metabolite_name Nexus_D21_4neg-4 Nexus_D21_4neg-8 Nexus_D21_4neg-15 Nexus_D21_4neg-16 Nexus_D21_4neg-17 Nexus_D21_4neg-19 Nexus_D21_4neg-20 Nexus_D21_4neg-31 Nexus_D21_4neg-32 Nexus_D21_4neg-35 Nexus_D21_4neg-36 Nexus_D21_4neg-38 Nexus_D21_4neg-41 Nexus_D21_4neg-42 Nexus_D21_4neg-44 Nexus_D21_4neg-45 Nexus_T21_4neg-49 Nexus_D21_4neg-51 Nexus_D21_4neg-60 Nexus_D21_4neg-63 Nexus_D21_4neg-64 Nexus_D21_4neg-65 Nexus_D21_4neg-66 Nexus_D21_4neg-67 Nexus_D21_4neg-68 Nexus_D21_4neg-71 Nexus_D21_4neg-72 Nexus_D21_4neg-73 Nexus_D21_4neg-74 Nexus_D21_4neg-75 Nexus_D21_4neg-76 Nexus_D21_4neg-77 Nexus_D21_4neg-78 Nexus_D21_4neg-79 Nexus_D21_4neg-80 Nexus_D21_4neg-82 Nexus_D21_4neg-83 Nexus_D21_4neg-84 Nexus_D21_4neg-85 Nexus_D21_4neg-86 Nexus_D21_4neg-87 Nexus_D21_4neg-88 Nexus_D21_4neg-89 Nexus_D21_4neg-90 Nexus_D21_4neg-91 Nexus_D21_4neg-93 Nexus_D21_4neg-95 Nexus_D21_4neg-96 Nexus_D21_4neg-98 Nexus_T21_4neg-1 Nexus_T21_4neg-2 Nexus_T21_4neg-3 Nexus_T21_4neg-5 Nexus_T21_4neg-6 Nexus_T21_4neg-7 Nexus_T21_4neg-9 Nexus_T21_4neg-10 Nexus_T21_4neg-11 Nexus_T21_4neg-12 Nexus_T21_4neg-13 Nexus_T21_4neg-14 Nexus_T21_4neg-18 Nexus_T21_4neg-21 Nexus_T21_4neg-22 Nexus_T21_4neg-23 Nexus_T21_4neg-24 Nexus_T21_4neg-25 Nexus_T21_4neg-26 Nexus_T21_4neg-27 Nexus_T21_4neg-28 Nexus_T21_4neg-29 Nexus_T21_4neg-30 Nexus_T21_4neg-33 Nexus_T21_4neg-34 Nexus_T21_4neg-37 Nexus_T21_4neg-39 Nexus_T21_4neg-40 Nexus_T21_4neg-46 Nexus_T21_4neg-47 Nexus_T21_4neg-48 Nexus_T21_4neg-43 Nexus_T21_4neg-50 Nexus_T21_4neg-52 Nexus_T21_4neg-53 Nexus_T21_4neg-54 Nexus_T21_4neg-55 Nexus_T21_4neg-56 Nexus_T21_4neg-57 Nexus_T21_4neg-58 Nexus_T21_4neg-59 Nexus_T21_4neg-61 Nexus_T21_4neg-62 Nexus_T21_4neg-69 Nexus_T21_4neg-70 Nexus_T21_4neg-81 Nexus_T21_4neg-92 Nexus_T21_4neg-94 Nexus_T21_4neg-97 Urate 44908820.00 29599500.00 52805860.00 33858170.00 45129600.00 64339100.00 53656840.00 48018850.00 37656400.00 57860720.00 50850410.00 33427610.00 48285920.00 41425290.00 51041460.00 62431620.00 35207900.00 61758360.00 49435920.00 37183060.00 55363830.00 44902340.00 32592610.00 61433760.00 70608130.00 30452160.00 51150550.00 52111720.00 34998080.00 40390400.00 49063020.00 63050610.00 37607900.00 40024000.00 52295880.00 40701440.00 48061260.00 31086410.00 31702860.00 38026300.00 55096920.00 42060940.00 50933460.00 46695830.00 55111340.00 35511780.00 43246690.00 40591440.00 42682450.00 28872840.00 25251100.00 34714460.00 36964290.00 24431690.00 35328720.00 28598420.00 37950440.00 35096980.00 56403480.00 35017430.00 40733990.00 52361090.00 52394430.00 55895390.00 36994650.00 53203970.00 50782720.00 50112670.00 54233260.00 34278450.00 38564930.00 44323940.00 54430780.00 46462680.00 40552360.00 59166510.00 38072030.00 48958650.00 75461050.00 38547730.00 65599030.00 61535760.00 59668430.00 52428580.00 70352150.00 57357570.00 49513060.00 36476100.00 57366040.00 50594050.00 42880040.00 50859420.00 64138200.00 75154010.00 48363660.00 29809110.00 44882880.00 45542660.00 2',3'-Cyclic CMP 67980.16 57208.99 114250.90 143886.80 93080.30 89930.72 92648.04 106580.30 40295.59 82338.79 144789.10 81974.89 49048.79 83358.62 101479.30 109607.50 116464.60 