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 Urea 44 168816.2539 28497.16338 15546172.6 14665415.1 11449993.64 12827371.51 15015288.22 14817268.51 2132331.95 1517972.949 1140492.276 1198892.135 1077898.478 1690504.653 2231777.575 2102030.912 2339385.174 3483614.553 3268738.474 2287546.119 4763518.131 3775795.848 2792174.077 2965991.273 3154905.161 2779876.433 3279801.881 2754899.546 2535708.563 2912482.214 2601826.618 2202714.387 1234533.595 1412816.18 2255870.601 1335171.344 1708384.084 1596589.286 2330988.125 3309831.619 1975521.36 1914533.857 2657428.976 2637842.392 61580.54557 206290.2163 Ethanolamine 44 25862.87927 7396.874775 126965.2323 132324.6274 101105.2631 110097.6272 124498.5557 107187.261 292559.1514 329864.6439 359951.3607 311196.8363 340835.1206 358577.0289 145006.3997 248086.1894 186080.9396 155097.2491 218287.491 196229.7055 301090.2048 332627.0828 349425.7999 326062.402 313080.0167 345271.9255 276405.5433 273017.3402 283144.0803 254728.8883 307075.8718 417317.6913 433108.4893 533398.1717 464477.9802 540020.5105 461506.1612 103765.6002 426048.562 424180.5637 426512.4392 430768.7703 489485.1242 361173.4588 5975.231144 42000.50568 Ethanolamine 29 554.4477308 245.0137344 4845.307087 6042.732339 4758.769579 4510.74589 5263.063606 3403.88825 12485.37383 13996.08319 15936.04228 13376.71207 14811.57765 14544.65908 6608.824866 10546.73154 7783.057661 5858.095067 9117.558981 8873.400093 11978.59795 14059.51177 14371.80555 13865.13649 15671.93814 14453.91993 11338.47697 12042.21439 11688.4077 11651.26401 13548.18246 17694.20902 19964.37894 22318.87008 19969.08665 21225.01734 20500.65553 4536.000509 19047.29163 19513.50364 18910.92183 17674.2853 19940.14989 15583.35595 961.1519842 1500.784575 Glycine PAR POS 29046.10322 4314426.897 30117608.88 33423150.86 30334042.79 28944590.11 36014636.97 30429341.7 6716096.96 8212251.025 6234491.792 6234658.673 9852036.016 6859776.486 6126499.325 4445994.174 6657707.073 6064788.248 5951842.772 4168769.33 13376618.37 8496448.197 15143037.69 14197073.46 7874156.708 14578068.02 3333803.437 3968684.148 3254856.628 3173674.074 4409839.086 3333321.648 5125111.157 6120155.295 5980339.568 4972403.328 6307714.746 5263412.274 5843472.667 6244857.56 5060689.94 5459490.392 6688130.708 5600412.336 6253000.455 338356.7121 Alanine PAR POS 331279.183 9009948.75 165102537.5 153248771.4 155464090.2 154093754.2 156270845.4 152005709.6 64275611.83 57901049.4 55974641 61446879.51 71809985.9 56461846.44 41231269.64 34036822.05 35847381.53 40679881.6 41227814.9 22652557.13 92980761.58 95865609.33 89262597.94 87896025.94 101136125.7 87385303.12 15667603.82 9962822.62 14324204.09 15327586.8 12384828.73 14781255.55 7828417.453 14085585.67 9689516.661 8181350.476 14034483.79 7886153.442 44262609.77 46218131.04 36141643.28 39799970.45 46649734.05 39992736.09 10914291.53 767346.4913 Sarcosine 44 6879.956189 18284.67645 2485354.205 2828058.792 2536011.059 2220752.846 3067640.954 2452662.586 152359.401 221493.3004 153554.8345 155134.632 302257.691 156474.8092 241629.0842 256612.6063 288193.4901 331136.8741 322619.4356 204360.116 254301.9521 295325.1219 269732.8227 281101.7549 264998.6396 279366.9764 222731.3634 243637.7687 234715.7948 227216.4994 266090.2999 208135.3796 175805.3936 191169.3416 196988.128 165687.5258 196348.4532 83386.1342 86042.92256 87543.37379 170184.1869 89480.11358 91811.864 155433.8501 77218.88699 43833.57256 Sarcosine 30 3603.926018 8283.320829 67769.5432 70598.35432 69383.39049 50651.16362 83133.70885 61925.27335 1128.807852 14465.29286 18673.4986 13463.23671 13054.32156 10783.90503 17502.33386 6879.328364 6291.938956 19352.42329 5999.965073 16828.91257 19315.91446 15233.07151 9264.855304 6476.937766 4388.516574 8258.461135 16795.12375 11628.22961 15933.08722 18020.57746 19127.68626 19229.19289 17222.21632 14612.73441 19223.29612 17082.51468 15172.28926 3621.972154 13900.07536 7252.518474 4732.798641 3273.671728 3601.239567 981.0776537 16382.21446 7051.612443 GABA 87 4450.846701 2962.53228 5672230.746 4450497.068 4821028.691 5046723.111 4661075.778 4855735.368 1983982.435 2627542.785 2004584.252 2067349.56 3618782.421 2205657.694 1293473.235 1308166.765 1083653.826 1202611.25 1654346.185 883888.4644 11509259.02 23621442.65 11861818.33 12211629.63 24825320.03 12592437.66 2295888.733 2508370.256 2189407.31 2329285.563 2689531.536 2394857.157 1183628.952 3493472.165 1530633.154 1099570.843 3875097.505 1151363.104 715308.1778 1094119.629 631911.7287 717604.1734 1090972.569 722718.3577 5345.296741 6166.398937 Choline 60 1465.708449 66076224.28 11655528.42 15882373.1 14394331.54 10677602.08 15749015.31 13898149.79 13192598.16 23172858.9 18500043.86 13985699.06 25227393.53 22242082.53 4299056.666 9637390.179 6806245.266 5142851.649 7157726.06 6391034.835 6805956.498 15016937.97 9315456.711 6770983.427 18437728.95 9773418.361 5214014.89 6298961.656 6281958.493 5354222.382 4547806.84 5556673.165 2541088.888 3399079.197 3174415.82 1963379.038 4346696.33 3076270.048 6065056.182 10246402.38 6356911.825 5368632.344 10293868.9 5361982.562 67756493.72 22136.59477 Serine 60 5024.310231 16439825.41 11732963.93 8428764.628 10248722.12 11667491.63 9263332.834 11129648.43 2922967.446 2324913.858 3039298.756 2950812.123 2646352.946 3301135.698 6093152.783 3734112.622 5545928.875 7010734.11 4622702.929 3883820.455 13319300.51 8560275.987 12550374.41 12922632.27 8340429.597 12522136.24 1760347.748 1527348.478 1774299.683 1876096.024 1514905.782 1694469.09 8183703.974 10549774.2 8635264.571 8096686.302 11198621.78 8074407.208 4895772.258 5178941.205 3915024.234 4259230.244 5399998.813 3863735.442 25407762.54 12421.03517 Uracil 70 742396.8615 869198.818 666833.7959 497297.234 535504.653 393006.8035 452440.767 572866.1465 330055.516 397155.9616 637746.9975 590671.3315 580093.0753 582246.748 579647.303 600696.9155 768113.8755 1080832.57 716560.5182 1000070.023 972862.392 773824.5195 953603.127 970897.1745 767464.9804 1136410.857 807632.74 655796.9415 862207.9825 870797.2145 507840.301 986395.1555 326739.5045 393113.3963 306783.061 441448.3795 516495.3175 237093.8035 1229195.909 211859.223 1027754.639 235650.4296 681179.1825 380923.058 153820.3585 474277.468 Proline 70 1069.704394 15850586.4 36822114.17 44854458.6 35438981.11 36942997.79 46451124.68 37926679.05 30713617.6 38087824.33 27982999.81 30067121.22 47309282.71 29546809.43 21589723.25 18713540.8 20409733.41 21167452.51 21808196.05 12577216.9 44549872.88 49554335.79 44419996.05 46319375.4 50352577.44 44364543.79 15590020.96 18416186.83 12872405.52 15516708.63 20748941.82 14343876.06 6582491.017 11162509.91 8356825.54 7718179.108 10297574.91 6929842.059 27167835.21 30204404.71 25977229.6 27052733.24 32030286.24 25359198.56 14639935.37 2744.355588 Valine 72 5216.432603 81300897.61 14593014.66 11300628.42 12694548.44 14371911.86 11671843.85 14753070.21 8111003.916 6970340.83 8009435.038 7898242.914 8930825.159 8545099.55 12813498.47 10309063.47 12491318.91 14511228.28 12226817.38 7658713.406 23262367.35 17119525.9 23593026.32 22056934.7 15270953.87 23301194.16 7589593.554 7160497.74 6858540.922 7892893.399 6763534.922 6732047.418 7334248.986 10267086.91 9145247.153 8098033.577 10844360.13 7298313.229 7654863.46 5971779.105 6146298.487 6470098.212 5953517.459 5894823.816 79454814.37 4552.902943 Valine 55 1507.347071 30820708.48 4880111.881 3321851.45 3823140.111 4521723.548 3654034.726 4598690.522 2501106.681 2047636.827 2382014.684 2263050.872 2503734.583 2853001.463 4235435.333 3192195.191 3880828.104 4789064.892 3928026.604 2447848.732 7603258.277 5069235.31 7424761.507 6951809.203 4817260.99 7351686.267 2410488.8 2198625.894 2207106.16 2569040.272 2224941.757 2232642.613 2536190.919 3224183.505 3251190.65 2721585.798 3461186.522 2446481.56 2302049.468 1675357.904 1756344.399 1897567.762 1708310.361 1744916.851 32838280.9 1131.447123 Threonine 74 POS 14376.6088 54088084.96 9712164.865 8525805.598 8970284.121 10179039.32 9001053.378 9753964.525 3471874.771 3134631.616 3116532.324 3301415.062 3582738.716 3476923.28 5070751.575 3603969.312 4130570.667 5618968.096 4065822.556 2881880.597 8816782.681 6069699.844 8320911.438 8011578.757 5898218.811 8234946.415 3156439.333 3422497.169 3276458.24 3441185.715 3386828.559 3049534.923 4405868.671 5805538.47 4981351.119 4492854.242 5782314.646 4404809.454 3472234.321 3014258.496 2795647.437 2975729.821 3096792.593 2586835.807 62041010.67 37384.32374 Threonine 102 229954.6029 31483211.42 5687363.188 4821717.8 5636906.902 5707620.198 5556454.306 5525648.53 2598644.846 1900720.783 2193045.23 2056903.831 2158361.8 2255475.546 2883039.542 2319235.653 2507602.703 3392411.158 2668334.702 2026309.03 5074909.82 3521154.254 4893301.792 4876578.802 3328838.792 4797813.686 1961013.282 2165525.732 2142310.34 2267828.369 2110519.246 1947050.978 2826093.828 3339397.179 2996356.449 2876552.314 3585052.856 2499670.098 2033392.294 1801978.749 1586903.027 1965252.141 2059347.609 1820380.478 35009825.57 236608.3365 Cysteine PAR POS 10513.73597 1588856.194 237667.6025 337481.8329 162661.7662 156266.1059 318229.3268 204960.472 64710.45478 368478.5651 185625.2315 40364.77928 65578.53271 80675.74369 120482.3353 58528.82355 40103.72366 94641.98518 41011.3871 24659.88757 106471.287 553663.131 74719.0563 93129.32625 26417.46078 112012.2236 47464.30385 51182.37442 102186.2562 30119.34892 83190.24542 19020.12171 93232.94749 48807.9349 84751.28841 42444.23123 146623.2081 89361.5759 177827.8028 22471.92684 15660.48521 122863.9743 76127.05533 1928778.472 181607.713 Cysteine 76 234.2234532 223256.1641 42746.58085 57957.04565 84937.40625 49730.02949 73145.55489 86927.2637 19994.35562 