metabolite_name 01 Blank 02 DMEM/F12 no adds 03 MDA-MB-468 DMM 5 mM 04 MDA-MB-468 GSK 1 uM 05 MDA-MB-468 Combination 06 MDA-MB-468 DMM 5 mM 07 MDA-MB-468 GSK 1 uM 08 MDA-MB-468 Combination 09 SUM159PT DMM 5 mM 10 SUM159PT GSK 1 uM 11 SUM159PT Combination 12 SUM159PT DMM 5 mM 13 SUM159PT GSK 1 uM 14 SUM159PT Combination 15 MCF7 DMM 5 mM 16 MCF7 GSK 1 uM 17 MCF7 Combination 18 MCF7 DMM 5 mM 19 MCF7 GSK 1 uM 20 MCF7 Combination 21 HCC1806 DMM 5 mM 22 HCC1806 GSK 1 uM 23 HCC1806 Combination 24 HCC1806 DMM 5 mM 25 HCC1806 GSK 1 uM 26 HCC1806 Combination 27 MDA-MB-231 DMM 5 mM 28 MDA-MB-231 GSK 1 uM 29 MDA-MB-231 Combination 30 MDA-MB-231 DMM 5 mM 31 MDA-MB-231 GSK 1 uM 32 MDA-MB-231 Combination 33 HS578T DMM 5 mM 34 HS578T GSK 1 uM 35 HS578T Combination 36 HS578T DMM 5 mM 37 HS578T GSK 1 uM 38 HS578T Combination 39 CAL120 DMM 5 mM 40 CAL120 GSK 1 uM 41 CAL120 Combination 42 CAL120 DMM 5 mM 43 CAL120 GSK 1 uM 44 CAL120 Combination 45 DMEM/F12 no adds 46 Blank Formic PAR 1697686.65 1234140.694 1171372.707 2055375.264 4078947.377 1785382.345 2291078.406 1545631.241 4013339.493 2479487.485 1418090.838 2388909.845 918291.013 2182064.754 564855.055 1075265.437 1452801.934 1772865.587 1505045.712 2872861.391 1092988.435 2415016.352 1983368.846 4611568.151 2565904.304 922323.315 1288834.807 849495.169 2465820.63 1719077.091 3097446.465 1251181.367 2264712.841 1084404.734 3230439.278 1942896.442 902373.5115 957452.844 2474612.269 1290171.543 880871.6015 2767726.474 3049831.008 9070529.065 891166.501 7466501.722 Acetic PAR 1031669.831 4434310.852 921464.9535 1096699.483 591800.5012 1097750.609 1150778.082 1436413.175 488663.9067 688651.0092 505839.8501 290442.5478 822360.0949 1021027.535 940593.5042 2617297.407 1311504.127 1088667.978 939982.7872 2135261.395 970287.5452 1515351.119 1920482.186 1846241.428 1418452.613 1595877.238 1957271.373 1511887.293 1601835.414 912229.6386 1787450.02 898438.4682 207700.1342 2216368.299 1853806.613 848457.3092 1914762.185 4280108.27 631871.9755 2513865.086 4196317.848 2082006.031 2630373.752 4910494.084 5619465.889 5588244.325 Propionic PAR 36525.266 23059.852 180873.218 297527.887 37956.11 1024868.32 45096.301 23818.706 10398.182 78584.538 331809.9363 28176.3325 92944.4705 282841.8824 17190.078 27306.6465 283725.2721 8560.296 7522.004 543224.3274 96655.927 61833.013 11266.989 20159.7145 39693.4195 29469.5085 13837.4055 63698.08911 30493.3955 12154.9165 37355.05119 20236.9035 4012.9565 279054.8585 2722082.483 764571.4526 Pyruvic 32 19064.592 4602057.609 2256047.57 2082800.934 1403565.998 2036048.123 2595824.794 2008070.927 496879.4209 252052.997 369590.9415 433744.9677 346663.1489 371777.3778 922942.5071 867145.6445 599766.183 1214468.323 955715.0977 391797.0045 1810230.034 1777084.16 858757.4823 1209152.826 1418292.516 1003288.257 525914.651 421522.0199 275314.5581 500066.354 315122.2827 327150.3405 132816.199 147699.2894 116130.7085 91191.653 194650.3845 88836.69852 615045.8308 518819.3174 386004.0292 480771.4175 537272.932 308816.813 4587013.639 25483.3885 Alanine NEG PAR 2278.167287 1049799.235 40491620.87 40786235.99 38352537.83 37724885.88 40858668.03 37868313.71 13044904.04 11809244.59 10406409.35 12254929.24 16476627.38 10980432.26 6074936.148 5195208.373 5548825.512 5843354.166 6634741.922 3532696.606 17106669.25 26806413.26 16663599.16 18079545.56 20102483.59 15486937.25 2334430.722 1517595.99 2277293.334 2431289.81 1895561.87 2469278.468 1270852.947 2049386.507 1471384.392 1361847.135 2004332.274 1273451.839 7044174.418 7806725.317 5636388.485 17538543.35 9686789.321 6058697.722 1026484.392 214415.5432 Butyric PAR 41125.25822 2781201.717 11356.629 2460335.228 28338.37139 6561.479 19862.117 7541.3215 8661.0695 4490.112 9510.0865 26216.49344 7567.0275 2564.9795 11022.938 9499.9225 13364.746 1655887.844 2053377.095 1239747.297 10797.4135 6777.84 4375.263 25465.0555 30346.5365 44575.8319 5988.1465 55279.04147 7198.8735 10633.343 5209.212 56525.4525 7366.713 5445.866 34317.2395 4468.243 5779.171 7990.4285 2801209.868 3574.117 Lactic 87 4740.671598 1115.047675 6950782.026 8823361.306 5938997.818 6549935.241 9232625.117 6842872.911 1821700.613 2116891.035 1421365.163 1730476.288 2578998.097 1788602.725 1460385.644 1501373.591 1142597.173 1444007.964 1333215.414 682380.8717 3367883.036 3850911.948 2038391.728 2715164.288 3409140.258 2024852.272 1996900.434 2132543.308 1587006.32 2279377.782 2136931.322 1712044.676 611229.1028 524912.6682 778493.6187 449914.4333 712378.3784 515269.6325 883133.2177 551009.6655 381720.3295 500624.9175 887211.3807 513994.1723 1826.58866 4105.466114 Lactic 71 10993012.22 13035020.78 9046316.286 9789873.433 14854165.84 10079012.1 2983677.025 3326340.15 2032889.069 2360872.255 4078207.732 2393890.138 2025021.762 2356356.083 1626887.319 2199032.307 2757731.48 1072424.967 5066814.976 5788174.538 3130966.432 3648200.421 5244012.485 2936316.111 3371489.781 3113813.688 2291223.073 3404654.234 3037227.724 2597929.386 833231.7614 837935.1952 1069564.203 499737.4629 1165169.237 680795.7232 1373802.207 1144975.46 584578.3253 713521.6381 1201586.744 750767.9062 Malonic 59 22947.99091 48988.74725 128345329.8 3172319.121 130533047.8 125366381.7 3449184.546 132995967.1 22650873.09 1062020.844 23748478.82 22771610 824710.8607 26716387.84 47544712.42 3039355.993 75666929.28 43837041.91 3955618.991 49166757.77 56023632.7 6870516.647 80657875.97 55347213.33 7404074.07 83819094.59 37935357.08 2084483.47 45355712.75 37859990.78 1848223.363 50129916.89 6974423.889 1522566.12 8616934.616 6686049.604 1015594.893 6402571.313 37440281.21 1439498.483 45137008.23 36342424.33 1134310.014 44129677.32 58819.59217 30373.6033 3-Hydroxybutyric 17 638.4628143 424.7934413 910.8786481 424.1697565 4138.302714 217.5010949 901.9342854 535.3430197 606.9249664 1194.142476 812.5851361 1197.161463 847.1006074 864.0385101 759.8937863 323.6232927 330.6665517 1629.699635 441.7797605 1520.095208 764.1220765 108.9933331 1198.617285 649.2345422 1415.352637 704.5746647 1193.383173 982.3652648 215.5356207 432.464034 867.8745318 872.9435187 216.4812425 433.9261641 106.3949564 216.0099412 216.4295876 107.3271182 543.6597513 108.4150126 325.2034892 108.80593 876.855632 1089.52276 213.337927 315.9463989 2-Hydroxybutyric 17 211.8621916 638.309894 195.4198784 74.62339719 213.4965787 971.3735632 431.6276929 641.7060055 443.7454775 736.4921301 1453.713134 216.9066635 211.3251462 333.4560486 216.1068891 213.8311736 648.6768155 548.7108375 224.3808909 107.4919447 433.7308738 108.8503239 440.9740434 550.5736124 327.2144423 107.7164681 109.5490259 109.7133096 436.3606626 218.2053016 448.8735916 109.9681105 107.8829733 103.3042838 217.5041797 327.0617199 548.8453666 321.4724103 220.3896651 218.8951536 311.2479648 652.8054286 108.5934746 107.8668148 527.7045123 536.3192691 2-Hydroxybutyric 57 1352.53664 3772.732118 4864.167012 15212.70236 8378.968044 12841.14289 23340.82152 7721.754015 3767.698824 927.8555607 5884.282266 5282.297957 7924.060763 1258.544213 4729.294378 6323.508888 1474.989058 26535.99573 7380.440884 3391.961656 3144.246241 2366.592861 5951.297905 3732.808801 5976.95599 2197.709237 3207.039456 2880.744586 6238.770184 5285.877519 3133.678758 763.0285265 10645.07973 3414.561242 5539.585577 16498.85103 2140.421581 13269.19786 2452.617697 667.4977806 368.5779697 1329.107524 4433.27969 614.8542344 15866.39825 1638.842621 3-Hydroxybutyric 59 17497.44426 48184.80693 158612.5473 50730.78841 108160.972 162815.7152 17644.61828 104320.5887 104952.3839 108166.0455 183862.1996 123052.5161 30216.56438 72672.90371 79198.15935 114710.3688 133294.3926 80166.18028 13511.79677 13893.00153 116858.5996 37136.78773 133422.7431 93666.28032 24560.05686 110570.6397 8975.210516 90822.10504 21147.88037 82324.23772 46411.97562 27218.8713 47954.4817 23750.92699 73831.45047 53920.15421 9304.730763 111421.6456 22957.19742 57918.51775 24211.17143 44972.95007 28568.54338 3128.246412 69163.1681 38471.33016 Fumaric 71 22073.37145 70391.211 4044660.7 4987771.186 4324972.171 4444101.895 5378243.374 4168280.952 2616258.263 1977976.255 2826532.112 3018338.829 2645165.994 2967415.047 3402287.058 2741886.624 2147862.478 2853843.118 3489240.761 1297026.437 3396910.537 4568346.897 3841598.08 4041075.029 4393777.136 3567608.914 3414402.043 2881578.97 2039024.057 3136759.523 3349044.785 2444908.255 306357.0957 766048.9276 238879.8696 341513.8948 771847.7242 287381.196 1497419.075 2794064.121 1241637.582 1810768.454 3330798.932 1360959.226 27886.59324 34724.27963 Maleic 71 365771.4416 160662.1266 262789.4845 308166.6379 294677.0662 310641.222 318639.6106 358409.9669 948932.5426 889366.4497 955824.1678 972954.1367 874003.0611 983022.4899 620105.9366 593747.7695 643219.3219 492093.0588 533952.9712 642975.2387 1198325.956 1067842.878 1052841.499 1089509.664 