metabolite_name Controlinvivo_1 Controlinvivo_2 Controlinvivo_3 Controlinvivo_4 Controlinvivo_5 Controlinvivo_6 Controlinvivo_7 Controlinvivo_8 Controlinvivo_9 Controlinvivo_10 Controlinvivo_11 Controlinvivo_12 DRB18invivo_1 DRB18invivo_2 DRB18invivo_3 DRB18invivo_4 DRB18invivo_5 DRB18invivo_6 DRB18invivo_7 DRB18invivo_8 DRB18invivo_9 DRB18invivo_10 DRB18invivo_11 DRB18invivo_12 L-Octanoylcarnitine 4553747.073 5673135.074 7118380.528 6058893.096 7870930.892 8729875.231 8569312.33 9865054.636 10758811.22 4284242.587 4031013.957 4123553.777 Lithocholic acid 3470.828868 1716.603993 2947.023853 9869.812102 6609.879826 6889.308622 38864.08704 28742.37666 29755.58684 61971.89438 18650.35223 13215.30895 Histamine 1055.623453 2888.419588 2235.790238 1233.626301 9086.057117 1220.002236 16259.97641 20118.9213 29539.2726 50058.6278 25883.59076 29018.03058 L-Valine 10504137.53 11902876.87 13451651.28 4523121.583 9037270.63 9522382.144 17264175.36 16413276.53 18571601.16 16400161.64 18139275.17 20546740.84 L-Isoleucine 5881292.026 6613227.651 7366698.885 5990558.795 6524238.34 6373815.475 8968407.907 9581517.153 13297875.56 8541441.42 7730631.774 9367842.012 L-Leucine 31481490.21 36881425.74 42881239.52 31822998.17 37240254.31 35320506.38 49599476.67 56612514.65 69285221.41 51916473.05 52619408.61 59451749.95 Saccharopine 12796.55156 108067.0621 108921.7812 103252.8803 42684.98507 45522.45097 37252.27278 65067.44485 73065.37657 46729.44383 19-Hydroxytestosterone 10010.31266 9339.804321 13252.49864 10010.31266 9339.804321 13252.49864 3754.857583 4389.945543 7730.946082 2187.012746 2732.788301 6489.017196 Hypoxanthine 14778231.61 19516202.52 21899036.52 8548374.739 9479274.383 9899860.283 14884163.42 17413648.99 22172275.35 24606358.83 28118982.23 34083035.46 3-Oxododecanoic acid 86958.75151 82557.38049 73949.50965 46284.50071 45733.46196 41437.19517 87558.47942 75049.29587 77074.07804 68933.33569 61579.9247 50826.73117 5-Aminoimidazole-4-carboxamide 714870.7763 618768.467 594234.9073 143469.8851 100368.3327 153876.8747 191921.9301 86486.99669 106661.3574 36381.99555 27131.64754 27734.86691 Carnitine 2182029.324 2861982.184 3165168.498 2870434.331 3954387.278 3492026.281 3690278.818 3994546.916 4551213.951 3958180.558 4587658.478 5191947.433 11-Deoxycortisol 129914.4544 178058.1678 202072.6377 92568.46613 88706.42005 90286.85948 116005.3346 111996.1076 133184.8043 88583.10616 108789.9807 154224.2621 L-Palmitoylcarnitine 59224763.91 57682063.99 48096520.32 45521119.81 34942286.19 51172000.52 43459679.32 34917054.29 22456582.36 43698392.89 37408507.3 29324557 8-Hydroxyadenine 2789985.295 2905019.452 2311759.692 2676585.231 2924742.556 2914834.829 1956881.697 1842722.556 1795513.916 2018920.965 2020615.444 2339676.492 Thromboxane A2 103927.7427 110980.9335 111280.5044 69204.49613 49771.71247 165906.3246 133349.6253 177400.5089 199852.1912 168878.4373 167935.3058 Urocanic acid 32972.838 13928.74728 36610.2678 27159.2832 20469.10724 153655.5415 273074.6355 77862.38461 88590.90184 92908.04133 61881.80041 