metabolite_name 01 Blank 02 DMEM/F12 no adds 03 BT-474 LW6 Veh cells 04 BT-474 LW6 0.1 uM cells 05 BT-474 LW6 1 uM cells 06 BT-474 LW6 5 uM cells 07 BT-474 LW6 20 uM cells 08 BT-474 LW6 50 uM cells 09 BT-474 LW6 100 uM cells 10 BT-474 LW6 Veh cells 11 BT-474 LW6 0.1 uM cells 12 BT-474 LW6 1 uM cells 13 BT-474 LW6 5 uM cells 14 BT-474 LW6 20 uM cells 15 BT-474 LW6 50 uM cells 16 BT-474 LW6 100 uM cells 17 BT-474 LW6 Veh cells 18 BT-474 LW6 0.1 uM cells 19 BT-474 LW6 1 uM cells 20 BT-474 LW6 5 uM cells 21 BT-474 LW6 20 uM cells 22 BT-474 LW6 50 uM cells 23 BT-474 LW6 100 uM cells 24 RPMI with dFBS 25 BT-474 LW6 Veh med 26 BT-474 LW6 0.1 uM med 27 BT-474 LW6 1 uM med 28 BT-474 LW6 5 uM med 29 BT-474 LW6 20 uM med 30 BT-474 LW6 50 uM med 31 BT-474 LW6 100 uM med 32 RPMI with dFBS 33 BT-474 LW6 Veh med 34 BT-474 LW6 0.1 uM med 35 BT-474 LW6 1 uM med 36 BT-474 LW6 5 uM med 37 BT-474 LW6 20 uM med 38 BT-474 LW6 50 uM med 39 BT-474 LW6 100 uM med 40 RPMI with dFBS 41 BT-474 LW6 Veh med 42 BT-474 LW6 0.1 uM med 43 BT-474 LW6 1 uM med 44 BT-474 LW6 5 uM med 45 BT-474 LW6 20 uM med 46 BT-474 LW6 50 uM med 47 BT-474 LW6 100 uM med 48 RPMI with dFBS 49 DMEM/F12 no adds 50 Blank Formic PAR 457623.367 1863975.163 675630.4915 1291535.009 2158884.139 1965772.357 912361.428 1208111.652 1133969.974 1218380.441 836104.244 500752.5085 2342431.321 2953273.601 628421.361 403786.191 764199.3685 1443838.108 1647490.371 2990826.258 1271191.937 989584.7165 2114925.826 602016.05 2106952.654 2739121.136 2630573.167 3193444.651 2923113.747 3310014.072 4118520.769 2324138.286 2609320.951 3211631.709 3660081.311 2182172.007 2418766.797 2331922.015 1878082.487 1190283.22 2135061.89 2375100.267 2238423.549 4744429.089 4093395.394 2810141.502 2466344.173 2116769.475 2445484.195 717265.2325 Acetic PAR 854541.442 8937346.415 2708176.062 2310049.75 1711132.641 3339773.161 2070770.918 2395993.889 3884468.542 1670400.211 2562979.623 3189670.956 3677521.087 2567940.466 2505047.393 2399109.459 3419749.391 3604419.33 1951812.146 3395919.183 2878826.314 2631639.49 2942136.906 515951.8355 768601.8356 1129883.85 1426736.895 1313652.832 953628.5755 1172511.886 1096087.44 354409.7525 523927.9142 1035472.759 1287764.005 860703.8532 1945103.887 1564333.129 907845.0729 1223891.256 1057450.292 1136269.589 1132464.009 1596849.305 1387783.12 1369026.706 1600219.598 1564280.724 4389400.469 2615592.254 Propionic PAR 99053.273 1731441.579 1953060.009 1838336.242 1461488.999 1410180.747 1652404.879 11081.9115 3004.456 9861.0015 17328.9905 18416.277 7951.214 12265.714 30092.2665 16810.3205 4995.0275 11334.935 20149.9765 12709.184 20075.967 5709.2235 14092.206 30401.3775 22881.341 11616.2535 Pyruvic 32 16077.466 7321928.914 3382866.425 6975768.746 7202835.826 8695878.8 6895355.068 5150275.249 3404164.236 3281734.165 5804783.577 6468135.776 7184816.023 6236517.743 4928123.904 3281283.851 3052831.284 6330069.276 7740517.924 8541095.177 6012122.002 4738235.068 4098001.817 6835.884 1706041.948 2286697.461 2435993.763 2452228.404 2222141.343 1898859.228 1381097.41 6761.12 1591921.266 2499421.892 2557371.431 2493066.89 2272080.225 1957873.141 1443176.281 9734.7215 1444044.8 2349133.543 2483933.32 2542917.653 2273300.393 2055206.256 1477531.848 12826.6365 4039294.932 14354.096 Alanine NEG PAR 3081.278037 3963142.431 62579669.26 122952611.1 82408043.51 107581779.1 89328483.29 65577885.44 51666406.81 57778523.1 71016954.55 74340250.66 76761732.41 62858424.93 58649158.8 80821297.95 58643090.56 72972008.2 112422574.9 78417695.05 64987898.96 57967499.62 56018009.12 10592505.17 1835651.913 2158618.791 2264988.774 3138664.109 2913571.266 2471550.203 2333201.062 11795257.77 1893568.925 2249578.586 2267341.748 3330956.434 2902486.348 2554075.302 2271247.422 11705096.13 1864949.833 2198263.783 2308954.467 3369204.086 3322099.616 2514004.873 2267431.325 11798630.8 797302.9321 4970.883384 Butyric PAR 10536.7795 4922899.461 5720766.163 7314832.87 7951728.774 21746.1275 8151783.234 6649224.37 5529946.086 5432692.363 13448.9705 9504.713 8183947.51 10970.905 6385016.846 29740.24 8886.2085 7064025.245 7558275.425 8928464.806 7321581.557 11067.9735 6109969.927 5332.47 1146974.066 1760058.153 1628258.165 1696115.479 1586343.511 1361163.069 1107453.48 42011.20582 1189662.095 1806158.247 1822396.231 1709835.224 1673420.074 1422514.77 1159318.789 50862.00132 1012037.485 1713449.371 1831955.993 1845027.392 1671444.249 1551677.647 1071521.822 72677.714 2517454.535 Lactic 87 6113.62554 3225.659641 3415952.311 6401550.6 6837076.449 11076734.68 7903649.553 4680782.192 3129285.985 3049640.288 5607896.585 6579925.749 10115386.9 6846170.732 4284762.961 3244930.715 3195256.763 5538320.772 6492365.623 11387702.7 6309144.781 4571235.967 3676637.089 47697.0991 2995370.077 4307915.539 4607265.184 7213294.922 6889075.679 4960844.953 3667989.662 49532.13855 3226893.181 4599814.105 4810237.321 7496845.549 6935307.551 4985657.032 3931949.22 56568.84258 2633734.206 4597170.374 4727027.399 7639834.969 7591516.129 5090471.619 4045297.545 48527.49047 1085.023549 1439.528422 Lactic 71 5156882.932 10253837.59 10412235.61 15986663.13 11426427.47 6813359.386 4155831.956 4225749.924 8303422.508 9628096.309 14679933.09 9500333.951 6341088.327 4489443.358 4217351.499 8450244.826 9956179.14 17012101.35 9786510.361 6570865.249 5484540.045 29427.33361 4195341.592 6356497.912 6947401.698 10986398.02 10160195.52 7669627.516 5679725.808 26594.35567 4627708.97 6948652.52 7019325.374 11131463.01 10566973.01 7447187.917 5908928.246 58025.73881 4084130.998 6737740.898 6863717.631 11204658.74 11125357.6 7403506.802 5705309.005 14744.03352 Malonic 59 638157.7701 30145.30367 68631.22958 82405.61842 73639.54842 101009.3809 86279.21454 96648.18959 103488.304 101920.4863 78859.67716 40479.45264 128986.9867 63191.13728 105242.0172 77634.72478 67854.73517 49054.84492 109645.933 92580.72509 72338.00335 110718.7092 62306.33402 18370.06897 8877.449246 64239.64067 70729.55912 37689.74434 28204.75013 44384.72323 24461.46585 72383.60733 26631.67147 30441.51703 47902.46177 23360.68711 48475.99637 47534.58341 91495.77561 26776.00968 42782.25764 32037.89476 32685.8165 58003.41882 22441.61767 53709.10961 70384.94202 34896.5335 12141.4826 42623.03982 3-Hydroxybutyric 17 144.0048965 99.19384799 23443.83122 21882.56943 19727.30594 19931.69714 15020.18933 19871.04274 19784.19123 12355.59031 15063.36838 15989.75583 23737.74493 7362.049296 9187.783522 13362.17558 17819.01608 23013.36119 21558.46082 12729.22989 10320.52537 21045.13184 21263.28118 1135.024607 11570.20589 10693.80571 12430.84016 9128.193658 8886.364737 8462.483026 9351.90204 2687.337322 9473.945234 9982.057709 12092.55637 12669.79858 13340.099 12566.72075 11258.11152 2339.327331 14572.63228 10527.40974 11026.47097 10207.46209 10299.69596 10163.58553 11840.02907 1500.107157 263.9300301 531.7823814 2-Hydroxybutyric 17 1196.564198 737.6879458 2716.388105 4004.475571 2251.110381 5844.974961 4450.959231 2532.641411 1822.618991 6555.720388 5167.794841 1804.019176 9877.323626 7019.062801 5834.243916 9266.189896 5345.37357 1318.847854 693.0548357 1283.682102 845.2338639 2027.764904 7043.90988 1476.81313 4432.015541 550.106112 2531.248594 275.8524574 2420.374589 4156.278782 1065.709477 2102.484074 834.3908625 2108.761739 3566.157009 3049.245411 612.0154019 2773.943484 1522.750166 1361.952718 3134.199904 4867.11431 855.228406 3958.297121 139.4027402 1208.915128 2429.825161 1420.844034 569.46744 384.165297 2-Hydroxybutyric 57 2297.464429 34228.96694 5956.08873 13291.63589 2806.618012 5645.299375 2509.08288 7463.020144 4044.406503 6518.270835 4069.886317 6622.504395 12676.15258 4112.133703 17620.31202 34956.92508 4228.924309 4044.607113 7925.630353 13706.63182 11013.60405 30995.76454 2209.663799 23194.90371 212929.81 190839.7312 9584.287533 202241.3896 1080.77876 235345.1092 220838.521 17691.39259 7601.172216 215972.7289 194023.9802 212882.6931 209489.1364 189173.4944 207354.1447 2642.851786 227539.7454 206054.4122 7041.889259 212901.5105 178575.16 248731.9769 209888.8035 29058.16728 1135.047582 3001.788019 3-Hydroxybutyric 59 76308.41884 9411.150078 1347568.759 1671015.467 1718277.831 1734812.274 1638782.06 1553338.424 1150149.079 1152042.613 1467090.906 1619514.815 1469498.903 1513106.798 1467752.703 1354887.157 1228675.128 1484822.992 1620743.259 1465119.03 1486250.522 1334387.029 1448112.746 43049.30327 1196637.6 1205846.143 1285665.778 1438366.473 1386194.527 1343196.491 1265713.363 20539.26199 1356435.834 1269602.057 1329295.791 1415700.768 1353083.987 1439507.999 1238760.51 56640.07007 1312825.716 1349169.322 1346311.387 1493280.608 1335585.453 1515903.388 1349273.655 5078.210629 10617.30008 4901.990423 Fumaric 71 25898.50664 38145.06384 9803040.1 13903489.09 14632058.71 10529521.82 11703494.8 11049853.26 7891062.268 9768215.734 12473154.7 13896652.64 8837995.515 10276180.74 9537221.721 8394269.281 8796775.386 12261885.07 12917092.7 9257597.267 9821464.255 9033905.734 8609209.16 74731.08037 135419.0259 132593.2743 179231.7013 209902.1478 173119.1767 146535.5733 140462.074 70940.98969 162308.5762 153160.8496 142527.1323 186450.3995 