database_identifier chemical_formula smiles inchi metabolite_identification mass_to_charge fragmentation modifications charge retention_time taxid species database database_version reliability uri search_engine search_engine_score smallmolecule_abundance_sub smallmolecule_abundance_stdev_sub smallmolecule_abundance_std_error_sub C14 C9 HG C18 HO C22 C19 HAO C16 HAL HDB C23 HL C7 HK HP C24 C6 HBH C25 C13 HAC HAM HCZ HAB HJ HBW C10 HDF C4 C15 HU HC HY HQ C5 HBZ HBI HN HAD HE HCH HDC HS C3 HA HT HCM HCO HDE C2 HCJ HCK HDD HCP HCU HBL HBD HCD HDA HF HCV HAZ HAG HBF HBV HAF HCF HCI HBR HCQ HAK HAV HBY HBM HI HAX HD HCS HCW HAR HAN HAE HAP HBE HCT HR HZ HV HAJ HCL HAU HBJ HAT HBK HBG HBB HCR HBA HAH HCN HAA HB HW HM HCY HAI HBC CHEBI:17418 C5H10O2 CCCCC(O)=O InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7) Valeric acid 159.1 47,76,159.1 (M+H)+ 1 268 NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606 Homo sapiens MSI:1 0 0 2230.1835 0 0 0 4637.678267 0 0 0 0 0 143381.3559 0 235585.5953 0 0 4744.326857 0 0 0 80962.51989 0 0 61201.90561 136233.9891 0 0 0 146446.5854 0 194174.9275 410903.7409 202985.4626 403414.641 19834.98337 0 93052.42611 223600.6627 228352.3409 248781.3508 62983.40322 0 407643.4514 97933.88989 519439.8695 202596.8861 95458.35588 356938.4781 17672.31167 272947.7717 111212.4791 91590.43 22207.83544 120850.5835 92427.02576 259894.3744 103953.3983 95480.17944 732504.7132 41180.57506 62373.41111 9672.008824 0 34874.79167 0 22375.29933 175515.56 404134.92 17778.33318 113934.922 0 7912.455294 0 16662.42421 20215.62717 124878.1347 33623.2385 364791.1619 99591.33667 0 0 0 0 154755.3976 131282.2884 0 241077.1582 4819.568063 0 447883.4629 41488.75747 38612.68158 0 57709.14728 407885.8451 132767.9936 44938.23353 79476.47528 0 62013.06533 551551.2023 42005.09506 5515.65 380.9424706 0 0 126822.2459 CHEBI:20067 C4H8O3 CC(O)CC(O)=O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7) beta-Hydroxy butyric acid 147 117 (M+H)+ 1 329 NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606 Homo sapiens MSI:1 1098.756222 2131.25579 2389.044352 2607.450566 3181.793541 3318.685919 4789.511555 4878.188087 5197.987253 7218.102602 8547.023233 10725.3748 10896.33752 10921.81288 11083.9204 11103.19929 11601.04232 11728.71343 12153.94087 12341.22794 12656.70401 12850.9157 13299.75484 13320.98703 13380.18247 13952.21774 15579.33306 15658.23671 16229.99333 17182.28496 17636.77516 18041.90398 20003.34225 20946.79555 23508.50188 24217.03567 25530.94149 25753.58261 27022.83611 30059.76867 31506.75694 33591.19672 37554.57188 37744.94707 38193.8874 52130.21894 59317.37461 66752.15079 85687.16692 110454.7605 117148.2072 119729.4653 124305.9331 130527.6236 134341.786 137165.0096 147051.0207 150567.0244 162382.888 198564.972 231506.1445 243272.61 245532.863 245635.3694 254495.5264 294859.4219 339544.6142 359911.5305 501270.695 574496.9068 637266.3681 640624.2348 876737.9509 1163448.309 1215948.655 1269860.275 1371879.951 1510342.996 1564257.927 1755407.149 1779467.019 1814389.672 1819040.488 2369426.287 2504137.868 2577791.894 2686066.966 2804797.425 2877642.476 3092852.773 3325570.108 3607015.619 3904486.213 