18126.71321 8146.062136 13033.54168 25199.03482 45991.49566 37340.82954 7323.704516 34772.41587 39097.95212 34013.69616 24063.52738 18677.0992 27657.94792 59560.36478 32888.62813 16834.85987 95362.39713 172847.8506 41275.94084 60523.91785 28545.82933 33756.56894 18277.24295 9432.557367 6376.32838 8001.539176 19284.7619 43849.88125 21066.77862 24650.7002 13433.78144 13412.92912 24204.17425 11490.20274 4826.577186 280166.8609 5691.820034 Niaciamide 80 37330.53482 50563586.13 5919282.4 7588563.389 6354327.552 5923307.315 7822448.429 6931419.627 1549162.29 1501055.468 1653349.21 1796516.355 2141833.348 1951765.955 3446278.589 4285208.979 3175098.355 4697699.809 4017242.104 2253320.277 7010624.227 6322756.367 3439269.928 3853742.669 5965092.641 3800289.092 3055515.738 3852585.908 2634259.081 3580421.424 3001941.237 1997623.188 1643685.416 1231903.745 1742641.267 1110648.512 2564785.946 1070312.313 3531351.893 3085862.967 2357373.054 2572980.032 2603660.048 2023913.158 57745110.51 39377.80331 Niaciamide 106 1733.82803 912857.0736 89627.52462 105402.9791 105641.7961 98745.64611 102039.7974 108485.3882 19156.5526 30181.93372 24727.47508 30469.9454 19769.33964 14237.76247 30570.19513 59622.83838 42283.26134 72431.73348 58745.78826 17951.10336 120804.0883 103121.6713 28530.74685 30195.69799 81968.327 52674.64557 37300.15644 59787.27461 29889.48743 73564.71829 55541.87297 20943.90795 20599.66191 18414.59739 32756.82898 21325.67959 41597.65041 1782.593612 55392.49764 277.3443797 41274.39632 30911.87708 25947.19014 21457.82219 1074095.049 4613.949772 Thymine 84 39509.49719 177062.769 19266.88245 11287.63575 22600.10032 15858.97656 10746.93668 35182.07318 6287.588875 12722.72756 13441.7565 18594.83473 16899.52846 14725.49694 11948.48964 33594.63776 14255.18926 21673.281 16343.37149 27293.50836 20202.18988 20411.27284 30551.84598 11373.66943 31092.8896 19508.1586 13015.9715 29464.39251 32356.93362 36246.7533 18983.3063 28513.9939 13948.55234 15986.7709 11045.24852 23730.84119 32626.11446 8467.505246 25256.72184 34290.64351 26584.06486 10380.66162 29165.00482 24331.27227 183061.0767 26558.67339 Pyroglutamic 84 50887170.34 269687073.1 240891953.5 232199728.9 272043087.2 256724199.1 268851043.3 107181197.7 107429600.5 98170361.36 111460046.5 126185682.4 110774772 151674795.3 137564152.9 137473374.6 190942841.2 137102886.1 83677565.78 208614410.5 158363809.4 150465423.5 153690984.9 164669315.1 158578960.4 156177891.2 134461533.8 123060315.9 161844711.2 122887217.9 121815093.6 71951307.08 53841130.05 81832928.89 55746310.89 86976274.45 51422278.42 103538883.8 81629682.71 92555085.43 82510848.98 73496419.31 76768369.17 55007051.54 25239.66617 Citraconic 113 111254.1045 3859.4385 121062.2625 145796.1375 126076.796 104519.585 140374.374 109338.6505 174225.6875 124493.0145 288874.508 119610.527 150746.114 289626.0355 214341.348 126542.2755 137335.7225 221779.656 117800.8075 134196.988 133725.534 63085.5765 112439.6295 128149.3075 83034.6035 112699.9045 91571.1405 105127.5625 154333.3865 157736.4545 106354.7655 175526.534 185337.348 118565.925 141027.5285 196264.3115 123041.267 103492.443 87593.951 69952.0195 88523.5865 109515.0785 124806.0985 132295.3855 2802.2865 115454.0335 4-Hydroxyproline 68 7249.556297 8595.219887 90670630.13 91004673.64 81599788.53 86388635.7 96390215.64 85335783.41 32855557.69 33782412.07 29079688.57 31692468.39 38281725.19 31436075.56 63334214.99 56658615.91 53083446.91 65754995.47 63911458.19 40285737.27 64788527.73 58495760.9 61092608.22 60068892.64 56201861.8 60505212.25 30810193.6 37480174.27 28975581.26 32286663.13 39021135.19 30548916.16 38468014.4 45318576.98 40942560.85 37156681.89 50747737.39 35730804.5 27699148.35 27900476.49 23184697.65 25303905.88 27434524.03 22995203.58 17233.9058 7186.136643 Isoleucine 69 2459.294205 75446260.76 55672562.75 53626757.36 49227795.06 52191201.36 54337509.83 56464721.6 25627408.47 25342899.76 22907001.59 23906301.08 33538899.54 29023232.59 36958023.54 28209920.01 35220486.48 39937380.32 34061005.8 20560507.02 66336627.94 59780947.13 63312910.55 64073957.77 57432715.64 65409296.02 20941942.23 21039620.36 19911366.89 23487096.18 23699545.6 20971034.16 19954196.33 24545701.18 25249713.81 22196819.95 26543098.22 19767633.27 21973151.69 16151405.96 17434013.41 17026323.77 17214612.72 17116144.91 81895861.36 6389.849997 Leucine 86 2389.772835 29615119.73 87250491.89 86763041.54 76595372.95 82719722.57 87774771.94 90533461.54 40886585.37 41023901.67 13668337.53 40006344.08 55264768.91 44706336.98 21503174.19 46647813.72 58757523.38 65894698.29 17861645.59 11268426.73 111551263.5 96897976.55 40452081.86 106982558.6 94282055.96 110056928.3 9544242.474 12507528.77 10030312.48 13135743.6 39339893.23 11782237.82 11896610.04 43090581.46 11777861.35 38431583.1 47832612.87 11920357.58 12819974.08 9616002.034 12051916 30587902.14 7110436.934 10588870.43 31156548.16 6302.050211 Dimethylmalonate 101 553.0253778 1484.117063 5649.87242 1771.485108 180.0965222 1689.192155 280.5911385 2931.223232 589958.3602 70167.29821 563145.3894 387932.6669 34124.59753 592030.1299 291084.9554 36445.02816 236477.6247 652269.7869 15947.69879 154123.7798 1446782.718 33228.30812 408782.1554 520758.1197 70349.09606 551764.5355 667276.3119 108566.5519 866085.2245 1049467.91 46910.19289 603599.7556 579477.2748 37477.53214 656260.5011 356189.1598 127305.269 360390.024 836772.2705 81279.89686 443417.82 452599.6652 42307.28596 283357.5601 9839.394155 414.3420806 Asparagine 87 3499.71895 1563222.089 10942752.76 10565235.02 9636946.337 10172123.35 10917281.19 10885758.55 5751927.507 7962716.635 4792867.84 5582026.038 9626891.859 5155814.972 8339908.228 5874556.463 5938689.333 8228670.138 7112561.075 4337360.799 14906086.13 13847056.57 14946690.75 14004763.95 13736990.92 14292610.25 2861969.494 3398849.098 2768429.317 2900116.297 3433726.16 2701043.776 6168123.046 7228752.463 6734214.855 5607748.771 8725672.622 5238301.511 5425421.947 7387107.065 4219163.637 4948298.53 6523825.091 4754000.072 1678870.284 3038.276344 Ornithine 70 14995.3852 13863.66457 11432811.8 10067083.56 8235642.698 10995676.16 12137026.23 12083882.44 2574579.381 3284531.9 2719351.074 2484160.604 4373462.506 3005942.063 2628025.467 2016641.233 2208330.147 3437332.895 2235872.218 1328832.021 5276432.779 4158368.735 3761190.871 4155935.387 4075975.168 4212658.494 2474678.533 2675638.696 2246671.656 2860547.239 2605366.772 2058095.262 1180431.733 1031246.287 1262015.999 901116.8985 1551163.773 876606.2251 2139768.229 1534751.058 1388831.127 1385767.533 1548553.689 1087683.599 38140.75402 12025.26858 Adenine 119 2811.772323 23859.4215 580969.6445 440720.8033 409687.9247 549439.0953 399385.2496 566180.2162 166691.107 450222.0177 342950.7568 396355.6249 484750.4761 369589.6739 185622.0268 148152.4344 115727.9246 135980.1253 173338.8837 100075.2041 575803.9879 340047.6489 589426.5352 423546.8186 545969.1345 525044.8805 896180.9376 1222106.928 1116879.23 953643.2993 813214.0468 1432706.504 527142.3231 372539.2401 606113.0879 325305.216 515135.4719 680265.8839 217989.8235 364313.4359 326051.1309 354352.779 248871.0574 408554.1805 13683.46545 25364.44218 pABA 120 4776.53338 70465.80134 13482.22402 5306.172494 9028.210101 4053.46778 13084.56982 11221.27378 7290.481725 9110.336064 4548.202757 4355.694249 2926.677421 4520.331507 8662.100814 10036.33393 4604.890585 12635.30856 10047.93062 7024.696113 33162.14729 75065.62984 66639.8801 25204.59909 86005.6673 86190.6771 20107.74385 7426.153204 10726.54317 13974.46094 7351.177443 6191.677794 9158.00558 9718.47467 9624.381566 10202.85988 17329.85407 17081.32772 17591.26507 22425.41888 18317.7831 21276.61007 30172.79414 13669.18761 63621.80342 4241.799459 Glutamine 84 11165.01963 117370980.9 11449597.68 1645958.221 16758922.42 1679287.017 1344146.537 2921458.144 33232824.8 10297350.5 31850479 14469009.92 6808320.473 36610161.04 12279307.29 22199233.75 34511375.53 17670317.59 14631327.17 16168112.96 13112706.67 21623075.28 9391654.197 35409938.3 358904.9485 9368484.818 210268.3847 208265.4529 16434932.02 188855.7712 17584907.38 15855392.2 17226445.58 38177649.78 18422663.22 32937563.23 23407436.48 32539550.42 27800079.91 4804702.967 7455459.22 8442113.555 25958236.23 7686977.418 130550353.2 20071.99953 Glutamine 130 740.1797289 219579.3417 15827.18862 3660.32998 21942.33321 3472.747972 2749.60147 6312.046038 52580.45975 18914.60252 52923.60197 25763.18463 9357.742981 58067.41325 20938.7225 46834.27937 58768.62586 28999.15835 19100.54721 28204.58882 12894.78406 32808.89457 10951.92345 49532.0905 582.7062784 10180.25524 1448.425324 1118.992205 21440.31615 726.4567504 32030.10079 21488.99078 24707.86119 62072.4155 15807.31122 49445.14973 37294.43899 50848.58231 41154.06643 6219.347669 12516.73291 12101.5953 41070.76729 10327.93218 228357.8343 412.9096281 Lysine 84 19366.12026 53324392.35 5893934.848 4172569.464 3846766.949 5367342.947 4373750.069 5946009.303 2132599.625 2002391.202 2213466.706 1949615.89 2375628.737 2480909.564 4168710.052 3314502.193 3678469.873 4896603.389 3730507.027 2104715.604 7480499.257 4218144.303 5383949.527 5471529.896 4159918.886 5743535.633 2463372.289 2394824.103 2213369.889 2854017.485 2144842.924 2072100.777 1543024.998 1225149.089 1615234.181 1171362.692 1869681.401 1118088.022 2435838.589 1763010.383 1723775.438 1741512.526 1630758.947 1306056.207 81887929.74 97627.84863 Methionine 104 4585.688445 79125340.61 49341845.98 41193365.02 42593862.93 47774138.84 44635699.36 50794423.31 24805347.02 23986844.47 24272968.96 24539867.7 30102283.63 28339376.86 38711153 30431767.87 36157641.48 41909201.52 35699554.99 20485166.58 79355850.52 66438280.08 