09672 1906.236216 926.4348627 973.2307228 171286 1876.558896 1557.248119 1441.328486 278.7665207 1286.986166 1446.810473 1847.671794 2146.893494 2579.101878 3050.056121 2056.283142 1359.512246 1551.347223 1848.616451 1257.716496 1325.685269 1739.179443 728.1088175 170630 1501.088356 573.3410184 305.4547879 1160.538636 210.1663099 387.9770108 646.9961838 1171.32616 1860.683954 2648.581708 986.2246677 527.654468 435.6218562 908.8782012 539.8114777 986.3729679 1520.25518 1674.730912 169610 594.5611731 476.9201962 571.4211241 365.7574917 499.4274675 504.8612242 546.2140859 255.9923105 926.1866035 310.342184 582.1268812 1185.839811 714.5531979 566.4312119 1207.938798 1888.199681 828.7175952 688.5990367 168764 1589.994699 766.182663 2070.820862 1293.990694 2033.867515 8854.715829 1731.959015 1049.783592 2365.7927 1326.753887 1139.762987 1726.768605 1971.411156 1480.28684 1686.910868 1154.338193 943.3474667 832.9306849 161843 2794.199372 3801.88339 2492.418155 5087.98327 2122.001774 1468.419319 4688.233885 3915.176513 4346.52078 7371.037376 5524.553654 3934.731536 1976.967557 2901.84004 4512.071757 3842.909083 5430.825057 5753.107877 161397 4226.22655 3992.651468 12174.05736 3730.726416 8811.166044 8202.521562 5793.104292 7663.635344 5671.623249 7579.574187 7760.749797 11014.3722 7893.423584 8246.601334 5693.46245 5478.597285 5879.948652 3683.279156 145865 1334.388961 721.6009925 2012.74961 1355.279787 1264.387638 1047.046819 1183.256482 1248.769212 1688.928512 856.3145448 1506.182659 817.4772575 1411.325912 2010.880576 794.2308217 1094.592174 1155.694606 1086.922133 131620 7622.925161 8828.207544 10719.9532 8346.190548 10694.75335 9260.372804 11616.06995 8094.95012 8920.201984 6930.154432 9432.716163 10592.91234 8925.802932 8795.113809 9843.816271 10261.66072 7188.796282 6216.743059 126423 1468.542283 1718.986272 1937.256982 1709.174873 1885.847157 1809.249757 2081.585799 1986.629401 1802.508724 1408.033983 1519.369999 2074.113475 2156.994957 1637.573539 1731.15771 1778.853192 1659.314369 1419.933142 125468 1097.834583 1321.89837 783.9619081 1386.912867 1085.859268 1234.650893 1098.649289 570.0669098 1636.29378 648.5987444 895.797191 1212.388463 1356.87318 979.557667 154.8639485 1137.428942 720.6648475 702.3065116 124283 8885.077718 9572.617764 2731.671715 6585.611919 2928.769221 9112.057542 11400.81929 9798.697261 10301.63285 1241.368736 2137.29109 2647.121891 4105.069227 3495.149358 10609.28665 5102.084632 2208.034409 4623.450675 121002 848.5792978 1114.541763 746.7963066 446.8172602 702.814219 1080.442309 428.01286 745.3893746 498.6448314 426.9257558 968.3275629 943.5833568 564.5303647 667.9707262 549.7670173 446.4042232 677.4437485 305.5960596 120562 3247.462963 2932.022423 1998.812509 2685.84623 3068.880094 1564.676907 1846.427571 3273.044541 4173.841922 1867.800182 3602.027822 1537.609456 2062.536136 3685.287076 3430.23646 1707.834339 1366.162566 2830.996742 120424 6119.455385 13575.63706 4160.224526 7211.353789 5440.595602 10188.57097 3694.099365 3392.435912 4487.803482 5786.486013 4013.661231 4478.978912 3948.378712 5488.111197 2754.365942 234.4749455 5041.835165 6498.955779 120083 939.0732548 669.7618407 391.4002415 1024.120977 297.1706424 386.9947905 485.2471378 685.1558897 1012.064324 1105.080899 608.5015619 538.7164065 463.4038624 664.9842699 499.9893195 579.4236634 676.5041594 978.0686551 119023 1418.532465 1400.69388 638.783777 1439.305157 236.154617 642.3720634 618.3790449 740.0113848 1746.180326 2199.488653 1478.866025 728.9817493 382.2804045 934.7608224 654.8532681 884.9174627 2199.578107 2279.472455 117166 118275.6017 341095.3979 386544.3234 318776.4362 357858.9892 315924.2777 400221.8855 310392.8276 295423.9772 89075.59591 306748.84 352572.7421 365618.9797 219645.8971 216390.2891 356387.2625 305133.4427 264380.9077 117141 673.1480305 4619.905205 1488.946913 4409.84911 4064.34525 2112.755823 5236.936418 4470.185051 4638.320348 3760.230695 3898.742979 5110.615602 5331.922618 211.042912 4523.133468 2954.60977 4165.198526 3620.386036 111255 962.887454 1070.996875 344.9432396 1264.334681 293.7808632 363.4215038 574.8312248 607.7128378 1224.450086 866.9876887 700.8129444 449.1147044 427.8428945 