3961211.28 4475357.903 4483517.676 5340604.645 5874908.141 5878711.077 6047672.041 7290092.064 7990539.156 8070742.798 8656660.292 10400000 10400000 13000000 13700000 CHEBI:20067 C4H8O3 CC(O)CC(O)=O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7) beta-Hydroxy butyric acid 117.1 (M+H)+ 1 328 NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606 Homo sapiens MSI:1 580.6922951 1001.271455 1176.556562 990.7197216 2690.644765 3547.405986 2740.130593 1597.537494 1156.425462 3364.661832 1555.441701 4263.909316 6666.498255 6940.469832 6043.366407 14825.32767 5347.43519 8764.342222 4438.685698 6155.283042 1267.369761 7839.410821 18848.63647 10285.887 9233.655975 9278.396014 27047.64765 1974.54061 12258.58032 10481.35066 5746.064611 11746.70452 7564.207556 11941.64961 15129.29435 16271.74074 8460.866064 17837.45506 9930.121889 19082.94487 23089.38525 23080.15994 19384.86647 26224.74125 23071.09825 26269.38053 19193.98412 45738.17931 61552.36376 13151.29447 63262.79469 80768.3745 82862.99682 89737.29231 45621.10535 69625.06147 55715.31741 100431.2179 110293.533 126680.2188 160619.5451 170788.1898 140543.7242 165108.4062 121426.7485 196084.6606 197123.8241 242465.0448 344655.6009 390696.8934 444160.2171 417612.573 601081.951 793868.0771 823537.447 865470.375 942067.6761 1045858.086 1095855.064 1190659.739 1199192.774 1223108.175 1222998.506 1605144.996 1730199.259 1793884.813 1808905.703 1935375.265 1977344.875 2073673.144 2286863.304 2476798.625 2693149.907 2702100.903 3105275.541 3121759.038 3748243.742 4064326.367 4052843.128 4186452.019 5069613.516 5532923.136 5600411.787 6054196.133 7276659.641 7427497.963 9273677.619 9683675.915 CHEBI:16449 C3H7NO2 CC(N)C(O)=O InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6) Alanine 101.8 (M+H)+ 1 363 NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606 Homo sapiens MSI:1 315.5524906 297.6807805 37.07189795 561.0428087 22.92231351 12.84408893 28.00236123 718.5023733 440.550443 799.0141279 383.8499162 440.5425537 708.2174479 576.5046573 648.3869143 245.6021258 898.4825799 79.4587466 400.7001558 357.5710864 399.7089018 267.4221934 222.2740398 975.0842038 466.3647048 387.3141679 566.357574 483.3554088 421.565532 1102.41424 625.57645 828.260611 452.6046744 975.3970843 1102.3135 1700.5725 969.843828 5027.829882 149.1199887 848.9097675 117.5383188 430.171799 308.9971871 427.8564078 605.233773 747.6999254 530.6897951 577.9559075 31.74363682 1785.456336 2398.1535 86.45505866 1165.109836 3154.77175 3735.42375 2854.072941 12901.27712 2348.142401 988.6494349 35528.55059 856.0363527 4362.898235 4113.644294 863.2558888 4556.203687 735.116032 39.01965799 10247.71 321.6990915 6864.497583 1014.30975 388.2451199 475.8263419 692.6225205 1688.109631 1296.929673 4924.005882 1070.388453 290.4821535 1105.265275 407.2146025 1089.336125 345.5628546 1242.819634 453.647199 1271.646281 1955.131789 8386.920614 11632.51658 765.6868861 550.5265492 21017.48929 854.9691278 3267.784059 1317.996646 8301.905136 11661.43138 64743.0872 11646.15609 897.0446258 73482.58112 6424.873412 2411.937137 6219.710588 331.6671326 401.3713694 2614.797222 2556.813159 CHEBI:27266 C5H11NO2 