L-Phenylalanine 51067247.16 44228029.22 38551999.19 37347262.32 35071993.98 34636864.72 63102617.09 56291565.88 54085534.75 52962618.16 52679964.86 48585945.02 Inosinic acid 986952.5812 1079691.598 1052616.193 1134482.79 1253028.476 1235951.674 5984763.684 5447075.565 6096274.23 S-Acetyldihydrolipoamide-E 540418.319 359927.5734 451501.5299 661892.7801 574676.774 301301.4151 345094.8678 397337.911 423579.0634 418682.3911 398334.3986 Ornithine 15862.64366 15599.929 23545.32918 20364.51005 19712.14876 4108.907223 6434.860167 10875.37287 4192.794104 5226.780429 9828.443897 Guanine 77267.86886 90973.36188 85028.03808 91900.92424 80716.62116 89964.65215 91195.06085 60118.28549 85240.76477 33620.0458 60363.71352 64680.91504 Niacinamide 40188645.67 24264948.65 29299133.98 44933937.65 29574805.4 16476563.71 34866317.66 41282751.37 52272136.17 25475948.3 28945768.88 33451899.46 (R)-3-Hydroxydodecanoic acid 94432.52551 41909.23804 93727.24271 106446.7256 87337.80405 8822.284207 12126.75161 8920.07324 2041.082164 1663.892397 3164.248856 Glucosamine 11938.61784 9436.928579 10924.61744 15818.10464 22296.06688 3246.669751 8041.872369 3824.92763 867.7373896 1328.234049 2426.200342 all-trans-18-Hydroxyretinoic acid 380.7106542 1292.118155 1366.40224 620.6332162 213.333337 3671.247454 2003.115211 3979.141258 2189.715464 2453.604085 1656.645083 Glucose 6-phosphate 573490.4207 517964.4775 672836.9187 714731.7663 416036.021 432436.3499 268610.4028 166937.0116 209988.1956 478896.2737 Citric acid 14849.55401 20205.40589 9906.441321 14849.55401 20205.40589 9906.441321 99320.30295 77898.83936 78121.17645 99320.30295 77898.83936 78121.17645 Glycolaldehyde 20337.22468 20358.67644 17684.09551 17105.32294 20304.67366 16374.42941 22273.25339 24936.11562 12925.21248 20242.52199 17594.92318 12411.79872 dGDP 166550.754 171803.7947 193256.1338 128511.9385 156551.0861 169087.1399 302607.4497 319509.6764 310507.7284 241514.3863 381748.5169 490656.6826 D-Ribose 26203.06378 26583.24903 26733.17156 18997.14805 21718.30731 20432.96775 9025.64415 Adenosine monophosphate 1528375.981 2192451.309 2369168.717 2204387.741 2314456.659 2301596.132 3749831.575 4514570.994 5432724.755 7533130.092 7859115.776 7970181.157 Cytosine 257515.1779 312452.2331 290941.5479 180183.7041 376694.9048 403760.3995 Fumaric acid 58893.51607 67595.25301 72262.07066 186893.9373 208545.9648 240656.0043 100727.2924 111448.4211 118375.1124 340875.7207 315717.1912 347866.72 Glycine 33947.77106 54661.31164 25044.60754 26879.82895 31132.34132 43908.82433 21102.93218 25511.45567 30641.46853 72701.58681 58850.34584 88008.95271 Guanosine 2003851.776 1744769.391 1770273.056 1458435.564 1382419.877 849201.3657 959698.4076 574925.8776 860264.7173 739700.9643 437050.1626 178732.1457 L-4-Hydroxyglutamate semialdehyde 502354.334 498600.5108 477047.6974 637991.7752 436764.7523 501706.6782 Oxidized glutathione 32328453.84 31499387.76 31640309.33 23012420.93 23084949.03 19420493.02 65821777.15 45668439.84 43936739.32 71881279.55 65326352.23 62709082.51 Glutathione 