516.6569402 470.1227009 592.9510642 863.4823923 770.8438865 109387 1050.999991 925.8472504 389.0773914 598.0629257 164.969254 372.2614863 720.4053662 1383.218955 718.4179237 1715.913134 668.7865464 607.3004254 686.7711917 782.4515511 238.9329492 493.7501257 812.7445803 573.2949825 108181 53007.23217 37232.95236 45971.52629 32893.46091 45484.05719 87696.55552 13338.07517 13798.84601 30658.34638 13635.35183 15327.4573 10950.21295 9949.292038 21234.69979 11414.57918 6666.75398 5840.485909 15373.33634 106742 149703.2004 368683.1576 433691.2118 129648.1799 411949.6958 359365.9162 182108.2739 372899.0509 324369.3862 303412.0296 183369.0256 403321.5975 390815.0367 368771.6061 403160.6357 378983.6581 349403.1232 291112.9028 104022 940.660868 828.3896451 2880.334122 865.955575 723.1528941 1168.842134 615.890598 598.0324564 766.4355742 775.85546 1066.290663 811.9462883 1125.726889 1512.142374 1275.415233 1393.322272 1835.957121 1606.193538 103870 416.7484858 477.9569792 276.4191617 458.6796653 310.7297592 374.2259269 415.5706257 336.6621562 466.325259 353.8557707 246.7916551 456.8580614 351.1645576 441.0000472 224.5527254 308.8756494 368.3189312 203.9994804 103102 32875.50198 38730.06706 48443.0388 38730.75277 46217.37942 41516.48682 48550.84247 42456.00201 39247.0419 34471.79175 39699.54617 46347.31006 47612.80212 43159.27099 43557.69786 43788.19608 38282.61871 31549.76945 102232 1346.296061 647.989397 897.7815629 873.8638451 1205.631466 1503.779249 923.2137853 965.8869529 2109.082954 888.3339765 1044.625746 801.9905436 1092.388481 1355.851161 545.342333 413.7130048 517.7135997 692.6306469 102223 3514.181994 4370.040493 3668.94173 5236.263334 934.4491304 1442.881592 4934.590125 5771.658563 4264.336725 3905.549654 4689.983401 5269.907517 1792.495036 1341.914365 5211.171868 2378.567957 4091.910575 3091.438766 100729 1801.147265 882.3023629 945.3999899 830.3683596 1590.936367 1610.84126 2064.166671 2155.498278 1958.566088 807.0538806 1924.409738 1497.786477 1741.376145 1961.106305 714.5865053 2133.947461 1675.287384 1836.801646 100253 3276.040002 3471.149602 4443.612238 3897.788621 4501.626766 3768.779216 4714.362578 4449.748691 3930.983421 3435.931323 3786.650587 4584.067328 4857.405953 4150.178774 4856.090957 4290.44059 3247.219965 3114.822106 87284 577.0974271 994.2749307 950.0456901 812.5747519 493.7778355 615.8521159 1004.088308 608.7884358 704.5666784 485.2175417 730.9554366 601.7694562 809.0120187 441.9955327 559.7225568 563.641696 611.6725108 742.6226145 87282 2794.199372 2543.228785 2246.196045 2473.311471 476.8289396 3296.331261 2752.222228 2897.660859 4003.009896 3323.452807 2422.702813 2796.458061 2949.337772 2995.415671 1496.649445 1184.774845 1088.983779 1780.359102 85608 2923.589854 3308.374665 983.7270166 677.1456266 2307.309703 506.8256647 1855.137135 2058.694463 3848.799365 1562.384064 1836.80812 1134.954893 884.5790754 3470.262223 2025.399212 1978.382353 1696.897933 4869.378902 85003 2455.243937 2249.819186 3145.139033 2353.698886 2679.055487 2792.452257 2655.1728 2837.427374 3293.826136 3176.491825 3054.753197 3006.634893 3219.378871 4070.539939 2282.030899 2161.002262 2354.61031 2682.633484 84563 4615.98561 7367.380248 5577.163086 4631.280672 5195.401574 8213.325985 4130.821789 3170.862736 6714.160313 4051.689625 4346.170599 3612.829125 3908.372623 4654.889889 1700.184921 1252.411848 1384.014759 2066.603432 84110 897.0015029 683.2400202 1356.544457 715.6984433 766.0900972 785.7762244 808.7452297 684.0802918 1098.865462 542.6883165 826.0926777 624.9995271 588.9785301 690.8668911 895.9985593 905.2085637 769.5234813 897.4364494 84088 1696.364789 1478.452608 1078.963871 1192.171716 1213.54095 1190.45098 955.5635945 1312.229491 1581.812215 1247.115814 167.667613 1190.264586 1728.040782 2002.916693 1386.032339 1356.12192 1729.783552 1809.386696 64546 4162.722019 3629.777406 1891.961405 3978.84839 1298.28543 1840.680806 3835.940836 4398.119989 2582.795543 8203.5426 4351.822316 2900.440283 1512.452414 2003.912178 2898.16818 3845.16365 471.6737333 4608.130556 43734 523.1185756 355.6165811 409.9830423 699.8819031 625.979224 443.9635668 619.6232683 403.3492287 653.7787789 316.9102726 336.277179 932.5214183 