CC(C)C(N)C(O)=O InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) Valine 144.1 (M+H)+ 1 458 NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606 Homo sapiens MSI:1 7394.341167 16739.32976 0.764494193 43428.20506 12.77427972 14.73292554 30.27282295 34135.49118 20703.08644 54752.27347 32283.92012 66172.15006 43778.22935 15200.17889 15686.11128 2478.034588 79212.36812 23.34806772 16529.00982 24114.26912 31401.61517 7466.167059 7332.57 31610.20924 36383.32176 44415.29647 28594.04822 18232.58022 35475.74471 91481.15859 17492.03911 31532.72294 66390.48582 46747.13771 104455.6141 91128.54611 49484.56028 442968.4076 289.0160374 51862.75994 9160.188167 14546.67044 31608.50861 41043.30671 22342.00871 27425.56765 37167.46518 57566.20924 422.9935219 132147.7216 70114.35606 72.67155668 140676.1761 67740.96124 335492.6073 237024.0847 952957.3632 185031.9265 14366.11583 3553098.9 223158.2368 202047.993 295348.7898 56594.00435 386974.2671 32408.21667 284.8813865 581241.8689 7806.648706 304150.8812 95309.66859 1360.609412 34534.458 6530.122056 37156.01353 162465.093 222327.2631 28923.76324 212.1284147 26101.42994 8533.416706 24543.212 51375.32153 87557.98553 368414.8835 26503.73733 46327.64294 530539.1132 1651705.48 50561.52459 32541.57159 1394185.697 12962.05706 261321.1909 60431.97189 539726.3921 1575546.377 4624267.521 432522.3865 31058.06517 5435280.681 339328.1522 173932.7517 1273535.754 652.9936041 39086.30065 50295.09388 101060.7529 CHEBI:15603 C6H13NO2 CC(C)C[C@H](N)C(O)=O InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 L-Leucine 158.1 (M+H)+ 1 505 NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606 Homo sapiens MSI:1 2023.596667 20833.88876 34.01442183 48250.29547 8.641840693 24.93264322 10.21540501 34953.18935 19688.77112 51891.31889 34964.25882 59230.06518 49227.08082 19718.54418 16977.47756 3351.759353 93979.80529 12.04864268 22279.79065 24166.56282 39004.13647 4526.080389 4760.635765 27732.84088 38050.07111 52855.93094 20460.96212 18555.1355 47798.85 104765.2867 6655.685882 50973.38524 111183.2441 60767.88744 201198.3157 96466.61912 36927.42606 647607.9256 286.7692091 91131.13429 11931.4915 14875.45994 33334.6565 51660.83753 41093.31018 60316.53294 41663.57876 53908.72083 91.77380171 182238.5817 120846.7663 24.47884014 132235.0671 20618.73 474719.5901 311865.8788 1330258.736 225707.2687 1099.603082 5314292.513 87186.119 162369.4924 214661.4639 61803.28333 524416.9325 34014.50378 94.71246896 337214.938 3097.902529 405462.6724 104537.0266 40.54507554 30896.03753 128.2068319 10396.14141 162502.8819 149532.0461 25519.27572 148.2745042 8121.174353 7987.577294 19529.67233 56587.13365 84193.24294 465209.388 26803.00756 49.61357657 853621.7388 1232876.41 40663.72317 7181.032765 2060783.872 1561.120336 230701.1268 65132.38324 423280.5236 2370246.191 6418104.544 629927.6908 49897.35635 8001698.521 365815.4665 161570.7561 1287351.947 25.66534963 39552.354 31230.03018 34398.13461 CHEBI:15603 C6H13NO2 CC(C)C[C@H](N)C(O)=O InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 L-Leucine 159.1 (M+H)+ 1 505 NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606 Homo sapiens MSI:1 230.2231076 