75802.12 112762.40 114752.00 107902.20 135023.70 206347.90 97705.16 96250.30 146933.30 118315.80 142494.90 189189.80 171012.00 114238.10 66707.30 140839.50 92034.96 90834.62 108436.70 86842.02 177250.80 133930.00 117234.90 96752.96 104648.50 87637.91 176724.30 94878.37 144438.00 144103.60 109402.20 117780.30 80915.71 111169.40 107585.20 99290.96 88983.66 102505.00 100056.70 103456.60 69753.94 107079.10 82743.62 138710.70 142579.00 91833.94 83807.98 107525.20 106048.00 118256.40 92154.09 128832.40 110603.30 79090.59 106955.00 134267.80 131149.90 167753.50 97134.76 192726.00 96945.71 70974.41 117295.00 64473.69 150523.70 154439.10 173199.40 96990.69 173289.10 210821.70 119363.80 80905.16 238615.60 171514.30 69861.79 116748.70 34729.50 144411.80 132900.20 130323.40 131588.50 Phosphate NA 1113910.00 555969.40 1700104.00 682868.30 919591.80 391498.80 1384682.00 1057112.00 NA 606043.10 633983.60 NA 848412.50 NA NA 2483482.00 1362204.00 1122917.00 NA 187706.90 1522261.00 2053578.00 326445.10 965107.00 984648.20 281995.50 643668.80 928910.50 267009.60 1263901.00 796721.70 953056.70 1216737.00 NA 758235.30 NA 538265.70 NA 1752115.00 621428.00 515532.20 NA 927680.50 190886.90 583690.90 NA 494848.70 1004094.00 942694.90 1954062.00 1157368.00 1758515.00 2022350.00 1310191.00 1349026.00 1184371.00 1656622.00 326952.80 856952.80 1519698.00 1940416.00 931633.00 459671.60 1298220.00 373285.20 1891284.00 1663760.00 1444680.00 700888.80 1588892.00 NA 1293693.00 443061.90 977825.20 1606773.00 786044.00 248238.00 1173681.00 1014873.00 597040.10 1701254.00 541440.80 1678833.00 NA 991502.40 463682.10 1119793.00 1385223.00 621369.10 1900834.00 667232.50 NA 291917.60 1299450.00 1795127.00 1128354.00 1168162.00 D-Glucose 1403384.00 1245055.00 2227760.00 2249844.00 1017714.00 1879193.00 2408456.00 2804662.00 1878580.00 2060345.00 2163177.00 2002792.00 1748711.00 2221715.00 4032618.00 1604859.00 2070294.00 2318884.00 2091020.00 1702923.00 2605274.00 2132465.00 1251369.00 1894978.00 1857539.00 1539682.00 1739132.00 2039717.00 2014584.00 1688701.00 1881190.00 1914962.00 1710569.00 2034776.00 1866990.00 2330193.00 2320520.00 1843874.00 1930070.00 1608848.00 2070735.00 1977588.00 2179676.00 1608234.00 1921686.00 1627205.00 1878131.00 1949180.00 2451995.00 1259749.00 893712.20 1389862.00 1631266.00 1618651.00 1765241.00 1651246.00 1666074.00 1425405.00 1943416.00 1365504.00 1457919.00 1656547.00 2099153.00 1894753.00 2284848.00 1289619.00 1558361.00 1948940.00 2419780.00 1931965.00 2129622.00 1583698.00 1765384.00 1707730.00 2384577.00 1595483.00 1518773.00 1853280.00 1823194.00 1856132.00 1534414.00 1761879.00 1977220.00 2283986.00 1811038.00 2142082.00 2392938.00 2972600.00 1805682.00 1697618.00 2209637.00 2976081.00 2189240.00 1904280.00 1906521.00 1920236.00 1831940.00 2327939.00 Pyruvate 2182120.00 2475665.00 2884743.00 2362617.00 1395734.00 4926238.00 4047847.00 4993584.00 2438120.00 2803944.00 4659456.00 2998510.00 2655401.00 2944107.00 3282510.00 3435302.00 2791599.00 3420691.00 3888819.00 2592836.00 4097899.00 1584164.00 890949.10 3193764.00 4392074.00 3932602.00 3059385.00 4906508.00 