779.0074521 496.7472315 543.1299909 400.1856041 408.7212629 292.6949067 42424 276.2447106 390.8672043 706.1464298 555.5559739 658.7470895 169.9241085 660.6826415 609.8640337 469.095508 274.217697 252.4433724 564.1588652 512.3001932 262.8081546 443.5745954 426.1131221 214.2263171 219.3195995 42357 835.8783916 270.6003722 1130.066573 1263.346147 1754.775695 1196.344302 515.1085002 900.2754784 721.1881728 423.6417115 419.1690326 463.4952245 860.13091 474.846552 962.368823 233.3476621 898.2471894 212.869023 34089 389.7590601 810.7643335 688.7250541 327.204675 605.6405488 1151.162169 1158.372014 453.902332 1102.559127 1204.423238 850.5834526 601.7694562 956.8122914 799.3748034 189.1552514 610.9875984 647.3768969 244.3155833 32125 295.29607 605.4812925 445.9872188 494.2668807 439.5413685 652.1942662 512.6200533 378.610476 549.4327309 394.085313 482.2798757 377.212104 542.3047598 631.1377651 435.831398 430.6222557 235.8368667 394.2914859 31408 8400.855668 9819.372126 14646.73129 8662.521351 11544.458 10786.74312 9821.899759 2937.457983 9077.182764 7749.523479 9681.391723 11372.77901 11558.42583 9574.578903 10576.10151 7482.907156 12155.46432 6559.429934 31359 927.1661552 1292.868445 2128.892115 1543.101202 1349.132118 1399.6639 1794.170187 1603.716533 1314.021472 1222.485481 1074.768239 1662.609361 1505.784733 1589.790238 1788.678605 2283.876152 2490.850731 1929.528682 31267 1047.030958 1018.120941 1327.508831 975.6828225 1157.044631 984.184721 1086.207055 1214.350078 930.8036853 1051.715179 1065.34871 1287.609645 1377.987504 1041.277764 1352.847207 1135.174376 1065.494051 895.8238053 23635 7053.7658 4291.244982 6654.965531 4223.016229 5014.61335 3876.823447 5009.24353 6119.076698 6329.095693 3164.99767 5860.830833 5340.703923 1322.423492 2460.839993 4882.639063 3840.654516 7195.373406 4962.912261 22863 6808.479549 15899.06784 33682.48785 10300.52179 16353.42474 21990.92986 24624.42591 9031.795928 8476.962134 11061.48213 18156.1418 26772.10364 14432.19655 9890.147786 17554.93474 22055.29956 15727.78212 8596.199449 22444 1206.586092 1067.886526 1196.267801 915.3822631 1009.024273 943.9136895 1393.530242 1359.5558 1358.345457 1243.831769 1501.472894 1199.114137 1676.92189 1441.462908 1051.968679 1057.391822 1447.906819 946.6220949 21664 1244.688811 1546.880288 1829.244452 1596.482025 1688.110037 1540.1214 1405.972476 1563.919409 1814.513136 1432.664315 2003.53378 1901.547234 1534.678019 1242.365822 1910.357422 1808.162561 1421.598324 1291.727935 18588 121553.2293 131659.0041 115027.5369 97857.92264 148270.0718 198133.475 102657.1426 97790.13819 130391.9297 107480.201 117679.1155 138902.5498 83408.25011 106671.2417 42582.05499 31237.02279 31770.32658 39421.89169 18226 1078.783223 1735.574801 789.7690334 2204.430288 2324.258599 3276.686856 2536.971574 3643.050233 5480.476063 6264.314455 3712.236309 1502.211253 1322.423492 3752.980086 2535.344072 3935.346321 5186.531888 5193.520369 18225 587.4169134 587.8559809 638.783777 345.9868165 526.545701 688.5364166 593.4945763 316.2257953 1000.059912 386.6962134 605.6757033 1151.547801 999.0409407 849.1490751 570.7842674 2158.747696 1180.123922 803.9030908 18173 23569.70675 14128.24242 7247.292306 17231.132 21051.6587 25219.48792 22424.63888 25897.17168 38112.1632 38452.05341 26563.07128 16050.87281 22152.26041 24767.6776 23029.37532 27967.90095 34512.9872 35873.26832 16817 634.2515051 524.6122158 238.0921351 509.0948871 140.1108732 300.5594058 308.5674107 543.1769613 658.3958607 1813.613451 684.7997454 289.8227895 215.5883676 356.3837853 202.4293041 515.1685101 1126.567343 988.5508419 16572 1955.145754 2021.726919 2638.757711 2284.501523 2690.354751 2027.302659 2717.383972 1852.179658 2399.959105 1874.36827 2091.135399 2723.449267 2838.209747 2652.968681 2537.556414 2224.130132 2172.330023 1548.944671 6646 1246.276424 1140.461339 1549.341015 1671.610591 883.6024425 1051.95792 1301.457708 1143.360613 1061.005391 1776.667953 748.8525414 887.1674703 640.0974214 1028.336453 1164.798127 1165.611027 906.7034914 1348.170479 5346 2620.355718 2626.171428 4968.57636 3186.044313 3639.492925 3265.882433 3778.706558 3507.524892 3226.416742 2876.822785 3161.193873 3769.908652 3832.805567 