63.52332675 32.48568377 8471.962059 18.0351458 4.911211695 9.080797324 5696.440722 75.55515278 7839.811 5676.348176 12203.51876 8130.301611 82.68391974 2836.024507 124.678755 15883.92688 19.95652551 51.87300329 36.80276198 9928.595 1248.735392 85.5956492 8125.339222 6198.405444 9078.499611 3366.264176 6467.624471 7404.326471 18107.74535 1596.598812 8405.545235 16358.61765 10387.80683 31000.62494 16524.42935 7909.86 92489.24382 303.5930027 14694.54833 1958.618396 2589.443043 77.45291489 7718.993097 9301.024634 9763.681708 7240.670478 7279.894588 5531.424329 27788.76833 28179.25213 2023.809076 20732.73671 6382.578375 78285.50194 47511.81983 197168.4906 37118.60682 6184.017 805394.0679 13297.29361 24890.1975 33359.18559 10110.62541 78871.12306 6491.671941 51.89993345 62473.80406 3088.489838 64665.55694 16625.52967 80.34318555 8343.968431 471.1487613 11696.61335 24531.85535 26406.39817 3171.436453 4353.644706 2406.398037 131.6021338 4743.993937 13864.53283 380.6036646 72461.89959 5690.473691 11822.48941 127830.3743 179155.5644 9055.214556 8142.52071 330860.4082 21691.20018 38036.22776 15767.79983 73462.98235 352828.9038 951540.8941 99788.98712 319.3899112 1193887.038 68796.65094 27868.72818 186590.8133 883.3136781 82.74423193 879.6102377 21165.20947 CHEBI:17191 C6H13NO2 CC[C@H](C)[C@H](N)C(O)=O InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 L-isoleucine 158.1 (M+H)+ 1 524 NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606 Homo sapiens MSI:1 510.3997049 14207.31939 61.53467031 3952.028235 9.017138625 22.6671309 8.325026311 25401.76306 17775.66124 38319.07182 31703.65 53754.11259 32968.05471 14097.04353 7984.905353 572.3481133 76542.71718 16.19301471 17117.982 18371.00106 3074.098533 4487.334353 5632.070294 28125.23453 28208.06471 35387.29765 18941.77271 3189.763733 38354.37294 72768.79112 5277.133529 28492.81729 66468.35382 27368.69347 78890.20835 62023.00712 4454.889353 533122.1169 211.8268558 48007.14882 8286.071294 12900.132 22390.5 33569.50553 21409.11953 24507.80788 21988.16735 46308.17594 125.0478269 135199.0784 56098.55012 18.3600143 98123.07353 34089.77065 409104.3489 219426.9 986081.418 158000.661 711.1665995 3785078.025 61053.41567 73181.41518 171162.6432 47478.10447 423933.0656 23731.03641 2428.516778 278561.7719 5612.985 256812.8628 76452.58176 44.30138269 28348.98256 4150.927647 18369.21388 78027.55306 110998.8518 11217.95418 79.1052123 6778.995882 9477.70725 5426.721067 6966.514059 53416.51765 341400.7235 20774.34265 2206.300716 550457.6712 877307.2209 44060.47825 11729.17872 1552658.529 2128.800316 7412.343529 54299.952 306362.4851 1718200.553 4221648.9 423375.9501 10993.51112 5267701.875 360548.8959 168256.7164 833765.5027 9.576254099 8809.771765 15717.411 33843.55726 CHEBI:17191 C6H13NO2 CC[C@H](C)[C@H](N)C(O)=O InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 L-isoleucine 159.1 (M+H)+ 1 524 NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606 Homo sapiens MSI:1 84.63758794 138.3229837 10.3189819 5106.866471 7.890376285 21.91050465 88.91614046 3772.017529 577.0007936 4898.431588 4029.753 6601.221529 4311.268824 392.4181333 1117.501641 67.98358402 