4681928.00 2897646.00 2247927.00 1779684.00 3779041.00 2913615.00 2823110.00 4363290.00 4254004.00 3563856.00 2659190.00 3266947.00 3181925.00 3494958.00 1056453.00 2235555.00 4371614.00 2480283.00 3043420.00 2257016.00 4077964.00 3331084.00 829910.50 2811712.00 2880953.00 1890701.00 4152659.00 4166024.00 2716301.00 2689123.00 1355844.00 3275068.00 2354755.00 4090787.00 2419042.00 3570790.00 2340948.00 2170333.00 2822493.00 3606196.00 5658040.00 1980172.00 4631330.00 858459.30 4703336.00 822362.40 3623740.00 1560667.00 2381433.00 4113255.00 2095459.00 1851891.00 2485196.00 3286565.00 2789452.00 3059945.00 3677549.00 3947815.00 2637321.00 4879442.00 1679242.00 2911162.00 3267228.00 2743762.00 4158988.00 3708226.00 3340649.00 3598164.00 3542290.00 6246754.00 Lactate 16751510.00 16614220.00 19176020.00 19271500.00 42745750.00 28154470.00 23678460.00 24410410.00 17535620.00 17225110.00 27303440.00 19153160.00 21842630.00 21876360.00 23409420.00 22904390.00 22025260.00 23450370.00 27292830.00 26716820.00 22917820.00 28543230.00 23595150.00 26347910.00 25172800.00 30975740.00 26919980.00 35592390.00 30712830.00 32806990.00 28057870.00 27909600.00 33906570.00 28012730.00 33286550.00 27011320.00 21632570.00 26659860.00 24394120.00 26765010.00 27811460.00 34877410.00 19111370.00 24391550.00 22381570.00 20357040.00 27290370.00 22415730.00 24962530.00 22092550.00 25440910.00 22061200.00 15320750.00 19140310.00 28955220.00 23373780.00 21914980.00 19150260.00 17742730.00 39894640.00 23223820.00 29859600.00 19989460.00 20325140.00 23456840.00 20103120.00 22611490.00 24628210.00 39343820.00 17516690.00 20725700.00 22204450.00 24982290.00 25574510.00 27530610.00 32887130.00 26803630.00 28434900.00 27263130.00 22116810.00 26321480.00 27366340.00 24030270.00 32120550.00 25648690.00 26611080.00 53267190.00 29671790.00 29377050.00 24125100.00 24512780.00 36667270.00 32574070.00 26575140.00 27023020.00 22465050.00 23601540.00 44250060.00 Mannitol 24967.86 49471.41 18199.51 15602.90 269238.50 9583.21 12773.28 11449.81 10384.47 92717.26 11867.08 19174.42 12706.78 6278.34 8242.05 5580.85 7989.69 86761.30 33796.68 118742.80 11866.20 7206.48 2261.19 18375.06 9616.02 15183.75 40994.18 13810.16 22729.02 13069.07 10787.63 6577.67 12252.28 6703.58 37254.32 35595.39 14845.87 9900.51 3443.15 6127.50 16108.22 5463.63 6079.54 5994.69 11151.84 2409.66 26495.02 25361.76 28346.96 69875.50 6632.50 1907.44 22714.66 26578.32 5142.13 25636.08 1684935.00 114868.60 12198.25 22534.03 14709.88 155150.40 16935.92 273143.00 55909.11 31661.12 23352.84 138040.80 257855.80 14747.98 38114.61 17303.95 20397.03 52186.11 22594.24 16786.88 15868.50 45836.98 23838.30 18103.93 35812.84 23471.15 87264.71 18318.59 7486.90 50823.27 11313.25 37180.49 17824.62 10668.63 36939.37 33409.30 12297.98 84963.17 15246.53 6271.93 20691.73 33229.33 D-Ribose 531367.90 106996.20 554109.90 223147.40 222683.90 354627.00 451094.60 464638.10 254612.30 310650.50 424547.50 408827.50 296206.60 715372.20 310208.30 180967.40 306716.50 239391.50 672323.20 372790.20 205832.30 316788.20 97592.38 261266.80 272868.00 231915.10 203691.10 234937.30 470504.20 