1079756.609 986726.6656 715793.9861 752464.924 905625.6609 805355.862 745105.9988 860304.9323 1433501.899 1499378.256 1790801.954 1543029.446 1572898.054 513809.1547 1551451.288 1344892.091 1491202.242 1303816.759 1309933.508 1367687.801 78124.61636 481280.445 Maleic 27 2357.882492 1125.480249 4704.786811 2558.26052 2620.594113 7039.538348 4265.980156 8346.067595 4134.355174 2391.268185 4233.230003 4061.388742 2704.429085 13217.72205 12118.88625 8877.642309 1948.370262 8544.550585 12453.28438 12000.50765 8703.477221 11224.64117 7619.613113 9972.791128 Succinic 73 15248.16509 10735.93094 41186905.66 1519218.275 49957956.71 41942521.09 1744423.895 49741606.73 5356476.194 337002.8993 5506690.076 5193031.354 315182.7057 6113572.865 33218678.94 3027455.552 61465807.45 29767295.33 2816402.326 38602979.72 23547658.03 3937401.62 37745894.14 24162675.86 4350780.083 38361285.36 13267869.85 833849.5956 16728189.27 12908065.64 784643.5298 18628467.29 908932.88 203264.0796 1316375.625 947316.5504 4039.348966 3917.361538 12865637.94 598523.4425 18517325.95 12751922.05 18504.47254 17937111.06 21231.5754 23276.33836 Succinic 99 1769.660584 6937.881075 4804082.528 184530.0463 5908229.241 4854394.817 202597.0917 5886734.404 652256.6712 56769.02277 670989.1938 603129.7093 7134.323033 756895.4614 3837721.68 338182.6912 7316382.395 3416497.459 331016.2286 4485796.083 2761791.04 439920.0628 4438883.826 2755805.173 524370.3518 4388026.276 1546482.283 96311.53607 1938715.036 1472023.181 103361.9218 2150419.052 126434.1414 8992.208328 148817.667 125139.4986 8566.683197 130805.8171 1480815.934 788.0113653 2146848.504 1486444.582 3396.032433 2005631.552 2292.347281 10320.83344 Methylmalonic 55 1131.810566 1842.767799 298502.0201 14667.2162 443928.7749 332278.365 20391.8442 431442.3113 10130.41106 8236.131612 6749.408937 5437.632589 7849.554738 7279.034975 12922.78229 1299.877443 37754.31454 9408.106305 3250.850238 29980.74777 23513.75241 8055.256286 26924.54529 27944.73236 6679.034376 47564.0641 16984.09755 9112.357339 12722.63857 11235.55822 3909.812061 9343.400721 15485.16012 14394.58368 15731.10702 19022.1974 9571.409109 3194.414084 32346.40896 6655.084519 34553.14594 36201.86927 11557.1328 50870.75977 1086.144459 1797.823275 Cysteine PAR 10053.62679 530672.0318 26812.18981 36696.48612 149831.213 91891.42761 59389.98138 165053.5614 36406.86185 21734.74258 6335.643152 15524.31445 9943.939208 24240.43397 2569.103676 78441.76472 5508.050784 9246.056901 6891.453492 7541.304024 95790.28316 40414.65993 81052.12879 32982.61382 49238.32737 62329.39599 3327.502322 29184.71611 16301.36939 15554.72754 19452.88483 14494.58057 16092.05022 10613.55991 9840.766082 12942.98562 29393.99197 2212.423313 6927.634752 19373.4616 48024.91245 8110.104076 11338.54399 51574.94412 461588.9634 59666.13954 Taurine 80 2018.773296 238013.5226 96741101.54 83038871.05 96437257.77 93485770.61 86877322.99 93384735.37 129620420.4 116219586.5 129867783.7 134187499.4 135249600.3 142844573.8 105450055.6 95066238.54 112609566.2 101906689.6 113497964.9 78634321.37 44588015.18 54627177.85 45201304.69 46157779.48 54030891.43 43537927.36 102326418 84429471.65 89981183.97 99903061.79 97829801 104718229.9 14852584.69 16927066.43 16699611.13 16627846.6 15873624.73 16338047.73 55050642.27 47343659.05 50866426.82 50386365.95 48336812.63 52202061.47 59315.83311 3451.101855 Pyroglutamic 82 2784.655604 4040443.042 9431504.63 9189062.203 7227909.237 8788758.301 9091661.073 9096350.102 3423200.845 2983313.958 2792724.447 2774414.983 3179350.346 3249888.092 3983473.739 3412135.408 3538068.569 4875724.272 3667637.042 2334962.415 5958955.788 4761517.676 3910012.692 4471530.435 4231093.973 4016414.202 3922249.951 3374001.752 3468862.339 4315225.43 3361662.922 3205375.506 1824131.844 1444158.268 1972498.339 1572506.878 2023206.996 1370122.56 2746992.044 2121038.288 2197801.925 2205705.434 1984185.226 1996850.855 4510006.516 2285.105918 Citraconic 85 20663.59985 58978.1371 401884.4144 107281.9994 375510.4471 377644.1981 74925.30466 419228.6311 5927098.304 6490563.509 6991169.964 6355913.842 6475803.334 6813833.734 2046216.274 3067456.247 3100184.768 1745825.845 3241998.624 3812682.135 6933934.7 7381150.437 7706930.021 7943680.617 7410100.791 1212463.365 5887116.008 5465578.456 6108400.841 5570979.614 5592089.4 855198.6568 11100455.91 12084549.57 11363041.32 11674611.74 11853542.54 173052.3836 10716839.09 10894245.98 1512578.932 10622867.59 1305858.872 10745591.41 69617.86868 15578.65087 Oxaloacetic 87 1576.1362 4086.314055 11879.60255 13221.47017 1258.68113 9706.156587 13776.42138 41498.83312 752.4749427 5990.454327 3798.606575 33443.99675 1306.579422 170.0889968 26427.25785 15642.18346 9247.270197 22314.15264 11545.37928 13932.15358 42744.08626 7099.666219 13367.52378 2328.726701 28161.79799 27345.69328 6759.901072 18831.22145 1768.182162 7470.8043 2311.312748 10264.73289 2261.805447 2886.292405 811.8471111 14697.1861 1524.153444 352.1781987 10169.69971 33515.50634 15333.32699 32517.21323 6861.33549 8844.646122 3294.081478 1134.924909 Asparagine 113 3466.214128 1710044.386 11107253.26 11797644.8 10235742.82 10478018.94 12233836.32 10632553.01 3763829.072 3682229.254 3467252.337 3518811.637 4748220.031 3659380.237 8348167.464 6325339.083 6676010.435 8320900.676 7807082.554 4772308.109 10730757.33 11268038.62 10812444.17 11342595.14 9409045.486 11008738.42 4224918.388 4993145.736 4048784.567 3974359.042 5356832.371 3969751.418 5129013.804 6406655.713 5282619.422 5242881.24 6002947.251 4558902.389 4865210.938 5319015.035 3854891.049 4314344.162 5344345.5 4248666.649 1671928.309 14646.92766 Aspartic 88 12459.47331 9551846.528 12779340.87 15732310.54 15605016.45 12979580.58 15954620.03 15715136.79 9133176.329 6549352.823 8018843.891 8604453.705 7479539.064 9155657.011 9740343.607 8936575.998 7616573.718 10842545.89 10174695.61 7005057.817 23171749.1 17432885.96 17500585.87 18509355.5 18598894.38 19713661.68 7527001.59 8718079.175 6532725.113 9553353.53 7196117.163 5841197.029 4584936.175 4352335.295 5613082.34 2631962.073 7145539.853 2379359.627 9781473.819 12321604.64 8465860.684 9155660.64 11283613.14 8770907.482 11471659.62 7044.04803 Aspartic 115 772.7356347 2408392.347 3312210.678 4064270.568 3902886.927 3245166.927 3940726.687 3708768.351 2170620.891 1645047.473 1961744.646 2050982.111 1902602.845 2221830.932 2467131.388 2276480.632 1992479.303 2716256.927 2524658.159 1786735.178 5617923.321 4023909.238 4307709.558 4619821.925 4525718.08 4593349.518 2076528.57 2154954.783 1672797.407 2264533.149 1969765.344 1392186.067 1205656.246 1273752.66 1389087.859 810802.3504 1962887.239 722383.43 2417708.692 2988995.793 1992594.387 2198593.226 2695028.139 2043604.954 2511877.501 889.8872238 Malic 115 34309.0679 148271.0852 50302010.55 60436284.94 52612167.42 53038451.87 67633936.28 52283969.7 36985283.62 26492794.87 36634429.63 40443532.67 33355978.48 38929275.51 43843002.15 37661575.08 25781832.16 36835793.82 45243930.45 16121734.81 46118545.35 57323140.18 49292527.42 51590586.77 56631623.54 45673134.01 43495101.72 37980510.83 26122317.38 39486219.76 43155089.64 31612315.38 3381562.831 11154877.01 3126054.149 4089807.29 9323598.536 3958072.425 19972521.64 35106472.16 16985702.51 22710923.71 42169589.71 19212713.93 100198.0175 46053.74542 Malic 71 8001.732531 15076.75259 18953744.55 22437456.76 19479950.54 20087326.98 25709438.54 19072303.15 13253180.2 9763886.702 13579321.05 14830784.75 12031312.25 14329652.52 16043085.74 13995917.77 9385783.893 13711959.59 16878579.33 5704320.156 16838465.52 20896416 18243208.71 19120765.34 20754374.01 16959858.66 16434074.61 13682800.74 9506495.66 14800628.98 16111614.11 11751672.07 1287167.842 4140250.368 1143818.827 1516690.421 3522779.708 1519311.64 7268737.387 13235857.69 6123534.609 8265791.227 15581349.55 7208569.004 26871.04627 13223.8168 Ketoglutaric 101 78428.67404 101605.587 5725287.627 6326990.852 4872493.058 5727425.675 7185836.511 5063629.443 4537318.283 3385659.032 3849078.95 4491943.245 3144281.363 4376886.981 12102810.73 11021954.36 8918789.442 11079771.08 16329648.68 5092884.367 9343729.331 10113978.8 7755760.037 9084482.452 9380783.187 7710934.379 13504251.47 11341452.94 8695375.849 12885458.31 12635213.52 11400176.97 3492722.537 5066673.071 4066057.114 3753808.364 5262462.37 2714561.489 7987955.215 12383599.14 7920482.092 8301250.445 13377263.06 7306936.8 222119.1252 56912.71648 Ketoglutaric 57 42410.2649 57137.57275 1078968.422 1245324.551 931481.498 1165415.639 1253224.748 982907.205 914022.2891 780026.3897 666892.9079 1041299.909 699332.0519 900522.5059 2227222.901 1966205.842 1508541.451 2094502.15 2755259.759 882474.0466 1619759.377 1763042.272 1389436.462 1640277.385 1751353.852 1353694.488 2261833.132 2020466.584 1776243.048 2340456.847 