2767.449506 4274.244979 2997.446539 2354.61031 2568.135751 5263 1063.700897 839.7942585 452.9557691 1056.742591 616.9398128 616.8343361 715.4284724 931.4678187 1017.604823 1408.854994 897.6810968 630.5304963 622.3169375 833.2213082 713.4803343 675.2427518 841.8718428 1077.246268 4609 2217.101945 1393.436399 723.5678056 1752.670359 1282.466461 1586.285753 1863.846699 1858.633246 1794.197977 2972.060069 1486.401648 1025.441702 1313.53325 1849.611936 1703.503434 1566.923915 154.0926141 2023.062041 4550 207.9773396 496.6190738 389.0773914 374.6542956 439.5413685 436.1058045 505.1547127 438.8439608 203.151598 283.2488187 284.4697704 275.4422695 348.9419971 369.325096 379.4166739 508.4048098 391.808659 316.0782463 4531 243.6986384 141.0024928 339.1361143 237.2481027 694.9047342 404.6747556 284.9271655 444.2219505 364.74946 298.027018 319.3220271 454.6456737 317.8261502 369.325096 518.7942276 439.6405228 316.6415301 164.4896996 3228 3288.740908 3350.88277 5877.972173 3701.070403 4738.911309 4918.959165 4920.903667 4403.497979 729.49892 3160.071604 4637.234039 5862.827422 3147.145655 4101.399988 4562.955626 3997.346908 3932.180426 2466.539172 3173 679.4984836 642.8054818 695.6936044 815.5403532 920.8900136 944.8959098 704.2304616 876.6123236 848.6196297 853.8515116 677.2641223 847.3444916 892.3580371 991.5034922 596.2262018 795.8620747 746.9733426 499.1133533 3122 55977.65662 39471.36693 26113.4808 51457.13642 23971.38851 26351.00568 50004.09544 56232.26046 74581.5687 81213.59392 54850.85828 33909.26638 37465.7022 41027.93667 37751.40597 40193.28934 55406.63024 56272.41003 2936 8193.672135 9902.314769 13826.76521 10806.65108 11190.79104 9518.696738 14353.36149 11862.76971 11082.84309 6634.590447 8409.755332 12351.76057 12001.82665 11400.29919 12613.66861 12016.84096 10835.34162 7735.047493 2810 689.8179699 730.9320398 619.0395512 743.3773886 458.7501172 541.2033745 925.7022322 735.7089931 1247.535495 872.7347661 815.731196 797.5657682 1045.714711 1005.440288 451.3177928 638.0423998 565.6326444 624.0932721 2788 2720.375354 4128.470046 1150.972224 3698.104801 3141.195384 4268.729339 3244.934706 3066.529736 3790.624135 3645.289146 3618.041021 3050.882647 4143.964035 5747.932895 2780.914047 2080.965141 2873.263499 3466.378523 2705 994.6397195 1221.330415 1164.909324 1104.192211 1784.153781 1618.699022 1124.777981 1291.79313 1402.669442 1350.563208 986.2246677 1723.450023 1314.64453 1363.815044 1865.004409 1662.743003 1528.711482 1129.657202 2503 427.0679722 659.3940104 411.1444674 374.6542956 316.3793912 927.2159448 474.049127 334.5109603 313.0381441 716.7426631 567.997588 488.9376831 595.6462116 882.0000944 771.0012294 1227.611614 2337.697706 1228.028493 2403 482.6344369 734.0423889 521.479847 441.8745914 1119.75706 1699.241085 746.5340582 604.486044 1014.834574 410.5055344 840.2219709 658.1853427 1022.377826 1186.618637 410.3894636 369.7489525 378.6544114 415.2558593 2233 2060.722037 3273.124042 1535.403915 2466.391735 1953.642741 2691.283569 1626.200023 1761.829431 3005.720234 2271.737627 2364.301734 2136.060331 1874.729774 2172.149217 1653.725736 1357.249204 1853.809314 1828.738425 2061 3488.780181 2996.302972 4771.134102 3490.512712 4525.35522 3564.477398 3782.439228 3650.579419 3505.288481 2986.017257 3590.724387 4753.314987 4370.665206 4173.074939 4368.269519 4173.203117 3299.836955 1826.319459 2003 686.6427433 696.7181996 829.257485 1072.559131 254.2334393 372.2614863 894.5966464 1117.546263 397.9924488 844.8203898 799.717997 648.229598 272.2636601 156.2912131 773.2135716 679.7518853 605.095387 275.7621435 1941 7076.786193 6174.042974 10673.4962 6878.217912 9916.234061 7540.505093 10643.08722 8700.511762 8426.174234 5617.357733 7249.269382 10003.31101 8457.953948 6427.849447 8902.464698 7814.328473 5963.572083 5207.227844 1925 2385.388952 3117.606587 3498.212248 2834.126294 3315.204049 3451.522066 3390.508848 2710.506817 1130.261618 3520.495463 3105.618653 4310.837446 3769.462593 3656.417999 3311.876156 3942.110022 3464.265049 2424.610425 1912 1024.010565 762.0355308 1581.860917 1195.137318 1355.911676 577.5455249 1475.648988 1160.570181 1253.999409 919.5323971 1107.736589 1398.22903 1237.966193 1059.196502 