242952.4948 155661.4126 168333.3774 28106.75258 170450.4378 116239.8862 150644.0294 168645.3836 189431.4633 198372.7425 154589.5656 86624.01152 41627.46943 20360.49324 Maleic 71 7212.402439 57769.25841 131403.3176 132758.2239 119345.1559 88769.53186 136436.6933 105053.9483 105277.4096 82232.71366 99838.8677 129443.2069 111537.5041 76473.87437 112264.4653 101683.4326 71878.83752 119115.0046 106646.0211 109208.3292 91990.74646 105595.4002 130287.0075 28714.08264 15720.01643 45027.76484 25036.85904 29497.84817 39664.89026 33675.30198 34718.49754 37729.96164 52502.13196 18545.64404 12760.69416 34380.20169 24317.39215 30772.47137 28167.96477 31274.13447 25478.70259 61120.24319 11058.40475 52153.45776 48478.85897 17780.07233 34867.46256 14658.46681 60896.34227 80238.26319 Maleic 27 Succinic 73 4787.227633 63565.01997 2432575.084 3474394.131 3778292.007 3969981.363 3567998.324 3346288.448 2732403.46 2506291.628 3267058.079 3865002.539 3929399.571 3589091.095 3212921.41 2873597.924 2386057.29 3389821.959 3794498.059 4125997.081 3471496.766 3060713.724 2865589.413 220728.5935 365928.2058 393514.2993 400382.6479 424825.4384 385729.5803 372512.8147 358924.8519 291840.059 361304.9847 428448.1625 393620.3456 438412.9946 409727.2302 365560.7224 386915.5984 268347.8981 453662.2329 410310.1883 382503.4222 443310.0165 391381.2572 414778.8895 414948.0245 255202.1725 138706.6242 16767.11094 Succinic 99 1208.382055 3459.704955 299192.3087 383845.2501 427894.6821 458381.1179 470504.7806 383735.1378 330446.1527 287418.9129 384404.2296 455806.0793 454016.6092 416414.2889 358706.4322 312810.3929 270655.1494 446699.1851 442046.2565 462077.2464 408839.4563 323570.1002 343640.0536 31418.53558 40606.03882 37919.5975 51749.13641 52698.48375 40184.91872 52852.92064 54723.77669 36689.99113 57792.57176 49971.12184 43342.58559 55020.0554 44364.97655 55356.6288 51923.89145 32771.00974 62556.40743 48493.45331 51850.40584 54065.77022 52667.81682 50917.93413 52349.79763 28699.03022 20487.17335 936.7911851 Methylmalonic 55 926.5941458 1516.824492 2371.034042 3384.096263 7644.915615 2622.183761 1577.87613 1267.44287 3551.792059 1269.706583 1209.771845 2059.048021 1423.599532 6725.421784 2263.028425 4497.842889 1762.646662 3528.903734 5220.140563 2764.688909 3847.126103 4277.350685 1910.871507 1324.923869 1221.166933 2110.081142 1518.502181 1122.316468 603.6454924 629.4680946 1561.464192 2115.917662 1348.791252 663.6033338 1175.337979 1521.937841 1310.420966 1322.158244 1621.245004 2749.835636 1906.310889 2071.969685 1418.046695 1195.004023 1505.154478 1523.095013 890.8218609 1324.988541 507.0264542 1266.698513 Cysteine PAR 95623.87958 214271.3568 269942.4545 127777.1405 279560.6257 317815.257 150004.5167 206719.0514 188893.3941 271601.6154 147723.042 180505.216 455307.562 448439.6541 228031.6862 263579.8145 159940.0786 240383.3865 329849.2274 500294.8695 316633.3848 376206.2654 295740.103 137472.506 135141.9979 60868.17748 21364.71779 74531.69596 125848.4614 103658.6891 97951.86812 211086.5023 76362.98502 66198.96591 76546.08714 224668.0905 34724.00026 57184.05811 81229.26712 112761.0388 115289.6327 105560.5039 98062.97965 38408.74872 76039.39576 27217.41897 306134.7299 248862.924 258959.7544 97981.39535 Taurine 80 13957.04466 47435.55604 111804219.1 116595910 113564320.3 103404703 93958503.09 106924450.1 94998852.86 110986416.2 111144946 111275248.9 91698771.41 91754381.35 100910469.7 93380598.38 113462099.8 106672061.3 110716425.5 95900049.78 94461216.92 97980134.26 99185601.6 252279.6073 805169.7444 633432.1322 760862.3215 1256701.744 1386048.873 1020219.619 982541.29 260779.6952 752426.9751 721201.6521 730112.6677 1321446.502 1239169.157 1220233.634 1054200.589 253077.7386 792837.6572 845228.6356 793262.3629 1271534.813 1318771.412 1147143.42 1169122.611 244710.5875 39658.04692 10508.36304 Pyroglutamic 82 4075.991683 5582931.129 31830122.63 34255495.47 33259900.39 34737347.9 29306153.67 27471998.63 26326326.14 29873859.46 30838254.49 31608685.77 33539970.42 28344007.31 28159430.87 25413056.34 32017995.92 30466112.34 32221600.05 34213007.51 28041545.85 26980068.27 27388219.99 10642057.94 13971562.82 14161702.74 14443523.22 13998857.92 14823047.61 14425467.59 15066481.5 11510510.69 15533662.06 15175485.91 14581148.79 14005645.62 14680893.83 14110797.1 14749742.84 11239184.9 14877997.34 14592619.67 14685812.67 14398072.96 14060069.69 14326833.36 14511092.15 10927023.27 3410006.771 670.5024677 Citraconic 85 268515.2597 46214.46398 261278.9384 309434.189 285906.907 70334.88753 253004.0341 260950.7964 256752.7042 297493.3987 279741.2376 310202.6509 319365.1284 74127.50053 243865.4211 219725.396 269841.221 301938.4088 299761.6937 324844.7566 248311.1834 225679.3092 292125.2899 13595.22664 5224.919569 12318.1328 6583.7399 2889.161542 2597.764737 4128.954916 2048.632557 4104.182143 10248.87075 13389.92441 2078.850114 5471.585497 9262.068453 12052.9845 6232.792057 7139.375837 6107.286487 10537.58731 9876.652007 4722.438698 9764.913944 4583.289753 7645.17638 7095.255216 29680.69108 23317.10796 Oxaloacetic 87 2182.958304 240.1137972 161534.0247 113427.6814 129048.1808 93834.93966 100810.3703 83463.81586 68664.41384 107732.512 163106.06 124344.5739 126306.5701 116618.4778 92683.89304 65434.35746 71887.29914 147749.6731 170680.76 150802.9255 158759.1278 105652.2637 74965.57917 1581.247904 16926.43463 14782.90196 5649.412233 10339.1002 4027.301155 8663.244561 8749.31882 2088.441965 14819.59978 31750.58119 10167.09179 4912.901896 11911.8289 12312.40452 5549.040341 3846.948713 8397.166517 12004.79503 12152.74854 9788.159383 9920.433808 5961.56708 12784.52446 1224.938181 2051.837634 566.4978704 Asparagine 113 2899.575729 1551544.66 36465430.27 50525625.31 48061266.13 35343288.37 32426191.18 34956974 25819397.85 34015185.59 48553718.82 45247338.21 31506091.9 31627063.05 31149031.71 26250968.36 34707998.43 46557530.17 46271938.54 30975029.41 32544172.33 30422631.68 28472806.51 4776721.959 6268766.627 6471451.592 6169302.668 7205022.426 7857953.707 7647330.771 8019481.621 5108109.731 6789096.638 6589888.021 6301609.174 7370602.154 7795206.425 7667660.447 7987999.07 5174725.44 6969790.911 6377077.967 6616967.45 7309622.96 7506479.071 7193165.683 7761425.322 4962219.182 1326517.372 4345.411482 Aspartic 88 13535.02977 8524740.515 92048811.31 80126696.67 84597128.01 58553729.99 57248360.34 77151955.67 72993063.34 85619256.48 84276060 77069388.09 52823895.18 61300107.94 74358293.55 70456410.98 93744014.5 82524116.21 80744700.56 58898880.77 66114980.94 75109866.96 76117929.01 32398402.32 20764695.88 20769423.76 23115490.02 22666673.63 21598166.86 23150809.19 20334428.56 32940338.36 21424902.24 20563501.38 20962404.21 22092382.25 21335168.35 22183884.37 23524897.07 35354706.05 25372480.78 22885700.23 22470388.27 22351439.12 22642874.49 22486518.25 22491514.79 37533149.15 7812970.928 9222.560396 Aspartic 115 4476.376202 2187323.778 24259787.35 23123375.02 22545267.03 15498394.33 15094081.42 19655062.05 18774046.42 23631709.73 22687775.82 22315884.89 14051711.96 16160171.56 19857161.32 17962862.45 25745581.02 22169331.29 22295129.79 14852549.7 16812836.14 20015180.04 21000468.18 8247060.422 4898139.98 5032572.369 5263419.934 5270936.776 5363251.879 5355582.187 5264998.777 8100924.913 4819623.713 4960154.037 4935466.407 5219340.191 5336713.675 5299682.488 5567093.263 8647706.842 6069646.968 5430405.292 5360500.121 5291971.395 5407648.113 5184210.8 5307863.236 8159254.387 1786354.87 340.7104512 Malic 115 76971.53237 199414.9165 103915847.4 136475260.4 138780472.2 105554058.3 111924585.8 109567862.9 90961270.18 98456654.44 124471595.1 132439755.2 91315595.47 106179938 106005570.6 89134323.67 90870164.21 118072584.4 130355780.4 89392188.85 102005827.7 91542063.12 90581882.33 417499.1186 1770862.143 2079464.488 2049976.6 2253820.598 2284610.688 1962566.129 1667935.102 449420.2457 1723280.158 1903074.731 2076765.224 2298231.392 2045387.442 1834633.143 1835744.482 513666.8897 1748986.283 1994024.168 2031725.089 2537799.519 2293221.602 2204254.319 1953518.063 437790.6129 217946.0779 50402.78338 Malic 71 43531.66117 72525.94408 41399201.76 56608993.99 60548928.92 43068044.11 45133911.34 44698920.56 34117701.85 39503252.9 51222960.61 54613451.85 36360143.23 41140409.03 41597400.99 34549005.04 36612116.55 48397849.84 54169422.24 36647124.53 39559726.23 36865166.48 35039796.02 154170.8484 638793.2815 688006.5013 761862.3996 826113.276 750262.5112 701445.3595 659052.5454 174441.5313 677103.8886 752750.7773 699419.1023 805727.3856 797475.757 727866.718 657782.5762 180395.574 652997.168 781742.6563 788477.6655 912522.4817 824780.597 838182.9806 700161.2869 164210.9313 17095.47175 14101.10429 Ketoglutaric 101 204201.2398 91966.26452 13086652.61 17522764.94 18110513 14713584.58 17175724.61 14668126.56 12437618.43 11810446.68 17693169.82 18150780.24 14925149 16100908.02 15428900.74 13535655.88 11344182.49 17028823.6 17377253.77 14845933.27 16318155.03 14006509.06 14106523.32 314763.7501 1509665.818 1338856.686 1467697.474 1067009.591 1229584.457 1445802.853 1350763.737 229690.0716 1454438.244 1352497.686 1463167.698 