77925963.96 76599072.25 62938600.04 75364133.43 23614122.35 23320868.48 21353332.27 24666156.98 24362567.61 21732295.27 21962730.45 28201831.51 27630347.76 22563730.67 31029080.07 22188219.39 27870175.47 23326270.85 22244048.69 23669672.33 24995389.91 23717459.79 85240119.3 31879.65095 Methionine 61 654.7604041 35189653.47 21437069.76 17137315.27 17697971.14 20711170.12 18928178.54 21863386.13 10184481.29 9795887.195 9771939.843 10306877.06 12242037.43 11426527.37 16807214.79 12638371.89 15000976.68 17762197.51 15183957.41 8861716.264 36211134.36 29092590.55 34003410.23 33320977.66 28595614.61 35881557.85 9791617.094 9560027.36 9410488.399 10470875.16 10343870.41 9269888.587 9460659.909 11888600.21 11872183.02 9875677.451 13584305.75 9289888.946 12253920.35 10545863.82 9693887.576 10145141.14 10460035.42 9866061.86 40070688.99 10151.36306 Guanine 135 1125.16456 5931.673096 76059.41751 1029085.571 63789.52852 1040664.478 1145479.634 1372983.764 164945.4289 1633332.951 277752.6057 1559881.223 2015841.131 236845.7691 1056187.637 302226.4827 521373.095 633599.7551 897572.7561 477438.6172 2067037.964 121545.8031 2315516.812 170474.8509 2266908.845 2462033.754 991920.8635 962906.5651 115551.0225 756197.6105 104288.834 186432.6229 409840.4264 309542.8318 660551.8244 248816.6775 451546.5267 100878.5841 318432.738 1354506.79 1422061.12 1532341.949 344744.0225 1558069.539 16981.50326 180.7812971 Histidine 110 POS 19651.36753 26274868.4 224649.9424 293123.4154 334738.387 313960.394 4371211.381 4445862.933 4281293.815 6408677.065 294690.9221 4378065.517 12022282.91 13995271.12 14566274.11 15301014.34 11721595.19 11015626.38 3941821.176 4170994.59 4590145.819 4760190.819 6075561.629 4549380.7 5609171.442 6483515.257 4254581.584 6466680.002 4384111.474 3740782.332 4061889.042 5356580.837 14735.42184 Histidine 83 2312.703452 1177514.492 651815.2632 490993.4662 521502.2855 477185.1797 455938.8247 796393.0403 323191.7662 277212.0524 274101.4099 285511.7013 328290.9273 303036.2922 489433.5812 326360.6897 420262.6971 399351.4238 470004.4649 244412.7616 592457.1778 653166.0663 605222.012 1000851.169 580282.3089 618081.667 203648.8485 194679.6862 307625.9655 228033.7243 257774.705 316385.5438 275623.9161 287546.356 268424.456 389232.0258 287928.3455 251464.0279 293231.4889 216508.185 160318.4957 242955.708 187248.9002 231887.1686 2698070.534 3735.212009 Carnitine 85 300.2156636 971.9719763 6794980.639 33816477.12 9655720.876 6770380.064 34943943.31 10016301.93 6684725.205 18103318.03 8058638.456 6696591.611 23055187.76 8730317.984 3571477.504 22222250.58 8240337.334 3405206.142 30438042.33 4817304.923 6016995.049 15033434.44 7151774.143 6073832.65 15011957.55 6459610.044 4193552.915 10286243.26 3359942.26 4150104.441 12491659.29 4346264.432 1495036.624 2774026.546 1681602.656 1565178.944 2501954.904 321361.702 10129496.87 21620093.44 10242058.42 9587711.607 22609639.63 10714282.98 1871.043993 2489.61279 Carnitine 102 2094877.393 9945440.623 2844628.223 2006392.691 10279216.47 2844889.126 1880077.515 5387386.56 2426033.839 1813365.483 6846309.298 2490129.344 1058748.936 6545617.274 2375043.02 1005918.009 8910398.518 1448233.762 1789039.131 4625526.875 2095902.679 1723546.53 4488889.239 1957455.644 1280806.961 3086975.657 962456.6336 1251382.529 3547147.706 1237238.096 454440.6746 755962.4744 528051.1897 455216.4225 723448.9509 94856.94341 2921610.814 6482085.153 3001149.401 2929671.132 6580473.9 3038547.141 274.1716942 1009.840317 Pyridoxine 152 10298.3 47460748.39 7773927.867 6776173.086 5246928.333 6759668.619 7353720.705 6819315.607 2350291.855 2048009.813 2177293.2 2026833.013 2908855.547 2315401.551 2856436.149 2244020.82 1975783.148 4067157.089 2001781.637 1256821.808 6270092.907 4357368.396 3596598.783 3329787.334 4029518.077 3070228.437 2744623.361 3768551.02 2464241.265 3251316.495 3060269.293 2284669.25 1728310.611 1823578 1796128.645 1538610.1 2663315.806 1176484 3679352.26 2473631.475 2314983.205 2043164.707 2286380.249 1888293.1 48458696.27 15436.5 Pyridoxine 134 37520795.07 6193869.753 5687203.787 5156186.678 5547600.416 6830237.194 5820357.728 1950424.21 1985535 1613618.7 2136566.2 2621235.24 2341049 2382546.6 1917953.5 1575102.2 2703121.954 1736404.2 931873.3 4128118.975 3460018.687 2321859.766 2745758.155 4316721.745 2671648.02 2290723.363 2820218.014 2029016.911 3249135.326 2459666.014 1829296.485 1671830.9 1126625.8 1560626 1109606.5 1852051.7 1139841.7 2700727.193 2401841.2 2177753.5 1807411.162 2339267.9 1409781.901 38728836.09 887.2 Citrulline 70 4081.334147 63424.07119 270649.7717 285936.1677 217094.091 224387.4346 249315.1388 422517.2087 253281.323 262790.2021 216307.7119 182384.9899 227883.4113 188331.3029 94974.21283 131120.4991 151715.1826 193141.0764 229684.8003 159738.7068 424739.629 454455.6815 554526.746 337375.1301 365382.0135 321636.2467 166483.1928 168520.04 182826.3776 141961.0851 141576.3004 136315.7242 430485.1709 608531.8066 548984.8679 445751.2753 490624.9692 413791.9539 271552.8056 538947.327 270129.3502 280677.6506 404072.9358 334631.84 71563.99222 4423.961709 Citrulline 113 315.4586721 3050.398162 7191.130486 9151.325889 8915.517429 6466.546932 6217.670608 15120.26669 7766.384686 10336.28364 6946.364798 5524.937707 8014.587592 7906.155298 4125.847356 2305.65821 2952.935752 5975.599149 9121.957235 4163.061568 18176.42261 15311.44899 19485.75997 12420.71146 15092.14256 9826.685193 5008.829719 3209.050145 8275.573562 4193.905638 5469.791759 7231.050658 8501.501987 22747.98907 19007.89314 12281.02122 18461.11011 12635.01467 8988.631707 17191.63085 4725.162175 8257.010328 12386.41189 11816.94852 2728.124616 1761.836531 Tyrosine 136 5130.345007 83153131.82 35538085.81 33921513.09 36035112.62 37349460.83 37008213.82 36844592.56 22877048.86 18868294.35 21478186.83 21550340.03 27474938.71 26024181.61 37738499.11 28125532.63 28385862.81 35510926.31 33627249.6 20326662.92 48859436.68 54206984.67 65964577.82 60902684.55 51261567.88 68620989.1 22713807.37 19517216.46 17537135.22 21097593.31 21422261.04 21595118.48 18965146.32 27165749.88 21562816.99 22234839.61 24419338.46 23039242.17 14948603.53 18232328.52 17669411.07 18455410.09 19060032.35 18565661.27 92905896.92 7989.331966 Tyrosine 123 1718.894711 69397542.04 28388177.51 25362371.86 31332284.2 30153107.77 31581988.37 30964357.13 17499485.7 16477771.54 18457284.84 17051482.55 21994845.46 21005247.94 29558654.69 23139964.4 24998620.19 31316412.93 28934672.73 16644921.2 42744598.91 45435905.67 55679961.56 49971931.53 44188120.7 60242520.73 17910588.77 16861583.28 14186174.87 17238351.43 18834470.6 17629997.48 15984106.65 23218032.95 18387326.5 20441134.79 19457513.91 18563690.52 11762872.12 16313651.88 14330033 15577779.05 14982437.6 14594355.66 77267716.26 5786.481546 O-Formyl-L-carnitine 145 1415.969048 53698.44475 25164.60942 20302.99932 21860.51619 23194.81306 23622.59507 25449.70908 1384.144315 714.8436462 4313.751306 3552.243788 3778.027023 6862.492827 17879.52609 13394.21389 17157.29326 20447.41921 17284.83269 10132.63143 42472.99647 28137.26134 46193.01957 39269.56888 33126.72589 44233.22476 10370.04258 14611.29874 10662.91563 11666.52531 11101.42671 13042.09916 13071.53508 14407.23744 16250.68729 11332.75511 14897.07045 12178.87875 11499.62943 8755.336254 11659.25258 9868.691231 10951.74363 11049.13977 60233.28014 822.7417601 O-Acetyl-L-carnitine 85 505.765537 963.7296258 96303494.79 103281737.7 95440681.29 90230030.86 108926049.5 90979452 121726459.8 144640903.8 125010930 121244662.2 169428690.6 132900262.8 60995954.32 112826586.8 84729491.76 54284131.34 137768368.1 55998855.46 30619924.44 44549848.17 33581854.96 32271968.46 42763961.52 34224722.1 45678541.02 44752525.45 46913702.39 44879868.32 48228392 60727009.9 27390265.69 27658679.06 30701161.36 27074256.71 27737821.33 3194625.24 72979491.55 56763587.71 68371216.99 68037953.98 58662006.03 74765246.16 1733.496191 2378.931811 O-Acetyl-L-carnitine 145 194.3539222 1847183.93 2024893.245 1849856.543 1653534.682 2081013.583 1717820.303 2340784.19 2970516.584 2482539.917 2325960.391 3584094.632 2705397.213 1105763.631 2168097.729 1534242.989 992565.8347 2761419.185 1036544.605 565388.0732 802814.2229 616389.2822 601042.4128 786812.7539 613420.8159 871271.4912 814264.591 839218.779 807922.0407 888002.3722 1177242.111 493717.957 501385.0477 540194.8077 501335.2289 486013.4249 54131.33261 1336945.709 1013538.341 1290653.965 1250689.493 1095339.341 1369540.867 294.0088933 Tryptophan 146 1223.32517 42501188.69 19045171.32 15872816.02 15970298.33 18571544.35 16482400.91 20038140.41 2269301.415 526890.8436 2333872.171 2240594.421 760445.9336 2778271.762 14765956.66 11221250 13158084.87 15206056.4 14020297.51 7762972.202 35536822.06 24661769.77 33368967.31 32448286.46 21873699.67 33650885.75 8136923.545 8067888.483 8091876.88 8607698.592 7691696.833 7964215.73 8649243.664 11123919.78 11082419.25 8976256.685 11737305.76 8227768.592 9426429.481 7821682.959 7632070.539 8013190.368 7697595.408 7800400.67 44582329.51 8688.463948 Tryptophan 118 118.8569617 14289475.63 6416620.539 5179998.584 5338241.932 6044327.83 5307779.868 6431222.517 799477.4356 185405.967 803304.8383 763613.3452 259009.2586 874604.7967 4979103.699 3637957.966 4294523.337 5225174.174 4549228.158 2600270.095 11913304.67 8065458.729 10965353.9 10659130.44 7379458.275 11228097.19 2736227.371 2629802.647 2637494.958 2927975.379 2696755.229 2685412.89 3037022.947 3671739.788 3697465.37 2967089.183 4083011.346 2793338.429 3269912.528 2556348.75 2617068.768 2578011.262 2522835.457 2600239.773 15597600.99 514.8077138 O-Propionyl-L-carnitine 85 2101.64682 5941.35179 13158229.27 25283409.35 18505593.53 