296697.60 333135.70 198057.20 181871.20 231065.70 200862.60 544379.60 1219038.00 283754.80 253878.50 147711.50 297645.80 209458.60 275451.00 265088.60 314385.00 130168.80 466882.90 201446.30 403074.10 428169.80 151277.60 327940.00 541066.90 708196.20 305061.80 447629.50 391762.40 375000.60 365554.70 224231.80 151393.10 504990.80 470255.10 562003.70 934528.20 530013.80 639495.20 506752.20 650859.70 224049.90 1382972.00 255775.90 427279.00 386196.70 588900.80 561741.40 344702.80 262645.00 469126.30 339231.80 253031.50 495161.50 602007.40 272674.60 336679.10 699658.80 319776.60 358089.80 376526.80 316694.20 387732.80 388994.20 566248.00 204730.70 424942.50 328001.20 570132.70 550595.30 Citrate 4819904.00 5042362.00 9426997.00 12468950.00 6765294.00 9341572.00 8418933.00 11112340.00 3841034.00 9269971.00 11537990.00 6184352.00 5338837.00 8857727.00 16059380.00 9138120.00 10723480.00 8578478.00 10964750.00 5713960.00 7801382.00 9429084.00 13155850.00 8912541.00 9566560.00 11081870.00 11643480.00 14215870.00 11173580.00 14013880.00 9106523.00 7547328.00 11235480.00 10044770.00 8372216.00 9125239.00 6765172.00 14140660.00 8676431.00 8562727.00 9604838.00 10617500.00 7126110.00 11795630.00 7084028.00 9745136.00 10178970.00 7231066.00 7673916.00 9343676.00 10619070.00 10209240.00 10767750.00 8996193.00 12411270.00 8075382.00 9551909.00 6840720.00 10013180.00 5917358.00 12342540.00 13753020.00 11369620.00 10022030.00 11721790.00 10925060.00 11446600.00 10144650.00 14711540.00 8228466.00 7949162.00 7769542.00 10714070.00 11055470.00 12206240.00 9830709.00 14863740.00 7759784.00 8405745.00 13459310.00 6575660.00 15947740.00 13511650.00 12849480.00 8497449.00 16794070.00 18869000.00 13727170.00 8669156.00 15816630.00 16317860.00 8081280.00 11655120.00 5458944.00 14883240.00 9969264.00 8013994.00 11126830.00 2-Oxoglutarate 684869.80 534128.10 1092648.00 1047573.00 1217235.00 859271.90 1908185.00 1014226.00 774090.20 674926.40 974832.20 635688.80 614036.00 785298.50 870388.50 615926.00 1617674.00 491541.50 2144223.00 691386.10 903905.70 925166.20 807409.20 844069.40 803322.20 968588.00 897819.80 1361794.00 1415522.00 961348.70 1009927.00 885581.80 1143379.00 971517.50 954853.00 1273786.00 1139675.00 753122.70 608736.60 731913.80 1129783.00 730685.30 740077.00 1240939.00 1788528.00 1355603.00 1177209.00 700814.80 944037.10 813470.00 606448.70 1017750.00 971941.00 660599.60 1162948.00 736253.00 1022940.00 603079.20 761640.80 655514.60 718396.30 931725.80 991149.30 1029797.00 1217186.00 1287458.00 784185.80 679894.10 1397939.00 710007.50 1068457.00 662998.50 3591419.00 2043512.00 1436362.00 501399.70 778036.80 770982.80 776973.50 645783.70 876861.50 3663297.00 1943556.00 1264023.00 1197368.00 1390962.00 1402699.00 1145484.00 1124365.00 1521334.00 1231323.00 1338147.00 721158.90 1065154.00 1119936.00 1048894.00 875801.60 1282867.00 Succinate 93786.77 175781.60 246946.20 224872.60 214524.30 215853.20 168427.30 254679.90 208550.00 234635.00 269722.30 268058.80 205302.50 222877.20 274887.20 208219.00 221661.90 267906.30 157693.70 233686.30 133893.70 200380.30 231974.50 306443.00 205454.20 