1466766.228 1602653.059 1420912.6 1499716.192 268285.4828 1775827.11 1687196.971 1684948.8 1287513.11 1402657.157 1498982.268 1634007.679 249789.3276 243096.678 76745.68863 Ketoglutaric 57 82250.6389 335032.3417 2281300.419 3208712.261 3118182.321 2510566.653 2967458.023 2570042.383 2154381.372 2071833.79 3153886.635 3131878.026 2681389.906 2885498.345 2589970.225 2303574.012 2169095.28 2802956.205 2983191.678 2539619.638 2878101.637 2402622.24 2296125.597 199400.1028 450407.5531 528192.1932 356113.2802 276474.1638 524538.888 481263.1811 627173.3949 215555.0964 504600.3853 456452.6031 466296.3732 469983.2474 360466.5767 606985.3917 485548.7609 119234.4139 511844.581 500681.2197 543344.8662 542243.809 455796.1703 438721.4922 415695.567 210236.3382 221349.69 56354.97249 Glutamic acid 102 14363.43653 11817818.38 201027535.1 189972892.6 187630514.9 154881631.6 156360990.9 183243311.8 176228159.8 196610132.6 183225075.2 179062694.5 150585427.9 164213534.1 173852271.1 176359721.7 201730486.6 181143694 183551111.1 145888335.6 155173414.9 175321034.4 182851144.7 31573066.93 40883370.27 37921738.63 37765996.74 38104229.02 41683523.88 42042689.62 43687132.04 26671768.65 41102703.74 43398730.46 40802801.57 37478681.92 38958634.22 44789491.25 43285003.39 28323149.93 49442570.49 41938862.87 44128503.79 42304792.83 40934748.28 43886825.16 46643822.82 28209599.41 8582155.019 7823.838297 Glutamic acid 128 6677.675034 3248141.396 89056465.31 83615882.76 81460751.42 61186411.17 61093580.54 78621209.4 74505246.07 88134505.73 76937525.03 77691265.45 58382053.15 64975713.74 73369283.19 76069759.8 93108517.99 79010858.57 80131904.1 56360940.81 62623292.01 75769046.07 81826514.1 9453540.092 12682724.09 12074300.21 11703660.36 11530499.49 12770248.2 13449620.54 12819557.27 8759524.584 12205915.32 12522681.32 12766183.24 11020988.46 12282646.08 13421417.19 14132455.61 9004407.997 14647615.08 13489269.43 13536931.57 11846924.66 13050908.2 13854286.38 14508590.61 9014095.91 2359034.16 2538.382861 Xanthine 108 1781.233225 3653.877816 337302.2559 785612.6759 319670.2919 299465.2433 269496.2787 409183.3923 828311.86 284801.774 222751.9594 234673.3306 261028.4031 1013359.343 364531.9032 416299.9862 313843.17 208011.6914 245858.9149 283853.6636 294117.0344 407805.8187 924458.5587 162449.8472 1131832.081 967268.4797 1076439.04 966748.7495 1172889.512 1538651.904 1576304.72 157968.4836 1214717.943 1048732.603 999498.7264 1141786.007 1173735.105 1527438.822 1626751.2 164755.2642 1190663.658 1031394.936 1033498.934 1106372.033 1068365.225 1552184.161 1819389.71 165516.0555 2734.963536 2310.053626 Phenylalanine 147 1276.496913 24929392.79 15579739.07 16555252.28 16613902.28 17778683.89 16409581.06 16296370.41 14863212.98 14717449.2 14805411.65 15450348.89 16368907.22 16028551.44 15843448.97 15622437.06 15713991.32 15226043.14 15444413.35 17282408.14 15172084.29 15759866.38 16451282.92 8014750.299 4081338.465 3543172.22 3201778.496 4404229.95 5102638.574 5534290.796 6041250.106 8574855.895 4274422.903 3332327.021 3192545.672 4536057.826 4819176.09 5073822.133 5566370.204 8302879.702 4532148.237 3212022.825 3280811.267 4300723.525 4753642.743 4619823.02 5538640.091 8004888.677 16293781.91 1219.454913 Phenylalanine 72 11852375.28 7092641.997 7406449.503 7463502.283 8050220.389 6989178.356 7245301.628 6636313.714 6764380.47 6428572.901 7024550.383 7172831.13 7112381.849 6967441.767 6598584.971 7016070.099 6572292.067 6999249.541 7499495.924 6617513.603 7011019.305 7482746.746 3536809.424 1765211.896 1512549.791 1440055.755 1916534.766 2269946.766 2397051.823 2509748.523 3796966.229 1876116.541 1393322.295 1383638.525 1943217.941 2160841.382 2224297.765 2462171.415 3518215.898 1983550.65 1347452.764 1361634.384 1888367.596 2084552.942 2028141.843 2478742.827 3570367.732 7286464.469 Uric 124 1653.654113 7775.281189 89308.54506 264014.5427 149364.824 191959.9585 186094.0051 112733.1239 139261.1205 125822.2886 121980.6163 143891.0863 140167.1183 229916.6029 136894.5324 113501.0451 168475.8012 116706.5069 151540.4593 177881.2553 129083.6204 117343.0136 182172.1551 872.4254732 404578.2969 378796.8118 502187.4171 565844.3998 519449.5499 523046.0615 521263.6151 1051.749233 433822.899 419671.4153 397091.7406 553540.369 503951.897 498319.5048 522990.0571 2094.100954 411276.8949 442252.4502 442563.8772 558808.2432 574285.0336 526115.5172 550174.8606 3296.633748 6349.994707 815.2846729 Uric 96 37073.67066 94969.74434 50086.28778 50648.21926 72366.16862 55453.94199 65218.09338 41580.65284 40987.3504 49990.1431 56809.07689 96724.11245 55114.41423 46616.94898 62928.19455 34807.20086 50742.04086 59604.33272 48627.59452 64141.2185 90390.09602 137990.9305 121224.4495 176990.4946 182320.9232 191114.8817 164192.3983 191443.4413 148172.1989 143179.6767 146044.9078 182745.5986 160574.9865 189629.6941 182474.272 146882.7317 133226.0144 153888.1313 192051.6297 175152.3104 176311.2721 204131.355 Glycerol 2-phosphate 79 11583.94277 733.1659643 8798600.489 11350967.1 10730647.99 8459535.85 7563715.969 7055052.307 4761499.154 8797819.043 10277202.5 10171144.94 7966169.307 6831337.874 6291444.387 5437260.568 10087956.29 10131136.76 9265033.635 108540.2282 5912861.47 5996530.781 5855381.519 40156.54215 86929.72159 75142.99551 72916.47508 103737.0882 405.8244308 244.9266431 97152.15588 29843.57701 71899.03179 75345.47842 89093.98444 112758.3937 131635.7276 98547.29234 99042.69254 29689.71068 68195.77744 90956.15652 75603.55036 111525.7745 154194.1508 1128.628201 120623.9821 638.0891822 179.4246832 906.717435 Glycerol 2-phosphate 127 3195.932055 2429.852619 49764.21102 10099.67475 184861.936 195750.2989 266553.7363 1612.441014 21705.29863 6903.310161 3426.29311 201503.3743 235616.8327 12718.8314 2590.8958 5045.93706 229161.0814 250612.4679 5308.259313 250803.655 5599.645459 188934.1017 3293.352157 5384.4657 6539.977935 1674.839969 1965.149455 4443.127872 1945.821395 1812.617935 3276.361425 2442.555849 10429.6553 22778.23879 4204.419086 2505.840786 1591.187258 8050.11465 5698.034039 2112.522795 2481.089366 1940.148796 11383.39536 12362.30146 11164.71463 11595.04629 14026.56027 2485.011637 8331.252652 Arginine 131 364582.5101 40650908.41 39974245.69 55960419.23 53831228.11 52071468.01 38830439.74 40131870.57 30815370.68 38010933.06 52403894.32 50660107.54 47952928.51 39932963.87 35382754.74 32068637.56 38883723.06 50373647.57 54291064.67 52167220.58 36840401.71 35453153.06 32620702.5 12067736.4 46818607.41 47425093.34 47342153.35 48606088.02 51409597.54 51621254.81 50082903.48 12370072.36 49495834.66 47910849.16 45807188.13 47330968.13 50947619.46 51126802.38 51481131.49 12617106.74 52068698.87 48120078.4 47497316.64 49068425.38 51047050.59 50374430.7 52312201.4 13185232.28 43027004.75 106193.5247 Arginine 156 20431.72117 2496710.935 2435488.285 3443399.194 3283730.334 3170193.288 2368066.155 2453261.828 1900070.641 2308868.437 3228803.779 3111089.303 2900636.362 2435631.631 2167441.565 1942689.625 2331775.638 3084639.952 3332620.962 3184367.606 2236145.875 2145116.146 1968175.021 742787.232 2883342.92 2908554.136 2948551.519 2965365.859 3192213.944 3161834.942 3099235.478 753067.8817 3023607.304 2937385.709 2787228.374 2886739.26 3109611.887 3143415.019 3161990.382 768266.1723 3162287.533 2924796.734 2933643.349 2997081.694 3140461.499 3035914.035 3218633.031 798955.2694 2600900.552 5687.888825 Citrulline 131 2905.096578 12589.92741 370026.2555 522333.3962 490759.9601 396355.6995 279344.0878 399471.6473 300282.4703 381452.6963 460484.37 455607.6661 344798.3609 371250.8284 355743.3481 294639.51 389662.5403 406051.7713 498248.8754 365730.2622 293838.7906 326193.1208 357050.453 73598.83526 165846.2104 109380.9115 130192.7249 135535.2471 128976.069 133341.6893 124036.6388 77798.86862 140801.3562 126959.1713 132443.2235 140787.0424 136327.9207 151142.6517 150795.9906 102926.858 155130.6481 138200.7858 140377.9665 137875.621 138414.6302 153653.4973 169034.0309 91798.32845 13203.01796 2248.252691 Ascorbic 157 24374974.09 147554.267 232725.616 278510.8275 229098.2108 230299.6893 196574.3811 253014.1365 218135.2622 216583.9426 274963.8634 262903.0972 224408.9555 225979.2505 239806.8048 226994.4922 227230.8826 238630.5098 271902.1479 246384.0257 209949.0326 207716.2678 219067.6391 30239.14273 102359.1367 69153.71835 55105.80013 96567.16211 48729.71089 119618.3639 93331.5229 65460.13342 84151.97408 101826.3481 124956.7008 117365.3873 81005.88232 110678.1556 91563.15654 51124.84728 91830.91085 81638.4617 58103.48344 125347.6787 100360.0861 56180.93418 62469.26014 58678.67929 110000.2499 33952.65621 Ascorbic 79 11402954.35 33167.41698 5789.381018 4353.35953 15688.2661 53454.99109 74873.98324 46593.0319 20508.57788 258219.147 300764.8698 280141.1462 280978.61 359572.2643 414082.5631 236837.655 244308.1299 418219.6031 99240.45927 394119.0935 123069.7517 131122.7735 353980.8561 52559.79593 292848.412 163263.0946 222418.7052 231569.5385 12898.16115 6957.101778 26813.34852 12257.68206 255589.9383 11124.1261 235458.7136 506192.8494 229785.4424 22024.4026 6890.317615 9116.601787 261026.8394 18432.63054 213900.3505 21858.75936 