25254548.67 30466888.8 30198109.86 11748368.03 15258905.76 23991492.42 15259755.91 19256631.31 18728456.17 gamma-Glutamylalanine 15636.23535 24291.30369 10951.52019 7426.064118 11997.384 14793.07692 15739.59133 25130.00371 12641.09204 13649.05348 Dihydrouracil 9784.671548 15492.97559 20733.55865 8823.571841 10405.88715 12348.61609 25851.55443 31729.63845 39403.21213 8814.093275 6952.129351 10364.50922 Adenine 562570.8969 423232.7129 2783273.899 2545325.409 1188835.132 1768038.126 2153536.832 1721504.727 Cimetidine 267907.9408 321177.049 281820.8571 178810.2439 143469.8851 153876.8747 249509.3526 147543.2141 1037751.758 528303.3815 Oxytetracycline 1049375.365 3863815.543 4718766.566 1464169.63 1575447.911 1698713.783 1921692.089 2155222.032 2318064.548 1798804.089 1830522.65 2413619.313 (R)-3-Hydroxydecanoic acid 13155.02623 14788.68912 20128.87028 13145.72922 13232.12582 16590.53554 31832.62406 32903.65557 28118.0297 30011.08841 34707.64967 Creatine 85103.40948 110408.2925 92053.52812 146925.5426 133261.4915 28034.8095 34738.56275 34903.23011 39669.67255 40280.59431 57347.55488 Myristic acid 103340.3375 90062.81143 88069.40241 87603.91933 68145.52828 108753.4395 153037.2795 156466.2843 143634.9204 3-Oxodecanoic acid 37418.74191 38416.09328 37898.3212 84964.165 84592.42175 78694.37268 13636.84479 15748.95787 15696.85349 28439.29627 27159.02027 22482.28945 LysoPC(16:0) 55465306.14 50164148.06 32359050.12 32399892.91 28279507.38 20204533.46 54529285.15 52055306.68 40813491.97 35175524.46 36782221.21 34528410.07 2-ene-Valproic acid 33434.02159 49993.31734 57143.43596 14950.98389 21673.87524 24205.97958 14885.39354 20447.80846 27255.57209 Taurine 15258.20456 16259.4364 19432.93227 10697.34189 14733.53389 10828.80034 23660.95217 27304.90052 31512.34123 19115.48145 17860.97117 Estradiol 20925.75252 31727.35482 15662.53226 16878.52823 26956.52184 28296.14915 82997.31839 124086.668 95023.68037 92927.70751 145321.2445 L-Proline 4802148.455 5046755.014 5676030.226 5780555.752 4484428.41 5250364.834 1819210.807 2626768.231 2732798.94 3797448.29 4262405.08 4550071.695 S-Adenosylhomocysteine 4205903.406 3952987.565 4125114.572 4472771.776 4136493.357 3019964.086 5675681.175 4981367.93 5178973.364 5574960.558 4572950.551 576015.6095 ADP 119183.6095 205489.1284 220338.803 142775.656 177186.6214 174057.0186 453521.7197 484565.3649 496132.7357 825528.6797 903345.2417 1003137.872 L-Arginine 271371.3362 249250.2022 303240.8757 225260.5266 236005.5471 277149.3638 544139.8307 446702.4204 560051.7525 747448.8769 762671.3127 876525.0478 L-Glutamic acid 126344.2197 152276.3471 95658.89645 138295.2648 153582.2931 237333.3674 261679.4758 291844.866 L-Lysine 178173.9391 209149.2878 268470.3715 236220.6875 250941.028 266855.1823 158107.5961 164966.7616 171789.0367 221363.8928 213091.4488 261419.2117 L-Methionine 3495566.467 4481705.974 5758064.489 2737115.517 3072674.774 4276107.788 4937675.688 5128821.599 7470642.468 5805539.769 4734864.776 5503695.707 L-Tryptophan 10155051.68 15765690.85 13360413.34 15278342.56 