2278350.68 2078768.632 902057.1527 1122105.752 810017.3481 722373.255 1028250.759 694422.16 1431003.861 2187916.519 1561186.334 1500402.36 2679128.32 1329680.555 111091.587 148925.259 Glutamic acid 102 9694.912031 11460571.61 48171533.27 70183729.48 54715771.98 59645189.67 74652383.71 71478145.03 77610074.77 101312945.8 77358288.27 90444633.83 116886091.1 83368839.97 92389338.01 76706054.74 66629685.72 92841230.16 100726997 58171149.25 117050546.9 102918497.4 113385505 95923783.14 109668590.9 116119195.6 88888206.24 93238844.29 70668306.94 91744621.48 90521132.36 74817075.59 84552986.29 101282455.3 93838421.92 74357364.29 117020645.4 71797286.98 84971525.46 115026084.1 90509490.09 92332029.67 102991643.8 89692490.12 15431340.25 20897.61016 Glutamic acid 128 1549.122353 3563557.239 13821525.56 21136794.48 15900426.35 17165144.87 21811045.55 22446047.31 23769082.04 31511735.7 23529506.36 27810583.08 37637615.99 25417970.3 29106635.39 22945846.58 20422281.9 29428744.32 32167976.89 16256380.95 39211351.27 31875379.29 36214827.06 30028641.16 35161843.62 36671079.44 27529233.28 29619411.08 21536891.7 28112256.2 27698664.37 22659484.94 26385260.58 32430861.46 29970151.99 22378642.31 37533314.18 21783552.91 27427303.67 39096495.83 28175259.07 28032329.75 33798971.43 27832809.75 4364397.778 4248.570247 Xanthine 108 1838.324927 6610.963652 1710378.47 918284.9469 1020534.039 1336613.367 986840.9489 1516891.173 798654.0367 861014.9058 949846.7176 868679.8193 1072430.575 928687.8012 527707.3638 521943.5177 536116.9171 715137.9763 600628.9046 542740.7268 1719839.593 1619990.058 1678616.841 1548256.564 1533077.921 1699429.491 721499.5472 879065.615 816922.39 744005.3616 785838.8954 783302.5574 3838539.432 3900045.96 4001580.809 3660933.399 4114797.747 177424.1457 3589809.497 3271753.632 3513273.257 3336131.55 3430871.535 3524068.57 4811.786508 2099.405067 Phenylalanine 147 680.985933 19461398.39 6532482.171 5352504.38 5611389.325 6404596.183 5380734.655 6694808.663 3154014.207 2936869.274 3050266.356 3197118.826 3567182.881 3399648.429 5125025.588 3707013.09 4565219.678 5623652.096 4997668.128 2698629.321 12991003.98 8765024.982 12074792.07 11494303.57 8155560.24 12501581.24 2678805.685 2607349.368 2614958.234 2849798.968 2637961.364 2567790.813 3241766.725 3679994.056 3635661.795 2991860.775 4166410.532 2769876.369 3247329.323 2547480.891 2544735.843 2518507.641 2514910.107 2367796.488 20197262.05 1076.763413 Phenylalanine 72 8683680.443 2938788.635 2349351.701 2494056.561 2823149.085 2414762.381 2959082.644 1498453.641 1332307.347 1399451.247 1383804.813 1657035.647 1604314.395 2322227.032 1761302.62 2066749.626 2505150.015 2210993.923 1200939.703 5734800.01 3823560.746 5378117.102 5157004.6 3592072.69 5434952.961 1236427.218 1188666.477 1119590.097 1244447.288 1218084.259 1141287.806 1418384.631 1666655.162 1626793.967 1370286.51 1815199.314 1269077.966 1409316.103 1133197.868 1106559.92 1129095.367 1133431.359 1138276.277 9314798.946 721.3011763 Uric 124 528.8967068 7536.782142 266603.4679 295147.6762 288470.8681 267499.6056 383694.6639 446450.6082 164753.0158 162456.5957 132624.2024 109171.2291 171731.2722 142025.8633 61135.62089 59587.06 113670.2882 150655.9649 96943.91493 50733.80899 1230040.503 1036363.82 1997549.853 1523581.62 1082548.568 1631686.487 124327.8962 143182.8394 92532.96308 118700.7495 140438.8969 116073.5431 24214.24923 54540.37875 40505.55067 33438.0804 41293.55825 57176.84856 100678.7996 127189.3359 108740.1887 112585.0948 143803.3238 132476.0784 14182.32422 2290.103202 Uric 96 92.83252596 112009.1865 108995.5911 104208.8516 104363.8691 140683.4098 173704.6762 54346.2185 59363.61194 55069.96484 41452.51165 66920.87659 54972.44546 17419.41685 19671.6782 38134.51397 56067.42642 34294.2943 23020.0718 505871.8022 446773.9565 744513.1428 611352.2944 421082.0426 699782.9078 45434.1124 51718.10043 34109.56088 37848.63059 56474.10971 50085.80066 7564.630009 17777.54769 12769.14995 10344.26954 13348.3175 19879.86369 32368.22733 51185.07823 41396.0895 44161.99569 55808.02809 50890.66165 1319.469524 1574.025113 Glycerol 2-phosphate 79 469.1275428 1000.122896 3107460.666 7478110.748 3882556.904 3414820.944 7823529.652 3979029.048 27702512.42 69939983.56 39833236.12 27577997.1 87021868.37 41344801.98 2319747.633 4050368.522 3078303.514 2158854.123 5139582.42 2093229.35 2743804.027 5065399.715 2446514.634 2430925.242 4714255.134 2638825.872 1907435.343 2453608.79 1670886.556 1896170.883 2707286.556 1764572.74 1617683.039 2320072.962 2135650.771 1552365.271 2650524.41 1658068.791 1627893.304 2335590.985 1927113.728 1622597.744 2247245.689 1932925.844 91.37750928 4066.05995 Glycerol 2-phosphate 127 6632.023541 2861.715789 4216.116396 91916.94818 1642.127155 7470.966043 95729.30515 115584.5798 3961.252822 6638.687799 6148.800254 2531.217922 2395.233142 2076.111615 8106.724057 76023.88159 8196.977179 14738.18727 1170.153617 2892.795844 4684.382367 7555.818236 3002.01792 8250.646104 9539.707859 1208.47454 14402.97701 6119.302642 9822.217448 3860.542246 5261.119271 6893.952251 211.247406 13798.9244 2482.909888 3991.218816 3004.62342 1318.266889 5428.239742 5106.780044 52637.4504 1567.359516 1955.380502 8851.477538 5672.217872 6598.06719 Arginine 131 68842.94546 51082078.5 29814488.13 24657969.53 20056565.62 25795655.6 25541560.29 26454943.17 11497193.82 12212359.2 10951097.56 10329880.48 14102002.87 12265375.05 22724966.76 22639176.68 20242922.27 25786627.38 23787255.88 11770519.4 33773505.35 29147693.43 24746678.19 27340281.92 27960082.07 26961521.79 13482043.18 13478811.05 12189476.59 15365309.92 13335057.84 11415096.96 7297491.523 6459029.683 7853569.825 5802326.206 9541287.918 5146953.27 10749657.41 7903447.629 7256965.869 7347406.256 7335830.032 5569483.233 53067516.58 80194.21662 Arginine 156 3945.972561 3117835.215 1787949.108 1513299.399 1227653.605 1567167.456 1572367.957 1642050.683 708622.3809 756660.2016 665287.5804 631068.4682 863077.0403 752856.2895 1386205.875 1368321.009 1238123.167 1583403.847 1456304.211 718591.9102 2075585.663 1784687.745 1504023.301 1661150.807 1710175.28 1658477.057 825590.9257 824915.2979 749610.8661 945957.1372 812553.0371 698338.5677 452235.2445 395925.7093 485629.7524 355187.4147 584655.2187 317001.0195 654325.3011 489347.9799 454262.0938 454977.1231 451257.1753 338783.1595 3240111.953 6419.462759 Citrulline 131 622.6270218 16887.02459 77530.38208 94097.67764 69247.65117 65771.33146 78946.56495 146424.8984 45707.20793 33443.3588 45014.81806 37778.94917 37160.75322 34347.94127 35179.63887 42268.42289 60925.54143 57483.30989 64671.24742 48552.89889 79730.07975 85281.75655 131749.9809 70794.25217 80299.76227 78896.77979 54912.81801 48399.55664 63324.38291 49557.62314 44957.84395 42209.23372 69535.56043 85756.55002 75903.00851 63326.47389 73272.79369 57662.42583 90993.36007 112759.9249 72304.85335 73811.89887 99544.98672 83549.0315 15696.00756 2400.671702 Ascorbic 157 23848.85351 64665.30403 77029.65306 32553.63149 31308.78101 70981.2009 41142.47826 36392.46475 391646.9452 219912.092 250716.6184 453708.1856 270141.8253 303740.1182 325928.3677 158417.0906 128282.0154 328425.5825 260763.5857 113421.8179 42092.66771 18326.72305 9274.028151 20675.67761 15752.38905 9926.054278 49899.44396 42839.35695 35864.24612 26934.42717 22998.68618 34439.51549 39707.68266 29639.41832 33993.34038 26674.43128 19254.10678 58291.14837 658089.4852 612545.025 529446.7224 650326.7773 623247.0561 509725.6081 61194.16348 39391.9123 Ascorbic 79 9243.177275 12981.13138 300702.2225 377055.0189 323800.0959 232156.682 185750.9445 201678.1631 375109.9267 210452.8597 179778.6362 174883.7485 298746.5347 361582.2964 91624.89488 102796.446 230842.0396 203500.5777 97156.04055 76159.36459 382560.5618 128480.2057 149577.2896 160615.1652 374061.6833 100354.4829 77742.13443 39261.84137 284934.0711 211537.4928 227723.2496 143209.3611 526610.1049 209389.95 181712.6743 319051.9084 287479.767 355037.7163 246837.4539 196838.7748 119068.4698 255248.4634 36418.00489 169066.4047 34415.29098 29990.12878 Glucose 59 13830.50572 199245533.1 21956215.35 3673310.506 10858797.48 18667430.52 4547162.333 20253660.13 2397569.237 1545885.941 1724992.883 1492663.418 1234705.021 2177260.397 7640710.191 7217630.22 5021759.644 15799389.2 4569358.685 3342084.903 15940460.8 6337810.726 6773405.291 6987449.652 4312610.362 8151764.145 7196784.151 7417430.515 6550059.609 9443964.26 5011585.32 4144326.92 7007314.111 3725574.628 6557321.031 4501572.305 7940606.589 3940922.044 9055107.313 4488907.387 5174976.172 4713801.147 3380164.693 2585091.828 203690163.7 21487.72754 Glucose 71 76423112.51 6734190.897 1136569.149 3731162.991 6232720.168 1243077.799 6796127.93 778188.7841 448331.6062 555540.0681 511908.1187 342139.788 731561.3851 2560272.692 2494901.411 