10917.02588 39.15997458 503.6943798 614.3808021 3851.8575 573.3908987 280.0953272 887.6110815 4031.959235 5086.437 760.0282237 711.5364351 6084.184118 10800.36794 154.9905 3018.218376 10192.3825 3843.044702 11730.04931 8174.673596 1355.836519 78110.00153 96.72097549 7197.378218 735.3777283 1874.859667 853.4531269 4611.586484 2996.837501 3453.77061 3485.372043 5933.999647 369.7719427 19296.37747 8747.656593 55.84235408 13514.08882 5118.459979 60535.881 33673.55588 146875.4614 23134.04841 278.199508 551681.9917 8799.842389 11265.66741 24931.11971 592.2220518 61148.13724 562.2396036 507.7175089 41317.23161 1277.406722 38470.99076 11723.23059 133.6485823 4823.824721 450.7700545 2573.065836 11007.63424 16194.07706 1543.136901 352.7251737 2459.072067 1055.825119 1818.759098 7155.840176 1393.381911 50880.07294 2394.911603 1166.053807 80399.09171 127146.9928 6679.852941 2224.246903 227806.6511 717.043603 27218.68306 7988.322196 45579.49941 249004.3055 612917.7316 61409.22406 1690.933272 772515.45 54588.13994 22225.97012 120311.7856 21.44729726 4688.212959 1644.032792 7110.7145 CHEBI:15428 C2H5NO2 NCC(O)=O InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) Glycine 174.1 (M+H)+ 1 536 NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606 Homo sapiens MSI:1 243.3800862 689.0634076 2634.646778 997.0679186 13.14999383 7.177924786 16.26976187 1262.027064 884.2102417 1984.406762 399.7054602 1099.095129 85607.85018 689.3894451 11339.18645 1231.639554 857.3220278 14.30776318 1174.524649 783.4108043 676.8353935 66565.30712 1985.072379 724.2971936 95774.96806 80940.73235 605.5651015 937.547266 1296.695825 231988.239 104216.0119 100703.1727 62521.515 51117.14882 56062.14706 159108.3715 941.0076258 521722.089 5464.883118 143378.8083 25666.42294 69283.81641 1926.909466 92536.19365 47578.49312 57814.89225 38213.0665 245189.5369 1920.681254 119413.6316 140313.0365 143.0482221 211838.3672 379142.3456 795428.8724 223666.2874 333424.287 372300.6494 47254.92078 3486985.914 40255.59924 158546.1187 661642.4875 788.714608 453769.3471 626.173204 12.88238455 1245498.278 60402.43 190224.6533 151206.678 72.45904117 209225.7672 119.9354234 434583.9799 144326.5002 770432.0993 60686.65482 232.7679362 54802.90453 1274.431943 732.1755731 1415.929611 2030.997606 252475.9205 521903.3993 577.4105876 302418.6999 1039482.671 754.6334474 53122.38935 553190.3036 38370.98382 644.4250209 424313.8015 937202.5753 1476047.362 3904738.913 556995.3247 941.5808633 7709630.522 1844471.531 973640.0965 481820.8463 1785.487497 841.6939682 537.1383218 74787.20167 CHEBI:37684 C6H12O6 Mannose 173 (M+H)+ 1 976 NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606 Homo sapiens MSI:1 54.16179625 192.4790264 533.2431176 96.65657648 6.01142575 53.26775762 64.70815905 20.6790322 61.6541155 40.2219215 137.5994803 25.53869876 279.5070867 361.9858428 5812.998882 1193.143016 159.1962448 11.67403386 76.67296907 221.2027631 32.33239671 640.3311304 22.90059036 118.8301614 1235.522438 785.512875 133.0459436 171.7760966 21.79572601 3052.103824 23.664625 4493.823353 12046.25594 3890.77253 13391.92412 63626.55353 221.4356738 2319.596555 6759.247765 18354.32735 