1292.007799 1349.35822 1120.929809 966.7801463 1909 395.3157066 931.0311656 367.0103155 824.437157 838.4053866 418.4258395 882.1544121 883.0659113 914.1821909 247.9453428 869.4225103 966.8134277 900.1369989 848.1535897 917.0158095 1004.409502 798.6507437 749.879513 1878 1654.293037 2200.053601 3185.78891 1326.612308 2399.963667 2188.386785 2702.453291 2367.391073 2507.998819 1561.563053 1758.626031 2459.068936 2699.299716 2480.749701 2640.430322 2517.223814 2937.155559 1702.952184 1875 2240.916144 2129.552354 3535.377849 2364.572757 2884.702092 2179.546802 2814.433399 2895.509663 2580.948711 2459.749162 1570.235455 3129.422411 2708.189958 2421.020575 2642.642664 2996.319256 3116.617079 2090.793094 1872 2319.503001 2909.213197 4930.249333 693.9507005 3222.550084 2672.621383 4072.343287 2876.1489 2803.492052 1815.255473 2644.06174 3116.148085 3498.310213 3159.670767 3454.572223 3785.41763 3342.118465 2710.854756 1862 1067.66993 904.0748067 1256.661903 1098.261009 1415.797776 1128.571102 1469.427871 1478.947172 1126.567952 943.3417181 1204.757736 1195.795555 1104.612564 1188.609608 1210.151141 1032.591587 1032.608432 851.4760922 1832 1061.319477 1205.77867 1214.850601 843.2192985 1559.298428 1565.659127 1481.870106 1379.992161 919.722689 1835.78075 1598.494041 1381.636123 1882.508736 1433.499025 2597.289651 3191.339283 3867.348778 2442.349511 1805 1996.423699 2305.80547 1873.378604 2183.671079 2554.763584 3197.127013 2243.334845 2302.855196 1973.340749 2484.379494 2400.095944 1878.317163 2263.67786 2945.641399 2193.537214 1990.78247 1990.049735 2214.966691 1753 1258.183524 1239.99251 902.4272631 1136.813826 599.9909168 1312.246295 1103.626183 1029.347232 675.0173551 1223.306493 1390.322454 1356.193664 1334.647575 1753.049849 1129.400653 898.4448634 191.6761785 2880.98871 1725 8517.545244 8304.632112 17239.032 11022.15144 13678.88896 11131.50244 12034.12902 9686.835075 11294.30543 9169.051616 10757.10191 13745.56482 9203.622993 10943.37137 12349.29372 10685.51927 10520.57927 8730.855233 1710 892.238663 522.5386497 521.479847 984.5796264 775.1295084 1376.090613 751.5109519 745.3893746 1108.099625 759.4352386 960.7919399 982.3001417 1069.051596 1302.094948 949.0947702 860.117228 883.2137636 1112.724439 1704 446.9131382 800.3965031 476.1842701 431.00072 180.7882235 231.8039862 507.6431596 599.1080543 263.173661 215.1049 373.0133414 165.929078 275.5975009 484.8014063 444.6807665 762.0435729 334.4937232 861.9582789 1700 1620.953158 2429.182651 2009.265335 274.8123857 2237.254266 2436.888516 2570.565607 2363.088681 719.3413401 1725.765267 2196.634121 2372.785815 2534.83024 2534.505915 2045.310292 2377.440674 137.1800101 1870.667172 1666 1202.617059 1243.102859 1296.150355 1162.515703 1125.406691 1211.077606 1276.57324 1219.728067 1104.40596 1323.469843 1325.327705 1778.759716 1184.624742 1655.492277 1310.812707 1092.337607 1128.446521 1280.439426 1661 1042.268118 1770.825424 1637.609319 1325.623774 2645.157696 1475.294861 1994.490159 1962.966246 1941.021177 1893.251525 2051.573377 2841.812009 2527.051278 1099.015919 4264.28944 4456.151248 4193.386199 4325.111514 1064 5321.679713 1306.346624 6780.399436 4480.035007 6203.29592 5130.136525 5796.836962 6322.364709 2278.068146 3084.538586 4521.373835 5670.349692 6825.483268 3825.650523 6416.898324 1066.410089 6726.51844 756.3300894 1029 5130.372312 4724.620291 6069.607306 5580.273083 6161.488643 4978.874602 6171.348214 6262.131225 5277.324466 3307.853596 5316.382067 1397.122837 6633.231785 5069.011829 6483.268588 6855.010306 5425.187522 4116.274101 816 1216.111772 1210.962585 1216.012026 1140.767961 1448.565641 1468.419319 1399.751359 1228.332851 1405.439691 1224.948515 1289.533496 1628.317352 2118.100148 1976.038586 2411.452913 3096.647478 3115.67749 2948.719762 657 1262.946364 1363.369691 1773.49605 1729.934082 1454.215273 1540.1214 1280.30591 1840.348081 1506.092074 1651.87427 1617.333099 309.7342789 1710.260298 886.9775216 2335.12711 1840.853779 238.655634 327.3667551 552 2369.51282 354.579798 225.3164595 285.686257 1186.422717 3368.033342 223.9602175 2351.257104 4327.129037 899.0071203 587.7785985 707.9640661 321.1599909 3369.718194 3654.789185 9604.454499 