1664811.148 5162643.408 1537444.148 1154739.519 5250012.577 1868515.269 2206291.855 2417958.274 1414362.161 2742442.857 2361482.526 2167431.414 2106992.139 3143134.122 1655517.765 1158073.799 2294838.229 1171190.491 2196880.381 1477420.145 2612735.156 1293306.541 2971288.067 1492842.43 1749321.227 1543753.96 1033501.852 888359.5508 77404089.1 341.3185268 myo-Inositol 161 28471.61603 1833244.576 4340878.919 3464147.425 5004583.342 4299021.929 3913759.802 5182530.022 1715960 1156444.989 935627.7475 1260250.292 1564356.596 875506.3595 1449502.964 1012415.945 1599351.263 1501713.583 1252270.117 975601.7371 9421815.796 12137381.88 11440776.9 9587210.267 12317157.35 11041783.72 5560141.574 4720797.067 4441515.367 5161198.038 5282011.015 5391886.809 1626201.136 2166446 1867986.677 1648397.832 2212114.762 1704672.332 12951891.88 13751628.84 12331046.21 13041587.99 14906421.64 11874982.71 2141686.536 15530.62613 Mannose 59 6720.153068 188223114.9 20324120.77 3614697.04 10251699.86 18937513.83 4121883.228 18425590.9 2409846.299 1237174.83 1974797.646 1541806.671 1248377.265 2390003.594 6793345.744 7785032.569 5578415.965 17855264.69 4805632.227 3677820.618 15647676.62 5609932.609 6574445.009 7279567.174 4283675.32 8428056.555 6982377.301 6345972.545 6342747.731 10876896.46 5122162.224 4334564.448 6727492.412 4073185.615 6374153.065 5008412.52 8312771.15 4010208.554 9990254.359 4346976.697 5928381.036 4536272.621 3536672.163 2607974.98 201628871.9 20108.11326 Mannose 95 1365.850799 822.9352337 1183.982531 1054.860402 3041.165778 1478.640022 1103.916415 1792.161459 1128.175452 530.8457466 1652.096322 2041.507222 971.6929933 3116.080912 157075.0376 176863.9911 2567.488217 245.073932 744.4425278 1577.392147 320.9252102 6230.868348 3207.897406 1964.839088 9666.857332 691.1375786 962.7558555 2885.716502 202.4633596 1491.002624 97637.61429 1171.580677 3635.882356 725.5837932 380.5628131 870.775246 2889.676138 113446.433 268.5994167 1063.91075 1337.33413 588.8815252 1200.5826 2158.081931 299.3249695 138.9178269 Mannitol 89 1308.350564 831932.2355 5053686.688 8024264.996 6523801.948 5091716.207 9113726.89 6490477.793 1368579.561 4876544.936 1588232.063 1501893.422 6370587.604 1433062.28 136539.2327 185430.3981 175043.6806 231875.7411 204658.3982 214885.1947 455821.4861 734997.4579 547686.9613 467174.7773 606512.6931 527995.4244 1597708.663 3132644.402 1604927.567 1448614.176 3549573.878 1819291.434 2791997.882 4682728.398 3147891.334 2766539.382 4145883.023 2688925.112 434284.0424 1312020.459 557176.5435 477399.5302 1255409.659 686738.4981 832470.8721 2596.383093 Sorbitol 71 1575.0811 337004.5297 4013839.319 6840247.014 5255762.259 4127646.575 7412247.226 5111640.062 1222631.859 3910591.854 1266255.012 1272669.035 5190628.957 1212798.019 109378.8426 111106.2111 134593.9464 187296.6759 187260.36 170210.7362 399784.5201 572817.9287 423048.7723 375847.8341 502545.4713 384876.1245 1260336.131 2509609.527 1321680.457 1168154.603 3024177.107 1453226.159 2202367.654 3808503.311 2565063.785 2210867.689 3510592.048 2226682.573 360886.0864 1160101.992 438923.0093 380499.8357 979289.8077 553741.8328 316970.647 1775.50927 O-Phospho-L-serine 97 1062.966651 969.9783073 4056.922192 7006.044561 6715.309392 6354.678473 4122.868026 4012.638324 85875.82891 83954.47756 100645.7786 89243.21851 97347.15872 96842.57387 11941.26474 22806.36761 18530.60803 13317.55174 14857.22476 21658.08315 278681.3443 235092.5797 265904.373 334436.7504 241034.5724 300070.5576 64662.60302 65264.25779 63823.72909 66448.55346 66406.56958 66803.0223 196848.3352 226545.5574 212521.5111 209328.2835 208346.9915 5192.034217 222769.9791 260030.1207 244210.1803 228151.7894 272577.654 240545.0708 1776.350033 4260.638734 O-Phospho-L-serine 79 1835.33912 2090.539402 5006.667243 3998.550532 2359.664415 8059.922488 81491.97515 80666.95469 74962.5987 90371.00304 86472.23296 99615.10094 13971.16878 16194.63646 18917.93486 13845.39813 18878.19485 12609.94559 249224.3071 220799.0399 250802.3538 291945.2098 208808.1753 258862.2864 63244.67065 63744.89356 62568.89818 49663.17808 57580.88443 68477.13933 156139.3762 208968.9601 161538.1272 168132.6243 187006.7676 2060.675227 198013.0417 229067.0957 205717.7273 216861.2551 240349.0785 193425.0367 492.5876514 137.21957 Citric 111 2067.609539 2261.241135 82566130.47 104951857.6 87228802.54 100232902.6 76851423.3 88005479.64 102746448.7 99095265.09 74159341.67 97642287.35 47667926.65 74008493.79 71803119.66 16563368.84 14451822.91 19690618.48 7103800.099 75455776.18 659630.2267 Citric 173 11135.63181 4304.56233 7988577.915 9480418.501 8478191.297 8115325.752 10549076.31 8511698.896 10782904.67 7988889.293 8880485.096 9412279.67 9856323.269 11748301.16 10439784.31 7564988.281 10008098.76 8554188.052 10462094.17 4235247.725 15588180.98 18205101.61 16235780.83 14924176.99 19053954.15 18587697.41 7789247.252 8031967.279 6695037.461 7709694.859 9287343.791 7543160.054 1513238.961 1485007.394 1327309.265 777079.6537 2051322.619 798182.6299 8271328.294 9620128.84 8455141.379 7207544.437 10007200.39 7684785.658 37140.95261 Myristic PAR 18217.8694 164446.4853 488748.0326 413290.1705 262994.8455 229527.7319 177490.34 208972.4913 404747.1212 206341.3725 231439.7327 231759.8487 107333.8964 299835.3792 484408.5743 156324.903 164031.3348 509322.2927 475374.8247 229962.8572 583082.2411 157362.8316 281561.2041 519078.7194 156332.3754 202637.3882 247851.8136 67396.03363 230164.2844 336370.9868 258963.1082 197461.0861 257300.1075 162763.861 449881.744 345780.5849 305155.8255 375056.7979 428908.5161 141698.9442 365103.451 473459.9116 305545.5085 347840.31 212384.3474 30050.29089 HEPES 80 422.418837 63769948.21 1885365.442 2986142.199 2278110.277 2517706.864 3206634.839 2411280.075 4930562.097 3702892.31 4569785.714 4495043.423 4602575.25 5000227.443 982935.7425 964674.7651 1300285.306 2806685.269 2318169.074 648301.7075 1805207.108 2947659.346 1658593.229 2410134.124 2669734.051 2624165.525 1707777.518 1228925.004 968976.8206 1839159.319 1765483.153 897134.0256 982601.6984 1152116.172 644371.9614 556953.8806 698951.0924 1218230.684 1988722.867 1324083.362 1764805.322 2828285.612 2836729.525 1627132.406 66912980.73 6456.678761 HEPES 107 143.6465624 1546373.822 38975.59091 40059.49205 30911.0941 36472.53591 36341.25747 71280.66533 56359.75374 89382.11052 56268.81585 50308.36675 109534.4478 61879.58772 44064.21738 21996.93336 18073.38483 28386.34531 31527.00146 25052.09465 63630.08298 41378.61428 36352.13885 45894.26781 71370.49355 34706.6639 28834.08046 45836.68773 32068.57889 23400.69615 46686.37588 26438.58414 21107.38508 15663.89058 16700.53057 18862.01631 15118.06384 9598.587288 31503.53501 29611.30174 40051.13038 70360.12401 43051.77219 61749.80316 1663623.748 Cystine 120 6989.772807 4331678.103 2886167.065 714830.1361 1510118.266 654083.9758 735662.0625 666668.1225 234808.9889 176095.2029 160935.5715 95780.7284 164951.871 199381.9053 575560.633 874599.2036 449954.1483 949167.7219 324537.1488 284565.1151 238822.6718 298861.0588 285651.0522 394510.4859 127786.2446 174511.2777 348002.298 272988.0335 552127.2788 281166.988 533457.8238 312039.4563 353040.8531 206920.5552 272625.3128 290793.0357 403743.1486 256908.3685 951810.0904 218497.1984 189461.5184 232327.359 393977.7347 181720.3509 5268811.771 7128.687324 Cystine 74 2196.31154 1231793.404 870390.5269 208515.2498 424629.3206 207116.6875 208346.7696 176908.9236 64643.88533 32617.87175 59785.14248 47230.43488 43811.37024 61882.01798 166374.3569 265488.7457 128766.6278 300661.5976 109770.7811 78794.16283 82319.81636 54533.98654 69558.24846 117153.0993 33934.41199 59684.18002 98751.00012 94286.01369 154862.2554 77874.13987 150058.7317 85841.70528 113891.5373 73368.8972 91667.18548 84089.07109 122657.4825 81856.50545 286308.5379 74042.22148 63920.70484 88743.17396 119084.6628 56876.1626 1529121.433 1440.84087 Uridine 111 578.1713726 552.1143514 141087.5072 98477.61917 91093.35194 126227.8945 93905.43998 127508.0241 67139.45477 73552.83732 97278.75238 81220.66376 70085.6526 102908.8606 61093.82291 35446.10138 53610.23131 96106.19179 41669.53581 34415.05039 276441.2102 118840.3483 194893.9522 132628.7129 116614.6221 229641.8854 166817.8092 325638.2262 309662.8578 194575.3906 248307.2366 252328.3681 58912.68311 45461.1509 62127.87868 58437.09334 53212.31967 95772.63921 340932.7694 462560.0554 328750.0749 312729.7829 407292.3243 327242.021 326.8943553 2187.827762 C75 209 5630.829146 6769.156211 299915.7544 10176.69671 13806.22672 323858.1125 9540.165324 9444.286047 52291.71054 9305.074451 7847.620541 47624.20016 19312.29389 10690.60319 77690.05707 9333.986713 10503.78013 130212.1746 8932.696077 20165.02256 184785.7116 9577.575662 22497.23551 112089.0421 6008.33661 5715.841025 30042.29673 10391.13649 26760.79733 