22421.6242 276643.7071 272294.2079 278239.8485 11040.70861 8113.026512 Glucose 59 12275.29687 184014200.3 6581085.069 6776778.661 4893625.425 1687863.298 2100546.204 4054607.261 6299563.152 3478549.309 3654448.542 2875551.762 1887616.744 6408342.259 3829931.201 6087349.36 4796510.774 4244718.531 4795728.754 3388863.981 3589555.61 7918505.893 7792178.053 115890275.2 83616125.13 74039171.66 69555893.28 41310688.63 54344366.7 77695037.92 87334985.85 122052135 90454370.51 75225865.99 68736910.14 42189520.85 50390503.87 72096644.5 82844172.43 115435953 93524010.22 71848588.51 71893856.38 39269382.48 43470199.5 67211265.92 81533824.61 114957280.2 174617063.5 23857.67396 Glucose 71 395.5519837 67606392.37 2146044.277 2159753.058 1536283.664 598014.9471 681345.1358 1312509.79 1996403.888 1136240.778 1124957.554 960320.7499 609561.9013 2101112.612 1238279.727 1948353.92 1524960.093 1360607.104 1586104.026 1115732.665 1131612.748 2539859.032 2486709.24 39596644.68 28162471.3 24365317.16 22847934.7 12642165.64 17487323.71 25062417.36 28488557.76 41138335.12 29888332.8 25059952.92 21821980.99 13562358.4 15937996.07 23023380.06 27072542.81 39827084.49 30421759.03 23382078.93 22903459.73 12709219.71 13847301.12 22323843.98 26934167.82 39655677.89 64380070.41 4816.311015 myo-Inositol 161 14727.39036 2149845.747 14443317.29 12905646.05 12709540.08 9751702.331 7677216.889 12200829.17 11106134.76 14499387.83 10803669.69 11204169.92 8024488.585 7705403.342 10706630.89 11596856.02 14674077.36 10979142.46 10968454.04 7836521.426 8073203.35 10694405.31 12102763.19 1572202.419 1458228.196 1471430.478 1555325.508 1572011.384 1617624.789 1565647.347 1544465.814 1692394.623 1503573.516 1543397.608 1540891.948 1524101.941 1578897.077 1545812.126 1478328.371 1634267.846 1538685.731 1635450.123 1602174.786 1601637.762 1630479.229 1520775.995 1531658.28 1692329.592 1591849.568 50366.55577 Mannose 59 7274.995017 37265826.37 7061116.749 6725285.9 5070726.282 1798957.062 2194094.544 4384566.586 7159931.62 3951235.965 4034707.136 3125486.438 2100772.655 7273074.737 3983996.354 6693192.133 5217968.008 4584426.268 5054780.217 3676861.401 4057562.01 9047191.161 8327771.882 117394728.7 90142262.29 81659891.99 72401450.73 44077848.14 57646365.9 77524765.77 86998741.67 121854019.7 90481295.85 81302880.01 71893271.14 47223746.57 54035741.85 73479297.49 86565948.08 122061040.2 96229731.84 76823879.61 66728959.14 43787951.65 50876549.24 74938014.97 89553654.9 123309140.1 161294798.2 13488.94836 Mannose 95 7438.279708 4876.338109 941.2001561 190191.5852 1021.772539 736.1612512 483.8959912 485.1458102 96.7098216 132860.528 114656.3869 126977.1117 942.2294856 1013.305452 197.015556 59.71474055 161699.4341 141619.8108 168563.2906 132213.0867 804.7456176 1519.107093 203948.1492 11130.55097 3346.300081 8518.841359 1826037.54 1052370.862 2128.8909 8810.365785 508.4159541 7794.709928 9507.552067 3530.856454 1688282.523 1146854.366 313.3611478 11644.99078 2221802.678 260.2500898 5674.889991 1052.725287 7154.532892 980412.1591 5929.081898 409.5177208 1318.5508 516.745947 324.9025915 9239.26553 Mannitol 89 1632.793959 403.1947997 107667.8706 151403.3727 83474.9915 71564.80877 87607.44063 88648.62461 108301.1981 99628.33739 80146.78448 70877.67633 66162.50562 125615.7889 75860.24165 108928.0507 128949.4798 77216.36412 109223.1818 80035.0559 57091.92028 127923.336 141224.2008 762800.8661 728741.7333 738280.8355 741997.4988 606080.4142 759569.0733 742839.7712 788459.8913 744187.7771 777984.5815 755056.9784 704610.5521 665844.2903 684463.8833 804962.9992 781624.8925 809722.8019 874202.4885 751340.2133 763724.8832 694134.2336 719251.2934 791630.195 848938.5497 761090.8916 639692.0446 3238.330292 Sorbitol 71 1332.926959 796.2351416 56472.39782 105383.577 68525.01887 52239.48324 65678.32745 61818.80013 77839.79584 79805.2043 46755.09339 57743.12201 41071.88142 43176.40898 62529.37129 81022.37017 88853.44347 43701.56668 69242.72018 53217.74475 62837.94965 74413.04968 99586.20036 255052.2113 350072.1372 388741.5573 410424.4674 412904.9142 527549.691 419484.4355 422716.6473 435231.2713 373078.0694 377425.4822 370480.0799 451386.3586 435560.9534 465354.1766 408811.3886 301957.3603 416440.6962 538556.0521 416433.4471 440759.0764 548025.3244 410047.6606 428512.5127 260913.7945 331336.9157 712.9824991 O-Phospho-L-serine 97 940.6670867 861.2552139 219730.7772 552974.295 732845.2537 259839.9161 296286.8365 368703.6004 341617.8393 210503.2821 611146.3521 636196.0076 261342.2497 301384.6113 370406.2317 326303.3694 274604.2253 616197.6083 631063.9036 276349.3273 321346.6598 357745.068 341535.9257 2180.773767 2265.157944 1135.044264 1778.030193 362.2442076 536.130191 1109.452069 943.9391309 2257.216048 965.7107696 942.83384 793.9316633 736.3704568 1082.685493 2047.367002 1090.942293 872.104531 1179.358975 928.562144 1582.004656 851.5619734 1185.284796 718.7222929 1268.163523 1812.5803 720.1574979 553.7193068 O-Phospho-L-serine 79 220006.3117 414824.3783 542007.0081 261049.924 243932.0848 309129.8871 318349.954 204155.699 492501.7281 551861.8294 228101.1947 286421.2222 336323.6365 272938.9878 238492.3204 532524.3449 537718.4372 245731.1973 277628.7455 309746.192 281599.7453 61.2671128 429.5547382 219.1095023 215.7230113 142.413478 903.4249246 308.3453157 Citric 111 3037290.48 94953.82448 217264508.1 228498754.3 225495340.5 230477245.9 221139102.4 220785947.4 219040158.8 217822953.2 219729022.3 224135491.6 234674381.6 225065568.4 218593301.4 220733924.7 218623202.8 218563971.7 228239944.8 231854426.3 220226555 212145595.6 191112701.6 1439785.048 727884.567 616561.5316 616504.1867 466476.8897 418667.0615 478654.8201 363207.0684 299798.4654 422337.7413 397565.9475 381499.5104 290211.6971 333176.1619 363137.8809 217887.3759 142162.8422 383137.7821 363921.3514 335558.1191 314388.951 308943.5685 324105.8717 356153.228 195462.3944 53717.5699 Citric 173 29940.83285 18596589.08 20569139.21 20353338.13 22095782.14 21716615.5 20550939.34 20508224.05 19351860.62 19892370.26 20653133.43 21689924.09 21613398.71 20808973.01 20742258.65 19689995.96 19958374.41 21429456.94 22508674.52 21415721.2 19992506.7 19038696.34 146045.1147 79604.9315 32896.14514 41534.89599 25233.87144 20310.72542 26244.65323 11263.02389 1995.515453 48696.98931 28966.50724 22969.43892 22222.27476 59879.25654 23699.50686 65871.18509 9467.368729 19031.73558 10692.48698 15004.53753 17699.2805 15634.4139 13083.29176 29629.87727 3692.526405 14429.19051 3107.08509 Myristic PAR 102447.9045 210409.7581 442419.9479 731850.7384 10232615.25 98452275.64 98799615.37 100978080.8 83257050.67 320499.6885 924167.0672 9081638.998 93909240.4 80353811.28 79836405.11 84017055.82 587934.3674 907187.0489 8895020.982 97668703.31 98860828.46 78289654.84 85743069.14 98363.55203 166052.1873 252443.3719 1840842.13 7094264.231 17657087.99 38813591.58 62271424.17 74771.45562 159578.8898 269180.4677 1835938.328 7015311.635 18234917.38 36265618.1 60284297.86 142524.4819 180936.8757 293710.9541 1893458.457 7672845.124 12541308.17 37050839.07 62209003.05 105848.9631 142322.9481 36345.90782 HEPES 80 2958.234067 74218820.59 4010658.944 3954341.582 3920905.41 6489790.107 3344357.148 3683771.065 3435291.202 3836101.839 3237511.593 3504421.235 3620174.884 3311088.928 3731061.542 3367919.323 3621005.263 3435550.928 3675344.315 3700678.004 3358950.066 3359539.912 3589388.464 1343.643335 58140.08893 57866.20828 54047.5884 51303.92128 54585.21326 42198.2586 53939.22155 966.5926028 56800.24045 66820.78336 72414.23815 57839.37129 46646.30116 54734.5633 54226.39922 832.9539306 58750.60504 73090.88234 66740.77799 52410.24294 53130.13416 60250.93647 67645.38408 537.7502686 44791776.48 2947.454276 HEPES 107 135.3364463 1908190.945 94255.5917 101887.219 81979.55674 92979.87811 142161.3664 90144.5625 89579.10315 95968.14328 80108.64818 74043.8119 113769.7017 96773.70506 65445.42532 88723.25162 75626.80035 52350.4773 75247.76882 139224.0429 64556.09687 141897.9669 87857.89439 1220.487037 1551.668254 2922.153502 1608.654013 3085.453991 1915.407851 1593.272405 1379.241587 1299.776844 3632.876705 1002.426517 1691.758123 2092.518039 537.3796882 1173.573632 798.2663872 943.1168891 1359.725619 4570.97064 1495.867572 2649.011045 1570.066126 1555.902513 2141.489243 1048.503616 1169335.275 576.3743414 Cystine 120 9873.997795 10137161.53 359122.4922 154164.7644 234345.0874 356023.6072 203123.157 111000.4342 112884.8411 79179.47401 88335.75834 66941.24603 141966.5263 103892.4411 56144.95991 68375.93677 45893.15912 35066.26103 35126.52131 93380.60414 69748.73938 68360.90449 71185.69078 17465924.88 18302882.04 18649867.85 18148620.18 17504276.83 19109137.67 19593756.74 18357802.16 18916709.1 18146257.87 17955699.26 18008350.87 18286421.72 18872883.41 18843960.69 18917460.82 20420410.32 20479869.3 19053102.44 18249024.05 19087866.4 20083436.81 18734387.24 20361907.56 20242869.88 5825404.901 6884.842661 Cystine 74 2499.945374 3094910.917 122985.4477 57363.92199 48536.16127 126171.1456 46714.5475 10053.97225 28179.07017 17596.91187 14738.23408 18409.17053 46773.03542 27260.57041 18391.12011 17836.48395 14836.09898 15060.88395 