279559.60 231766.20 277870.20 225049.50 241344.00 277561.10 229899.90 232894.20 229179.00 321870.50 215996.50 256813.20 238005.20 203625.80 253088.70 208513.70 282394.40 212279.80 235913.30 231321.10 208730.10 202414.80 231637.50 206236.60 259887.00 248548.50 201020.30 153697.00 245534.10 250500.30 222389.90 293313.80 175965.60 179095.60 167676.60 226941.30 261001.10 232270.30 250189.60 289075.80 189224.10 301559.60 234061.80 304644.30 195051.60 175430.70 257530.10 222650.50 272909.50 265380.10 251622.80 261091.20 324177.90 259308.20 258670.50 208412.10 211037.20 338722.00 365413.20 234862.90 318208.20 772285.20 313363.40 297410.60 303390.60 345491.10 234474.40 278847.10 254404.30 282113.90 298210.00 298830.60 337630.60 Fumarate 224707.20 120798.00 160941.20 199672.50 127268.70 65611.15 138489.90 162438.00 71591.71 178875.90 194853.30 234031.90 256998.30 116299.20 99096.72 207678.80 106803.90 65858.45 260245.70 179130.00 250750.10 228828.20 182040.90 139980.10 169218.70 136492.30 272431.50 253466.70 427539.70 161985.00 264837.30 313272.90 244310.50 325898.50 223512.50 415892.20 316986.90 277315.80 151870.10 223269.60 505812.80 463912.30 234423.20 183599.50 214365.60 197681.90 386144.30 1682354.00 292135.20 199384.10 215965.50 343379.00 295020.20 361484.20 289616.30 377222.00 263376.00 277620.30 97294.15 166614.40 61792.68 156532.10 133585.00 183862.70 265777.80 269241.90 221040.80 194882.30 459992.40 291488.90 479826.10 243134.10 333107.10 102845.70 466931.30 316885.40 377578.00 242414.10 278575.30 196514.10 308598.40 379741.70 256859.50 401638.60 227717.00 529107.20 266214.80 525757.60 141047.80 355060.60 330950.70 232346.70 325216.30 195592.50 327750.50 305909.20 338372.50 440034.80 Malate 352996.00 414393.00 859088.80 1093634.00 989496.80 941800.10 740185.60 1256572.00 387863.00 714580.80 1092678.00 508796.30 453341.60 724151.20 1378032.00 689342.50 949763.80 867361.80 1031084.00 648586.00 471287.60 700093.30 764489.50 843856.20 855309.80 1202882.00 1123382.00 1481377.00 1637276.00 1188684.00 1249639.00 984148.70 1305692.00 1281956.00 1046966.00 1346332.00 931500.70 1122771.00 579810.40 746201.80 1307467.00 1106453.00 556104.20 938962.50 783471.50 677411.20 1004554.00 9510141.00 948697.30 987697.00 1633566.00 1379718.00 931400.70 769369.50 1163632.00 861112.80 1270977.00 633619.40 815091.20 733948.10 913561.20 1222394.00 1086594.00 849610.40 2358330.00 1137955.00 740901.70 794703.30 1470111.00 728936.70 1097321.00 877610.30 1439546.00 637407.40 1523359.00 1072959.00 880858.80 841868.20 1093432.00 980976.20 738848.20 1461524.00 1171857.00 1556706.00 1025405.00 1872112.00 3011304.00 1377636.00 820356.30 965454.00 1562124.00 1108066.00 1239179.00 660157.60 1409199.00 1024792.00 1030964.00 1758605.00 Oxaloacetate 151916.70 175769.50 239498.60 160375.10 194272.60 221336.10 239489.30 288838.50 195659.70 282973.50 208211.40 232459.80 212946.20 239075.80 273065.30 262514.30 255338.10 216984.90 256707.40 235664.30 215868.60 259595.50 232487.40 200711.30 221787.20 228026.60 197769.00 219041.50 197003.30 245582.50 262259.60 226971.70 214815.20 280287.00 262961.10 161029.40 238383.30 