12468017.81 26586601.69 17800432.47 7172794.598 12188966.48 8309255.922 7284744.55 14409013.76 10024228.05 6703514.441 23081216.34 13270907.57 6439128.8 28872357.75 7743415.504 2552644.708 10559372.82 3884768.527 2532306.612 10046211.59 3915628.65 6418389.402 13367624.15 5846737.097 6087987.613 15452051.05 6980262.032 534136.7729 1248014.289 606114.9796 448808.7791 1226515.048 481124.3512 15592306.15 23238128.18 15456119.07 14175732.81 24648285.4 15181195.57 2948.74558 2430.928246 Pantothenic 202 234796.7038 11944238.91 9327853.956 8165908.05 8894258.779 8526511.323 8149336.281 8389207.735 3528024.607 3312277.744 3022167.918 3401450.909 3927602.844 3411233.973 3743541.434 3981788.672 3770608.945 3451995.353 5298832.132 2416063.785 3706752.98 3107820.966 2917834.967 3480599.425 3042691.445 3071373.381 2276357.586 2532842.935 2398538.236 2485624.189 2849534.351 2287313.843 1383588.317 1572396.418 1558763.677 1400691.132 1615211.828 1299347.289 3279324.465 2738604.59 2773365.661 2821927.862 3267680.833 2873508.205 12900277.36 234111.3098 Cerulenin 207 174907.2343 868393.7415 166367.1966 169843.5984 116147.3677 120944.239 128663.2456 85415.01924 134428.6257 131409.8036 301494.8395 100298.8368 155758.3185 116563.3434 164948.184 116905.1392 115059.8521 86530.22184 87433.58426 134434.4963 124098.7983 93459.63562 135567.89 134450.1087 157782.8746 137668.9619 85346.55061 107917.9819 131924.2749 138069.3578 161773.0543 88289.85208 123896.3741 199132.8601 165925.1946 163283.1123 184853.0964 164885.4236 107483.1138 178367.0088 92456.31938 70084.09548 47161.81801 75189.80847 1050063.88 220235.215 Cerulenin 89 1571734.26 92885.93466 1925364.451 2141985.832 1441384.623 1370425.313 1674809.924 914081.9941 1975596.493 1600707.067 3676287.816 1268474.466 1701188.223 1561072.581 2267381.489 1454379.203 1450222.302 1065934.324 1015409.192 1695764.964 1372942.759 1372890.174 1550566.864 1614105.187 1684516.147 1496876.293 1012616.001 1013285.569 1702974.312 1669258.776 1741989.234 1080212.053 1587763.085 2251287.2 1860779.144 1737621.816 2011963.644 1877045.918 985655.8807 1938032.136 1176122.166 841164.0405 700865.9875 858813.4362 102007.5337 1828024.599 O-Butyryl-L-carnitine 85 30722.54376 5714.610275 15440124.4 592935.4599 619498.1783 14574740.85 635430.886 739513.8762 14129197.75 1290326.938 778671.0547 13978434.29 1450503.335 937009.2892 29268713.3 8831420.133 2529823.778 26896719.38 12198921.1 1344427.588 4015686.672 425101.0207 273113.1165 4092072.311 387480.3433 270568.9816 2773345.296 153607.8369 69189.53965 2754106.438 124725.6157 74048.40422 477031.8225 352993.4104 214381.6581 422843.3529 351496.5733 184197.8078 7493098.421 785403.3911 568578.3074 6482020.047 870293.3432 548063.994 3433.92089 36619.4219 Thymidine 127 3976.204041 645889.4294 36039.29813 28644.81892 24793.69413 35288.42844 28816.32193 28747.10862 10469.19249 12698.00447 11678.60702 10288.77376 12504.71858 10535.63221 15449.59833 16758.45764 23737.8926 17715.8631 18276.08624 10856.33321 5385.887253 10320.78728 6727.658567 5597.237883 8877.932637 6636.405791 16214.31953 25175.37305 21462.97607 22284.20738 15748.64246 15482.19179 7541.301673 10278.52928 10683.94812 7941.705695 11123.9503 10880.35803 30493.62841 28245.10554 26113.13299 23109.51973 25445.42876 22283.08657 799280.1781 2877.618387 Cytidine 112 1152.308118 1704970.911 2081414.444 1237962.768 2142790.304 2080902.581 2317280.189 675025.5756 930008.4476 824729.6718 881088.4443 1179176.624 893647.7164 845007.9645 788331.6423 964422.7072 1018058.756 981324.5528 570471.6078 605779.5603 116598.7981 387683.4404 136630.2524 493397.0404 494387.5828 846802.51 1320822.226 1189215.804 907582.3754 1246261.323 1139610.046 705551.5008 614620.0602 1006726.076 817776.9176 630941.5587 979816.9764 680849.0997 764505.5962 819778.6585 729576.8142 699167.8457 834634.3613 4799.467797 Biotin 227 15059.50283 135162.3272 6456893.9 6671685.743 5967966.36 6216780.363 6571987.402 6438710.279 1318431.79 1432488.916 1113041.061 1199771.102 1529534.488 1217676.191 2298327.81 3918871.195 2541062.724 2106891.638 4570239.403 1499966.266 2162026.057 1908539.093 1634140.434 1783039.121 1917061.786 1805533.614 993727.3469 1165952.678 1061381.781 1128208.476 1254840.263 1122700.812 743336.2441 865849.6949 949933.5444 718764.9181 961125.7435 673573.3104 1400222.002 1310560.127 1311653.679 1191109.635 1385487.827 1300143.505 167466.3142 27029.40962 O-Valeryl-L-carnitine 85 1406427.133 50176.23836 3869082.269 2691137.288 3377987.736 3001546.232 2715184.043 3418428.944 4929017.244 12367369.92 6812898.678 5488608.355 12568116 8415640.153 11175190.72 35690020.23 8931658.261 11024490.87 46697977.6 4930872.53 1372915.812 1552399.825 1072997.342 1378859.558 1335446.594 889849.6347 1871629.393 2421950.244 2217235.455 2016437.089 2663308.001 1866446.543 1778238.682 3005948.472 2026470.984 1755361.565 2627250.822 1547575.608 11633715.33 18026883.1 9309680.735 10704475.95 18981000.84 10039598.59 47851.9057 1530669.89 O-Caproyl-L-carnitine 85 343.3886564 6169.030184 572931.9147 243643.2606 401762.4591 526622.3728 474877.1549 402594.2297 193425.8526 221243.7232 216335.4775 326091.6078 238190.5706 280129.7 536956.2778 406990.278 367203.4565 530115.9386 484174.9782 215556.4792 223420.2205 83857.097 87282.59164 174105.1024 147714.3989 66161.81679 149622.5593 71663.38871 60379.9823 81205.58599 115562.3302 95251.83489 28516.13597 24144.89683 32891.40233 23782.29576 34627.91218 15497.11511 122398.8534 101443.7852 72725.00931 74761.12145 91361.82742 96748.1574 7203.622432 1071.056581 Thiamine 122 771.7372623 33026964.52 14789754.59 16643295.94 11618271.14 12396644.52 17711491.07 13517091.39 2572094.594 2820411.48 2698947.022 2072105.135 3319157.221 3051575.093 3261225.379 4226048.775 1782715.34 4409235.083 4755379.357 1878693.179 4700185.314 4327212.735 3246672.566 2992624.004 3856027.959 3512136.391 7353758.232 7490036.94 6610110.858 7646247.011 8457509.698 7160755.49 2873653.248 3458835.362 3379377.923 2647193.211 4100653.94 2518184.022 2845063.302 2544646.522 2211722.841 1981419.927 2624266.994 2105755.861 34484237.94 4432.528348 Inosine 137 493.1478753 49994.7513 494761.0845 593065.4138 668531.2358 505217.8088 592740.9465 723117.5118 336187.7393 382036.9814 317882.4306 293860.0291 420648.1685 369862.1763 128997.4618 252491.4115 184766.3848 122548.6755 287286.8686 132868.816 185016.2714 227941.0661 189113.2081 179554.3764 214265.4646 187374.3713 560470.693 670617.0065 991265.5758 853448.0641 774004.5216 929216.9724 477119.3749 554293.9994 643099.5377 567763.8533 526804.1665 458488.5152 3701963.897 5667876.797 3403689.669 3041520.978 6061037.211 3957356.837 40142.97748 434.8234636 O-Enanthyl-L-carnitine 85 280536.773 3849.003264 427539.6329 94813.58798 135051.1257 147538.3251 170096.3463 95290.21483 93574.7023 405957.1386 24612.39431 131383.345 46159.98927 120543.9346 71207.78901 158879.7293 226011.3667 89668.02968 64486.64872 63467.27745 134195.7035 111927.5145 95421.32388 192712.1705 80205.34044 76450.19175 79163.65699 36618.73603 226576.0848 163969.2823 93012.25245 73836.36568 93337.19007 387064.6018 238025.5456 116057.4734 119955.4525 125130.3439 324509.9659 154006.0653 61785.32422 455654.2057 127052.626 149606.5991 5870.85251 275054.0345 Guanosine 152 1452.517241 17222.37108 611176.9639 512849.0006 620808.7491 747009.1794 459592.0424 812105.7054 312172.7159 238917.0644 314256.1197 299892.0219 269669.8069 352510.7798 113117.5633 113105.9924 102811.4146 86359.62317 128346.5231 84534.28454 67549.63135 61965.49296 67341.46705 52133.4364 70518.8466 76752.43348 353225.8681 764172.4732 583527.734 412631.5161 742079.7343 803512.4973 143939.7322 271693.5062 169129.5626 302417.0224 201853.5933 451555.8378 2886785.328 5729683.222 3073184.34 3853797.128 6561251.553 4920236.842 5334.367393 2490.692927 O-Caprylyl-L-carnitine 85 25781.239 118712.7915 111667.0375 62290.6165 42264.4105 62639.7315 63524.15 29225.74543 51250.89731 52701.5385 64680.43347 92052.8405 36644.07488 85308.982 61679.46334 82728.50405 70841.88795 112677.017 38231.62562 29995.30347 60308.5715 58447.10703 45419.44472 40737.89236 30113.9875 40913.597 40764.7435 28779.0962 78217.486 52846.50865 56072.4565 46048.9065 43267.3474 34778.13589 21842.6455 72727.6815 16136.9485 48033.5275 78240.071 36217.36 51239.871 53322.73799 38558.60122 50298.98189 118698.738 24928.91877 O-Pelargonyl-L-carnitine 85 2668.166341 8523.912506 9788.747486 14511.59203 10010.00358 9203.988493 14404.29876 17136.16113 9692.078027 14982.86353 8934.012707 11804.66475 11369.35112 14941.22634 7026.857201 15542.41578 9197.98008 7433.311054 18395.87363 13006.64507 4815.579606 4809.08503 6079.272347 4951.314084 4446.429773 3385.726785 5713.844568 4795.672816 14746.36155 12753.22552 9187.627179 1986.647677 8348.963401 6411.809138 11483.17816 3888.895826 6249.329163 18248.71196 6341.177807 3879.837991 4026.111592 6829.20523 5577.218926 7788.17246 16198.56006 1487.908983 GSH 76 12461.26968 30937.63002 137530832.3 125685049.9 145119352.8 138934307.8 136795554.7 142089615.1 120594804.4 94502941.1 120729433.5 130842188.7 111951273.9 131658533.2 111739777 95590413.34 107527372.2 110940326.7 114123853.2 76810017.53 133638841.4 178579884.7 139927615.3 139434557.5 180460244.5 142222972.8 109011072.6 109287834.7 107416217.1 113068380.3 120193375.7 116164070.5 72036067.15 81176259.96 85047081.85 74596668.86 81546564.07 74460413.51 76164758.58 80719184.98 77372296.38 77443707.95 79018317.35 77792585.81 524148.459 85982.40894 GSH 290 8655.053098 94337.91298 8535240.745 7559229.198 9035276.152 8379557.934 8246773.086 9063988.934 7379488.199 5219409.002 6989586.603 7896819.616 6305721.055 7776106.27 