21219332.65 27747193.6 11838074.67 16358648.59 21956498.22 26084871.01 29255091.24 9200403.381 L-Tyrosine 12670949.62 12816644.09 16907771.71 12883030.55 10729202.82 12901118.09 9071449.664 7949060.285 10784365.92 10136994.59 10479464.11 13346104.04 N-Acetyl-D-glucosamine 31951.19311 42057.2976 51677.60562 43398.25204 23832.61202 26342.8841 8472.352045 8752.864082 4526.396666 11740.50633 16405.56284 25562.55324 Sphingosine 465568.9286 328307.8781 181245.247 618934.4634 408103.0759 390024.4342 709628.0145 572573.6415 442433.8003 1792168.435 2218205.157 2437854.991 D-Glucose 62183.59267 87876.48534 121068.1541 25613.85673 20131.24562 38647.42824 6119.365393 9464.575565 13015.42298 7527.643604 9898.712049 13420.99494 L-Glutamine 36357.91093 36030.15417 50764.13742 74372.88461 75511.33619 81994.00395 178325.894 137376.5863 170728.9848 56524.58326 68038.00266 79179.95544 Prostaglandin A2 53510.62674 45583.76592 69112.86288 40540.79983 91421.96685 111094.13 180082.2013 137800.2431 149430.9159 129382.9001 116160.5934 141779.8024 Prostaglandin B2 36247.88729 36621.95471 30162.74809 24415.23221 28092.13716 35330.97726 89842.39518 92969.58244 79465.0473 43520.75012 38941.31807 46015.25085 12-Keto-leukotriene B4 141932.1479 148668.3192 171727.6082 177045.6787 154453.9523 166617.3459 127953.4226 317992.7776 302217.03 333013.5116 158876.0956 L-Cysteine 31774.03894 40401.55942 70409.91714 50302.78334 68039.59345 87821.83886 68586.85653 67593.07966 107822.108 85474.72058 154221.1048 186954.8309 Uracil 223494.5314 208603.7139 278612.3542 232850.6088 213323.3475 1922274.915 685965.1474 997745.2067 1249558.809 2171612.202 2332520.861 2910702.991 metabolite_name PUBCHEM ID KEGG ID HMDB ID quantitated m/z retention time L-Octanoylcarnitine 11953814 C02838 HMDB0000791 288.2191072 11.92166667 Lithocholic acid 11740284 C03990 HMDB0000761 415.2541242 8.70725 Histamine 774 C00388 HMDB0000870 150.0408924 9.0312 L-Valine 6287 C00183 HMDB0000883 118.0866273 1.70475 L-Isoleucine 6306 C00407 HMDB0000172 132.1024711 2.572183333 L-Leucine 6106 C00123 HMDB0000687 132.1024297 2.898366667 Saccharopine 160556 C00449 HMDB0000279 299.122064 11.42255 19-Hydroxytestosterone 16395893 C05294 HMDB0006769 343.1617709 2.048133333 Hypoxanthine 790 C00262 HMDB0000157 137.0463487 2.2482 3-Oxododecanoic acid 439719 C002367 HMDB0010727 429.3192849 15.72143333 5-Aminoimidazole-4-carboxamide 9679 C04051 HMDB0003192 253.119331 5.0184 Carnitine 2724480 C00318 HMDB0000062 162.1133949 1.3596 11-Deoxycortisol 53477676 C05488 HMDB0000015 347.2230728 13.40768333 L-Palmitoylcarnitine 11953816 C02990 HMDB0000222 400.3445587 15.49355 8-Hydroxyadenine 5355054 HMDB0000542 152.0572855 4.517 Thromboxane A2 5280497 C02198 HMDB0001452 353.2336005 11.81293333 Urocanic acid 736715 C00785 HMDB0000301 139.0506651 1.9744 L-Phenylalanine 6140 C00079 HMDB0000159 166.0872123 5.706066667 Inosinic acid 8582 C00130 HMDB0000175 349.0565104 2.027783333 S-Acetyldihydrolipoamide-E 24906332 C16255 HMDB0006878 250.0946394 6.27745 Ornithine 6262 C00077 HMDB0000214 