12343.38214 10447.51489 479 3064.887436 2801.387761 2228.774669 2593.91259 2938.938559 1624.592344 1672.23629 3146.123984 3967.920075 1867.800182 3504.064722 1537.609456 2575.947609 3143.743 3165.861576 2762.971594 1493.946685 2688.277738 453 4277.030175 3854.759325 3203.210285 3833.533927 4106.152527 6201.738851 2815.677623 4271.199432 3941.141001 4424.42865 22087.85314 6231.189975 5484.168012 6849.935271 2600.608164 3012.101223 4838.883918 3387.358961 443 14703.68039 14064.99865 20520.05777 17477.2769 21483.29059 15550.51148 19161.04083 19976.005 18260.55841 13789.70191 17525.03337 17499.98676 2417.034534 18735.03587 17775.06278 17028.74292 15527.64964 12080.31706 299 1589.994699 2028.9844 1451.781311 1716.09461 1194.332202 1385.912816 1414.68204 1044.405603 1645.527944 1774.20492 2359.59197 1257.742411 1094.611042 1412.593831 859.4949143 800.3712083 725.3627931 951.4600272 257 1272.472043 691.5342844 1505.206864 1711.151941 1262.127786 1050.9757 1907.394519 1544.558646 1354.651792 994.2444043 1098.317061 689.1587706 1688.034693 1247.343249 1272.09672 1784.489609 1198.915705 1078.858912 168 1058.938057 2060.087891 752.6034318 511.0719546 1497.152476 1429.130508 659.4384181 1950.059071 1345.417628 674.8710986 933.4753063 1503.317447 714.5531979 694.8488329 608.3940835 1294.121334 414.3587976 1318.336563 137 55029.05768 54506.79451 95246.14542 57490.15796 53035.3553 70221.87451 76652.87287 68434.91913 51105.55472 57566.83311 68533.66585 77457.90599 75717.07953 66357.06805 60516.4064 71145.10943 63466.42563 44958.09893 134 10581.44251 26232.68436 7255.422282 7280.551153 7563.727302 10605.03237 5202.098162 11458.34489 8667.185903 4850.533395 8728.135407 8058.622221 8240.14302 6819.075222 3478.907987 10562.64538 5505.052597 14549.2752 99 4219.876097 3490.848479 1816.468777 4203.245554 1245.17889 1731.654355 4093.495086 4520.738155 4745.436645 8256.087308 4718.241987 2959.068557 1535.789299 2003.912178 3016.528483 4068.365761 5378.208067 4664.5731 91 553.2832279 1289.758096 1908.221356 1367.142192 273.4421881 748.4518537 1544.081277 1833.894493 1572.578052 1431.022293 1563.641784 1734.511962 2132.546791 1503.183005 1533.15309 2649.115971 990.3269222 394.2914859 62 5380.421404 5517.759313 7348.336285 5555.559739 5872.227486 5722.415354 6647.885788 6545.013484 5940.337408 4737.233867 5675.266115 7546.454467 7784.51812 5875.355031 6163.585151 5682.635579 5804.781523 4255.767817 47 6638.604928 6377.252449 8373.874604 6558.921507 6395.383407 6732.137802 7479.02704 7382.904281 7458.433895 4156.779041 5787.358508 7736.71981 7241.10208 4762.402316 6519.772233 3534.033434 6653.23049 5728.111893 39 15520.50742 19618.00859 16863.89171 16510.49088 22123.95885 19142.49105 22239.24959 19884.57917 12286.0546 14269.17238 18221.13655 22040.91253 21471.04562 19876.85766 20454.20909 21219.98257 17400.25073 13393.81569 metabolite_name retention index quantified m/z PubChem ID KEGG ID BIOCYC KEGG_DRUG InChI Key xanthine 701688 353 1188 C00385 XANTHINE LRFVTYWOQMYALW-UHFFFAOYSA-N valine 313502 144 6287 C00183 VAL D00039 KZSNJWFQEVHDMF-BYPYZUCNSA-N uridine-5-monophosphate 977896 169 6030 C00105 DJJCXFVJDGTHFX-XVFCMESISA-N uracil 385816 241 1174 C00106 URACIL D00027 ISAKRJDGNUQOIC-UHFFFAOYSA-N UDP-N-acetylglucosamine 625003 226 445675 C00043 LFTYTUAZOPRMMI-CFRASDGPSA-N tyrosine 671252 218 6057 C00082 TYR D00022 OUYCCCASQSFEME-QMMMGPOBSA-N tryptophan 780482 202 6305 C00078 TRP D00020 QIVBCDIJIAJPQS-VIFPVBQESA-N trehalose 948197 191 7427 C01083 TREHALOSE HDTRYLNUVZCQOY-LIZSDCNHSA-N thymine 420133 255 1135 C00178 THYMINE RWQNBRDOKXIBIV-UHFFFAOYSA-N thymidine-5-phosphate 608111 170 9700 C00364 GYOZYWVXFNDGLU-XLPZGREQSA-N threonine 408777 218 6288 C00188 AYFVYJQAPQTCCC-GBXIJSLDSA-N sulfuric acid 285430 227 1118 C00059 D05963 QAOWNCQODCNURD-UHFFFAOYSA-N sucrose 912704 271 5988 C00089 SUCROSE D00025 CZMRCDWAGMRECN-UGDNZRGBSA-N succinic acid 370608 247 1110 C00042 KDYFGRWQOYBRFD-UHFFFAOYSA-N stearic acid 787622 117 5281 C01530 D00119 QIQXTHQIDYTFRH-UHFFFAOYSA-N spermidine 792924 144 1102 C00315 ATHGHQPFGPMSJY-UHFFFAOYSA-N serine 395020 218 5951 C00065 SER D00016 MTCFGRXMJLQNBG-REOHCLBHSA-N sarcosine 266344 116 7311726 C00213 SARCOSINE