6426823.443 5238933.686 6033769.535 6161052.383 6551114.284 3948510.511 8186043.253 12274926.82 8411534.645 8648825.853 12391087.65 8681703.019 6081345.963 6145439.645 6181307.618 6546989.102 6685776.886 6586605.57 3805883.982 4246489.226 4496436.012 3897505.492 4251899.841 3776302.789 4032556.354 4009476.081 3999860.627 3884649.659 3979887.942 4095281.316 182180.283 10780.44393 O-Capryl-L-carnitine 85 2512.369943 7226.342652 37238.51077 33843.56688 13703.31015 28822.57076 12624.40704 11845.18706 44727.58115 22161.89939 23951.07839 44317.71178 18772.81849 30821.88835 52890.21779 31781.00012 21825.0514 72592.1724 27920.21032 15622.39263 19465.68547 13800.12764 12207.16382 24847.88605 21948.5696 12454.96563 26084.30537 15131.8749 14360.43466 33859.06716 21980.8049 16029.10481 19753.31595 10020.24777 13034.22043 19604.1012 18536.87924 23590.7865 35916.54417 23819.30178 11786.35592 33474.38231 29973.40618 24518.66026 14323.10455 2734.624529 O-Undecyloyl-L-carnitine 85 1669.972927 1489.299045 18038.40199 12836.2586 15437.78247 13917.30495 9844.219493 14110.17844 5908.806138 9633.83141 9016.004356 10084.07288 10286.19399 12876.32146 5103.904169 5575.666475 3569.141687 5275.960611 6554.543332 5757.333435 9237.899859 7037.867774 22892.75814 6989.216643 7403.909992 11068.47116 5614.933702 7908.595263 7705.70283 7955.959128 4805.034402 3456.695275 7662.166849 11188.20154 11174.52716 4712.353801 6328.16823 7143.146445 5349.503905 4565.815837 7680.435038 12789.96956 6866.295536 7208.968317 3492.59986 1101.823231 Penicillin G 289 POS 1325.135225 2902.333402 36458015.94 30302737.56 23975575.68 33080345.85 33197467.59 31953651.25 7171820.695 6067308.554 4292843.606 4212366.138 5409322.195 5764646.18 11228937.23 11231368.79 7383964.262 16030573.96 7923149.617 4491886.587 25976124.9 17654766.92 7907122.19 10973005.9 14214104.75 10202438.45 11894586.05 12818016.16 9597057.099 14981810.24 10702711.29 6658959.656 8327854.685 4176787.84 7917107.707 5142710.972 10893488.83 4001584.55 12800776.68 6387280.654 6343960.668 6543221.632 5321873.708 3681319.711 4355.526297 4777.359881 Fasnall 218 2764.443633 877.4494486 2016.939534 1768.899665 1492.92492 863.0661183 1695.985155 1258.422644 1415.364801 607.65928 2207.717212 1988.243291 628.556503 605.3799927 806.4457378 649.1244877 806.0109125 862.6792342 1287.883725 598.0329451 1022.180195 1446.708137 421.3114521 1201.829006 642.6003587 406.3939863 1281.416546 649.9103121 796.3917548 741.2448658 980.3004039 619.7055178 2181.285176 626.8467526 806.4719617 891.0620888 1281.656385 1052.801194 1005.72808 783.4926753 371.902728 1407.982556 214.0961062 1239.692021 694.0125345 771.0710478 O-Lauroleoyl-L-carnitine 85 1449.619586 3225.554144 12126.85332 12187.6324 11815.60055 13193.01417 6635.907895 4091.877343 23383.2678 13061.67077 11774.35514 31602.69862 8257.902832 10246.04376 49417.85567 13446.05067 17712.68465 44494.07706 11960.42323 10556.07194 9789.192384 5310.415669 5547.624724 7162.129642 6870.52404 5300.097215 16686.70375 5461.163845 2481.917183 7624.065327 8614.261736 7780.146836 7974.591237 4723.782893 7461.366903 4087.771364 8806.956172 2139.534865 20210.59131 8991.493653 12440.712 16764.68496 9812.082656 8508.926927 2429.601535 1989.764335 O-Lauroyl-L-carnitine 85 1936.004129 880.7939325 30665.41631 8890.664113 10681.30248 31804.00673 8159.820909 9492.295594 86997.244 7522.240848 11691.95655 86000.73817 10750.68528 12283.13639 169110.6345 11405.72039 11801.6872 188627.021 13181.35392 11167.04493 10671.64622 1690.791683 3389.260106 13493.98238 3809.511238 5795.761541 17502.4582 10066.69144 8433.33574 12435.36652 7419.909653 10189.53919 8395.107817 7580.0738 9361.221225 10841.30055 10586.30566 9182.225113 91748.14501 15974.20345 17652.88263 75704.84463 16445.31841 20532.10833 1876.40225 1734.407192 O-Tridecyloyl-L-carnitine 85 1198.294215 868.0911452 22042.54759 23449.84218 15504.91962 21869.74844 16375.75362 18812.73861 29785.74328 10009.82219 12533.04827 21953.70697 12275.9501 7956.941969 12422.57547 11531.71626 9083.330922 12921.65167 7544.032898 8200.729192 7765.085334 15438.37607 9740.919424 8738.766646 12850.17812 10387.90542 11529.2151 10016.96919 8689.636467 10937.07412 8584.274546 8183.977769 14485.88929 7990.525147 9995.92596 12102.14025 15443.31183 8240.269065 21273.89333 11585.99647 11164.85889 18773.42748 12563.00833 13675.60679 1280.673733 1352.12542 O-Myristoleoyl-L-carnitine 85 1486.349861 4089.509381 23534.67736 26384.23907 13963.35405 29858.39383 21581.1588 20163.39012 116228.778 16855.0298 33109.92232 117241.3341 18593.40396 52235.77235 318689.5677 43202.54581 37862.55607 277335.9999 40583.05759 24980.69511 19375.6441 25140.24579 15161.0522 19659.7201 23571.17247 9968.894701 44620.51035 28891.07039 32552.84281 25744.99151 32008.65202 28946.5106 21377.65135 20486.40889 25109.44608 39505.92792 22421.32911 45120.55916 125735.9638 62790.80173 69377.73651 144783.8322 88580.48992 80056.51095 5283.303307 256.7760386 O-Myristoyl-L-carnitine 85 1622.117118 2028.933434 74959.5773 38821.75404 31742.76196 69183.02682 31720.32256 40098.73156 173870.7339 12579.64084 15120.71352 203620.7686 14037.9573 19472.57788 1358966.778 49160.71899 51682.28285 1092130.33 61094.16729 44313.55066 208903.5801 13110.80693 10655.19091 273995.7665 15750.7527 17060.92662 53381.18372 30724.1494 41862.61002 51678.16134 33164.01941 52307.77001 68475.9285 68769.38535 59590.03805 64093.00234 71255.4983 55474.5225 341682.2711 87947.33313 91477.83384 321629.0431 81115.92396 95755.27753 2342.373985 1129.111036 TVB-3166 116 4638.834061 577.1511558 10644.46221 9346.5802 6923.028192 3741.419795 2010.258208 3908.58621 11826.69444 4223.147036 6948.864341 4191.614824 5724.171218 3958.232512 4188.315199 1991.53892 3607.063665 9325.129527 4358.871916 3409.503679 3539.788298 3339.545074 4011.510294 4753.653316 3956.721304 3241.932179 8992.998129 5113.669864 9727.557537 7713.364588 3764.393619 5117.905425 12877.17987 3810.442735 4793.150176 8225.509498 3479.122787 1643.011727 2643.065053 4840.5901 4429.570113 3368.326865 6391.163119 2851.688672 659.9413879 2457.643454 TVB-3166 342 164.1418498 392.760487 1016.633485 378.0778481 319.0960344 217.2818388 416.938829 190.0307097 162.2904073 312.6955165 806.2239534 191.490479 215.9916428 388.9010901 162.6645582 775.8053798 403.8482621 827.4125822 322.4292858 188.9095824 408.1172792 202.1582495 1007.882703 378.8415822 812.7454876 1581.554822 603.4859815 330.6138337 488.2818388 203.2237134 187.8294523 324.5421563 202.5238908 O-Pentadecyloyl-L-carnitine 85 910.2063077 543.1756668 32890.19622 16802.18721 16424.69056 21657.29916 15669.47048 15628.77181 31643.04144 12786.71419 13206.94496 25558.42146 11439.09889 10473.58251 38280.84585 18695.91123 12999.71484 32928.05902 14928.09473 10080.32093 30614.58483 13858.53157 14246.17258 26238.68442 5949.298281 11637.43404 20724.88268 16200.64598 20874.37871 25849.86338 15138.38641 19358.06123 24184.12734 26727.29024 30726.14304 27929.18744 20792.82749 32931.00111 41570.28383 23516.75204 21677.55317 38897.63348 24034.11569 25546.28518 868.6093189 1568.962296 Rotenone 213 1399.734692 860.8655558 3141.080632 1849.322999 1950.77689 1928.487255 2058.151824 2052.240538 1696.312581 820.421446 2092.724969 1732.233177 2044.284868 2155.897359 934.2976295 1429.650068 2048.766213 2149.488644 2683.834917 2620.443266 720.4126424 2443.94446 600.999952 2619.942328 1914.043102 1234.401137 2108.043197 801.6624766 4520.384106 1950.874907 1781.303062 2383.318381 1345.798171 2464.848742 1393.203554 1319.057535 1402.648868 970.0906096 726.1334941 2596.632044 1452.21476 3770.722507 917.3059775 1688.073824 2238.022434 2297.080667 O-Palmitoleoyl-L-carnitine 85 1105.45669 1026.947717 34890.89032 15689.14044 12166.30523 37316.08794 10248.38795 14216.03671 73496.84787 5203.518033 16389.28483 78987.56188 6311.465584 12456.62639 899165.1948 91164.19403 59562.43501 778733.4204 125775.7993 41795.86279 58684.89059 4143.314144 10787.14162 62023.32539 5212.172115 6297.556125 19382.03589 7372.423577 20369.01649 16720.53848 15539.10965 15080.82476 37348.22347 38086.86101 37473.95907 34200.49082 37759.67067 33459.69093 225901.6381 80439.70361 78003.65363 186411.4351 86745.45842 67558.56089 725.9721056 538.8786403 O-Palmitoyl-L-carnitine 85 743.2385607 1336.041693 110295.6841 69259.11426 64256.34675 112458.8881 72833.07421 61428.18539 152264.0744 31132.64963 9562.07702 153237.0805 25509.09498 27039.29264 2026769.597 247869.6016 191311.8271 1820522.235 255088.3057 144021.8035 611152.4579 29300.164 27145.37816 682061.0895 25734.77616 19805.90374 158564.4127 86958.0884 124285.0983 135084.3554 108096.9292 106201.4444 262360.4951 243951.5526 247272.4018 267427.0655 253350.785 240084.7551 868475.1103 371998.9589 381439.3513 879657.2735 419203.3408 313224.0655 1408.970068 1337.423182 O-Acyl(17:1)-L-carnitine 85 1140.138473 1138.153476 10304.14909 7106.824739 3720.451717 5437.125353 7108.179567 9987.035422 14263.75563 4308.714258 5924.195588 18475.8152 6835.697277 7049.206566 25558.574 10335.31927 10904.25093 28721.53132 7969.506239 7458.387976 14339.48412 4670.640684 8045.393578 15025.58682 5851.208515 8501.803331 9691.613784 5708.849426 9817.139446 5634.344572 6189.74586 6449.389985 13499.54833 9448.21635 8913.460324 14815.25585 9431.485508 13520.1224 29428.98776 11253.98607 12435.29857 29767.9087 19707.504 15640.69786 833.4095993 744.2581431 O-Margaroyl-L-carnitine 85 1054.473272 1311.55574 12756.35587 16552.96094 6854.899209 13837.80139 12969.56263 6963.28048 23223.39962 8024.135027 13150.64225 18409.2884 5871.247086 9391.126664 42723.86857 18713.03065 9740.759427 45535.52126 32011.76573 20501.30526 32618.53796 14783.78608 9176.042099 