1228.226961 12752.03012 238.3262976 5553.631667 62584.11476 10344.99282 1883.15843 21769.44988 30854.81329 11811.88853 146642.4089 15474.35647 1445.249252 28042.40435 61718.78753 1462.735544 42329.68882 10957.61513 38276.92725 153692.4528 4254.649658 722.5769199 184118.29 37.57573168 2665.306887 231.6652815 213.3253499 71907.66265 16312.20088 25515.12971 2378.044968 9.385886162 47617.85368 38.72336581 25758.61556 23376.66889 111168.4029 14565.13306 7454.233194 79232.976 484.6718584 64.67367476 167.3291298 303.2522121 8296.355009 22820.88133 255.2387282 156190.4268 7934.735129 132.6621548 49751.163 150734.5078 43890.24563 478.6974222 88582.86582 12266.2679 3893.390228 106098.5465 117275.3153 644.2924294 132088.104 45271.49211 53375.07317 241001.563 1448.605714 162.1222085 603.7163911 76464.14325 CHEBI:17234 C6H12O6 Glucose 173 (M+H)+ 1 976 NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606 Homo sapiens MSI:1 54.16179625 192.4790264 533.2431176 96.65657648 6.01142575 53.26775762 64.70815905 20.6790322 61.6541155 40.2219215 137.5994803 25.53869876 279.5070867 361.9858428 5812.998882 1193.143016 159.1962448 11.67403386 76.67296907 221.2027631 32.33239671 640.3311304 22.90059036 118.8301614 1235.522438 785.512875 133.0459436 171.7760966 21.79572601 3052.103824 23.664625 4493.823353 12046.25594 3890.77253 13391.92412 63626.55353 221.4356738 2319.596555 6759.247765 18354.32735 1228.226961 12752.03012 238.3262976 5553.631667 62584.11476 10344.99282 1883.15843 21769.44988 30854.81329 11811.88853 146642.4089 15474.35647 1445.249252 28042.40435 61718.78753 1462.735544 42329.68882 10957.61513 38276.92725 153692.4528 4254.649658 722.5769199 184118.29 37.57573168 2665.306887 231.6652815 213.3253499 71907.66265 16312.20088 25515.12971 2378.044968 9.385886162 47617.85368 38.72336581 25758.61556 23376.66889 111168.4029 14565.13306 7454.233194 79232.976 484.6718584 64.67367476 167.3291298 303.2522121 8296.355009 22820.88133 255.2387282 156190.4268 7934.735129 132.6621548 49751.163 150734.5078 43890.24563 478.6974222 88582.86582 12266.2679 3893.390228 106098.5465 117275.3153 644.2924294 132088.104 45271.49211 53375.07317 241001.563 1448.605714 162.1222085 603.7163911 76464.14325 CHEBI:17234 C6H12O6 Glucose 73 (M+H)+ 1 976 NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606 Homo sapiens MSI:1 3801.857198 10098.32956 52662.43376 9922.786619 1111.41586 5790.696374 12014.52661 1863.439643 5823.104763 6030.855204 35280.92756 10236.30942 75213.02463 16313.53736 620981.6501 15699.38857 15210.61268 5380.095474 14861.77717 10080.68687 5405.033961 110466.9756 3002.605273 20527.91037 158413.9588 56682.24 12633.35126 7820.510866 3925.594187 431590.7951 9850.209312 434877.4234 1261163.106 482458.7167 1485121.225 6201801.245 17631.39258 261361.0864 753169.0691 2068026.36 199340.3068 1402237.783 13780.44754 558948.3369 6079405.159 1020825.814 258059.4911 2282076.331 3156857.276 1266681.428 13700000 1580984.54 145472.9995 2972707.09 5955207.226 209454.9133 4181565.395 1213665.916 3809477.142 17300000 398383.2293 59949.8112 17000000 10858.25918 373457.9361 10590.31708 10975.65975 6608440.351 1591852.089 2685647.157 297571.7986 