223081.10 200161.60 188781.60 250315.70 222003.50 261682.60 266697.10 262179.20 225847.50 240032.10 245918.00 208473.30 138207.90 139134.70 157996.80 175014.20 169172.40 201655.00 187417.30 229948.10 222216.00 195746.50 164114.60 187579.00 237556.90 249685.90 257423.10 223565.30 252048.00 167352.00 235995.80 243984.50 260929.60 271500.50 174461.50 209418.10 212997.90 277773.00 216774.20 252056.40 217018.10 227594.30 218516.70 255272.00 233470.60 231021.10 273052.80 241112.50 270046.10 241142.90 243134.20 232448.30 242882.10 246710.90 245017.30 194103.90 204392.40 251337.20 206187.70 190253.60 168726.00 2-Hydroxyglutarate 554205.10 569457.80 750413.80 689641.10 611540.90 796600.50 730151.00 838309.30 689738.20 834421.20 814959.10 704397.10 606410.30 856441.20 1068934.00 817482.50 907562.80 869008.30 847420.60 615485.80 805483.30 816775.80 734088.30 793998.80 725627.00 948567.80 970909.70 938903.20 855626.40 916208.80 737642.30 841271.60 906524.00 914495.30 772104.80 755886.90 756502.60 800706.20 687323.70 692545.40 781171.90 721312.30 634997.60 829743.00 775577.90 860295.50 748776.60 718199.60 698896.70 631572.00 589709.10 498927.40 707763.50 701923.50 555759.80 698222.60 734576.30 760255.70 684022.50 575782.40 686643.50 770755.80 876419.80 858169.60 978358.00 706528.80 810980.80 844375.70 946919.80 629480.40 746900.30 647423.20 870984.00 732909.40 873464.80 841114.00 807905.60 842829.70 881840.30 984719.20 866345.50 1058252.00 933631.70 764062.00 856152.40 1040014.00 860160.30 907441.50 812373.10 840897.70 1028560.00 897192.00 925785.00 809094.20 1002482.00 943350.00 843316.80 976341.30 alpha-D-Ribose 1-phosphate 16594.67 14601.14 32406.84 40457.84 29332.61 27915.51 37770.82 65604.12 22220.48 40185.09 32473.46 23109.28 28660.66 33175.34 99945.69 22094.96 28526.06 29009.60 26641.17 18801.05 43072.05 40153.78 16808.38 19413.84 28673.27 17200.16 24562.14 26645.91 42063.73 26038.79 28735.06 28079.67 29449.71 30273.79 45369.07 35022.86 21362.52 18931.56 22757.46 16946.40 25381.77 19129.63 29881.34 17381.10 22892.06 25101.44 21402.86 18929.80 23551.99 10820.85 8870.15 22914.17 17776.45 20122.24 25295.34 24575.58 20161.72 14816.60 37305.16 25440.05 14761.73 26598.33 32781.55 23650.57 33558.72 17202.88 21083.10 27432.54 29726.61 41471.39 31198.48 21821.22 24777.38 21004.13 34114.47 26182.85 16110.54 15690.00 25679.88 22330.37 33251.42 32763.93 30010.59 40076.06 35580.14 28345.17 37418.21 30925.50 23396.18 26462.80 32367.72 48917.79 31470.71 25988.32 24548.79 29692.19 20493.24 34863.98 Ascorbate 9519548.00 6954180.00 4828864.00 6122848.00 3061635.00 212416.80 4194606.00 2263118.00 1047400.00 7225388.00 9436338.00 13565880.00 16017840.00 1748748.00 532553.00 11058450.00 273396.00 199837.20 8052288.00 7313296.00 12285560.00 11934090.00 7791592.00 5161166.00 7354746.00 3848573.00 12677720.00 6144548.00 28811460.00 4858276.00 10211800.00 17056070.00 11112550.00 17490740.00 9462699.00 20487820.00 14926070.00 11921940.00 11336120.00 10141820.00 31678050.00 26179640.00 13031770.00 7013926.00 7184576.00 6427970.00 21517680.00 12824840.00 14132760.00 9511573.00 6013536.00 22544360.00 