15350.70564 8031.208706 10958.66807 29305.89581 22706.54111 3183.398118 15026.48034 15887.97222 22130.76886 43828.12627 47001.09526 44135.66568 2219.924528 32162.59482 26756.9893 52192.97304 45885.13796 44289.71487 56388.62015 42290.24143 40882.37746 492.0838282 463.4887138 O-Oleoyl-L-carnitine 85 514.5647111 1063.269652 52516.94155 26957.60574 28966.67811 58781.45225 38407.31259 41140.16901 251665.8128 42775.91593 39244.40752 289723.9417 44264.39076 52042.53081 1475448.334 575587.8566 310925.4244 1315385.214 686955.3259 227893.9482 161435.1853 24324.15012 10925.6431 187747.1517 5129.500576 15606.69035 87038.37867 61384.41611 61056.18953 78120.05457 58113.63828 65813.22093 152136.1174 172355.6912 189711.5166 172528.0754 173869.6892 160647.8781 992290.9199 458154.635 412252.8363 956673.5087 525753.0854 404240.6437 1161.436617 718.2247543 ADP 136 18526.57259 21164.529 22605860.94 25147941.47 22619454.22 26591771.07 24599924.41 25611332.28 15702170.63 13946083.75 13058002.2 14703326.8 14708981.42 13651818.22 11397368.67 11957486.07 11967645.4 10495061.83 12368017.75 8839992.95 14652695.03 14465421.7 14055008.09 13824287.64 17209352.61 14700326.22 8588579.065 8861976.061 7885134.35 8775421.101 11726402.16 8615375.278 4979247.905 5928268.022 5908899.001 4551324.354 6115327.119 4198582.945 11026884.72 11550297.83 10736032.71 10608363.2 8799121.742 10994342.21 189137.0027 184127.3401 ADP 97 939545.6192 981389.8532 934222.8133 971672.2019 938347.1913 965473.1556 569619.1411 447365.164 480345.7723 581498.062 503731.1498 527550.474 424265.3443 508554.2742 450422.1347 411075.7647 464662.318 352305.6284 568797.7852 561739.1873 525126.7282 566505.661 653377.9248 613385.8363 356138.8044 396337.4754 331052.1106 338810.2033 487916.0376 347602.129 204304.5081 228669.8097 244523.573 191905.0752 225808.4759 160649.8446 426843.9615 441483.0974 393501.2054 424652.3788 397735.5562 407691.5644 5300.883009 2609.171463 O-Stearoyl-L-carnitine 85 704.4457949 607.9106205 36399.43537 71819.55735 59173.48602 76661.58947 68148.57406 61170.33949 52059.56384 23881.35221 26193.92429 57090.64972 24425.43414 30730.19998 346329.705 220089.8538 183519.858 330949.4992 303418.2813 154598.8305 79090.13359 29890.68493 8492.700724 78461.70847 16371.98524 14333.07633 203108.5743 142695.8043 159755.5313 171106.4625 153336.7679 141976.6674 198276.7828 219071.3512 230703.0428 162864.7307 225637.6763 174973.2813 322228.713 211371.3008 211295.2378 317509.1686 195123.0878 168990.8275 419.0469089 825.9970433 GSK2194069 344 386.5618551 514.3561566 213.8962923 5796095.675 6111796.356 208.5296146 6057241.924 7901759.521 315.7912781 2921483.444 4045305.344 321.3877672 4237480.753 4387400.136 319.603055 3791271.884 3494204.353 487.0022276 4343913.836 2947147.906 478.0881449 5174709.611 3979598.282 806.4404266 6034982.812 5289767.147 585.6988512 2004973.009 2161419.324 434.8262789 2091928.061 2364155.175 322.3606022 2155349.022 1913080.351 201.6112885 1831381.001 1487025.135 438.5489299 2882888.721 2913793.513 200.7955903 3625765.93 2648112.895 202.9845323 317.7812309 VY-3-135 412 1959.293896 1949.05694 24426.88835 54833.92878 78873.29143 65270.47606 25785.35421 11138.17972 59069.65467 67845.32673 36881.80498 52912.6278 14985.8039 53731.96222 17857.13984 32977.68496 18853.4808 28262.16439 27352.98851 16807.54401 94833.89044 24560.53422 53758.14113 78746.89648 22895.98691 21551.45698 110406.6846 26009.72606 39270.92415 86605.15989 50721.19939 43609.88048 115226.6147 88492.05445 95529.10083 115585.6664 105256.2914 14886.13036 107225.0439 87538.79097 113448.1704 112385.6727 84771.96901 53138.47227 2558.441806 4156.391574 VY-3-135 355 608.3381317 690.6835898 1339.246445 2300.197889 1133.392163 794.3481422 2618.264282 3321.286303 833.9838185 556.5680305 1572.827261 1005.752368 1552.243061 637.5405185 593.1135932 215.001831 800.2620969 1186.163318 5803.806066 574.625412 1118.592137 996.7245011 2206.283984 390.1425997 3663.086196 1048.089784 1520.110724 2223.707675 1142.979782 1132.917049 982.3863361 1570.428286 3192.951528 1167.912483 4114.635271 647.102923 3245.563706 2216.735611 1592.20813 2969.198942 3260.652472 2776.52167 639.2835101 196.221325 TVB-2640 412 495.4666154 394.4892232 329.2536819 615.5693065 654.5091482 479.4673022 215.8720978 156.1832002 974.0894804 568.8757434 647.8680128 200.244634 313.7493592 483.3633818 207.7152169 354.6089883 528.5357892 322.6458625 323.8188638 188.685022 424.9869007 311.0296068 517.6145005 327.1864029 322.6184361 384.5490285 162.7575222 188.5407585 482.7829186 789.1569253 326.6494069 198.288499 324.9653355 196.1782211 403.7642772 193.3923667 850.5578777 201.6048675 422.8550015 488.2775066 TVB-2640 386 358.5049838 159.8208702 Folic 295 3510.636958 2980053.668 442303.3358 325480.2018 200507.7306 356902.6431 415709.6963 367028.3981 67976.18122 67959.61646 42176.72809 46171.72533 50714.16373 58725.37792 124388.8166 106884.156 69286.84026 203281.0463 74904.04163 40377.49107 237214.1111 167483.475 86571.55338 116203.5165 121545.7796 94497.02697 117318.1502 115413.3169 81981.65528 137641.9409 101149.4891 72270.58649 78997.5068 47629.4421 75254.31828 51977.77371 90883.31086 45047.45654 128430.6339 64971.14295 62452.33144 70321.1505 51508.62916 39406.04633 3048294.292 6799.781887 Doxycycline 321 218.1536413 445.9942949 450.0432995 669.1307274 1480.711259 223.6611166 679.6680106 441.9798732 434.5840418 445.3416871 648.9417847 634.5368105 627.2452386 425.2478892 678.7182317 223.3519883 847.8755105 450.7890746 222.9622233 227.3587512 218.0778897 462.1499276 678.27638 223.493743 444.4423033 447.0773842 912.3453001 450.3017189 214.0533325 217.9390458 905.84335 447.6070947 630.8189775 226.285232 219.7608848 439.2574904 O-Paullinoyl-L-carnitine 85 317.1096165 559.5024056 37503.92322 32527.9203 32985.22631 47061.26211 42671.09436 41034.80134 16930.13709 15290.67748 21972.49848 20955.3822 26602.74082 22982.05537 121955.4563 86352.47796 27265.88211 107262.3582 98847.32146 50098.58722 19212.12078 11219.53658 14934.99864 19449.47338 13503.6894 12565.27481 24508.56284 19292.92138 17473.47499 29875.50172 17074.8049 16172.88334 36554.38951 42256.9577 58174.15596 20689.22121 35603.53107 47249.81176 60263.19395 62199.53566 76877.71306 82409.03859 80908.22813 94259.89043 756.523959 495.492004 Methotrexate 308 1107.568898 1307.87073 1085.348326 678.9016415 333.4927615 1136.956346 541.4545312 953.2122878 509.7576531 1084.07883 330.1547353 651.0191733 449.9184901 1324.646038 650.6167901 1150.709483 989.5608789 822.8321418 521.3528981 640.6976691 1514.414965 1549.37903 1161.246812 165.8375701 452.3598632 715.4516209 496.9153768 987.7090204 502.5961108 997.3818579 1078.367476 1696.410813 811.4820906 809.6018117 807.6412027 1308.539453 636.487328 447.1626968 654.8402762 333.6194341 492.5663039 570.8208303 352.0843689 1046.016653 1281.470096 810.800228 Methotrexate 134 300.0860639 321.7657754 298.4294721 311.8162979 166.6692813 199.4949523 187.0786108 165.3901437 327.7923618 147.3828853 299.1116149 161.4038754 456.4415922 Puro Heavy 121 503.4505753 858.6533997 1006.595265 1064.980276 1338.204698 3703.981144 1037.232349 2225.424494 3885.179993 1199.105659 1759.560801 1782.367082 2550.57785 2950.902521 1210.177705 1586.509856 2599.776959 989.478032 1797.571371 1726.555724 6125.77467 8381.853485 4436.255101 3267.135642 6344.359353 5571.739341 2959.205741 3693.392977 1141.726506 3094.39168 2749.180577 2790.260422 3645.271375 4446.132649 4769.326849 5748.312476 7275.197054 1204.290153 2547.423593 3630.435834 3553.715408 3935.751823 3767.432461 2781.195706 2040.18164 1151.987775 O-Erucioyl-L-carnitine 85 534.2769009 584.4540791 97077.15566 82005.56949 80386.67601 111329.5289 73876.34599 75016.42918 40952.29411 44843.89005 49393.50638 52680.87253 55645.02213 57074.22194 85138.43301 69394.52125 77104.57872 97608.81716 79596.8193 53759.87655 104338.1851 59679.6144 59519.35428 92508.9587 66620.34138 58411.76055 182189.8851 90766.23692 119293.914 188381.0243 84073.45433 112222.2712 57987.80685 52715.94225 65658.5411 55171.39666 57231.44785 54112.35751 74331.82516 58375.89193 64071.50886 78670.25901 85567.15616 67485.64013 1104.992156 484.784275 ATP 136 6670.276565 6087.057139 74324867.05 89197124.26 79086679.78 80432812.22 90763658.41 78997949.46 51946310.89 54178176.33 46752243.21 50651560.44 63765168.94 50668305.74 30393603.43 28010040.9 33009290.99 29003876.16 35622160.05 19017463.69 64021447.18 74449080.29 66893551.85 67756891.3 79389038.55 69354959.82 37664036.66 36993965.68 28700652.64 35761031.63 38857433.64 34463219.19 14341266.24 19671324.06 17281604.57 12760659.14 19267796.1 12984289.9 37605192.51 41472321.36 36161937.85 36283183.89 40435071.04 34016714.89 467609.4547 123138.1615 ATP 232 2054978.383 2600126.887 2188784.092 2316998.275 2691345.149 2190955.718 1328057.465 1539861.032 1269706.9 1332273.542 1711297.798 1381615.577 870009.8861 747462.2505 903198.47 762846.9843 879892.2464 497637.2892 1843627.739 2169053.12 1882792.835 1896861.381 2247647.168 1967367.848 1052222.8 997359.4325 740542.5638 998958.7388 1042959.456 941112.6623 377018.2733 506401.5236 472408.3987 328884.3036 508692.7913 295666.1224 999110.3564 1123229.882 972855.2512 979092.6212 1067174.512 950891.0963 3633.768297 326.7660668 VY-7-137 508 2759.79199 1451.170554 53081.20941 35465.86609 40251.12689 64652.1264 43089.15075 44520.7086 11109.91248 15765.19171 11361.42642 14618.92909 12989.59693 18521.32759 31587.84703 19900.81522 29149.16073 37276.33789 31521.32484 23306.44365 18650.66147 20132.60608 12726.32343 19080.94407 19061.01254 12827.39378 83803.01545 63600.51383 75863.39031 93198.38015 63424.06 70685.55435 92147.42831 77753.0327 89134.52515 66038.7032 