133.0970704 1.09945 Guanine 764 C00242 HMDB0000132 152.0571528 1.883616667 Niacinamide 936 C00153 HMDB0001406 123.0556907 2.2108 (R)-3-Hydroxydodecanoic acid 5312804 NA HMDB0010728 239.165068 14.9044 Glucosamine 439213 C00329 HMDB0001514 202.0712474 3.6832 all-trans-18-Hydroxyretinoic acid 6506224 C16679 HMDB0012452 317.2112472 11.82786667 Glucose 6-phosphate 5958 C00092 HMDB0001401 261.0374709 9.122133333 Citric acid 311 C00158 HMDB0000094 193.0351722 9.16905 Glycolaldehyde 756 C00266 HMDB0003344 98.98395375 14.92973333 dGDP 439220 C00361 HMDB0000960 428.0371112 2.153333333 D-Ribose 5779 C00121 HMDB0000283 151.0614847 6.272483333 Adenosine monophosphate 6083 C00020 HMDB0000045 348.0724439 1.896283333 Cytosine 597 C00380 HMDB0000574 112.0505172 2.388633333 Fumaric acid 444972 C00122 HMDB0000134 139.0025477 2.145633333 Glycine 750 C00037 HMDB0000123 76.03892947 7.5433 Guanosine 6802 C00387 HMDB0000133 284.1006593 4.586766667 L-4-Hydroxyglutamate semialdehyde 440851 C05938 HMDB0006556 148.0610662 1.3436 Oxidized glutathione 975 C00127 HMDB0003337 613.1621846 2.64895 Glutathione 124886 C02471 HMDB0000125 308.0930694 2.0311 gamma-Glutamylalanine 440103 C03740 HMDB0006248 219.0954151 10.81571667 Dihydrouracil 649 C00429 HMDB0000076 115.0537426 7.257666667 Adenine 190 C00147 HMDB0000034 136.0621053 4.014766667 Cimetidine 2756 C06952 HMDB0014644 253.1194592 6.898716667 Oxytetracycline 54715139 C06624 HMDB0014733 499.1188155 5.557383333 (R)-3-Hydroxydecanoic acid 5312798 NA HMDB0010725 227.1029158 6.55795 Creatine 586 C00300 HMDB0000064 132.07669 2.043766667 Myristic acid 11005 C06424 HMDB0000806 267.172924 14.92641667 3-Oxodecanoic acid 5282982 NA HMDB0010724 373.2744155 13.9665 LysoPC(16:0) 460602 C04230 HMDB0010382 143.1081122 11.52541667 2-ene-Valproic acid 6437068 C16653 HMDB0013902 143.1068093 10.59868333 Taurine 1123 C00245 HMDB0000251 126.021765 1.79945 Estradiol 5757 C00951 HMDB0000151 244.1914345 13.1219 L-Proline 145742 C00148 HMDB0000162 116.070832 1.4196 S-Adenosylhomocysteine 439155 C00021 HMDB0000939 385.1311226 3.230916667 ADP 6022 C00008 HMDB0001341 428.0370804 2.390216667 L-Arginine 6322 C00062 HMDB0000517 349.2385671 12.25815 L-Glutamic acid 33032 C00025 HMDB0000148 148.0606318 1.360733333 L-Lysine 5962 C00047 HMDB0000182 147.1130176 1.092283333 L-Methionine 6137 C00073 HMDB0000696 150.059047 1.973666667 L-Tryptophan 6305 C00078 HMDB0000929 205.0984705 7.25435 L-Tyrosine 6057 C00082 HMDB0000158 182.0822466 2.606933333 N-Acetyl-D-glucosamine 439174 C00140 HMDB0000215 260.0592783 9.037733333 Sphingosine 5353955 C00319 HMDB0000252 300.2910973 14.56981667 D-Glucose 5793 C00031 HMDB0000122 361.1399297 9.259583333 L-Glutamine 5961 C00064 HMDB0000641 169.0609111 5.166816667 Prostaglandin A2 5280880 C05953 HMDB0002752 335.2222698 14.31915 Prostaglandin B2 5288144 C05954 HMDB0004236 335.2222713 13.36825 12-Keto-leukotriene B4 5280876 C05949 HMDB0004234 357.2135823 2.117433333 L-Cysteine 5863 C00097 HMDB0000574 122.0268857 3.891433333 Uracil 1174 C00106 HMDB0000300 113.0345199 2.519766667