3668.379748 5033108.414 9156.07325 2774161.669 2436548.884 10300000 1515855.211 823664.5635 7705368.394 25151.0478 8663.64035 15748.34587 46507.28806 379073.8459 2499999.608 21047.43228 14600000 1049245.357 9322.827822 4931099.123 13700000 4473666.229 28006.01482 8414913.824 1924447.56 376509.5789 9777087.923 11000000 47278.5973 12000000 4429910.819 5366470.18 22100000 674718.693 37063.9204 58908.63009 7401197.664 CHEBI:17234 C6H12O6 Glucose 147 (M+H)+ 1 976 NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606 Homo sapiens MSI:1 899.6876154 1894.64243 24176.39529 2515.788978 311.4819972 372.8743033 1833.468466 583.0813153 2119.303241 1276.379426 13392.1572 3024.228031 33511.02612 5439.850247 297064.8932 5118.084047 4028.159354 516.2338956 4012.1762 2856.858096 1755.80889 43575.76882 486.9191097 4494.328017 69662.46865 25532.30647 3157.774062 1842.087759 1704.754842 200771.0017 3260.531647 195718.5461 627400.7979 224424.5818 738154.9655 3250136.269 5180.816862 108669.5094 367386.5679 1025911.663 92736.36011 691085.9434 5094.563934 265939.0687 3238669.061 490667.6435 118200.9521 1147800.658 1605171.715 620579.7138 7514305.773 792003.8255 64117.23587 1497693.263 3104230.722 87252.79076 2100614.335 579168.4426 1981882.611 9476737.141 186440.5206 12420.82038 9403965.139 2912.635231 150354.1543 3080.491336 2132.167101 3431908.427 779325.0829 1338074.169 141124.6491 666.3979175 2476900.645 2883.713786 1325281.669 1237266.028 5605527.994 759051.9668 399501.1124 4047990.882 6556.794311 2248.162217 4949.372691 20346.7037 609663.0727 1225154.025 3661.632295 8023770.573 398170.091 2907.808851 2584104.927 7562283.654 2302312.468 9539.002429 4502669.768 585494.1862 77867.34834 5078545.434 5893370.873 13146.00402 6249302.759 2275649.625 2858862.395 12000000 178394.4824 14311.3156 19326.24974 3906839.101 CHEBI:15756 C16H32O2 CCCCCCCCCCCCCCCC(O)=O InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) Palmitic acid 313.2 (M+H)+ 1 1045 NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606 Homo sapiens MSI:1 563.0570068 444.7318129 21487.46057 560.6937767 46.2150611 27.95612811 108.2295111 328.6212795 389.1126081 543.9357047 923.7655881 251.2678282 308697.6135 679.6162033 85689.76789 731.9596278 486.2477968 33.88843954 926.8408908 424.3788154 445.5318061 477402.8058 148.6661276 565.5986392 212000.5061 329543.4935 502.570168 346.2366861 390.7747489 553547.7524 562.31775 670206.8831 105360.1319 594784.7936 182123.1077 495478.9033 649.6699229 447329.1394 363918.3161 483496.5351 35150.013 377603.8212 607.4981787 289570.0982 752173.1984 258341.9656 640691.0333 322600.321 408972.9899 301743.7822 2332636.553 5770.683579 567744.0547 262393.1835 485244.7481 509369.3699 702385.0099 1242312.943 82735.23789 1251431.515 413521.5919 403536.5021 529882.5791 447.5485176 521985.4661 482.4548808 96.60671834 542142.8947 808603.8326 540607.7509 455596.1604 262.4293771 627154.9793 547.0408811 394398.4538 313504.6439 707625.5856 451576.7624 5609.408056 525630.7366 1446.342304 584.695141 918.1359828 1137.477628 604286.1273 501425.6421 104.1133387 723828.5547 223681.9373 275.1087087 285209.4902 925160.7775 479303.7825 