48929.48236 10804.10099 11123.31077 15796.537 19124.89733 15243.86989 16994.88355 14184.90446 49261.02925 43494.84631 11023.96173 7567.812522 17056.53259 10562.38044 7882.93945 9360.224998 6407.809501 Palmitoleic PAR 10588.50582 60708.48604 1305343.708 1398327.428 830025.4731 1158834.607 667535.3195 1286560.74 903156.7923 740782.9599 748881.074 874246.1274 438579.8458 948243.1888 1476951.854 778610.3283 631118.7889 1661402.097 1964482.605 1216316.508 1233309.666 494168.4119 747620.2761 776247.5041 503874.3498 403287.2095 601857.1464 267370.7204 532943.0034 534366.6314 413759.5109 343264.1873 518384.5802 428605.4693 811884.0287 710514.4431 472979.1078 544423.0544 708870.2281 966556.5739 1237724.228 1008704.569 899299.5609 1095590.096 63135.86159 37404.59128 Palmitic PAR 315477.5142 469749.7786 5800864.872 5596099.875 5417368.941 5480675.637 4398249.042 3906951.186 5192395.16 5747724.862 3654275.077 4559767.022 3388518.272 3744390.905 5757306.18 4340423.313 4066281.96 5533478.012 4105641.074 6697566.212 7548210.911 2357772.274 7226296.556 9744328.779 3333232.374 3106688.903 4444705.562 2497100.02 6238815.275 8207660.916 5682896.427 5823930.841 5990178.829 4407990.114 9150797.229 7716210.422 13206240.9 11812069.14 8272886.538 4489590.845 5142349.294 7891728.718 3933403.79 4774068.066 467540.5824 382390.1832 Glucose 6-phosphate 97 925.9904359 163.4657364 8007747.435 4702890.445 8813050.185 8651794.512 6057922.457 9410476.837 465743.7096 1327327.323 971612.4705 515161.0043 2135759.333 848045.3991 1222296.343 1254541.237 1311124.548 1228868.719 1035510.541 930774.6172 2471989.056 2716403.276 3775194.531 2523914.377 1453289.555 3285291.459 1624951.25 2282329.62 1694180.208 1703745.957 2624751.903 2314351.082 822311.2164 856579.6655 925243.4874 764353.3499 1015630.468 525985.6557 972363.5822 2026967.9 1274612.248 1040372.383 2738438.22 1221800.445 607.1463248 1191.887974 Glucose 6-phosphate 139 538605.362 283852.4469 564986.8825 590626.0168 389698.4277 573007.3159 19139.05834 75716.52813 57613.53425 22814.22416 117064.7287 42791.34604 66699.84159 75249.88526 67807.69536 60630.26201 51171.13703 50035.52007 127130.6736 181372.9954 273142.0203 138090.0429 107864.3601 185032.586 88533.60914 115531.6915 101479.2209 88949.93328 132907.9536 115707.1833 39607.3828 44689.06938 48023.31518 47202.92178 47998.20107 22810.09742 59769.79742 106364.8497 48188.16148 59412.03467 141825.8076 68534.53099 Stearic PAR 10422.31947 36269.0561 300201.9946 443417.2563 206525.9819 360493.58 170027.4375 209549.5012 158316.8504 159566.8151 274950.9715 265689.9056 232979.7318 227872.1774 91071.05656 135984.2633 171818.7054 297900.2312 458300.1254 268950.7297 438243.5055 164457.4465 294702.2684 295681.2547 219144.0493 132972.1007 230790.7106 150839.3201 316269.9174 451966.5111 164517.5554 208553.1442 255602.3472 339051.243 529228.5625 396367.3621 428102.831 434550.3519 325151.0102 273229.6063 501863.7581 460969.7548 251603.022 261116.6999 40381.90357 22327.28437 Xanthosine 151 861.6632447 1506.166186 229897.0112 190053.2863 202284.1617 192251.5255 186346.5652 233731.6768 1037235.828 1172347.061 1217159.3 1129630.774 1086546.225 1211045.119 140163.5152 157292.5782 117542.1385 144810.3593 182455.4425 100873.8916 1665145.645 1610733.108 1755503.932 1705662.193 1565001.828 1632702.691 838348.7129 954862.192 871264.7652 862080.0114 943403.5539 992246.6838 1912682.846 2746259.77 2451442.289 2454488.064 2473204.798 47379.29639 2128278.646 2072459.487 2056381.81 1965752.881 1980435.745 1977635.648 1304.274273 1082.077805 Penicillin G 289 7825.356799 2262.469709 9544445.059 7667277.118 4177908.077 7479072.869 8472572.495 6811842.553 1239405.285 1244500.745 801698.8123 735712.5869 936378.176 1027680.258 1816254.782 1902931.248 1175115.755 2884014.55 1181487.367 679068.2151 5400384.193 3223413.364 1294106.875 1922019.797 2482291.456 1677129.672 2032984.457 2219219.837 1834485.756 2732922.026 1882719.469 1229414.625 1531586.628 747458.8622 1481192.911 979650.228 2049329.17 600972.2934 2503571.89 1205969.756 1107382.495 1139403.888 904882.0606 542388.958 6824.90229 11040.30934 Fructose-1,6-bisphosphate 97 1029.094766 1158.607623 736563.7478 1774875.841 768177.2848 743738.229 2145174.28 1139471.09 37808.28806 1204132.46 91499.29478 47830.40272 1450232.944 81984.9626 17846.79084 48364.23445 9544.893591 11162.6569 51678.74004 8469.553483 829320.3568 2263477.107 749102.8927 666927.1544 2399130.784 840023.4668 247444.887 430265.2536 141455.1061 260285.1916 551073.5766 209955.908 218719.944 419902.8753 646536.4302 225841.1729 570259.2583 345580.3834 41883.19021 247847.7776 38840.82542 30168.95209 164626.0783 32947.05594 2223.588851 2448.063738 Fructose-1,6-bisphosphate 177 5043.982725 8785.077426 6165.441245 2126.81345 17767.35994 8698.612219 421.4436684 6656.870503 582.9955416 1093.444695 12563.56493 375.1571537 343.2376821 213.8068 376.401512 266.6994485 2190.293438 11017.74239 2845.043763 2821.738992 6321.399952 3867.561169 3557.459739 5829.657584 2178.003919 2148.930134 989.3324686 2646.108711 1130.852128 3359.335816 5212.062396 3884.903345 3777.182072 4332.256715 1574.022452 784.39535 511.8001253 596.577618 599.8423238 138.5910302 Trehalose 59 2051.256088 76804.63557 38807.99754 22081.30494 43539.50131 27851.63304 14423.95437 24601.50529 27515.39319 9657.155377 15304.23563 13275.61913 19100.18943 10737.53572 14990.12282 16075.7594 4198.642748 12038.80786 8053.777703 7026.395119 32210.37741 16975.69267 36028.05041 27041.27129 28829.34912 34196.11727 33509.8207 26339.51451 25646.65448 39831.50113 15094.95115 13719.62295 34232.65479 15316.47423 17316.50674 8689.290525 10321.51312 24062.60558 16783.35901 19485.29652 221211.6648 12387.77195 12640.72718 14978.84183 59836.87271 2196.556994 Phenol Red 93 319.9342958 19595278.07 1254672.409 825510.8985 627241.9232 939081.7467 954703.3522 1048963.517 165917.5121 145218.7193 119237.6397 102133.6468 137781.9328 114394.2014 200372.0701 240330.3519 239591.9381 367238.1134 127912.4968 101718.1744 771259.7372 357634.2048 145004.269 274607.1581 273244.5596 198091.5632 241892.142 248024.2239 224280.2415 345824.4794 246424.7535 169207.1547 183919.3835 100771.6631 172216.0782 105247.1883 268105.816 59474.90897 295500.0531 139631.2572 125179.945 115293.9676 98876.33728 85285.65015 20110542.92 394.970257 Phenol Red 195 13336244.37 676687.6907 222189.8149 128864.2824 477622.9913 184132.6876 516444.2297 17133.905 13772.73096 23784.26593 56971.4148 23319.62695 24323.6037 33035.05929 100295.4304 26603.49321 94250.2607 65032.38019 18603.48847 216549.9723 79526.44208 23696.84745 59427.78978 44314.82992 35408.45845 63589.16752 77508.83576 40689.58653 58211.40262 17801.88239 36992.82659 43129.74172 8020.140511 91739.46198 24574.55676 15699.67058 4740.7741 166663.6402 76257.27904 26882.42868 73484.12751 21041.41568 20342.65612 12353842.24 Riboflavin 243 660.8090427 13480.89948 6365.666741 5011.717977 5247.326061 2772.815563 7871.59368 4400.714094 803.3424766 1871.460552 1193.985426 671.1407738 935.8830701 1066.943796 1191.589735 1329.043984 3251.47896 2101.09625 1209.971881 1207.276738 3035.363813 1619.211263 1611.579008 1603.046436 2276.746419 1606.824714 930.7290558 1064.079797 1083.357778 2152.068362 933.1519748 935.603548 820.3070624 983.1132668 670.9775536 1665.421677 543.9787546 1522.962039 942.490467 1071.580177 1625.233179 1022.701435 1891.20024 1211.15266 9790.452318 796.3700524 Cholic 343 452.4014417 477.2196099 616.9877927 369.783658 507.3631803 923.4906684 523.76159 243.7296556 436.6197154 813.381691 1450.507704 719.5773441 844.4542798 895.6670723 948.2798987 359.107158 385.0033055 377.2885403 677.5845914 409.2423101 705.0199645 1059.510288 829.4032495 975.915344 1630.152074 744.8351465 640.3290547 480.2514633 625.0415303 411.8335237 1054.809735 50974.32304 1630.088235 362.7980966 2173.17415 838.2535458 1854.970941 509.0056676 1226.82897 1135.712172 2234.960242 825.7125902 831.8769145 1739.716746 992.0959445 243.2703817 Pemetrexed 297 1253.570493 566.461657 221.4736337 1735.326297 593.9016033 226.9090937 440.1061619 623.6106093 482.6589484 222.7116217 862.325276 213.440766 1272.219775 836.2651948 1254.811966 1928.732657 848.4259531 213.8343117 1630.655171 196.9564103 858.4326262 449.4867096 253.6222339 216.3488032 1033.843694 1335.53584 504.9099193 1023.070829 1282.478464 2718.074774 565.8704333 219.7628815 1882.136136 1060.21044 3192.439356 214.9902501 1069.534184 2538.512651 839.6494938 215.33421 1239.888439 605.1246766 2963.192622 Pemetrexed 321 347.5544294 226.9489087 216.7900745 439.0889028 419.2196802 177.0994456 Folic 311 1649.268433 1440822.425 210161.6366 142550.0131 86912.56779 168379.5485 192972.2943 177958.769 29061.54997 26508.14906 19258.67108 20124.81019 23305.32477 19198.74046 43124.05033 42345.25163 35750.86994 