20709.1808 42658.6319 12461.71823 15683.46234 14488.3868 5199907.033 5233721.957 5464715.773 5099480.469 5337996.625 5582333.506 5680007.627 5450945.887 5333499.156 5324333.096 5260698.026 5052793.986 5253801.895 5506592.817 5426640.165 5429332.794 5614010.93 5546255.684 5572788.965 5556552.335 5550013.851 5497524.928 5386873.798 5908623.901 5778875.945 1862479.488 2682.444442 Uridine 111 639.4872318 977.7299409 287717.932 235974.8984 147971.2865 175326.8468 178272.6551 260655.8399 330783.7024 310644.8572 133474.307 145743.399 186607.4012 513858.2855 210075.3495 257890.7365 293796.5499 144613.0961 139629.3739 184599.6408 185169.3031 227238.7286 375444.7909 29764.70352 128416.9063 73788.99549 77942.07945 136161.5092 98369.94675 119132.1548 150509.7492 35462.51622 169064.272 74336.64555 84831.8322 145949.8788 102803.8677 116912.6252 155233.3327 36572.83302 168706.5695 74277.93663 82995.86384 140936.2745 100900.29 108822.2204 155110.9618 33293.43192 1068.99097 383.139507 C75 209 7984.746584 6016.389758 17716.83847 31481.29039 14745.65108 17873.07901 37404.17558 22918.04499 23848.28617 15543.91111 26205.27954 27232.30232 26496.15549 21700.05321 21102.66896 21420.87484 20388.84259 12901.3645 33164.62425 18786.11821 15942.06753 31463.62337 27160.70098 3933.179399 2755.369147 4736.08487 3364.466567 6452.689579 4052.053317 5726.394986 2804.594368 3057.911628 4628.96589 5987.665226 4154.667063 3431.868521 2636.501178 6187.525904 5982.231962 5299.761723 9545.162842 6759.566016 2899.329219 5923.184724 3833.025433 4390.321015 2731.946475 5281.949717 5064.567496 3769.525355 Palmitoleic PAR 102721.1108 69321.64518 1027016.619 929367.051 928558.5367 1440482.636 796180.7302 1799505.15 1757800.633 893999.8666 962161.1094 978453.6873 1356563.969 866483.0136 982391.071 917006.9828 1918908.28 1618519.347 1810454.923 1482757.726 806007.7584 1017074.733 966257.9709 259617.111 216112.2249 181700.0617 190283.8951 199746.6389 194294.2683 198928.1854 218655.426 272294.3327 220999.0313 186702.7487 190294.9965 162917.5091 164501.5998 191016.744 203046.8295 285582.3207 218648.5986 189635.0606 194290.2642 184893.6247 173295.1299 184309.7208 193018.1006 275983.6289 41792.86891 50991.28882 Palmitic PAR 462133.9923 492717.2445 12679750.16 4587803.772 10767048.11 9663921.732 9641728.851 11128177.53 11427263.8 11969409.88 4923338.603 5600242.755 8886397.159 4850199.253 12084955.81 10931813.71 10357707.4 4241497.834 5320921.625 8892726.222 9625870.252 5618050.758 12077815.2 1748027.192 1828583.239 1261035.234 1476171.799 2581106.927 1462172.28 2197727.117 2390533.018 1890971.948 1879122.599 1305157.173 1328717.28 1383585.211 1422684.919 1783483.728 1983514.707 1941384.688 1690201.653 1278368.133 1953426.357 1450967.458 1723037.345 1383696.52 1551429.114 1827406.442 220971.6909 253352.908 Glucose 6-phosphate 97 486.8633798 653.6964211 24723915.3 29831275.91 30799516.37 17978217.89 20912816.12 26264557.74 20943497.65 23465535.32 27821831.47 30854440.23 16857366.84 18814139 24589613.4 22904984.51 23557499.71 29704423.81 31960455.67 15945583.82 18397815.83 23615177.99 24100675.31 61793.51329 66350.67998 50672.62573 37545.93238 46006.62411 46673.00995 44689.19386 50921.66522 53591.68002 47598.72783 50022.79565 44443.67331 48105.59742 42909.77347 56535.10155 61016.52034 65027.90411 44346.89136 47629.49659 40264.36326 51517.2335 49530.93254 54474.11536 65446.9687 53590.91304 285.7066557 3045.412852 Glucose 6-phosphate 139 1681682.131 1943299.086 2101472.559 1225794.468 1389445.993 1846882.529 1484288.573 1572846.132 1939195.923 2030620.283 1155902.565 1303542.004 1635271.632 1596074.684 1600222.675 2085918.076 2201869.797 1014989.151 1246437.155 1619498.846 1640921.905 Stearic PAR 44908.96218 68492.85695 580659.4547 250868.5456 512105.8749 445150.588 452308.4828 510837.4626 523398.0349 582259.5004 514625.9617 447823.9726 411614.2652 524065.2687 570142.4716 570551.1136 331290.6332 447583.0279 434518.503 417312.9805 447791.2519 677641.4724 315933.1566 174026.4073 146214.3322 61653.90414 101601.1853 137895.6008 101312.3803 93967.71811 141892.2911 189817.1945 99819.4865 50692.88356 73378.63428 66332.2774 50238.36976 107195.1046 116883.1771 135375.6899 124965.4009 81898.07029 93453.77338 92139.77836 81417.63089 70232.58333 108065.0829 149393.2675 26109.17925 33682.5548 Xanthosine 151 1033.146358 776.7664789 145309.5815 158667.7911 153331.4483 108817.2398 139682.4824 147323.3115 184038.4118 129428.3913 154821.9911 160558.665 98032.94863 247421.0825 167078.7567 176795.4721 146262.5534 154292.7342 163581.3968 104174.233 137998.1642 171702.7098 209211.8074 11847.70339 106945.6159 139418.3533 142128.2219 64982.20032 72774.90273 94359.67343 86268.5202 13226.32663 113668.7216 148953.1332 147093.3843 83354.07395 77222.2073 85495.95324 85572.81276 14112.15541 121704.0838 158052.3418 160866.1316 75992.56249 63486.90954 93370.43553 88395.81064 13480.34783 597.3545996 395.9566218 Penicillin G 289 3445.388084 5636.061735 116475.8974 151057.5503 96180.38852 81599.76441 77004.38564 102679.2421 116021.93 94050.54681 74937.23864 85762.972 70589.10045 144118.9695 74769.24146 81614.11857 109697.4867 87085.58781 83552.24094 87579.28936 79533.30015 97374.37016 112933.8486 6495729.518 62388.16183 67703.20795 90078.97563 80191.99628 79951.80428 81567.05401 79570.97453 7259011.302 82054.08074 88895.58434 83857.99632 110297.4631 93746.28744 118759.1551 77906.47556 7310809.378 94655.32373 82626.41354 96761.31585 107734.232 91770.98779 99827.32145 109464.1908 7415302.278 5139.316418 4365.201592 Fructose-1,6-bisphosphate 97 2111.126768 1448.001519 3708.564091 4263.217467 3760.307847 3790.4133 2080.218631 2893.91262 3026.533599 4191.596503 5822.009006 3556.531921 2566.676592 2535.656015 3715.37461 6552.777269 1775.146133 3009.370945 4476.888332 1783.022638 2053.042719 2625.057557 1129.965694 3764.599995 2016.737667 1864.068921 2618.623619 1948.694122 1296.847829 3487.350702 1312.936818 1858.040464 1908.171273 907.151962 2094.005157 1653.148308 2146.228646 682.7112026 1289.30185 1823.409297 2009.014343 869.8921774 2995.382557 2648.43699 2546.489467 1782.995018 1863.92166 1442.539527 814.8063036 1545.284603 Fructose-1,6-bisphosphate 177 230.8616508 242.6176802 29.16090274 Trehalose 59 2213.952214 42661.36042 76675.02751 80376.95967 84551.63971 81521.77653 69534.90306 86611.18331 76239.20038 76465.29287 59010.55592 79941.59554 83570.35992 85593.14208 72690.15107 62914.38968 65027.75317 60969.04924 58624.79566 79252.46537 61747.31186 60062.48388 66207.59186 58297.50458 33325.1372 25791.31672 20457.93936 4835.15398 21810.67717 17317.41999 16008.49004 69721.02435 14021.61129 18087.73265 23839.73952 9012.583087 14355.22163 17525.52184 21198.19737 62457.48879 23761.68037 25750.22699 17665.21553 24451.46918 11501.42508 10333.33327 21734.75563 62177.98312 24572.55359 5635.936066 Phenol Red 93 459.7545107 24942148.66 415490.8995 506790.6855 480000.3664 443009.0404 366694.1669 411700.982 400213.5307 230219.3842 367650.7783 386955.1676 371564.4756 442706.7198 298823.3347 315811.0518 271594.7232 341801.7066 482382.4708 530025.915 445684.4364 404091.4346 412009.045 5816761.601 6694369.617 5953553.818 7223069.054 6101237.899 7208713.494 6305088.256 6088257.092 7240227.196 7257516.202 8158097.404 7349477.971 7193093.117 7425439.233 7257633.511 7363026.01 5975166.913 7036139.825 6378995.339 7697127.122 6382069.282 7383336.694 6347349.428 6062820.359 7258219.611 14224355.06 729.3989934 Phenol Red 195 15688565.11 234681.5823 273033.9031 286336.6354 211000.3669 223681.5257 114645.3311 225084.2888 95414.13245 146214.5914 210892.1875 132324.0895 276184.3895 175617.9439 171227.0791 129313.087 254391.847 290982.2629 297141.1795 229750.9442 274794.5034 198823.026 3274219.437 3013065.614 3316191.234 3977736.945 3681930.795 2665804.297 3838287.653 4038471.449 4097426.536 3102323.148 4674619.906 4129302.224 3748563.133 3571577.226 3950798.122 3729802.612 4520554.572 3492444.734 3480736.025 3951575.634 3683296.997 4430736.082 4495135.311 3529828.872 4130345.12 8367356.241 Riboflavin 243 234.5246899 8029.179756 7097.141242 4415.354097 8540.530312 5495.109813 3581.990324 3092.455408 5578.375 6822.843795 3296.884154 6761.507402 5378.556905 4747.60681 5298.451057 3943.902678 3496.411202 4434.978826 6016.215587 8771.350296 3892.456403 9993.62495 9198.110104 1460.504765 2573.145875 2013.140269 3006.12641 2611.867041 3657.255707 5478.054669 2421.690417 817.1791768 1833.660472 1457.720517 3995.530654 3507.915556 4878.74881 3244.616427 3839.011801 1104.333951 3571.800987 2817.669832 5563.031231 1753.277234 6454.242597 2570.980095 3657.119418 422.6252108 6316.612516 589.3508956 Cholic 343 540.636879 843.3135998 649.2493444 779.5179416 562.1997283 1354.571644 673.3561075 811.3383987 382.1888076 794.02036 712.3257565 383.0132004 1796.645944 792.4461387 813.9618322 901.619605 694.8537514 905.8671608 1223.90653 850.3083129 1413.015551 435.0347946 467.0515442 1222.556471 983.8636021 468.8884603 1040.333328 670.0653623 1647.17094 1222.29385 425.0366325 543.0308835 680.8373669 741.8151416 708.1410648 801.6614495 650.5430422 880.580454 667.5241532 1665.561766 