FSYKKLYZXJSNPZ-UHFFFAOYSA-N ribose-5-phosphate 731096 315 439167 C00117 KTVPXOYAKDPRHY-SOOFDHNKSA-N ribose 553135 217 5779 C00121 CPD-10330 HMFHBZSHGGEWLO-SOOFDHNKSA-N pyruvic acid 211668 174 1060 C00022 LCTONWCANYUPML-UHFFFAOYSA-N pyrophosphate 327517 110 1023 C00013 XPPKVPWEQAFLFU-UHFFFAOYSA-N putrescine 588119 174 1045 C00138 KIDHWZJUCRJVML-UHFFFAOYSA-N propane-1,3-diol NIST 214380 177 10442 C02457 CPD-347 YPFDHNVEDLHUCE-UHFFFAOYSA-N proline 364523 142 145742 C00148 ONIBWKKTOPOVIA-BYPYZUCNSA-N phosphoethanolamine 603912 299 1015 C00346 SUHOOTKUPISOBE-UHFFFAOYSA-N phosphoenolpyruvate 518184 211 58114173 C00074 DTBNBXWJWCWCIK-UHFFFAOYSA-N phosphate 345365 314 1004 C00009 NBIIXXVUZAFLBC-UHFFFAOYSA-N phenylalanine 537804 218 6140 C00079 PHE D00021 COLNVLDHVKWLRT-QMMMGPOBSA-N pelargonic acid 399229 117 8158 C01601 FBUKVWPVBMHYJY-UHFFFAOYSA-N pantothenic acid 690887 291 6613 C12276 D01082 GHOKWGTUZJEAQD-ZETCQYMHSA-N palmitoleic acid 706508 311 445638 C08362 SECPZKHBENQXJG-FPLPWBNLSA-N palmitic acid 713809 313 985 C00249 D05341 IPCSVZSSVZVIGE-UHFFFAOYSA-N oxoproline 485935 156 7405 C01879 ODHCTXKNWHHXJC-VKHMYHEASA-N oxalic acid 260513 190 971 C00209 MUBZPKHOEPUJKR-UHFFFAOYSA-N O-succinylhomoserine 710923 128 GNISQJGXJIDKDJ-YFKPBYRVSA-N orotic acid 586317 254 967 C00295 D00055 PXQPEWDEAKTCGB-UHFFFAOYSA-N O-phosphoserine 624355 356 57689797 C01005 BZQFBWGGLXLEPQ-REOHCLBHSA-N oleic acid 779120 339 445639 C00712 D02315 ZQPPMHVWECSIRJ-KTKRTIGZSA-N octanol NIST 247010 187 957 C00756 OCTANOL KBPLFHHGFOOTCA-UHFFFAOYSA-N octadecanol 755409 327 8221 CPD-7873 D01924 GLDOVTGHNKAZLK-UHFFFAOYSA-N norvaline 326715 144 65098 C01826 L-2-AMINOPENTANOIC-ACID SNDPXSYFESPGGJ-BYPYZUCNSA-N norleucine 374120 158 21236 C01933 LRQKBLKVPFOOQJ-YFKPBYRVSA-N N-methylalanine 286855 130 5288725 C02721 CPD-298 GDFAOVXKHJXLEI-VKHMYHEASA-N nicotinamide 471602 179 936 C00153 NIACINAMIDE D00036 DFPAKSUCGFBDDF-UHFFFAOYSA-N N-carbamoylaspartate 666187 160 93072 C00438 AMMONIA D02916 HLKXYZVTANABHZ-REOHCLBHSA-N N-acetylglutamate 604748 216 70914 C00624 RFMMMVDNIPUKGG-YFKPBYRVSA-N N-acetylaspartic acid 548028 158 65065 C01042 OTCCIMWXFLJLIA-BYPYZUCNSA-N myristic acid 634414 285 11005 C06424 TUNFSRHWOTWDNC-UHFFFAOYSA-N methyltetrahydrophenanthrenone3 NIST 594337 197 methionine 483560 176 6137 C00073 MET D00019 FFEARJCKVFRZRR-BYPYZUCNSA-N mannose-6-phosphate NIST 822643 387 65127 C00275 NBSCHQHZLSJFNQ-QTVWNMPRSA-N mannose 645856 205 18950 C00159 WQZGKKKJIJFFOK-QTVWNMPRSA-N mannitol 663215 319 6251 C00392 MANNITOL D00062 FBPFZTCFMRRESA-KVTDHHQDSA-N maltose 946601 204 439186 C00208 GUBGYTABKSRVRQ-PICCSMPSSA-N malic acid 463180 233 525 C00711 D04843 BJEPYKJPYRNKOW-UHFFFAOYSA-N lysine 663483 156 5962 C00047 D02304 KDXKERNSBIXSRK-YFKPBYRVSA-N levoglucosan 569637 204 2724705 CPD-12923 TWNIBLMWSKIRAT-VFUOTHLCSA-N leucine 346101 158 6106 C00123 LEU D00030 ROHFNLRQFUQHCH-YFKPBYRVSA-N lauric acid 547906 117 3893 C02679 POULHZVOKOAJMA-UHFFFAOYSA-N lactic acid 217657 191 612 C01432 D00111 JVTAAEKCZFNVCJ-UHFFFAOYSA-N isomaltose 983199 160 439193 C00252 DLRVVLDZNNYCBX-RTPHMHGBSA-N isoleucine 359251 158 6306 C00407 ILE D00065 AGPKZVBTJJNPAG-WHFBIAKZSA-N inosine-5'-monophosphate 1018687 169 8582 C00130 GRSZFWQUAKGDAV-KQYNXXCUSA-N hypoxanthine 619128 265 790 C00262 HYPOXANTHINE FDGQSTZJBFJUBT-UHFFFAOYSA-N hydroxylamine 255241 146 787 C00192 HYDROXYLAMINE AVXURJPOCDRRFD-UHFFFAOYSA-N hydroxycarbamate NIST 325318 278 16639161 DRAJWRKLRBNJRQ-UHFFFAOYSA-M hexose-6-phosphate 806282 387 208 C02965 NBSCHQHZLSJFNQ-UHFFFAOYSA-N hexadecane 525964 85 11006 CPD-8509 DCAYPVUWAIABOU-UHFFFAOYSA-N heptadecanoic acid 751309 117 10465 KEMQGTRYUADPNZ-UHFFFAOYSA-N guanine 744307 352 764 C00242 GUANINE UYTPUPDQBNUYGX-UHFFFAOYSA-N glycolic acid 227215 177 757 C00160 AEMRFAOFKBGASW-UHFFFAOYSA-N glycine 368707 248 750 C00037 CPD-8569GLY D00011 DHMQDGOQFOQNFH-UHFFFAOYSA-N glycerol-alpha-phosphate 590747 357 754 C03189 AWUCVROLDVIAJX-UHFFFAOYSA-N glyceric acid 377495 189 439194 C00258 RBNPOMFGQQGHHO-UWTATZPHSA-N glutamine 600000 156 5961 C00064 ZDXPYRJPNDTMRX-VKHMYHEASA-N glutamic acid 529100 246 33032 C00025 D00007 WHUUTDBJXJRKMK-VKHMYHEASA-N glutamate 489240 174 33032 C00025 D00007 