86050.30489 32930.11892 25386.48104 110601.9385 73220.27557 35955.69251 50909.5958 46635.28642 43479.77382 56358.92247 54428.51545 32542.93092 65876.42695 40788.6453 27092.14118 38770.15953 13156.0357 33702.71394 22900.41354 48043.24623 23171.71188 54533.35049 24354.93697 30823.73086 29584.11064 22328.42783 13893.4256 1624562.882 1117.861495 GSSG 306 1282.014413 1023.112294 1954805.149 2872987.14 2406944.986 2871450.537 2872002.51 4156107.429 868413.2248 917215.9902 975782.9734 1389908.741 1108001.475 1288071.632 574746.2768 469201.7548 570449.9808 659501.5279 514294.4623 309752.2214 1834907.674 1484656.017 1008570.312 871018.775 1564190.24 1122000.754 800361.0295 873285.8989 544332.4308 1000085.856 572632.3234 560098.7162 482030.4559 366592.24 710640.4593 330316.0979 620186.3003 337628.2948 988953.3603 1401809.707 1872071.07 1312557.276 954493.107 1367150.92 8451.737027 1953.23772 GSSG 179 181091.044 266007.7966 218093.1366 261837.2623 259268.6454 371008.9024 80768.93911 81529.86436 95619.71957 120414.7951 113258.5168 106531.9753 49336.08898 45690.34759 54690.76537 60213.59892 45903.16212 28253.4964 176802.0946 144181.6043 87635.7963 69126.34856 146363.2952 102030.9266 69512.35836 76644.50227 51489.33822 92891.0802 50244.47539 47074.30609 46531.74544 34436.52766 64822.946 30780.96526 56756.1754 28558.9253 93026.17689 133291.0487 176815.7397 119208.6926 83476.52264 119638.9729 632.4415951 136.5292198 NAD+ 540 2908.471055 3047.845124 19628519.95 20639717.47 19466931.75 17965846.42 21213896.79 17455495.14 19000437.83 19263670.32 19477739.34 19975455.12 21135126.21 22219359.12 11183578.61 9090535.139 13239535.84 10457342.73 10735054.13 7887685.042 18602674.41 20117541.61 19925207.67 19857776.7 18966773.52 19722145.79 11116163.51 10823105.72 10532051.22 11108122.12 12856045.38 11935613.4 3033395.195 4222338.299 3871775.315 3151150.633 4287614.849 3399350.593 11740155.12 11767457.59 11519472.35 10853114.84 11797605.08 11622117.72 13706.96214 11523.42662 NAD+ 273 3833880.913 3919070.65 3789054.059 3401480.021 4042469.869 3319935.153 3505512.165 3612957.144 3713488.237 3885847.734 4068846.236 4189912.315 2171972.243 1726849.194 2463090.898 2023813.722 2065787.848 1491451.519 3623245.189 3838952.111 3913995.234 3862792.737 3710976.001 3857804.237 2124338.611 2123509.969 2014091.299 2080414.667 2509883.089 2258980.807 615561.1218 823561.3875 716080.4091 618915.5259 853643.7267 636596.1335 2283423.387 2267472.849 2231621.564 2178740.142 2306194.026 2266789.266 3886.244441 1105.010667 NADH 408 311.1795947 476.0131185 4940206.58 7372759.002 4464921.804 5525909.975 6770292.659 5702009.418 1954713.576 3022658.217 1759728.31 2112450.032 3817699.534 2198097.95 948523.2666 1070353.502 904898.7582 946044.2297 1196065.163 511799.461 4174186.581 3290424.07 2164240.913 2685994.905 4752694.685 2861557.13 2274026.117 2771600.979 1846344.745 2727186.682 2491501.701 1772651.042 1146947.111 865477.1667 1294349.592 1041172.472 1187104.344 724320.54 1020193.191 1113305.592 955508.8888 895395.4796 910883.8503 863715.0818 247.2271843 343.281656 NADH 335 1532822.705 2231896.927 1393542.952 1715181.432 2163413.881 1787114.474 615733.918 940870.5763 534118.2266 689119.4062 1215701.193 643273.4177 272266.463 314364.2304 260165.3215 266935.5694 326448.7608 153098.3008 1267097.575 941518.6083 685271.2693 788521.7532 1377543.306 841386.9323 689520.3802 806435.2733 546763.2996 840745.3169 772000.8357 506107.8698 335909.2927 255329.8165 394928.4534 318584.3135 359390.3499 227921.0817 323804.9197 324858.023 288221.6812 231166.2644 289990.5117 257479.7425 NADPH 408 188.7234026 43.74349959 461538.4864 271528.3319 430479.1783 303831.5063 321303.1651 139688.1728 426875.9265 394105.2259 377225.7592 467886.1469 448415.625 436625.3121 391048.3049 371018.8535 416540.5739 330714.3299 443201.9778 206564.081 299992.5453 684954.0785 602324.5186 581911.2702 625122.7996 602490.6584 190497.0289 189787.5838 113297.5164 190817.549 168341.0994 159169.5371 103479.8787 116295.6329 114647.8939 86113.48213 136308.6809 75139.79767 289841.545 367827.959 275522.1888 289055.183 310306.604 260032.6343 399.1759978 207.7847837 NADPH 328 101003.3362 63660.86082 87939.47678 62923.84265 75025.10652 30068.32633 93020.42312 94918.36114 81593.34173 109487.7299 101304.254 96286.31362 88817.20962 88590.61111 90525.60762 69515.59699 91102.56734 44615.04367 67547.83626 150718.7276 133484.0885 126227.8872 134952.1191 128218.817 44134.32498 40521.84908 26662.88244 39021.33835 39424.37046 30416.20455 21602.31988 26007.9676 24609.10714 20640.60739 28731.3326 20604.19625 67784.42647 80247.86794 63434.42932 62709.15156 66062.16456 60202.15294 Coenzyme A 79 590.5202475 503.7401234 1742493.912 2730344.712 2303122.145 1747817.441 2881862.857 2503352.679 458743.4145 821772.8634 656190.0862 458767.6064 1142989.838 731025.4995 565342.7881 999956.9399 1074784.732 536691.2562 1121450.709 760749.2822 666783.8135 1084084.042 961351.4267 720384.9565 1305459.597 1023434.317 474773.7329 790078.9015 499838.7275 498231.3333 730264.3767 629823.7143 185179.0498 279147.5161 222649.3522 177281.8532 311579.6475 171656.984 544606.244 1017099.891 779935.5714 476995.4972 842842.1608 893780.7598 3292.102191 2480.740079 Coenzyme A 408 631013.5358 1041305.309 889429.4293 620763.9058 1061548.497 870987.5421 170713.5902 328481.0769 245230.2656 190360.789 417017.6132 253608.9154 204243.4747 372725.0437 395728.5923 218470.9478 380133.7809 289582.173 265977.8699 453302.7291 379224.6721 245159.9912 466202.1967 362829.4706 158162.8302 282047.1006 166193.7511 179584.1943 264141.2095 225273.4244 63774.98485 99878.08626 84851.46137 56199.2753 116557.8771 58307.02564 195977.1511 340814.4395 294360.7538 186060.9736 326693.8374 339703.1518 881.6117808 121.0329011 FAD 79 963.9715366 374.0836494 2494797.599 2468764.919 2138955.332 2336133.08 2338024.852 2299374.63 1884109.156 1474998.503 1779800.015 1846242.198 1771716.212 2077412.123 767782.4715 707489.3575 869804.9706 700777.2387 777022.3525 534580.2217 1410378.003 1477093.926 1361167.887 1364983.52 1564217.32 1364785.035 555093.3191 550237.4325 509657.5401 541653.9643 580256.0356 586925.9673 488937.5814 475804.4537 656773.5034 505038.328 528006.5082 537728.7521 693772.3644 639997.5548 643437.2073 655676.4803 696116.3286 826596.6092 1712.515589 1741.832218 FAD 408 163652.3986 162927.8243 158201.8073 171867.1323 156781.5113 155456.5017 137457.5724 98413.39616 131800.8621 132066.8949 126512.6508 148591.874 50604.25498 51871.4963 58742.71798 49946.4401 55564.3106 37567.36932 94648.6109 108600.9363 99990.43628 90849.04761 104771.1832 100447.9221 36625.94236 40695.14119 40542.58297 23371.20452 44402.94372 38562.39923 34683.91242 18132.02855 42932.29809 33742.85176 38071.62227 36813.64375 48574.62242 45140.67614 41931.13954 46013.94441 27895.69782 59449.63512 128.2169176 Formyl-CoA 79 552.2302855 628.2940457 3667.282053 3591.370821 5024.887113 5872.608616 3978.204815 1728.912857 10067.68036 8447.368769 7780.56688 8166.351515 13935.75204 10221.76974 2973.181433 6149.1504 3536.697888 8486.852788 7570.642267 7633.35482 9028.80973 5521.761288 9900.424298 5584.887899 3058.705706 11703.94483 2431.664029 4985.727169 2409.457664 2872.695901 4463.161305 4587.378732 1949.974121 2703.582518 3059.961968 2898.937928 4572.911801 3835.791706 5700.661217 6300.287434 1583.033058 7194.526864 4534.201286 8687.698227 1943.399309 1203.714603 Formyl-CoA 408 235.296294 192.8285379 810.4737961 1004.984601 488.8540485 197.3858237 211.7800606 968.4626055 967.1705849 166.2098208 647.7477829 1214.466829 190.8493655 482.5891976 148.0569483 130.0422437 172.1441778 239.6807206 512.0613126 485.3828025 340.2478278 1321.982422 392.0013464 1679.370286 296.9893214 529.0488674 314.3262276 796.1800765 538.583025 141.1329026 269.4114804 192.3919294 131.5986945 376.7457499 592.4410276 144.0795002 323.0704588 878.3650328 125.6137244 Acetyl-CoA 79 1001.196358 272.401516 2937423.883 2875669.718 3193068.306 2916616.386 3171169.347 3031958.812 854776.0522 1135926.464 919356.6955 891373.9829 1445025.473 1055859.886 933454.691 1181834.215 1751099.08 767363.7587 1396464.522 887539.1124 788037.8211 1109428.096 805924.3163 893244.8824 1099021.627 799482.7867 1228000.303 922604.1302 826297.338 1296694.742 1044797.106 1034805.032 356814.9637 320027.4013 487007.7909 343013.7517 352077.3367 430809.6571 962670.1848 916284.9348 903228.6519 899239.7981 970406.116 1047216.268 1679.656784 2311.435645 Acetyl-CoA 408 1165348.901 1121774.735 1282383.505 1101589.295 1260651.008 1167423.097 347726.4627 500829.9618 364917.0236 373139.6882 588639.4991 423555.0607 360396.9094 470504.7879 666635.9789 337802.4292 557813.5353 356028.1392 348878.0637 468716.992 335874.9715 357695.6854 430240.6702 336448.6795 526329.606 374481.038 317007.7056 473792.0951 425271.6992 