1227.314362 398.5967874 541.51815 1737.424592 733.7471929 458.6783558 1413.056555 655.520007 923.2554621 247.2612937 Pemetrexed 297 1273.47559 429.0107611 244.0274592 496.2524834 992.7927801 505.3237017 498.6641918 517.9389002 747.5950704 744.5341331 740.1035845 728.5149808 239.924169 950.1941789 755.958898 1209.99594 1225.744361 555.7749882 251.9772451 528.9040863 488.4610189 1214.202609 985.487059 1693.903539 2050.833922 235.0277857 1501.589621 754.3997846 1063.260107 890.1108897 1096.837532 1528.824335 433.4966058 1389.595116 624.9635216 1495.585943 652.0669284 916.2810889 907.7175663 850.8749518 486.9805782 207.6053474 862.7234283 454.318104 646.5847954 420.1508972 418.6668791 644.6788792 1250.206842 Pemetrexed 321 460.7139542 238.6854379 989.2146458 249.4875784 243.5414789 271.2909801 244.5822355 242.5593632 228.8965062 224.6063599 231.0591583 223.5986208 220.435165 219.5056536 212.6885404 214.2808159 211.0728283 Folic 311 663.5026726 2075262.757 34225.24968 42002.57245 34782.41254 30294.65462 31526.16571 35691.31429 30791.01115 18946.60866 22468.50483 22040.36439 26376.44978 47479.55145 23439.97308 32817.20833 20975.47812 27310.25773 31139.16568 45138.14542 32359.09045 41970.4604 37570.14379 246212.4768 383527.1674 400937.5636 391823.9711 402187.1867 392786.7802 398664.4883 372895.8521 292978.0088 420137.5175 442746.3061 425508.0348 437291.8645 402976.6367 384904.4367 422070.0935 329085.5957 429993.7532 410799.3286 439299.1795 427700.7092 415321.1042 405261.96 417355.1806 308883.2186 1087589.119 691.2551849 GSSG 306 22647.08979 2560.234241 3548399.997 1978312.135 2455388.258 4275648.394 3053494.937 3300281.983 3084642.058 1838953.79 1099992.738 1305302.452 3422112.298 3719405.912 2522743.538 2788376.393 1522353.32 1565867.034 2362887.305 3967292.096 3307517.255 3557282.656 3785931.849 11768.61227 8219.463996 6074.101235 5909.868219 6598.053922 4172.351673 3112.219116 2158.866043 3226.015472 5213.569764 1951.634138 2747.190738 3321.985701 3320.085353 2672.800101 2406.443485 1322.099211 1648.032986 1495.454712 2431.807657 2074.548796 2020.998421 1882.607285 2881.145066 920.019701 981.0863138 504.2123308 GSSG 179 1026.505951 64.99228369 325148.0486 177020.1828 213529.3871 375733.7246 260496.4678 263845.1675 283600.0533 149511.8773 136697.7349 108363.1151 307374.4171 341130.6166 229389.7032 260349.1071 151799.9042 142943.2716 212682.3799 362749.0771 304673.4304 348607.7888 352317.5876 2311.826497 694.786187 890.8051495 727.2490501 662.2273698 706.2646524 190.747358 294.6283445 259.4246407 144.0830441 322.3043575 418.7021651 63.38340425 64.34495541 52.48524022 26.36070163 NAD+ 540 878.1135555 1346.32447 41698936.37 38435414.48 37910718.55 36807375.59 33783408.19 32377841.39 30299224.56 32179413.08 31946394.81 32513503.78 29731027.15 28783394.09 30181068.89 29021462.99 31141727.68 31451995.12 31215891.91 28469456.94 29562450.49 28404850.49 31780437.8 15800.85164 10131.06049 5628.770183 3667.724782 2488.799256 2158.853299 4756.842174 2667.560074 958.8197181 3157.209018 2874.10135 2895.874794 2929.483661 1158.419789 1430.224068 509.9791904 504.5269774 1556.341172 1781.989036 1601.316647 749.6648437 1844.927376 1650.831516 581.25761 1127.252587 944.1537189 287.8630085 NAD+ 273 8147622.439 7780942.256 7334879.071 7142925.381 6477923.775 6298285.668 5973784.174 6459946.142 6274133.61 6448823.12 6038182.936 5446692.604 5835399.593 5579841.568 6394551.168 6063600.401 6437117.888 5749201.571 5655776.57 5366696.358 5881687.859 2067.447841 974.5113056 592.4750251 97.19426811 NADH 408 605.4624581 400.7560775 3957112.611 4023730.724 3442137.952 3926114.97 3778528.638 3772983.634 3636065.137 3018177.13 3114575.233 3147869.26 3783313.088 3767905.325 3425138.481 3256332.13 2890637.376 2977199.722 3988891.433 3826477.611 3496162.369 3126131.203 3104894.659 489.0593222 709.4807316 761.5074485 607.7391711 759.9433988 273.7316091 312.0735973 105.7824038 104.0338526 282.090264 282.2751094 450.005519 305.2356333 284.7765753 501.2110123 199.1767388 206.0787632 276.9762142 202.8125082 401.1104153 374.1367918 299.6909602 885.7072409 416.1718736 303.9937311 87.00767749 NADH 335 1197576.95 1172086.462 1075606.875 1193535.462 1135689.027 1147686.89 1070027.115 880740.4826 961204.0277 958246.2171 1204119.446 1104136.093 1001405.952 975122.0739 842231.7001 903056.4779 1118497.846 1106148.913 1081710.405 901369.8699 945597.9629 NADPH 408 196.4839648 261.7199631 35638.47597 119722.6704 35761.24001 35588.8721 30772.69417 35896.09497 30284.11361 30367.48855 48400.32121 35207.93736 35641.4985 28600.51703 30213.9441 32288.04003 38248.76916 30643.47594 31665.84329 31394.54219 27943.02399 42838.38724 31902.00821 128.874177 42.02146401 108.3061229 82.04493235 292.9912117 224.603076 103.7361087 172.1468867 109.6452459 160.4860541 250.2693204 42.10797407 82.75886806 74.68693588 239.7563995 37.86447805 41.37168187 108.735504 274.3435535 160.3120632 69.90059056 146.7980094 36.26554881 203.1092744 38.72355689 106.9623861 NADPH 328 5830.368267 23278.44129 6649.417066 4985.080875 5783.889877 4519.366797 2554.452138 7035.780611 8773.329925 9027.778433 5242.748473 3131.493616 4471.180348 4293.03643 9042.017455 4292.942011 2772.010608 2168.753044 3171.724005 3270.525274 3840.480041 Coenzyme A 79 3470.387347 683.5245061 2797147.463 2369851.838 2554434.486 2252372.031 2006053.267 2376827.763 2077959.13 2723380.492 2372035.036 2448141.434 2448510.867 2373994.481 2353373.676 2105602.833 2628185.853 2484308.394 2851930.424 2411001.644 2354316.151 2414335.905 2326346.446 8732.252815 1770.581752 1491.221682 1855.831226 2151.796111 2390.224405 1409.929991 737.2105879 1041.87482 819.2775886 2341.423709 746.6774589 1284.803378 606.3419547 1316.007132 1018.728664 1964.188542 834.1761576 1514.665457 1456.763885 1620.962391 606.4764126 855.2309374 1620.004997 1732.574157 728.4081813 456.1597586 Coenzyme A 408 419.6889692 1119089.962 915292.0401 991859.0716 866417.5924 817721.9001 942606.9102 822327.5501 1044938.792 949149.3011 936104.6726 913172.9214 911236.0338 905412.8778 837534.0228 994577.6762 923054.5397 1043015.787 899071.1373 860816.0752 912343.8514 909420.7263 2796.912141 444.2926699 429.2616704 713.9364183 112.306525 105.6228166 108.1034174 101.8348903 101.3556474 105.7803168 98.11794446 94.81364829 201.6153482 308.1027553 217.6886039 FAD 79 999.361112 732.9584016 4802303.817 4781351.582 5099707.785 4905410.567 4577274.045 4686298.519 4208705.819 4292806.905 4373953.939 4589579.846 4452848.389 4316950.137 4485137.595 4242483.023 3533483.253 4660257.192 4869737.001 4591958.667 4178269.818 4207818.831 3120866.08 3395.235241 1463.194271 2999.991233 1415.627694 2456.524401 1837.370678 3148.784555 2275.884806 2693.313406 2439.478817 5008.211453 3785.309438 4060.863735 2775.814529 2844.380023 3332.275724 2676.899476 3149.359998 2174.864307 2964.095059 2732.573767 1941.204018 2569.966478 4650.78012 3094.833152 806.3933927 957.7120421 FAD 408 343831.2659 336940.4725 359256.0602 361139.3466 336301.4151 337495.6361 314614.749 319251.2436 315213.7649 339066.2212 321373.3801 326249.1809 321703.5789 300410.4166 240035.9621 327312.7367 340294.5447 329887.535 286893.5971 290679.0507 233555.6335 370.2645438 276.387099 60.81090516 224.0929907 54.91970608 39.71338437 109.1923092 183.5759311 104.4576445 159.5821614 248.1065194 272.6217422 309.184562 268.0511678 39.12473654 108.4682032 218.0620811 53.7576479 108.0508576 156.7413523 327.8252594 166.764582 107.0696869 50.7588082 Formyl-CoA 79 1633.587644 465.2241467 37806.33769 46004.19211 34094.34749 39796.7676 32371.121 29715.49026 18384.73153 36179.55704 28440.2462 34791.39232 36063.8379 25695.65925 21595.25031 27257.58496 32804.88507 25739.93992 28661.93603 37925.83588 27448.40683 17658.78909 21171.12875 929.7995938 1766.486944 922.3172881 1354.904957 1096.272678 546.8648974 510.1783834 1415.06248 1266.513244 1270.829672 527.2527423 1189.884574 812.2370809 694.257619 611.8911545 278.0552325 814.2407095 485.1969155 748.6473873 608.4694338 404.5371629 725.4384268 420.2981535 1559.613701 312.2498097 282.4823268 105.6651321 Formyl-CoA 408 197.540558 103.8890741 4266.523896 4326.642495 6416.168765 6557.308523 4140.406583 2596.730446 3098.344185 4435.691782 5099.316745 1130.492544 4108.264561 3274.653826 3148.203307 4102.223956 4166.839153 5167.275046 2711.967668 3097.134277 1667.100183 2821.176197 1186.031622 103.5351253 76.96815391 489.2942157 98.68127755 107.8604946 220.9849781 102.2667063 189.4083391 95.89911529 104.2367464 500.6174718 105.0504729 302.3300241 104.4235853 97.34770847 102.9543512 315.8022645 190.174473 105.8606185 202.9675701 200.7404029 108.0966473 96.00158747 100.8300054 104.4727168 Acetyl-CoA 79 607.8008152 808.6290423 2873624.438 3158021.981 2958649.685 3026542.463 2440175.6 2759963.484 2826715.734 3092823.011 2778118.033 2974252.443 2597967.316 2514078.205 2959482.341 2878505.692 3317513.385 2932378.62 3077920.132 2584324.548 2338678.51 2674631.302 2417788.32 2890.426276 1235.403572 2351.426492 609.7222868 657.6981791 836.2198228 1191.133385 599.5265349 515.8216922 1139.262615 454.6092179 341.6242037 1109.348478 816.2779912 338.1438767 