86431.80841 73046.23585 51489.63699 39254.45307 55774.12895 49966.61349 46194.43607 41081.48061 1637.388106 3794.607672 VY-7-137 233 591.2164464 376.0636606 428.8838954 403.6645788 1126.91015 807.5403962 331.8962938 1198.383679 848.9172693 494.5687552 605.2288256 976.1432912 1207.878721 404.9287799 727.3793931 805.7718219 768.3694278 428.3626064 332.2371899 428.930238 607.9397887 210.2249442 650.6774697 401.7071034 513.9321251 1328.937731 608.3280464 803.5168956 484.5663188 642.8729154 378.4354691 163.2011489 836.0503989 509.6736489 653.5958433 600.7423173 380.3784269 1444.110882 324.0462762 1412.524244 874.2297022 486.7048095 573.2750303 577.523782 591.7735879 NAD+ 524 2308.964385 2657.475473 17151690.03 21067018.29 17945546.99 18356738.89 22270170.94 18358581.44 18836281.71 18367429.76 17279448.37 18991341.42 20910795 19077389.48 10876828.24 8271979.227 10605854.5 10267602.2 9074194.899 7351971.113 17340731.67 19482281.37 20107957.44 16403507.05 19347810.43 19666750.35 12179418.68 11330537.81 10454297.37 11029672.63 12449586.9 11907872.31 3295539.641 4818610.378 4056658.601 3398429.79 4694456.713 3520808.491 9494181.22 9933775.414 9768607.182 9399852.854 9094507.263 9776549.811 9105.564942 4913.340037 NAD+ 428 1363.770859 1182.881134 25180487.12 29487545.81 25634158.72 24621376.83 28559347.09 25364688.42 24617246.61 25121945.01 26339029.11 26608686.61 28805045.24 27587836.84 15646717.12 12103724.02 17494200 14431862.55 14584399.33 10410728.33 23796238.68 27272896.33 27758250.66 26225969.77 25709493.45 27552252.64 15801094.64 14238950.5 14723885.54 15422165.19 17421167.69 16174723.72 4408124.307 6754409.876 5529780.472 4868478.486 6651162.246 5016445.985 14227910.93 17460331.9 14767999.51 14673562.16 16572721.68 15639062.89 19592.80123 2783.713489 NADH 649 335.5476623 587.2606718 2528551.433 3792404.472 2573371.485 2893615.48 3881187.566 3233079.991 1257871.149 1800537.299 1143899.077 1311425.453 2289056.739 1409407.001 620388.7425 762812.2466 555640.4062 622010.7715 758535.1276 297993.7015 2365731.491 1974091.386 1388672.626 1726136.617 2746672.081 1908158.964 1466695.477 1702721.891 1089553.795 1611051.941 1535419.248 1136158.023 705226.833 571712.6029 804230.2863 670272.5217 723486.8584 464160.4614 638443.6165 729189.0482 650313.6805 577335.3704 630073.2684 587111.2036 1470.24707 880.3911505 NADH 348 1074597.065 1599759.442 1055455.534 1284510.544 1689921.017 1325973.179 560863.102 749501.8432 497101.2625 496597.7254 904955.7299 567286.7336 244278.0555 294303.5093 224461.4762 249795.0797 307945.0107 134915.296 956505.0083 844018.4637 579992.256 699617.1734 1104402.569 726699.8866 602404.4514 701235.7422 447906.5335 657865.4632 594913.4245 456592.5887 265176.4546 225465.8582 321788.1919 271783.3505 289081.345 195690.9065 257324.7559 295446.9203 240310.1495 235849.7871 264391.1678 238945.7181 Methylcobalamin 147 85.99200345 669.7475686 573.37492 958.901816 497.2632417 920.9733069 1340.863715 995.7756143 1009.659403 767.2439085 319.9291316 779.0488232 1035.561523 584.6166842 729.1070181 657.6706994 499.0058294 978.7180739 528.3987862 226.7527204 1094.307805 1139.425271 679.6663266 831.575329 933.5043783 861.1179928 559.6393468 994.7036921 292.5371299 550.3032038 231.0915649 395.4648537 347.4582315 406.1108937 531.4400767 264.057232 302.5656332 425.8330185 937.1281358 426.3119554 1144.396506 1427.357637 498.6534561 622.9038825 675.3913122 172.0140674 Methylcobalamin 636 Cyanocobalamin 147 117.0022071 1403801.246 16114.04061 13969.30932 9001.791663 13258.59697 16528.29218 27786.5119 2022.014542 2375.104887 2013.818149 1689.402212 2893.829109 828.0269629 1788.658213 1749.884511 2685.21841 12474.07051 1201.833551 1829.877552 10531.38583 8872.605416 4420.40046 2963.684631 5601.184585 2682.475541 2019.029061 7914.679555 3251.449188 5017.767497 3126.197378 2381.439523 2086.396564 2630.926185 1680.351569 1409.702798 1583.744525 2341.071893 6157.473322 3185.085037 3619.093592 4577.2129 4521.101457 5172.278351 1722709.495 269.6530729 Cyanocobalamin 457 175490.6264 1006.708046 1064.594907 1078.773114 610.7095842 2434.768725 2219.264388 215.3806321 583.4991645 282.4747157 1015.837612 285.5590922 793.7622506 145.2237089 66.03298035 219.9635108 69.8925235 305.583171 281.944032 71.79556806 329.0356762 76.18724158 375.7892818 67.44966643 87.07266128 190763.1751 Adenosylcobalamin 147 166.2366496 376.9502377 2666.825602 5827.054309 3274.389085 4229.683166 5323.291322 4774.73633 3414.083319 2277.126371 1227.041251 3896.609492 5085.42896 1580.055363 1575.709132 566.264464 948.167993 1282.596151 726.4658457 544.801924 5013.264858 2051.203981 1280.286709 1794.269533 2276.34005 3135.141886 78.37473622 478.0388133 795.3213915 466.8916266 344.09312 329.7446737 1148.077599 596.3858408 891.5230052 177.4572787 904.7774088 577.2951149 1618.392929 2106.374962 1848.22714 1944.410382 2966.027632 1352.992433 239.951566 238.9408508 Adenosylcobalamin 341 378.773221 725.5640674 269.2358965 91.45314278 1605.695051 356.2517941 301.8539148 545.9693651 233.6311346 1625.193391 509.5664086 379.4176534 355.4268753 75.39718205 401.7594075 243.7140601 315.9962961 163.4314686 196.6025879 97.17635639 260.6451453 100.7200213 1015.754895 462.1018042 85.05775022 96.8958537 225.4042268 523.7151763 327.7368531 95.66584432 195.7235274 241.7828545 95.08586255 771.7958055 520.4728478 302.0697595 1197.977817 157.1945888 884.9530533 1441.565266 605.569945 Formyl-CoA 428 315.5944134 123.8373058 1217.694269 945.1174211 1478.552942 445.5034682 1100.951417 2147.275093 2176.472766 922.6537287 1160.119478 2850.71204 2929.939369 2116.695066 273.2468298 721.0180284 719.7285601 641.2472429 729.6989646 135.4202976 4668.010288 2045.065791 1886.773745 2768.349405 1510.355234 2493.935694 494.6077746 533.2108212 246.6350614 914.705613 674.0135725 166.8828816 137.3575994 966.2428216 801.408966 264.4176589 267.2564809 400.6825173 1006.92267 583.0582602 599.8440267 704.1611531 664.0930979 542.5310415 244.6398762 240.8796516 Acetyl-CoA 303 205.9018431 591.9918053 6304383.935 6349249.343 6885014.223 6214826.691 7409226.778 6630741.635 2013325.958 2666833.419 2292277.915 2067151.962 3321945.139 2428465.323 2188468.781 2827358.746 3407215.115 1823790.188 3319789.122 2073789.204 1711070.233 2584022.482 1913919.976 2066322.496 2422954.341 1840552.863 2844679.506 2076116.406 1844643.015 2681128.092 2314068.168 2262178.392 709977.6261 682310.8832 1036505.203 738773.3636 709210.9174 920044.4312 1897682.24 2104713.063 1999419.659 2057362.481 2225642.469 2351218.397 1519.139299 809.1925055 Acetyl-CoA 428 868932.4997 877978.7285 967783.828 887705.2136 1032507.081 971225.2583 279166.4886 378693.8137 299108.9954 283995.5528 451287.5372 327929.5099 304911.4358 399139.308 535749.9385 256538.6114 457536.3768 285281.2441 249434.7305 373856.1443 268438.1604 292407.6108 350202.1186 256005.0398 398201.3354 296138.7073 240840.6196 357398.984 315945.2847 323315.5509 91674.54342 98376.99214 151811.7642 102788.4027 102294.2967 138585.7905 257235.4091 277934.761 275110.7062 278290.0571 332406.509 339804.9804 98.95834556 179.5058895 Malonyl-CoA 303 167.0103335 126.5396109 75162.33843 1597676.313 1577796.413 87164.08198 1727108.034 1537174.065 54236.52408 1486486.867 1169767.474 58781.54818 1788415.894 1121580.492 38795.18826 1114306.09 1248170.585 31033.01689 1341110.433 712017.2776 48322.57284 1252052.326 964821.2981 57668.21764 1392495.281 1058499.517 167047.1394 981708.2083 690141.1473 160780.2526 1011400.574 925001.8331 12218.07002 212615.3043 64001.03976 9537.9011 232247.7904 33867.40328 38282.60975 1127938.591 930501.3983 37520.41848 1087656.834 991057.6952 796.9478827 157.5869103 Malonyl-CoA 428 68505.08815 1316428.898 1356680.973 76193.49549 1374126.73 1242776.272 43233.69695 1242372.056 1011954.345 49252.58079 1641677.543 1037601.414 37249.99276 976741.589 1112004.331 27136.23342 1160829.563 603040.1666 40247.44582 1091237.536 874846.4947 45703.20472 1193203.738 893112.607 144879.9837 824780.4334 571590.2531 130390.5918 890569.501 823142.5415 12116.31556 178904.3631 56235.1305 7360.677989 186580.4353 26143.7983 33550.59589 952678.9242 770217.4658 35609.15446 1005360.385 899956.4118 40.70074055 Myristoyl-CoA 428 110.5800245 449.4909751 36689.12054 12166.79019 17949.62693 62238.42657 9528.546552 25087.73817 17189.59815 8696.093524 13910.09134 35729.4791 11368.81141 10911.58291 62306.20091 2790.384334 4442.400997 39436.62535 3663.766131 3325.049195 29749.87244 18126.07154 21631.41787 33928.86397 21661.41514 19762.45015 18922.7841 6768.299684 5630.474085 18946.48151 5498.761542 8119.027172 6942.003129 5621.657566 9608.572927 6884.079458 5725.022497 3660.622962 28512.07596 10508.9276 11764.71967 36260.04086 5628.701093 12702.80719 113.1111505 Alanine 44 3368.250553 8678563.237 133175949.7 130382027.7 122538531.7 127411689.2 134201331.2 122805282.9 35713137.29 32081834.95 31483406.97 34762014.57 41040378.99 31560061.3 28941383.35 23866394.3 22564537.72 29531823.96 27062381.64 15704653.71 61771013.71 64220079.09 58273499.66 62634666.42 62995787.03 58087305.44 9321982.404 6641533.718 9185393.597 9860321.432 7746728.893 9466295.452 6141835.456 10821580.55 6516735.12 6048756.684 10606446.43 5959555.083 31678667.11 32918127.79 25836716.45 27899032.02 34806682.43 26979841.32 10514743.78 31038.06951 Alanine 30 1218.250763 30650.76957 579020.8164 503137.1189 546839.7576 482911.0546 455711.8643 505712.3134 646882.2116 548960.0554 519493.3135 610056.8477 729995.9747 550619.2252 278430.7726 239492.284 299524.3239 260580.738 278636.1633 229191.9628 588962.8872 709034.5831 538693.8031 635144.5172 712316.6776 545511.5605 136266.8445 104427.9055 139688.8131 137607.8227 