393567.9794 142997.2156 119836.2997 174390.1804 133892.6024 137416.5035 167031.4554 384926.3935 372097.3561 362995.6957 366493.775 367023.0554 418433.011 128.7447901 Acetyl-CoA 461 98.83555555 872546.0449 879187.5517 961391.8162 873238.9215 943276.0682 974009.7098 266799.8271 344041.1768 279280.5889 269354.6632 442947.7653 324302.6351 277063.3562 362048.1494 513125.9278 252233.2942 438120.1599 275025.4014 251775.9975 335950.6956 253011.2547 289163.93 341653.9124 233870.6848 388389.9972 280344.8023 257981.7276 361185.5492 315948.706 286753.3114 108589.5458 97625.36791 151988.4539 101908.4855 111284.3404 124765.8516 279325.2661 274249.2611 265742.2727 278794.1916 277185.5716 308695.9224 298.9516128 278.0438234 Propionyl-CoA 408 485.8567425 432.044543 30294.28613 29419.71823 52110.71611 33295.58343 33553.677 45852.25052 3323.84505 4586.030048 7389.408645 6126.465054 5112.141425 10833.22766 6603.35594 4333.441679 18254.39448 5128.303084 6938.563554 8999.466522 4019.896449 8521.131659 5103.110903 5885.794593 8704.422594 4639.701064 8972.688489 5055.016732 2998.724285 5712.539652 6079.37972 5773.949764 2595.125799 3972.431424 4213.11174 675.2232042 1792.572889 1139.929421 12022.31338 7927.210547 17271.93913 8253.831241 17162.98036 18094.48456 584.6894626 77.87839779 Butyryl-CoA 79 560.6806247 287.9000577 115433.8114 3884.323164 1916.674078 110404.0852 2276.812449 3170.071395 16427.80706 3875.566982 2287.642306 31356.06411 2781.358194 6171.484117 97611.75269 8827.086021 24951.45015 87190.03695 20025.8397 5737.820357 12948.99799 6963.96883 2418.293492 20708.10738 3735.672817 2846.85885 10232.92642 2366.784772 2482.843253 11700.63925 1961.289955 4297.712398 4977.970077 9517.444569 3339.226343 14599.1586 5721.8664 4818.697156 34958.84221 2085.418854 3556.494208 16694.62036 2078.838783 4991.611835 854.2630963 904.0642615 Butyryl-CoA 408 46268.01304 510.2356897 861.1081056 47157.68 694.5442637 1608.015232 5762.213634 815.4358858 119.9427849 11648.7764 691.0483319 362.3693347 40810.1188 2347.983994 4966.115347 37699.24609 8758.053987 1586.773921 2257.636115 242.8721938 123.1248965 4531.045824 554.77353 506.1272764 3745.762417 393.4586425 156.6553062 4535.346123 242.5660742 266.6707251 3231.192056 478.9757258 936.9304268 3716.448837 585.035641 328.6087894 15862.40917 491.9223325 1680.19689 8018.004239 541.4935422 881.7754119 173.7632479 Methylcrotonyl-CoA 79 315.736 476.771 245592.0485 252399.2325 244377.583 231221.284 258652.2145 246149.4195 220076.2505 170479.134 220684.8535 253271.019 208713.2612 236847.634 118230.8311 68523.356 105076.5805 96867.21 84167.798 56479.6545 198539.2473 284896.7625 258364.8865 249551.05 286565.8652 225629.2125 187284.461 154976.8945 164475.1085 157937.613 179854.6665 201803.845 53157.244 59848.4375 61704.9315 55411.4275 78081.602 54415.84 60280.396 75801.4955 57812.13 68969.6755 77798.53231 71720.1975 1038.8045 636.2245 Methylcrotonyl-CoA 408 105.5768597 30057.91166 28471.41761 29765.39323 28043.69111 29363.54723 24880.88679 29548.79927 21778.08502 23418.90375 29069.67251 23480.67912 27723.11911 11671.7086 7611.519086 12049.71857 12322.25674 12441.43548 3953.517101 24163.92179 32192.04765 28063.06708 28827.91383 32342.53971 25651.21108 19968.39353 20054.50906 18357.42665 19001.05299 20238.56262 15359.06456 5442.936713 8473.036463 6539.968886 4013.926714 6738.797875 4953.609518 6974.84034 6488.959907 5557.065021 3858.849602 8828.731572 5259.706668 241.8115994 Malonyl-CoA 408 129.987486 90.90588867 51678.40114 1054642.293 929079.6152 55215.21437 1122125.751 1011027.735 26916.52153 931668.9153 700397.1914 33406.29422 1196295.998 739918.7552 28085.16637 681154.2691 792399.3425 26519.80184 869049.7209 452373.4031 38051.38946 817820.1625 628799.7422 28028.05513 888708.8026 671458.4402 102542.9587 675698.8605 439139.0795 108715.0708 661466.2045 613639.8775 9292.272085 145911.4771 49460.82047 6142.810222 168169.0665 21391.84186 27117.15362 734165.6689 599778.9678 28508.36591 704578.8961 616632.3192 943.4865452 213.8938553 Malonyl-CoA 426 23614.00819 509653.3883 497385.6856 28546.22044 579355.4636 539988.4763 14194.41475 451359.1285 354826.9406 15645.69926 597408.5601 394293.9821 14448.71284 336392.1676 395144.2502 9915.125628 451238.9147 229828.8141 14616.18426 417242.6865 310028.1775 11793.39252 450507.921 351264.1808 50485.86065 339444.699 222749.2701 52590.79398 323835.0609 297244.0672 4679.570606 70371.01173 24776.93014 3216.63794 79017.46416 8110.580908 14457.28315 381665.1042 298879.4939 12770.72108 356808.6937 308014.5097 54.87077762 Succinyl-CoA 408 129.9938125 138.4049314 44109.85748 63886.94322 59664.9332 44462.06046 62606.74167 61221.55524 634.4339007 4717.695836 3408.18855 1193.160749 3109.492835 2712.231215 9863.625165 13528.55002 22545.30512 9464.857831 12717.10824 12951.44536 1579.515351 4757.312937 5247.14362 3648.200965 3932.217289 6226.37173 3149.184513 2558.837747 1915.082911 4224.061863 2658.722896 2489.558818 1475.893457 382.3640439 836.2072863 482.01491 326.0274012 410.5137568 4178.917731 4952.290949 2864.334389 3347.112746 3789.264035 4473.528751 293.4688305 143.5638325 Octanoyl-CoA 79 336.4414388 114.2798465 1617.086108 5188.565339 4436.78533 1056.757608 6265.619087 2273.805286 8391.397239 7470.990301 12768.43726 8382.920099 6350.511807 19216.27489 758.2562909 3931.986701 5031.454472 8020.085168 7306.708903 540.3145582 5427.581172 2988.757675 9264.532283 14159.79257 3745.469702 8349.531269 4256.894628 2993.491346 2350.49525 4154.164327 7594.921207 6354.575109 6708.769192 1132.454674 1061.88832 3076.078514 3958.904333 1713.785859 2468.755681 11420.88086 6983.01787 2457.766123 2356.889285 2472.683397 254.721528 927.7613537 HMG-CoA 408 81.38325199 36983.99605 34060.49382 23599.87156 41830.47549 39483.78396 24376.06959 18298.13355 9641.186674 7027.754546 26044.72544 11364.01316 9644.611669 9216.048051 2670.554436 1370.816968 4986.297775 2928.280898 1108.933362 28085.46623 3879.054605 7916.172835 27895.59556 5037.360732 7583.796057 3285.052864 103.2214407 105.557713 3548.799934 314.0281857 911.8228702 13029.98877 7553.966908 12215.19646 11647.9933 8490.729131 13614.63749 17652.86088 7316.969541 12951.14416 19449.96252 6915.65142 10741.06978 93.46711906 177.2738992 HMG-CoA 426 15436.34274 12082.25015 9724.23343 18279.81607 20176.82732 13570.84907 10003.69216 1328.577741 2464.113262 9230.789178 6540.265861 3404.743787 4512.423624 1186.590851 208.4629916 2080.462887 729.1581652 15463.95567 2414.092034 2401.014157 14098.18288 254.7641826 5644.871393 2250.708977 96.10741584 1609.689746 103.5501792 323.4579366 5809.262418 3840.099684 4685.168092 6698.61331 3140.546138 4163.711327 7681.623888 5510.904949 6473.038738 10722.70175 2853.995664 1287.835096 89.826585 Lauroyl-CoA 408 446.4120708 334.9335952 679.6239178 568.3746751 456.9294515 1591.928181 333.0324032 246.8191706 569.2962076 466.5561883 453.5577561 623.4322407 572.2380617 116.0694337 1713.052547 229.737569 341.6443479 1142.543196 234.3333159 341.674983 348.3470515 354.035626 794.9828443 460.1834507 687.9443183 1376.70749 748.1303499 902.5390396 937.3032495 342.0263849 690.8094632 124.0075713 454.9991877 674.3677051 453.9662964 344.5888552 224.9118594 1025.732722 1247.19795 228.7595 460.3139178 919.3524843 113.6151617 454.9880936 113.0693641 111.674046 aCD 161 345.5460653 229.2055232 210.7445002 188.7602045 194.91159 399.4781692 461.3175128 213.2109673 701.3773342 189.4730559 192.0370648 240.5981198 192.4948475 392.8727018 451.4304042 341.3719612 215.7398034 774.2759006 950.7664092 413.8955596 825.7620152 269.4052437 595.1108895 737.6315909 1058.628338 383.6693454 329.54433 aCD 101 Myristoyl-CoA 408 116.2686446 222.9329426 13262.35657 5352.787582 7093.393643 15474.31426 2505.774536 9930.882706 6745.82608 1236.590182 1379.505216 9052.132572 1485.152664 2758.493996 13622.66417 1711.760156 917.6153131 11889.93848 809.8457867 684.3007878 8024.06973 5416.326204 6182.906337 7734.377823 4705.295943 2455.544862 4811.780902 803.360918 3438.396968 2407.487727 1236.043582 2048.128007 5137.991572 688.8321909 1525.8722 2414.196854 3095.27027 2175.136851 6327.826037 1490.068893 1942.485336 6239.610756 2394.420065 3794.749982 224.1556551 222.8080583 Palmitoleyl-CoA (16:1) 79 223.1994836 448.2660658 40827.17032 18016.84827 12947.73523 37910.59426 11678.97532 19410.58627 9583.828993 2003.802348 4617.607232 14429.21153 1405.39585 5564.624789 28760.67728 5407.252206 4732.022735 22312.77521 2943.472635 3967.035543 5513.746668 3358.996527 1676.055468 4943.42759 1373.653145 2523.593771 2558.110995 1370.156657 1212.598504 3455.77068 1725.188756 1605.237612 5030.889094 2322.80855 6735.102161 3977.202636 4020.21803 4391.921239 13121.30675 4066.305793 3606.258033 6557.75761 3977.88796 3973.030634 590.4807966 238.0095934 Palmitoyl-CoA (16:0) 79 118.4797025 