508.0718871 507.9546767 436.4315524 760.7477838 1100.609828 430.0795003 751.3631464 532.7344359 190.8465081 595.9620017 334.4234318 493.4698905 Acetyl-CoA 408 80.88705343 88.32015732 1278983.721 1311633.655 1237984.967 1102704.572 1013214.586 1252364.602 1207468.942 1272439.534 1240071.42 1225529.838 1094414.207 1017323.181 1201416.584 1257413.219 1345947.036 1267904.94 1236287.092 1180579.201 987441.9579 1194364.274 1034848.786 670.6959708 177.3649366 528.0490829 88.26894044 99.36186048 87.66331399 167.112041 84.48987488 Acetyl-CoA 461 241.6241468 962123.5363 1065445.244 997428.5338 988107.5886 853369.8005 865128.1549 1012572.316 1046960.188 974651.2718 920586.8744 814529.5109 784562.713 937843.9734 973535.0565 1098991.88 1015549.492 993554.3668 822709.0516 771508.1895 911898.737 780745.8522 516.0948615 176.3847426 267.7828518 84.48903868 88.26894044 172.3862514 84.09509704 248.4580619 Propionyl-CoA 408 214.8343578 680.4573212 178130.2702 116883.2468 117526.9736 166803.0924 126841.5062 133989.4117 127030.7347 184388.2361 128947.0514 116541.9961 160899.2077 126192.1625 127867.3507 114455.492 164834.9391 121390.3214 127849.3006 178383.5002 111410.978 122052.9058 104152.9201 736.4255712 525.7355951 289.3214635 216.2341432 296.6410329 202.9843953 304.549784 846.9695218 226.5361186 367.3034646 591.4602406 341.853552 829.851277 224.4022906 355.5052228 556.7030885 538.3595194 207.8603959 270.8910898 513.0543938 204.2145557 450.3657584 488.0677039 236.3893463 42.83960305 287.9197579 130.3664924 Butyryl-CoA 79 1758.377591 417.8706701 332378.3376 514085.7614 531155.376 379360.5969 365246.6864 336378.5696 282303.2537 308371.4643 440634.7397 477596.8559 405309.9569 341481.7292 343810.3121 302575.5188 265412.7671 436752.9998 477072.0414 383539.4419 330283.7875 303421.9264 210317.1053 743.0899835 1543.590216 1115.482348 1802.582758 943.5343602 674.688482 821.1109275 1212.95905 1132.004822 1904.264887 1000.893833 554.6262691 892.7991619 588.865246 703.8678468 893.666114 798.6418628 497.2830601 1419.801823 1465.996137 825.3151781 778.5381416 731.7703245 693.0638214 606.3607808 266.8778868 335.9274669 Butyryl-CoA 408 50.75108924 146685.297 208036.3182 239896.6146 180955.3417 149811.165 156791.3344 126076.0788 133937.8462 210298.6659 205369.2513 161313.1629 159610.3198 154144.4876 115546.8336 114454.3388 190494.2315 214980.2176 173328.2813 163242.7962 141747.3263 101709.9135 267.5492753 400.4179115 238.3145275 378.7245848 267.4643647 56.04367567 108.9080299 150.4850638 221.4575657 64.41237359 594.0226618 147.5289926 270.4997903 119.4482115 182.5519288 159.5996992 169.6675054 67.24174148 212.9612825 198.690059 251.4629129 206.6198176 109.0042411 165.8107852 149.5213029 Methylcrotonyl-CoA 79 1718.287 651.056 704968.8085 709438.5085 710289.204 686916.146 634668.1925 661443.1975 617862.502 694919.238 566125.8725 623992.6622 612614.9235 618787.919 696962.3435 612249.3405 745367.4335 626822.202 648588.965 605584.3805 579698.7625 604697.109 694169.608 491.7715 1292.2 658.261 847.912 834.55 670.862 496.944 1122.514 909.223 912.9735 1525.312 725.166 661.356 696.601 1027.36 560.6135 1357.3955 1514.014 620.3305 1019.618 945.002 928.142 1391.1015 752.5125 465.121 292.776 Methylcrotonyl-CoA 408 86857.25454 79171.7919 95027.96769 83085.63952 79889.27356 93709.91123 80413.04633 94515.2818 76132.56012 84070.11338 71188.06492 78791.92932 75278.92586 77381.94927 96797.41586 77359.07824 75827.05258 82594.34712 69437.80044 79113.38573 81194.46398 106.9576176 112.1005516 101.7111599 204.8191351 183.7423208 103.3073779 574.3167206 Malonyl-CoA 408 83.45739777 310.7763064 72739.62852 72532.52689 75486.56311 74013.5635 80586.18427 69429.66727 65008.1556 79638.82109 71728.50945 69220.02402 65571.09877 70883.97797 67293.26195 73879.30628 76061.65401 71986.48385 68251.71407 68853.50194 62750.17749 69265.44767 59886.41713 92.84598773 38.40833403 171.4689112 84.52518176 38.88448251 36.89401646 37.0452401 34.13959862 110.9780536 39.49589281 108.7142932 83.69393243 69.61914378 36.5387518 77.84790479 115.1171037 38.02062601 34.21839668 103.3709851 40.47402048 67.50183892 74.29976834 116.563338 Malonyl-CoA 426 40858.63117 48732.70727 38125.19597 42879.1751 38699.31591 38715.04388 36018.22659 45279.76396 36971.89395 34977.68851 33622.44466 36359.38903 38916.49566 35431.20498 40319.86174 38154.50384 36668.5567 32658.91376 31141.05327 36899.0243 32648.37568 Succinyl-CoA 408 203.8787565 315.5767106 100148.9166 74142.31856 69990.41536 63745.34823 67841.37111 71518.24154 66839.01503 85649.59281 66216.0205 62018.02781 57599.64143 54075.68359 70171.66063 65214.40551 72230.64538 63610.52758 57454.25274 46441.97538 48010.74771 54190.51844 61524.49511 134.5899649 128.0740774 60.75700392 362.2126189 201.2189837 72.4952513 70.21603163 58.53864158 58.35699555 132.4175544 114.9699097 298.3911488 217.2433005 59.58581166 66.3093565 58.22404248 67.16444227 177.2084411 128.3472559 180.2525846 Octanoyl-CoA 79 HMG-CoA 408 163.7000197 149.8552818 193787.1384 222659.9733 216817.0004 195022.254 167610.4681 176218.4644 179509.3183 192531.6303 178577.4343 186411.6267 175656.7226 142927.3185 169766.6158 167211.8796 200375.7593 189537.004 192472.1536 181328.6294 148616.1494 155347.4848 183182.2796 82.10576559 499.4110679 82.11103348 163.9674307 83.34307211 89.15160512 81.06408957 75.28904567 153.4592758 84.77499782 185.7793831 74.05696944 79.56543813 80.76224586 76.00793253 311.1994985 159.8580419 HMG-CoA 426 80.71091938 74.55138879 98080.41587 96879.56987 101719.7988 100152.1314 79944.55698 84322.33498 78902.77558 83688.53273 86592.357 94442.28792 78239.20154 73593.94216 79775.72243 70860.68243 81598.3736 81987.39199 96746.18842 84704.9472 56183.78542 49651.01291 83344.81897 Lauroyl-CoA 408 205.8353525 307.0492222 12146.32214 15439.0044 24106.94913 18335.25657 12618.50116 12066.2338 9092.47393 11821.34324 15598.49457 18543.03716 12934.40364 12169.78557 8560.629341 8204.657562 11343.25737 16056.6742 12412.76532 11180.87615 13837.4563 9495.340641 9388.512988 354.2526163 442.5849956 519.6891454 821.4979756 275.3827354 882.0268532 513.8946718 704.5327323 423.7931307 264.7053403 1080.526224 476.0832414 576.6952457 855.045345 593.0084712 399.7074711 627.0049556 309.3236981 460.1809287 987.2997363 211.5261897 606.1200599 220.1156141 460.7710744 486.3103909 204.0652234 302.4611413 aCD 161 470.6332435 282.0495826 193.3296575 182.5743919 578.3323482 196.7864188 350.2783101 620.4706191 190.3407168 183.1716402 176.1154885 1208.123982 179.3433653 349.4553169 177.8804676 189.8357472 305.5574015 160.410967 146.8895241 143.0408673 145.1525275 294.1874602 140.6884062 299.1414762 320.8486444 151.9110676 141.0430706 290.5509657 aCD 101 703.7516938 Myristoyl-CoA 408 305.7400039 57547.84465 56780.49034 63312.90959 59531.249 51974.48325 43820.20417 31795.17309 28354.09458 32882.27471 59784.15189 41912.14204 39805.00631 36568.60882 33359.00282 34600.17485 49202.99975 44707.2021 43684.79978 33331.90987 26241.35755 30314.70098 766.7556832 540.6367225 356.7648172 324.8267768 380.9131703 529.0191387 805.3223337 1017.676748 291.865806 452.4085512 579.816045 533.0272124 430.7179548 879.5516003 321.9456345 757.9918927 596.5089737 226.6874927 345.8810569 159.1786961 300.753754 923.8922305 371.1735872 203.7622859 211.140934 101.029005 323.4756658 Palmitoleyl-CoA (16:1) 79 100.6701579 685.7070219 96714.81403 138773.8439 151148.4316 62243.00982 88650.68005 94156.06479 77495.78417 60620.08461 91455.02134 107434.449 65525.12063 90431.36808 91247.72739 66953.98749 59177.07964 94026.12964 109093.7968 66818.72628 78640.8289 72474.20282 76036.22104 606.5241235 378.2114187 794.9164512 596.2298249 795.9866651 699.9379545 410.4849479 510.042786 529.494327 358.6773595 506.3243419 670.9442948 550.048825 619.2008709 540.9252175 586.7267321 465.224716 308.1256799 497.9319328 194.5980864 631.7236704 263.9566433 411.91856 156.0703837 204.4669373 305.787135 200.0058875 Palmitoyl-CoA (16:0) 79 108.6840488 408.9926345 239641.5332 294641.0285 334785.446 317438.9259 308565.059 221594.5931 164660.1865 132940.6295 262046.3622 272996.6826 255191.4244 261116.1673 240978.4455 183272.3106 181330.3104 300816.6907 279136.899 290187.8661 256103.6158 193350.3525 157633.4489 445.1063885 581.0795733 291.424565 498.5996 1033.573681 666.0250408 514.1317082 751.45737 409.776608 886.2350586 808.9962452 521.8246615 545.7084449 491.4659423 661.9523409 1110.796734 157.4232939 525.9730719 108.5481826 653.6386628 800.9696015 560.7336283 307.5243675 296.797683 108.7038443 202.2868568 109.0645746 Oleoyl-CoA (18:1) 79 99.95143511 401.4793084 427178.9765 388799.3565 378926.0876 276703.7921 281255.3928 266994.2264 294879.4094 229286.6056 250287.8537 327548.7003 233579.0334 264481.8428 339143.75 287773.8706 201552.0614 255487.1782 366925.1283 232076.1183 240812.8035 193075.8289 214883.9574 457.1356698 362.707711 711.4891427 777.9564487 548.577235 431.7001834 207.3394529 305.6351209 205.9909544 690.4760102 255.6502535 691.3157011 552.7023243 951.4270221 798.8980934 104.2431186 393.0672696 370.8171041 206.7868872 422.055024 1070.270976 309.7487837 702.6504354 427.262025 112.5822038 107.460913 Methylmalonic 