WHUUTDBJXJRKMK-VKHMYHEASA-N glucose-6-phosphate 820524 387 5958 C00092 NBSCHQHZLSJFNQ-GASJEMHNSA-N glucose-1-phosphate 594647 217 65533 C00103 HXXFSFRBOHSIMQ-VFUOTHLCSA-N glucose 659798 319 64689 C00221 WQZGKKKJIJFFOK-VFUOTHLCSA-N galactose 648756 319 439357 C00984 ALPHA-D-GALACTOSE D04291 WQZGKKKJIJFFOK-PHYPRBDBSA-N fumaric acid 390775 245 444972 C00122 D02308 VZCYOOQTPOCHFL-OWOJBTEDSA-N fructose-6-phosphate 804279 315 440641 C05345 BGWGXPAPYGQALX-ARQDHWQXSA-N fructose-1,6-bisphosphate 936139 315 10267 C05378 RNBGYGVWRKECFJ-ARQDHWQXSA-N fructose 641863 307 439709 C02336 BETA-D-FRUCTOSE RFSUNEUAIZKAJO-ARQDHWQXSA-N dodecanoic acid, isopropanol ester NIST 536494 200 UJPPXNXOEVDSRW-UHFFFAOYSA-N cysteine-glycine 715335 220 439498 C01419 ZUKPVRWZDMRIEO-VKHMYHEASA-N citric acid 617342 273 311 C00158 D00037 KRKNYBCHXYNGOX-UHFFFAOYSA-N capric acid 451790 229 2969 C01571 GHVNFZFCNZKVNT-UHFFFAOYSA-N bisphosphoglycerol NIST 764660 299 102018 IBPDKUYWDGDBQW-UHFFFAOYSA-N beta-hydroxymyristic acid 703225 233 benzoic acid 339067 179 243 C00180 D00038 WPYMKLBDIGXBTP-UHFFFAOYSA-N aspartic acid 480387 232 5960 C00049 D00013 CKLJMWTZIZZHCS-REOHCLBHSA-N asparagine 553078 188 6267 C00152 ASN DCXYFEDJOCDNAF-REOHCLBHSA-N arachidic acid 856421 117 10467 C06425 VKOBVWXKNCXXDE-UHFFFAOYSA-N alpha-ketoglutarate 507392 198 51 C00026 KPGXRSRHYNQIFN-UHFFFAOYSA-N alanine 243971 116 5950 C00041 L-ALPHA-ALANINE D00012 QNAYBMKLOCPYGJ-REOHCLBHSA-N adenosine-5-monophosphate 1038688 169 6083 C00020 D02769 UDMBCSSLTHHNCD-KQYNXXCUSA-N adenine 646701 264 190 C00147 ADENINE-RING D00034 GFFGJBXGBJISGV-UHFFFAOYSA-N 5'-deoxy-5'-methylthioadenosine 967036 236 439176 C00170 5-METHYLTHIOADENOSINE WUUGFSXJNOTRMR-IOSLPCCCSA-N 4-hydroxybenzoate 537925 223 135 C00156 4-hydroxybenzoate FJKROLUGYXJWQN-UHFFFAOYSA-N 3-phosphoglycerate 610734 227 724 C00597 OSJPPGNTCRNQQC-UHFFFAOYSA-N 3-hydroxypalmitic acid 774930 233 15569776 CBWALJHXHCJYTE-OAHLLOKOSA-N 2-isopropylmalic acid 508690 275 5280523 C02504 BITYXLXUCSKTJS-ZETCQYMHSA-N 2-hydroxyglutaric acid 506306 247 43 C02630 HWXBTNAVRSUOJR-UHFFFAOYSA-N 2-hydroxybutanoic acid 258161 131 440864 C05984 AFENDNXGAFYKQO-VKHMYHEASA-N 2,6-diaminopimelic acid 686035 200 865 GMKMEZVLHJARHF-UHFFFAOYSA-N 2,5-dihydroxypyrazine NIST 397526 241 23368901 USHRADXTTYICIJ-UHFFFAOYSA-N 208646 353266 85 196901 295624 99 192876 250143 110 192874 583057 91 187054 938032 156 183433 328618 154 171305 1134692 441 171286 640915 189 170630 928626 142 169610 846482 179 168764 598688 174 161843 674080 129 161397 335593 100 145865 729694 197 131620 293525 87 126423 511515 110 125468 778899 211 124283 261987 97 121002 596203 197 120562 475084 98 120424 595290 185 120083 682906 170 119023 873486 103 117166 345419 191 117141 266458 97 111255 884835 103 109387 621321 217 108181 601350 100 106742 345160 147 104022 568162 130 103870 889000 387 103102 373630 117 102232 551811 128 102223 674414 175 100729 795533 217 100253 280744 116 87284 776238 217 87282 444113 103 85608 929531 100 85003 684849 114 84563 800580 128 84110 538028 116 84088 475100 116 64546 699999 204 43734 696371 293 42424 453012 252 42357 701804 116 34089 604262 117 32125 767393 217 31408 424066 85 31359 457416 85 31267 553709 105 23635 308124 85 22863 292339 88 22444 331691 229 21664 664232 85 18588 814481 128 18226 456864 145 18225 476014 179 18173 415283 131 16817 758926 174 16572 292289 209 6646 584590 205 5346 494094 85 5263 674220 187 4609 685736 187 4550 447676 350 4531 271256 262 3228 295060 184 3173 517075 217 3122 654564 205 2936 380544 85 2810 1053317 169 2788 722520 114 2705 501579 217 2503 841069 341 2403 424868 174 2233 668686 159 2061 250126 85 2003 681198 175 1941 417425 142 1925 260952 184 1912 855692 187 1909 493346 173 1878 573497 85 1875 592702 85 1872 471634 85 1862 219219 174 1832 375083 174 1805 598397 299 1753 795138 290 1725 627764 120 1710 475597 217 1704 505341 223 1700 478613 159 1666 492549 174 1661 631457 174 1064 594945 117 1029 220340 85 816 737051 217 657 227730 173 552 947068 203 479 472741 98 453 280176 86 443 222093 131 299 430778 104 257 1134576 441 168 878989 122 137 246162 204 134 974612 144 99 701191 204 91 221732 100 62 247887 85 47 354110 85 39 397287 97