219.3363068 59653.98131 11441.39716 17595.31563 71929.87349 10781.91468 25021.5681 13652.28909 3567.760488 2765.31074 25177.20619 1723.662871 4224.009726 47969.26226 3888.102996 5584.831867 32940.34185 1605.163448 3494.891987 45563.43584 4938.478789 4661.797774 54571.81341 4032.218594 8972.197941 11435.15797 2973.278106 2015.375627 7580.544216 2164.130673 4571.468849 7792.844044 6145.344198 9765.659462 9435.104467 4311.267133 5792.762247 36408.60051 4958.144817 8121.991085 26205.65613 6150.175591 7168.023595 970.1993065 593.2366856 Oleoyl-CoA (18:1) 79 117.2437196 111.7691085 99606.6619 81982.49022 46029.35356 111516.8291 53154.30882 87470.25615 45608.89573 18259.76048 39854.98619 73563.01693 24924.82421 43114.05499 64579.36973 29593.79617 29041.5271 65073.03726 20770.97103 19523.09735 24312.35446 12379.00536 16849.8832 22226.81913 14382.60595 20421.1304 11884.65705 5260.954397 3880.169973 8781.948103 5033.498461 5018.180628 26944.75644 18465.74539 33096.69025 19887.80052 10507.38822 16828.91865 54480.90346 12253.71994 34196.14843 50115.8691 14523.00151 25748.73598 488.8828706 448.2902027 Methylmalonic 73 14989.04686 4181.66278 4159147.775 310156.5185 5759808.948 4149034.058 328710.3749 5614066.038 221180.7017 25254.45551 115072.7175 127612.8026 10168.48672 107415.8526 199419.94 6735.622465 415642.9813 211436.711 4132.619331 251606.1003 118123.4138 13592.34797 549556.8706 429049.8862 15891.08716 522777.3051 118414.8521 15061.36533 48636.87673 165985.4338 31212.57906 92823.17132 203060.875 106197.3348 218156.9527 113144.7682 188553.6973 7703.204606 466099.9656 199995.3551 528729.2087 496464.7582 2149.833467 587649.0276 1354.058093 5512.789041 metabolite_name compound group name expected retention time retention time transition pubchem id kegg id regno Formic PAR Formic 3.72 3.72 45.0 / 45.0 284 C00058 37099 Acetic PAR Acetic 3.53 3.35 59.0 / 59.0 176 C00033 24 Propionic PAR Propionic 3 3.04 73.0 / 73.0 1032 C00163 25 Pyruvic 32 Pyruvic 2.96 2.77 87.0 / 32.0 1060 C00022 1584 Alanine NEG PAR Alanine 6.4 6.32 88.0 / 88.0 5950 C00041 37109 Butyric PAR Butyric 2.6 2.57 88.1 / 88.1 264 C00246 26 Lactic 87 Lactic 3.29 3.05 89.0 / 87.0 612 C01432 122706 Lactic 71 Lactic 3.29 3.05 89.0 / 71.0 612 C01432 122706 Malonic 59 Malonic 7.12 6.89 103.0 / 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 2.42 103.0 / 17.0 11266 C05984 1281 2-Hydroxybutyric 57 2-Hydroxybutyric 2.45 2.48 103.0 / 57.0 3-Hydroxybutyric 59 3-Hydroxybutyric 2.96 2.92 103.0 / 59.0 441 C01089 1282 Fumaric 71 Fumaric 7.63 7.48 115.0 / 71.0 444972 C00122 37095 Maleic 71 Maleic 3.32 3.24 115.0 / 71.0 444266 C01384 37118 Maleic 27 Maleic 3.32 3.23 115.0 / 27.0 444266 C01384 37118 Succinic 73 Succinic 7.06 6.87 117.0 / 73.0 1110 C00042 1966 Succinic 99 Succinic 7.06 6.87 117.0 / 99.0 1110 C00042 1966 Methylmalonic 55 Methylmalonic 6.28 6.13 117.0 / 55.0 487 C02170 2030 Cysteine PAR Cysteine 6.22 6.23 120.0 / 120.0 5862 C00097 37316 Taurine 80 Taurine 6.5 6.45 124.0 / 80.0 1123 C00245 37162 Pyroglutamic 82 Pyroglutamic 3.7 3.6 128.0 / 82.0 7405 C01879 37171 Citraconic 85 Citraconic 3.15 2.66 129.0 / 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 6.64 132.0 / 88.0 5960 C0004 37126 Aspartic 115 Aspartic 6.75 6.65 132.0 / 115.0 5960 C0004 37126 Malic 115 Malic 7.63 7.47 133.0 / 115.0 222656 C00149 37105 Malic 71 Malic 7.63 7.47 133.0 / 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 7.15 145.0 / 57.1 51 C00026 37135 Glutamic acid 102 Glutamic 6.5 6.36 146.0 / 102.1 33032 C00025 37101 Glutamic acid 128 Glutamic 6.5 6.37 146.0 / 128.0 33032 C00025 37101 Xanthine 108 Xanthine 4.36 4.32 151.0 / 108.0 1188 C00385 37186 Phenylalanine 147 Phenylalanine 3.9 3.84 164.1 / 147.0 6140 C00079 37108 Phenylalanine 72 Phenylalanine 3.9 3.84 164.1 / 103.0 6140 C00079 37108 Uric 124 Uric 5.3 5.24 167.0 / 124.0 1175 C00366 37183 Uric 96 Uric 5.3 5.24 167.0 / 96.0 1175 C00366 37183 Glycerol 2-phosphate 79 Glycerol 2-phosphate 6.51 6.75 171.0 / 79.0 2526 C02979 38172 Glycerol 2-phosphate 127 Glycerol 2-phosphate 6.51 6.53 171.0 / 127.0 2526 C02979 38172 Arginine 131 Arginine 12.7 12.96 173.1 / 131.1 6322 C00062 37289 Arginine 156 Arginine 12.7 12.96 173.1 / 156.1 6322 C00062 37289 Citrulline 131 Citrulline 7.05 7.06 174.1 / 131.1 9750 C00327 37494 Ascorbic 157 Ascorbic 7 6.58 175.0 / 157.0 54670067 C00072 42577 Ascorbic 79 Ascorbic 7 7.34 175.0 / 79.0 54670067 C00072 42577 Glucose 59 Glucose 6.4 6.27 179.1 / 59.0 5793 C00031 37084 Glucose 71 Glucose 6.4 6.26 179.1 / 71.0 5793 C00031 37084 myo-Inositol 161 myo-Inositol 7.67 7.6 179.1 / 161.1 892 C00137 49811 Mannose 59 Mannose 5.92 6.24 179.1 / 59.0 18950 C00159 37115 Mannose 95 Mannose 5.92 5.79 179.1 / 95.0 18950 C00159 37115 Mannitol 89 Mannitol 5.91 5.8 181.1 / 89.0 6251 C00392 37414 Sorbitol 71 Sorbitol 5.75 5.8 181.1 / 71.0 5780 C00794 37159 O-Phospho-L-serine 97 O-Phospho-L-serine 7.76 7.78 184.0 / 97.0 68841 C01005 37174 O-Phospho-L-serine 79 O-Phospho-L-serine 7.76 7.78 184.0 / 79.0 68841 C01005 37174 Citric 111 Citric 9.34 8.86 191.0 / 111.0 311 C00158 37071 Citric 173 Citric 9.34 8.99 191.0 / 173.0 311 C00158 37071 Myristic PAR Myristic 1.37 1.39 227.2 / 227.2 11005 C06424 36 HEPES 80 HEPES 1 4 3.76 237.1 / 80.0 23831 166279 HEPES 107 HEPES 2 4 3.81 237.1 / 107.0 23831 166279 Cystine 120 Cystine 7.3 7.23 239.0 / 120.0 67678 C00491 37127 Cystine 74 Cystine 7.3 7.23 239.0 / 74.0 67678 C00491 37127 Uridine 111 Uridine 3.73 3.73 243.1 / 111.0 6029 C00299 37190 C75 209 C75 (contaminated signal) 1.4 1.46 253.1 / 209.0 4248455 Palmitoleic PAR Palmitoleic 1.37 1.39 253.2 / 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 1.38 269.2 / 269.2 5281 C01530 39 Xanthosine 151 Xanthosine 5.3 5.01 283.1 / 151.0 64959 C01762 181421 Penicillin G 289 Penicillin G 2.61 2.77 333.1 / 289.0 5904 C05551 43291 Fructose-1,6-bisphosphate 97 Fructose-1,6-bisphosphate 6.95 6.95 339.0 / 97.0 10267 C05378 49892 Fructose-1,6-bisphosphate 177 Fructose-1,6-bisphosphate 6.95 6.96 339.0 / 177.0 10267 C05378 49892 Trehalose 59 Trehalose 7.15 7.1 341.1 / 59.0 7427 C01083 37528 Phenol Red 93 Phenol Red 1.78 1.66 353.0 / 93.0 4766 C12600 154042 Phenol Red 195 Phenol Red 1.78 1.67 353.0 / 195.0 4766 C12600 154042 Riboflavin 243 Riboflavin 3 3.06 375.1 / 243.0 493570 C00255 37156 Cholic 343 Cholic 1.75 1.59 407.3 / 343.0 221493 C00695 36243 Pemetrexed 297 Pemetrexed 5.7 5.75 426.1 / 297.0 135410875 D07472 62865 Pemetrexed 321 Pemetrexed 5.7 5.82 426.1 / 321.0 135410875 D07472 62865 Folic 311 Folic 7.88 7.79 440.1 / 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 6.1 662.1 / 540.0 5892 C00006 71883 NAD+ 273 NAD+ 6.2 6.1 662.1 / 272.9 5892 C00006 71883 NADH 408 NADH 6.12 5.95 664.1 / 408.0 439153 C00004 42581 NADH 335 NADH 6.12 5.95 664.1 / 335.0 439153 C00004 42581 NADPH 408 NADPH 8.1 8.38 744.1 / 408.0 5884 C00005 50514 NADPH 328 NADPH 8.1 8.38 744.1 / 328.0 5884 C00005 50514 Coenzyme A 79 Coenzyme A 6.46 6.35 766.1 / 79.0 87642 C00010 50040 Coenzyme A 408 Coenzyme A 6.46 6.35 766.1 / 408.0 87642 C00010 50040 FAD 79 FAD 4.8 4.76 784.1 / 79.0 643975 C00016 67574 FAD 408 FAD 4.8 4.77 784.1 / 408.0 643975 C00016 67574 Formyl-CoA 79 Formyl-CoA 6.22 6.21 794.1 / 79.0 3082032 C00798 50136 Formyl-CoA 408 Formyl-CoA 6.22 6.22 794.1 / 408.0 3082032 C00798 50136 Acetyl-CoA 79 Acetyl-CoA 5.75 5.57 808.1 / 79.0 444493 C00024 50043 Acetyl-CoA 408 Acetyl-CoA 5.75 5.57 808.1 / 408.0 444493 C00024 50043 Acetyl-CoA 461 Acetyl-CoA 5.75 5.57 808.1 / 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 4.67 836.1 / 79.0 122283 C00136 50132 Butyryl-CoA 408 Butyryl-CoA 4.95 4.63 836.1 / 408.0 122283 C00136 50132 Methylcrotonyl-CoA 79 Methylcrotonyl-CoA 6.24 6.12 848.1 / 79.0 6443760 C03345 37996 Methylcrotonyl-CoA 408 Methylcrotonyl-CoA 6.24 6.11 848.1 / 408.0 6443760 C03345 37996 Malonyl-CoA 408 Malonyl-CoA 8.1 7.96 852.1 / 408.0 644066 C00083 50143 Malonyl-CoA 426 Malonyl-CoA 8.1 7.96 852.1 / 426.0 644066 C00083 50143 Succinyl-CoA 408 Succinyl-CoA 7.63 7.6 866.1 / 408.0 92133 C00091 50056 Octanoyl-CoA 79 Octanoyl-CoA 6.91 7.2 892.2 / 79.0 445344 C01944 37587 HMG-CoA 408 HMG-CoA 7.38 7.22 910.2 / 408.0 445127 C00356 50087 HMG-CoA 426 HMG-CoA 7.38 7.23 910.2 / 426.0 445127 C00356 50087 Lauroyl-CoA 408 Lauroyl-CoA 3 2.82 948.3 / 408.0 165436 C01832 4404 aCD 161 aCD 7.45 7.27 971.3 / 161.0 444913 D08846 52254 aCD 101 aCD 7.45 971.3 / 101.0 444913 D08846 52254 Myristoyl-CoA 408 Myristoyl-CoA 3 2.81 976.3 / 408.0 11966124 C02593 37846 Palmitoleyl-CoA (16:1) 79 Palmitoleyl-CoA (16:1) 3 2.81 1002.3 / 79.0 25244394 C21072 58565 Palmitoyl-CoA (16:0) 79 Palmitoyl-CoA (16:0) 3 2.81 1004.3 / 79.0 644109 C00154 50139 Oleoyl-CoA (18:1) 79 Oleoyl-CoA (18:1) 3 2.81 1030.4 / 79.0 5497111 C00510 50146 Methylmalonic 73 Methylmalonic 6.28 6.13 117.0 / 73.0 487 C02170 2030