14711480.00 22783170.00 13544410.00 23966960.00 11876780.00 14796560.00 1328389.00 6777164.00 80321.70 1196801.00 4014826.00 8461973.00 5789226.00 16635800.00 11664150.00 10748620.00 28762250.00 19109740.00 29770870.00 12571370.00 12449060.00 1465967.00 25537920.00 15577610.00 22263110.00 12186240.00 16076960.00 9135813.00 13250890.00 16678940.00 10016920.00 20265550.00 8963724.00 31091510.00 4047281.00 30225310.00 4137581.00 17637140.00 16948430.00 9923744.00 16675640.00 9513057.00 17410890.00 18766420.00 17921420.00 18893210.00 Dehydroascorbate 315382.40 236650.70 408240.90 516422.40 196469.40 514633.20 290912.20 354105.90 209214.60 380542.50 414068.70 325378.60 304561.80 318152.80 507565.80 382024.20 429411.10 428462.40 475316.70 299064.60 386971.50 403215.40 411919.20 419208.20 463037.00 377576.00 506652.10 578411.60 568484.80 537033.90 479713.30 409047.00 478653.80 441315.20 432633.00 452320.10 372765.00 461208.60 343924.00 293112.50 435500.00 470426.90 339618.70 515687.70 386142.80 307016.40 508934.90 443438.90 418783.70 447006.40 504293.30 524560.60 592978.70 525978.20 429217.00 452043.40 519530.40 459321.10 391921.70 290989.00 444055.90 608233.90 454902.80 519381.50 443050.80 520524.00 525110.80 427824.10 761670.60 431484.70 521646.80 401627.60 545487.10 337409.00 653693.60 419993.30 567273.20 332691.50 419951.20 572770.20 378671.60 686962.60 568306.30 567150.10 436245.10 810438.80 611790.50 656732.90 345134.50 645430.10 682595.20 394251.20 521003.00 283606.90 732210.80 505181.50 501343.20 574242.20 1-4-beta-D-Xylan 52671.83 41337.73 59135.31 80500.91 37067.25 58309.38 83746.28 37329.69 65752.02 71593.49 71352.23 81044.02 64981.80 68232.77 149836.00 60034.96 70804.46 80618.62 59887.58 62262.81 94515.69 79897.49 50645.56 60443.64 79485.38 44448.80 58682.86 70781.55 95934.94 51996.19 65728.58 74694.80 43058.04 71286.93 70129.75 73096.77 71608.26 61215.06 69660.29 69973.01 66852.59 59505.66 67475.79 51205.33 67995.29 49173.17 68334.53 70327.71 91147.28 44978.74 36650.32 45715.64 53759.69 52264.10 64284.07 55062.48 69662.78 46100.06 69399.50 53280.10 58161.47 55870.77 75492.29 56293.48 74604.66 49421.72 54679.70 68310.55 73570.09 63742.89 97003.69 64317.70 60909.97 62738.48 76018.09 59924.87 58212.68 66851.66 70492.34 67372.91 57502.41 58752.10 59792.41 73227.19 64076.47 69763.79 80649.94 101221.80 66733.88 65066.97 63341.92 100425.20 77100.59 75584.27 71329.95 64114.61 67832.87 81199.85 L-1-Pyrroline-3-hydroxy-5-carboxylate 2457414.00 2776355.00 3157334.00 2459717.00 6690164.00 3097971.00 3652932.00 3354313.00 3644295.00 3169726.00 4514932.00 3551647.00 3298149.00 3609781.00 3860269.00 3732336.00 3251443.00 3971159.00 4272296.00 3233534.00 3443690.00 3208561.00 3450558.00 3717579.00 3059021.00 4869720.00 4140404.00 4237636.00 4024209.00 4452557.00 4387754.00 4313243.00 4048177.00 3941603.00 4585100.00 3347117.00 3050083.00 3227003.00 3093369.00 3460801.00 3957106.00 3139657.00 3696975.00 3921169.00 3175621.00 3037821.00 3734927.00 3414669.00 3480979.00 2677450.00 3391322.00 2189836.00 2346166.00 2530720.00 2540261.00 2145047.00 2711053.00 2630421.00 2762890.00 2155995.00 