104286.872 151569.9157 69401.94427 105249.7036 91007.51494 77533.84059 97823.58075 81375.87761 291305.8759 256825.0229 254101.2217 286346.8502 281440.9418 255755.2916 25749.22084 4233.901726 Beta-Alanine 30 3614.041353 9708.15486 747943.5122 545548.452 719216.6207 695647.2473 573247.7275 682882.8011 1699761.247 1946516.858 1497179.133 1821913.675 2423119.391 1684025.165 26585.05165 23915.09707 299524.3239 27328.8324 31052.4894 229191.9628 233803.7807 308691.279 265067.8945 237400.6301 371911.5994 237002.0268 446507.3941 338170.8773 271989.9166 370571.3339 301758.3814 272103.1743 245071.6596 253447.4967 226395.1908 220674.6143 242526.4495 67048.51436 169986.8378 216215.6056 164019.9472 190669.7968 215342.4867 211313.1065 1287.313373 1677.831139 metabolite_name compound group name expected retention time retention time transition pubchem id kegg id regno Urea 44 Urea 4.13 4.1 61.0 / 44.0 1176 C00086 37188 Ethanolamine 44 Ethanolamine 11.84 11.79 62.1 / 44.0 700 C00189 37102 Ethanolamine 29 Ethanolamine 11.84 11.79 62.1 / 29.0 700 C00189 37102 Glycine PAR POS Glycine 6.98 6.93 76.0 / 76.0 750 C00037 37085 Alanine PAR POS Alanine 6.42 6.34 90.1 / 90.1 5950 C00041 37109 Sarcosine 44 Sarcosine 5.9 5.91 90.1 / 44.0 1088 C00213 37173 Sarcosine 30 Sarcosine 5.9 5.9 90.1 / 30.0 1088 C00213 37173 GABA 87 GABA 6.75 6.72 104.1 / 87.0 119 C00334 1864 Choline 60 Choline 9.8 10.18 104.1 / 60.1 305 C00114 37073 Serine 60 Serine 7 7 106.1 / 60.0 5951 C00065 37123 Uracil 70 Uracil 2.8 2.71 113.0 / 70.0 1174 C00106 37192 Proline 70 Proline 5.22 5.19 116.1 / 70.1 145742 C00148 37110 Valine 72 Valine 5.06 5.01 118.1 / 72.0 6287 C00183 37484 Valine 55 Valine 5.06 5.01 118.1 / 55.0 6287 C00183 37484 Threonine 74 POS Threonine 6.25 6.17 120.1 / 74.1 6288 C00188 37113 Threonine 102 Threonine 6.25 6.18 120.1 / 102.1 6288 C00188 37113 Cysteine PAR POS Cysteine 6.22 6.19 122.0 / 122.0 5862 C00097 37316 Cysteine 76 Cysteine 6.22 6.18 122.0 / 76.0 5862 C00097 37316 Niaciamide 80 Niaciamide 2.7 2.78 123.1 / 80.0 936 C00153 37778 Niaciamide 106 Niaciamide 2.7 2.78 123.1 / 106.0 936 C00153 37778 Thymine 84 Thymine 2.48 2.77 127.1 / 84.0 1135 C00178 37168 Pyroglutamic 84 Pyroglutamic 3.7 3.61 130.0 / 84.0 7405 C01879 37171 Citraconic 113 Citraconic 3.15 2.78 131.0 / 113.0 643798 C02226 2018 4-Hydroxyproline 68 4-Hydroxyproline 6.18 6.23 132.1 / 68.0 5810 C01157 38814 Isoleucine 69 Isoleucine 4.44 4.4 132.1 / 69.1 6306 C00407 1871 Leucine 86 Leucine 4.1 4.33 132.1 / 86.1 6106 C00123 42493 Dimethylmalonate 101 Dimethylmalonate 1.58 1.59 133.0 / 101.0 7943 125983 Asparagine 87 Asparagine 6.68 6.72 133.1 / 87.1 6267 C00152 37114 Ornithine 70 Ornithine 11.6 11.7 133.1 / 70.1 6262 C00077 37139 Adenine 119 Adenine 3.3 3.37 136.1 / 119.0 190 C00147 37038 pABA 120 pABA 3.88 3.82 138.1 / 120.0 978 C00568 37770 Glutamine 84 Glutamine 6.58 6.58 147.1 / 84.0 5961 C00064 37346 Glutamine 130 Glutamine 6.58 6.58 147.1 / 130.1 5961 C00064 37346 Lysine 84 Lysine 12.12 12.34 147.1 / 84.1 5962 C00047 37121 Methionine 104 Methionine 4.61 4.61 150.1 / 104.0 6137 C00073 37371 Methionine 61 Methionine 4.61 4.61 150.1 / 61.0 6137 C00073 37371 Guanine 135 Guanine 4.96 4.99 152.1 / 135.0 135398634 C00242 37093 Histidine 110 POS Histidine 8 8.36 156.1 / 110.1 6274 C00135 37119 Histidine 83 Histidine 8 8.39 156.1 / 83.1 6274 C00135 37119 Carnitine 85 Carnitine 5.46 5.41 162.1 / 85.0 10917 C00318 42914 Carnitine 102 Carnitine 5.46 5.41 162.1 / 102.0 10917 C00318 42914 Pyridoxine 152 Pyridoxine 2.72 2.8 170.1 / 152.1 1054 C00314 37154 Pyridoxine 134 Pyridoxine 2.72 2.8 170.1 / 134.1 1054 C00314 37154 Citrulline 70 Citrulline 7.05 7.06 176.1 / 70.1 9750 C00327 37494 Citrulline 113 Citrulline 7.05 7.06 176.1 / 113.1 9750 C00327 37494 Tyrosine 136 Tyrosine 5.63 5.51 182.1 / 136.1 6057 C00082 37107 Tyrosine 123 Tyrosine 5.63 5.51 182.1 / 91.1 6057 C00082 37107 O-Formyl-L-carnitine 145 O-Formyl-L-carnitine 4.7 4.72 190.1 / 145.0 O-Acetyl-L-carnitine 85 O-Acetyl-L-carnitine 4.19 4.13 204.1 / 85.0 7045767 C02571 49952 O-Acetyl-L-carnitine 145 O-Acetyl-L-carnitine 4.19 4.13 204.1 / 145.0 7045767 C02571 49952 Tryptophan 146 Tryptophan 4.69 4.72 205.1 / 146.1 6305 C00078 37505 Tryptophan 118 Tryptophan 4.69 4.72 205.1 / 118.1 6305 C00078 37505 O-Propionyl-L-carnitine 85 O-Propionyl-L-carnitine 3.6 3.48 218.1 / 85.0 188824 4485 Pantothenic 202 Pantothenic 2.8 2.79 220.1 / 202.1 6613 C00864 49832 Cerulenin 207 Cerulenin (contaminated signal) 1.55 1.56 224.1 / 207.0 5282054 C12058 43276 Cerulenin 89 Cerulenin (contaminated signal) 1.55 1.56 224.1 / 89.0 5282054 C12058 43276 O-Butyryl-L-carnitine 85 O-Butyryl-L-carnitine 3 2.98 232.2 / 85.0 213144 C02862 4483 Thymidine 127 Thymidine 2.83 2.78 243.1 / 127.0 5789 C00214 37175 Cytidine 112 Cytidine 4.8 4.81 244.1 / 112.0 6175 C00475 37069 Biotin 227 Biotin 2.86 2.83 245.1 / 227.1 171548 C00120 37035 O-Valeryl-L-carnitine 85 O-Valeryl-L-carnitine 2.9 2.79 246.2 / 85.0 16226475 42216 O-Caproyl-L-carnitine 85 O-Caproyl-L-carnitine 3.7 3.41 260.2 / 85.0 3246938 4481 Thiamine 122 Thiamine 10.22 10.35 265.1 / 122.1 1130 C00378 37152 Inosine 137 Inosine 4.29 4.32 269.1 / 137.0 135398641 C00294 37130 O-Enanthyl-L-carnitine 85 O-Enanthyl-L-carnitine 2.25 2.2 274.2 / 85.0 129661765 Guanosine 152 Guanosine 5.26 5.31 284.1 / 152.0 135398635 C00387 37094 O-Caprylyl-L-carnitine 85 O-Caprylyl-L-carnitine 2 1.63 288.2 / 85.0 11953814 C02838 4482 O-Pelargonyl-L-carnitine 85 O-Pelargonyl-L-carnitine 1.51 1.61 302.2 / 85.0 145722200 GSH 76 L-Glutathione reduced 6.15 6.15 308.1 / 76.0 124886 C00051 37087 GSH 290 L-Glutathione reduced 6.15 6.15 308.1 / 290.0 124886 C00051 37087 O-Capryl-L-carnitine 85 O-Capryl-L-carnitine 1.56 1.6 316.2 / 85.0 11953821 C03299 4486 O-Undecyloyl-L-carnitine 85 O-Undecyloyl-L-carnitine 1.55 1.5 330.3 / 85.0 129884376 Penicillin G 289 POS Penicillin G 2.7 2.78 335.1 / 289.0 5904 C05551 43291 Fasnall 218 Fasnall 1.98 1.74 339.2 / 218.1 16230362 O-Lauroleoyl-L-carnitine 85 O-Lauroleoyl-L-carnitine 2 1.62 342.3 / 85.0 88861956 O-Lauroyl-L-carnitine 85 O-Lauroyl-L-carnitine 2 1.62 344.3 / 85.0 168381 38095 O-Tridecyloyl-L-carnitine 85 O-Tridecyloyl-L-carnitine 2 1.62 358.3 / 85.0 3072472 O-Myristoleoyl-L-carnitine 85 O-Myristoleoyl-L-carnitine 2 1.62 370.3 / 85.0 129691961 O-Myristoyl-L-carnitine 85 O-Myristoyl-L-carnitine 2 1.6 372.3 / 85.0 53477791 38728 TVB-3166 116 TVB-3166 1.5 1.59 385.2 / 116.0 72947731 TVB-3166 342 TVB-3166 1.5 1.59 385.2 / 342.0 72947731 O-Pentadecyloyl-L-carnitine 85 O-Pentadecyloyl-L-carnitine 2 1.6 386.3 / 85.0 88333694 Rotenone 213 Rotenone 1.4 1.55 395.1 / 213.0 6758 C07593 22653 O-Palmitoleoyl-L-carnitine 85 O-Palmitoleoyl-L-carnitine 2 1.58 398.3 / 85.0 156908005 O-Palmitoyl-L-carnitine 85 O-Palmitoyl-L-carnitine 2 1.58 400.3 / 85.0 11953816 C02990 4484 O-Acyl(17:1)-L-carnitine 85 O-Acyl(17:1)-L-carnitine 2 1.58 412.3 / 85.0 O-Margaroyl-L-carnitine 85 O-Margaroyl-L-carnitine 2 1.55 414.4 / 85.0 168310572 O-Oleoyl-L-carnitine 85 O-Oleoyl-L-carnitine 2 1.55 426.4 / 85.0 46907933 38727 ADP 136 ADP 7.42 7.37 428.0 / 136.0 6022 C00008 37737 ADP 97 ADP 7.42 7.37 428.0 / 97.0 6022 C00008 37737 O-Stearoyl-L-carnitine 85 O-Stearoyl-L-carnitine 2 1.55 428.4 / 85.0 52922056 4488 GSK2194069 344 GSK2194069 1.58 1.57 429.2 / 344.1 67376285 VY-3-135 412 VY-3-135 1.56 1.55 430.2 / 412.0 VY-3-135 355 VY-3-135 1.56 1.56 430.2 / 355.0 TVB-2640 412 TVB-2640 1.45 1.48 440.2 / 412.0 66548316 TVB-2640 386 TVB-2640 1.45 1.39 440.2 / 386.0 66548316 Folic 295 Folic 7.88 7.78 442.1 / 295.0 135398658 C00504 37083 Doxycycline 321 Doxycycline 2.57 2.72 445.2 / 321.0 54671203 C06973 21328 O-Paullinoyl-L-carnitine 85 O-Paullinoyl-L-carnitine 2 1.56 454.4 / 85.0 71464507 66262 Methotrexate 308 Methotrexate 4.77 4.86 455.2 / 308.0 126941 C01937 42898 Methotrexate 134 Methotrexate 4.77 4.78 455.2 / 134.0 126941 C01937 42898 Puro Heavy 121 Puro Heavy 1.69 1.44 472.2 / 121.1 439530 C01610 51097 O-Erucioyl-L-carnitine 85 O-Erucioyl-L-carnitine 2 1.55 482.4 / 85.0 6441570 ATP 136 ATP 8.16 8.15 508.0 / 136.0 5957 C00002 37298 ATP 232 ATP 8.16 8.15 508.0 / 232.0 5957 C00002 37298 VY-7-137 508 VY-7-137 1.45 1.55 526.2 / 508.0 VY-7-137 233 VY-7-137 1.45 1.58 526.2 / 233.0 NAD+ 524 NAD+ 6.2 6.1 664.1 / 524.0 5892 C00006 71883 NAD+ 428 NAD+ 6.2 6.1 664.1 / 428.0 5892 C00006 71883 NADH 649 NADH 6.12 5.95 666.1 / 649.0 439153 C00004 42581 NADH 348 NADH 6.12 5.95 666.1 / 348.0 439153 C00004 42581 Methylcobalamin 147 Methylcobalamin (Vitamin B12) charge 2 8.9 9.13 672.8 / 147.1 123134034 C06410 49959 Methylcobalamin 636 Methylcobalamin (Vitamin B12) charge 2 8.9 672.8 / 635.8 123134034 C06410 49959 Cyanocobalamin 147 Cyanocobalamin (Vitamin B12) charge 2 4.2 4.33 678.3 / 147.1 5311498 C02823 49959 Cyanocobalamin 457 Cyanocobalamin (Vitamin B12) charge 2 4.2 4.38 678.3 / 456.8 5311498 C02823 49959 Adenosylcobalamin 147 Adenosylcobalamin (Vitamin B12) charge 2 5 5.04 790.3 / 147.1 70678541 C00194 121148 Adenosylcobalamin 341 Adenosylcobalamin (Vitamin B12) charge 2 5 4.99 790.3 / 341.1 70678541 C00194 121148 Formyl-CoA 428 Formyl-CoA 6.22 6.25 796.1 / 428.0 3082032 C00798 50136 Acetyl-CoA 303 Acetyl-CoA 5.75 5.57 810.1 / 303.0 444493 C00024 50043 Acetyl-CoA 428 Acetyl-CoA 5.75 5.57 810.1 / 428.0 444493 C00024 50043 Malonyl-CoA 303 Malonyl-CoA 8.1 7.96 854.1 / 303.0 644066 C00083 50143 Malonyl-CoA 428 Malonyl-CoA 8.1 7.96 854.1 / 428.0 644066 C00083 50143 Myristoyl-CoA 428 Myristoyl-CoA 2.76 2.82 978.3 / 428.0 11966124 C02593 37846 Alanine 44 Alanine 6.42 6.33 90.1 / 44.0 5950 C00041 37109 Alanine 30 Alanine 6.42 6.31 90.1 / 30.0 5950 C00041 37109 Beta-Alanine 30 Beta-Alanine 6.65 6.7 90.1 / 30.0 239 C00099 37049