73 11139.25812 4526.567119 72516.53487 101690.9811 58444.51272 235341.879 100640.9334 298775.3272 242498.1129 86313.5067 109372.1827 227283.0841 106489.5749 105807.7257 175255.7459 143680.0021 72662.01883 67644.55172 111938.0409 164068.3108 172583.7708 79812.29183 235679.7642 52223.31868 19220.3567 27643.83107 7421.719001 29711.00791 45644.67807 10653.38385 14617.5328 20496.33277 4309.416702 9164.35307 31662.64519 10089.8926 8627.429994 10171.65547 536.5185072 33892.22689 19187.67763 11395.45251 18990.85046 17568.0089 10168.2579 26967.15256 22376.57294 10316.92222 6666.258414 2097.850869 Beta-Alanine PAR 1890.878657 3800238.746 38911106.78 115626691 34538560.26 22479192.29 23094299.34 31491728.19 27567298.14 38055066.59 33460315.31 33747564.34 20561397.25 25783647.36 32134077.08 28392504.34 40488033.65 34693713.05 37405964.63 23245166.26 25323982.73 29725806.81 37222703.64 10544094.13 6986840.367 6701825.72 6648015.094 7166623.364 7141540.944 7243885.732 7169356.986 11770131.76 6811443.85 7385897.498 6933567.112 7601860.951 7363785.774 7476202.672 7677608.693 11705096.13 7519240.599 7361592.403 7437783.676 7760174.662 7828790.672 8098051.064 7485488.239 11783095.2 2741866.649 4970.883384 metabolite_name compound group name expected retention time retention time transition pubchem id kegg id regno Formic PAR Formic 3.72 3.84 45.0 / 45.0 284 C00058 37099 Acetic PAR Acetic 3.53 3.42 59.0 / 59.0 176 C00033 24 Propionic PAR Propionic 3 2.99 73.0 / 73.0 1032 C00163 25 Pyruvic 32 Pyruvic 2.96 2.69 87.0 / 32.0 1060 C00022 1584 Alanine NEG PAR Alanine 6.4 6.37 88.0 / 88.0 5950 C00041 37109 Butyric PAR Butyric 2.6 2.67 88.1 / 88.1 264 C00246 26 Lactic 87 Lactic 3.29 3.2 89.0 / 87.0 612 C01432 122706 Lactic 71 Lactic 3.29 3.2 89.0 / 71.0 612 C01432 122706 Malonic 59 Malonic 7.12 6.99 103.0 / 59.0 867 C00383 1964 3-Hydroxybutyric 17 3-Hydroxybutyric 2.96 2.95 103.0 / 17.0 441 C01089 1282 2-Hydroxybutyric 17 2-Hydroxybutyric 2.45 2.44 103.0 / 17.0 11266 C05984 1281 2-Hydroxybutyric 57 2-Hydroxybutyric 2.45 2.5 103.0 / 57.0 3-Hydroxybutyric 59 3-Hydroxybutyric 2.96 2.94 103.0 / 59.0 441 C01089 1282 Fumaric 71 Fumaric 7.63 7.47 115.0 / 71.0 444972 C00122 37095 Maleic 71 Maleic 3.32 3.29 115.0 / 71.0 444266 C01384 37118 Maleic 27 Maleic 3.32 115.0 / 27.0 444266 C01384 37118 Succinic 73 Succinic 6.83 6.89 117.0 / 73.0 1110 C00042 1966 Succinic 99 Succinic 6.83 6.89 117.0 / 99.0 1110 C00042 1966 Methylmalonic 55 Methylmalonic 6.28 6.24 117.0 / 55.0 487 C02170 2030 Cysteine PAR Cysteine 6.22 6.19 120.0 / 120.0 5862 C00097 37316 Taurine 80 Taurine 6.5 6.47 124.0 / 80.0 1123 C00245 37162 Pyroglutamic 82 Pyroglutamic 3.7 3.7 128.0 / 82.0 7405 C01879 37171 Citraconic 85 Citraconic 3.15 3.29 129.0 / 85.0 643798 C02226 2018 Oxaloacetic 87 Oxaloacetic 8 7.98 131.0 / 87.0 970 C00036 2032 Asparagine 113 Asparagine 6.68 6.72 131.0 / 113.0 6267 C00152 37114 Aspartic 88 Aspartic 6.75 6.63 132.0 / 88.0 5960 C0004 37126 Aspartic 115 Aspartic 6.75 6.63 132.0 / 115.0 5960 C0004 37126 Malic 115 Malic 7.63 7.46 133.0 / 115.0 222656 C00149 37105 Malic 71 Malic 7.63 7.46 133.0 / 71.0 222656 C00149 37105 Ketoglutaric 101 alpha-Ketoglutaric 7.3 7.15 145.0 / 101.0 51 C00026 37135 Ketoglutaric 57 alpha-Ketoglutaric 7.3 7.14 145.0 / 57.1 51 C00026 37135 Glutamic acid 102 Glutamic 6.5 6.39 146.0 / 102.1 33032 C00025 37101 Glutamic acid 128 Glutamic 6.5 6.39 146.0 / 128.0 33032 C00025 37101 Xanthine 108 Xanthine 4.36 4.41 151.0 / 108.0 1188 C00385 37186 Phenylalanine 147 Phenylalanine 3.9 3.82 164.1 / 147.0 6140 C00079 37108 Phenylalanine 72 Phenylalanine 3.9 3.82 164.1 / 103.0 6140 C00079 37108 Uric 124 Uric 5.3 5.32 167.0 / 124.0 1175 C00366 37183 Uric 96 Uric 5.3 5.43 167.0 / 96.0 1175 C00366 37183 Glycerol 2-phosphate 79 Glycerol 2-phosphate 6.51 6.76 171.0 / 79.0 2526 C02979 38172 Glycerol 2-phosphate 127 Glycerol 2-phosphate 6.51 6.49 171.0 / 127.0 2526 C02979 38172 Arginine 131 Arginine 12.7 12.91 173.1 / 131.1 6322 C00062 37289 Arginine 156 Arginine 12.7 12.9 173.1 / 156.1 6322 C00062 37289 Citrulline 131 Citrulline 7.05 7.06 174.1 / 131.1 9750 C00327 37494 Ascorbic 157 Ascorbic 7 7.03 175.0 / 157.0 54670067 C00072 42577 Ascorbic 79 Ascorbic 7 7.41 175.0 / 79.0 54670067 C00072 42577 Glucose 59 Glucose 6.4 6.25 179.1 / 59.0 5793 C00031 37084 Glucose 71 Glucose 6.4 6.25 179.1 / 71.0 5793 C00031 37084 myo-Inositol 161 myo-Inositol 7.67 7.61 179.1 / 161.1 892 C00137 49811 Mannose 59 Mannose 5.92 6.23 179.1 / 59.0 18950 C00159 37115 Mannose 95 Mannose 5.92 5.79 179.1 / 95.0 18950 C00159 37115 Mannitol 89 Mannitol 5.91 5.83 181.1 / 89.0 6251 C00392 37414 Sorbitol 71 Sorbitol 5.75 5.81 181.1 / 71.0 5780 C00794 37159 O-Phospho-L-serine 97 O-Phospho-L-serine 7.76 7.77 184.0 / 97.0 68841 C01005 37174 O-Phospho-L-serine 79 O-Phospho-L-serine 7.76 7.76 184.0 / 79.0 68841 C01005 37174 Citric 111 Citric 8.8 8.73 191.0 / 111.0 311 C00158 37071 Citric 173 Citric 8.8 8.79 191.0 / 173.0 311 C00158 37071 Myristic PAR Myristic 1.37 1.41 227.2 / 227.2 11005 C06424 36 HEPES 80 HEPES 1 4 3.85 237.1 / 80.0 23831 166279 HEPES 107 HEPES 2 4 3.88 237.1 / 107.0 23831 166279 Cystine 120 Cystine 7.3 7.24 239.0 / 120.0 67678 C00491 37127 Cystine 74 Cystine 7.3 7.23 239.0 / 74.0 67678 C00491 37127 Uridine 111 Uridine 3.73 3.72 243.1 / 111.0 6029 C00299 37190 C75 209 C75 (contaminated signal) 1.4 1.46 253.1 / 209.0 4248455 Palmitoleic PAR Palmitoleic 1.37 1.38 253.2 / 253.2 445638 C08362 490 Palmitic PAR Palmitic 1.37 1.38 255.2 / 255.2 985 C00249 23 Glucose 6-phosphate 97 Glucose 6-phosphate 7.94 7.94 259.0 / 97.0 5958 C00092 37776 Glucose 6-phosphate 139 Glucose 6-phosphate 7.94 7.94 259.0 / 139.0 5958 C00092 37776 Stearic PAR Stearic 1.37 1.39 269.2 / 269.2 5281 C01530 39 Xanthosine 151 Xanthosine 5.3 5.13 283.1 / 151.0 64959 C01762 181421 Penicillin G 289 Penicillin G 2.61 2.56 333.1 / 289.0 5904 C05551 43291 Fructose-1,6-bisphosphate 97 Fructose-1,6-bisphosphate 6.95 7.18 339.0 / 97.0 10267 C05378 49892 Fructose-1,6-bisphosphate 177 Fructose-1,6-bisphosphate 6.95 7.37 339.0 / 177.0 10267 C05378 49892 Trehalose 59 Trehalose 7.15 7.14 341.1 / 59.0 7427 C01083 37528 Phenol Red 93 Phenol Red 1.78 1.74 353.0 / 93.0 4766 C12600 154042 Phenol Red 195 Phenol Red 1.78 1.74 353.0 / 195.0 4766 C12600 154042 Riboflavin 243 Riboflavin 3 3 375.1 / 243.0 493570 C00255 37156 Cholic 343 Cholic 1.75 1.59 407.3 / 343.0 221493 C00695 36243 Pemetrexed 297 Pemetrexed 5.7 5.74 426.1 / 297.0 135410875 D07472 62865 Pemetrexed 321 Pemetrexed 5.7 5.7 426.1 / 321.0 135410875 D07472 62865 Folic 311 Folic 7.88 7.78 440.1 / 311.0 135398658 C00504 37083 GSSG 306 L-Glutathione oxidized 8.2 8.17 611.1 / 306.0 65359 C00127 49863 GSSG 179 L-Glutathione oxidized 8.2 8.17 611.1 / 179.0 65359 C00127 49863 NAD+ 540 NAD+ 6.2 6.11 662.1 / 540.0 5892 C00006 71883 NAD+ 273 NAD+ 6.2 6.12 662.1 / 272.9 5892 C00006 71883 NADH 408 NADH 6.12 5.97 664.1 / 408.0 439153 C00004 42581 NADH 335 NADH 6.12 5.97 664.1 / 335.0 439153 C00004 42581 NADPH 408 NADPH 8.1 7.98 744.1 / 408.0 5884 C00005 50514 NADPH 328 NADPH 8.1 8.33 744.1 / 328.0 5884 C00005 50514 Coenzyme A 79 Coenzyme A 6.46 6.31 766.1 / 79.0 87642 C00010 50040 Coenzyme A 408 Coenzyme A 6.46 6.32 766.1 / 408.0 87642 C00010 50040 FAD 79 FAD 4.8 4.9 784.1 / 79.0 643975 C00016 67574 FAD 408 FAD 4.8 4.92 784.1 / 408.0 643975 C00016 67574 Formyl-CoA 79 Formyl-CoA 6.22 6.24 794.1 / 79.0 3082032 C00798 50136 Formyl-CoA 408 Formyl-CoA 6.22 6.24 794.1 / 408.0 3082032 C00798 50136 Acetyl-CoA 79 Acetyl-CoA 5.75 5.58 808.1 / 79.0 444493 C00024 50043 Acetyl-CoA 408 Acetyl-CoA 5.75 5.56 808.1 / 408.0 444493 C00024 50043 Acetyl-CoA 461 Acetyl-CoA 5.75 5.55 808.1 / 461.0 444493 C00024 50043 Propionyl-CoA 408 Propionyl-CoA 5.25 5.08 822.1 / 408.0 92753 C00100 50150 Butyryl-CoA 79 Butyryl-CoA 4.95 4.69 836.1 / 79.0 122283 C00136 50132 Butyryl-CoA 408 Butyryl-CoA 4.95 4.7 836.1 / 408.0 122283 C00136 50132 Methylcrotonyl-CoA 79 Methylcrotonyl-CoA 6.24 6.14 848.1 / 79.0 6443760 C03345 37996 Methylcrotonyl-CoA 408 Methylcrotonyl-CoA 6.24 6.14 848.1 / 408.0 6443760 C03345 37996 Malonyl-CoA 408 Malonyl-CoA 8.1 7.9 852.1 / 408.0 644066 C00083 50143 Malonyl-CoA 426 Malonyl-CoA 8.1 7.9 852.1 / 426.0 644066 C00083 50143 Succinyl-CoA 408 Succinyl-CoA 7.63 7.55 866.1 / 408.0 92133 C00091 50056 Octanoyl-CoA 79 Octanoyl-CoA 6.91 892.2 / 79.0 445344 C01944 37587 HMG-CoA 408 HMG-CoA 7.38 7.18 910.2 / 408.0 445127 C00356 50087 HMG-CoA 426 HMG-CoA 7.38 7.18 910.2 / 426.0 445127 C00356 50087 Lauroyl-CoA 408 Lauroyl-CoA 3 2.8 948.3 / 408.0 165436 C01832 4404 aCD 161 aCD 7.45 7.57 971.3 / 161.0 444913 D08846 52254 aCD 101 aCD 7.45 7.49 971.3 / 101.0 444913 D08846 52254 Myristoyl-CoA 408 Myristoyl-CoA 3 2.79 976.3 / 408.0 11966124 C02593 37846 Palmitoleyl-CoA (16:1) 79 Palmitoleyl-CoA (16:1) 3 2.79 1002.3 / 79.0 25244394 C21072 58565 Palmitoyl-CoA (16:0) 79 Palmitoyl-CoA (16:0) 3 2.78 1004.3 / 79.0 644109 C00154 50139 Oleoyl-CoA (18:1) 79 Oleoyl-CoA (18:1) 3 2.78 1030.4 / 79.0 5497111 C00510 50146 Methylmalonic 73 Methylmalonic 6.28 6.23 117.0 / 73.0 487 C02170 2030 Beta-Alanine PAR Beta-Alanine 6.65 6.63 88.0 / 88.0 239 C00099 37049