3322783.00 3011368.00 2918360.00 2597168.00 3314707.00 2843142.00 3212595.00 3433871.00 3137867.00 3111756.00 2529597.00 3267940.00 2773624.00 3651373.00 2802571.00 4970400.00 3014414.00 3166180.00 3544767.00 3847253.00 2936117.00 3528948.00 3420033.00 3387316.00 3482105.00 2723691.00 4152245.00 3000276.00 3172546.00 3991509.00 3473205.00 3360084.00 3474860.00 3174643.00 3735839.00 3280117.00 3227709.00 3786143.00 3-Sulfocatechol 46836.45 221064.80 27527.59 67806.90 11729.47 47681.18 115477.90 4582.72 209756.90 60816.36 70331.39 103172.40 174494.50 38755.43 4328.56 13802.78 88434.54 397508.80 47914.52 46908.51 124957.10 76227.12 9000.20 4595.91 71796.27 50424.62 3000.77 26785.01 30895.68 10966.85 14523.49 16606.56 14352.55 22270.73 10479.99 3521.28 10898.77 282317.00 26969.09 4911.03 6867.36 81040.88 50712.44 48723.83 110007.30 45856.89 5765.41 31486.18 77018.49 171606.60 58958.14 164146.00 101826.30 211945.30 858769.50 35538.12 50449.34 68836.17 79474.09 202238.10 72069.01 28162.89 188284.40 15483.65 33162.13 8117.50 101111.10 67174.50 85624.39 45433.42 18176.51 29812.35 155309.40 11799.54 138846.90 14733.33 72790.71 65779.44 126398.50 40296.55 340408.60 12404.96 27320.40 335417.40 31564.28 189080.50 176733.60 79651.02 104632.50 51422.19 171753.10 19974.93 85883.44 41303.61 151024.80 51454.32 41495.70 35761.46 Octanoic acid 44539.50 52074.59 37559.43 42364.48 37275.32 34130.76 34599.23 32823.61 42445.25 37380.44 38106.11 32433.69 39064.67 31605.73 34789.51 42058.71 32374.46 25702.88 23356.56 23401.02 32139.76 24994.21 31146.77 35644.20 21580.89 26408.01 28778.88 29932.54 27039.64 28239.71 26289.93 26047.38 28244.61 24644.84 32510.26 28482.26 25350.69 20149.54 28659.87 27818.42 32181.37 28309.46 26340.13 27204.06 33417.46 37321.80 22155.60 27240.73 18733.39 25744.44 35193.65 40001.52 44004.09 44229.28 54345.60 46025.79 51116.49 43408.42 43076.12 42754.66 44051.92 31293.10 38478.17 33523.13 38451.51 28269.40 40271.86 33982.93 36517.63 41941.70 40697.04 40850.62 42028.40 38131.98 40540.92 35735.20 35261.44 32039.92 37215.26 43223.96 34941.12 31611.59 35235.81 34126.91 40270.29 40869.74 27166.35 31422.90 38077.34 18757.63 34628.12 24476.15 30677.00 30588.23 31544.94 35984.33 27723.55 27749.01 metabolite_name KEGG ID quantitated m/z Rtmed Urate C00366 167.0195 1.193989 2',3'-Cyclic CMP C02354 304.0353 1.514019 Phosphate C00009 96.96776 1.218801 D-Glucose C00031 179.0547 1.163901 Pyruvate C00022 87.00687 1.212247 Lactate C00186 89.02254 1.210228 Mannitol C00392 181.0704 1.165073 D-Ribose C00121 149.044 1.191862 Citrate C00158 191.0182 1.195501 2-Oxoglutarate C00026 145.0129 1.198627 Succinate C00042 117.0176 1.216295 Fumarate C00122 115.0019 1.195005 Malate C00149 133.0126 1.194089 Oxaloacetate C00036 130.9999 1.173591 2-Hydroxyglutarate C02630 147.0283 1.194795 alpha-D-Ribose 1-phosphate C00620 229.0112 1.173049 Ascorbate C00072 175.0234 1.193072 Dehydroascorbate C05422 173.0078 1.195601 1-4-beta-D-Xylan C02352 131.0332 1.168919 L-1-Pyrroline-3-hydroxy-5-carboxylate C04281 128.0334 1.198224 3-Sulfocatechol C06336 188.9848 1.222893 Octanoic acid C06423 143.1057 1.848211