1199.187808 435203.0324 1037245.397 767695.6498 704118.3364 510557.2894 637.9291222 884464.4535 902619.9849 610235.4844 495154.9779 17036.6445 610.1446684 1394.068971 366901.9627 CHEBI:28842 C18H36O2 C(CCCCCCCCCC)CCCCCCC(=O)O InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) Stearic acid 117 (M+H)+ 1 1155 NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606 Homo sapiens MSI:1 409.6617061 893.7940608 1294.841137 1076.209463 118.3693239 538.0287517 661.8395917 338.7209962 269.504655 626.8840853 1038.061371 1470.048251 134499.7932 1364.97061 14215.98005 932.8374318 2116.830605 104.689723 3923.553683 2396.702839 502.381622 171874.143 454.257612 892.5004645 73862.48656 144543.6201 1265.754684 2293.870964 366.3936701 262377.7528 537.12225 352075.1998 30040.96742 300639.0492 64665.59647 177697.7271 2087.319154 180172.0472 138777.9528 219393.4717 3258.253785 131088.7552 600.8009237 99140.13211 217577.1425 106134.8474 295316.5807 110642.7939 66999.84633 130362.4832 605002.2888 1943.7729 288780.45 56307.21277 232669.3611 272899.3242 306063.2276 641752.5574 14365.54795 555196.2462 176291.9141 194184.6176 243798.7588 792.8861227 249726.1133 840.1627253 275.7894274 287368.4186 299650.1871 261498.8268 182296.2404 461.7855992 248103.4796 1060.244182 136551.9077 71905.37241 250339.924 144167.2581 4587.706959 243431.0179 4469.960475 1160.544869 1878.757373 3457.578323 221066.8703 182044.1182 1373.327866 373269.7573 90770.80614 1038.046794 75336.55921 378998.1872 113966.5033 7091.272598 157705.664 421376.5747 333217.3861 383135.7526 180167.0179 2382.729999 489334.9288 441003.4005 230316.7262 194844.5465 5281.013963 1700.312078 4768.795269 26662.11507 CHEBI:28842 C18H36O2 C(CCCCCCCCCC)CCCCCCC(=O)O InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) Stearic acid 341.3 (M+H)+ 1 1155 NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606 Homo sapiens MSI:1 45.1417858 95.47292896 4651.728545 217.734203 16.90990341 45.71204732 24.59761617 22.55633715 148.4790316 319.4707045 273.3323494 163.0048392 127176.4842 143.1866196 17358.81806 288.0518392 196.7520042 15.06152868 263.4693692 348.1408512 41.3637563 165754.8588 263.1690793 54.52912413 67586.5915 137623.6742 234.5103691 146.5922925 84.9183589 247040.8105 206.8845882 334504.1329 29886.25537 291216.3956 60467.33 164069.9369 271.4059085 165944.1931 135530.8567 205501.2861 8508.532474 125384.6801 337.2066004 90868.78059 203695.8173 95159.15106 284243.0109 100353.9118 60366.33726 124135.3334 587559.8647 2219.181952 284563.7967 52822.33939 214384.7431 255152.4412 270870.4706 617969.2272 17717.17032 516828.8594 167299.6887 182123.1435 215176.8167 48.85080377 236180.7002 265.4817972 13.25974565 248842.0805 284041.4702 244072.8072 178136.7914 0 230199.8764 307.1700343 128034.9774 66680.20059 221552.4002 135317.245 1974.896431 222124.1611 562.1291143 81.60668714 609.8347928 200.2583941 199181.0001 173457.2498 18.04043173 317475.4701 79671.24 156.3459328 67444.20911 343990.2875 145907.9499 666.6397835 143641.0133 395089.7527 312237.702 326747.106 165054.4435 608.3079934 426414.7606 384719.0686 205199.7429 171581.7563 3885.699316 285.09149 308.4556278 52107.29964