#METABOLOMICS WORKBENCH my265_20220715_055540_mwtab.txt DATATRACK_ID:3342 STUDY_ID:ST002220 ANALYSIS_ID:AN003629 PROJECT_ID:PR001418 VERSION 1 CREATED_ON July 15, 2022, 1:29 pm #PROJECT PR:PROJECT_TITLE Dynamic partitioning of branched-chain amino acids-derived nitrogen supports PR:PROJECT_TITLE renal cancer progression PR:PROJECT_SUMMARY Metabolic reprogramming is critical for tumor initiation and progression. PR:PROJECT_SUMMARY However, the exact impact of specific metabolic changes on cancer progression is PR:PROJECT_SUMMARY poorly understood. Here, we integrate multimodal analyses of primary and PR:PROJECT_SUMMARY metastatic clonally related clear cell renal cancer cells (ccRCC) grown in PR:PROJECT_SUMMARY physiological media to identify key stage-specific metabolic vulnerabilities. We PR:PROJECT_SUMMARY show that a VHL loss-dependent reprogramming of branched-chain amino acid PR:PROJECT_SUMMARY catabolism sustains the de novo biosynthesis of aspartate and arginine enabling PR:PROJECT_SUMMARY tumor cells with the flexibility of partitioning the nitrogen of the amino acids PR:PROJECT_SUMMARY depending on their needs. Importantly, we identify the epigenetic reactivation PR:PROJECT_SUMMARY of argininosuccinate synthase (ASS1), a urea cycle enzyme suppressed in primary PR:PROJECT_SUMMARY ccRCC, as a crucial event for metastatic renal cancer cells to acquire the PR:PROJECT_SUMMARY capability to generate arginine, invade in vitro and metastasize in vivo. PR:PROJECT_SUMMARY Overall, our study uncovers a novel mechanism of metabolic flexibility occurring PR:PROJECT_SUMMARY during ccRCC progression, paving the way for the development of novel PR:PROJECT_SUMMARY stage-specific therapies. PR:INSTITUTE CECAD Research Center, University Hospital Cologne PR:LAST_NAME Yang PR:FIRST_NAME Ming PR:ADDRESS Joseph-Stelzmann-Straße 26, CECAD Research Center, Köln, Koeln, 50931, Germany PR:EMAIL ming.yang@uni-koeln.de PR:PHONE +4922147884306 #STUDY ST:STUDY_TITLE Cataboslim of branched-chain amino acids (BCAAs) in renal cells HK2 and 786-O ST:STUDY_SUMMARY The objective of this experiment is to compare the catabolism of branched-chain ST:STUDY_SUMMARY amino acids (BCAAs) in human renal epithelial cell line HK2 versus ccRCC cell ST:STUDY_SUMMARY lines 786-O, 786-M1A and 786-M2A using 13C6-labelled leucine and isoleucine ST:STUDY_SUMMARY stable isotope tracers. To this end, we incubated the above cell lines with ST:STUDY_SUMMARY 13C6-leucine and 13C6-isoleucine in Plasmax media for 27h. Data were generated ST:STUDY_SUMMARY from 5 independent cultures. This is Part I of the study and the experimental ST:STUDY_SUMMARY number is MS42. ST:INSTITUTE CECAD Research Center, University Hospital Cologne ST:LAST_NAME Yang ST:FIRST_NAME Ming ST:ADDRESS Joseph-Stelzmann-Straße 26, CECAD Research Center, Köln, Koeln, 50931, Germany ST:EMAIL ming.yang@uni-koeln.de ST:PHONE +4922147884306 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - MS42-01 Cell line:HK2 | Treatment:13C6-leucine+13C6-isoleucine RAW_FILE_NAME=MS42-01 SUBJECT_SAMPLE_FACTORS - MS42-02 Cell line:HK2 | Treatment:13C6-leucine+13C6-isoleucine RAW_FILE_NAME=MS42-02 SUBJECT_SAMPLE_FACTORS - MS42-03 Cell line:HK2 | Treatment:13C6-leucine+13C6-isoleucine RAW_FILE_NAME=MS42-03 SUBJECT_SAMPLE_FACTORS - MS42-04 Cell line:HK2 | Treatment:13C6-leucine+13C6-isoleucine RAW_FILE_NAME=MS42-04 SUBJECT_SAMPLE_FACTORS - MS42-05 Cell line:HK2 | Treatment:13C6-leucine+13C6-isoleucine RAW_FILE_NAME=MS42-05 SUBJECT_SAMPLE_FACTORS - MS42-06 Cell line:786-O | Treatment:13C6-leucine+13C6-isoleucine RAW_FILE_NAME=MS42-06 SUBJECT_SAMPLE_FACTORS - MS42-07 Cell line:786-O | Treatment:13C6-leucine+13C6-isoleucine RAW_FILE_NAME=MS42-07 SUBJECT_SAMPLE_FACTORS - MS42-08 Cell line:786-O | Treatment:13C6-leucine+13C6-isoleucine RAW_FILE_NAME=MS42-08 SUBJECT_SAMPLE_FACTORS - MS42-09 Cell line:786-O | Treatment:13C6-leucine+13C6-isoleucine RAW_FILE_NAME=MS42-09 SUBJECT_SAMPLE_FACTORS - MS42-10 Cell line:786-O | Treatment:13C6-leucine+13C6-isoleucine RAW_FILE_NAME=MS42-10 SUBJECT_SAMPLE_FACTORS - MS42-11 Cell line:786-M1A | Treatment:13C6-leucine+13C6-isoleucine RAW_FILE_NAME=MS42-11 SUBJECT_SAMPLE_FACTORS - MS42-12 Cell line:786-M1A | Treatment:13C6-leucine+13C6-isoleucine RAW_FILE_NAME=MS42-12 SUBJECT_SAMPLE_FACTORS - MS42-13 Cell line:786-M1A | Treatment:13C6-leucine+13C6-isoleucine RAW_FILE_NAME=MS42-13 SUBJECT_SAMPLE_FACTORS - MS42-14 Cell line:786-M1A | Treatment:13C6-leucine+13C6-isoleucine RAW_FILE_NAME=MS42-14 SUBJECT_SAMPLE_FACTORS - MS42-15 Cell line:786-M1A | Treatment:13C6-leucine+13C6-isoleucine RAW_FILE_NAME=MS42-15 SUBJECT_SAMPLE_FACTORS - MS42-16 Cell line:786-M2A | Treatment:13C6-leucine+13C6-isoleucine RAW_FILE_NAME=MS42-16 SUBJECT_SAMPLE_FACTORS - MS42-17 Cell line:786-M2A | Treatment:13C6-leucine+13C6-isoleucine RAW_FILE_NAME=MS42-17 SUBJECT_SAMPLE_FACTORS - MS42-18 Cell line:786-M2A | Treatment:13C6-leucine+13C6-isoleucine RAW_FILE_NAME=MS42-18 SUBJECT_SAMPLE_FACTORS - MS42-19 Cell line:786-M2A | Treatment:13C6-leucine+13C6-isoleucine RAW_FILE_NAME=MS42-19 SUBJECT_SAMPLE_FACTORS - MS42-20 Cell line:786-M2A | Treatment:13C6-leucine+13C6-isoleucine RAW_FILE_NAME=MS42-20 #COLLECTION CO:COLLECTION_SUMMARY 2x105 cells were plated onto 6-well plates in Plasmax media (5 replicates for CO:COLLECTION_SUMMARY each cell type). The day after, fresh media containing 13C6-leucine and CO:COLLECTION_SUMMARY 13C6-isoleucine for 27h was applied. Before extraction, cells were counted using CO:COLLECTION_SUMMARY CASY cell counter (Omni Life Sciences) using a separate counting plate. After CO:COLLECTION_SUMMARY that, cells were washed at room temperature with PBS twice and then kept in a CO:COLLECTION_SUMMARY cold bath with dry ice and methanol before adding the metabolite extraction CO:COLLECTION_SUMMARY solution. CO:SAMPLE_TYPE Cultured cells #TREATMENT TR:TREATMENT_SUMMARY Cells were cultured in Plasmax media supplemented with 2.5% FBS in the presence TR:TREATMENT_SUMMARY of 13C6-leucine and 13C6-isoleucine for 27 hours. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Metabolite extraction solution (50% methanol, 30% acetonitrile, 20% ultrapure SP:SAMPLEPREP_SUMMARY water, 5 µM final concentration valine-d8) was added to each well after the SP:SAMPLEPREP_SUMMARY washes in PBS following the proportion of 1ml of extraction solution per million SP:SAMPLEPREP_SUMMARY cells. The extracts were scraped and mixed at 4°C for 15 min. After final SP:SAMPLEPREP_SUMMARY centrifugation at max speed for 15 min at 4°C, the supernatants were SP:SAMPLEPREP_SUMMARY transferred into LC-MS vials. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Chromatographic separation of polar metabolites was achieved using a Millipore CH:CHROMATOGRAPHY_SUMMARY Sequant ZIC-pHILIC analytical column (5 µm, 2.1 × 150 mm) equipped with a 2.1 CH:CHROMATOGRAPHY_SUMMARY × 20 mm guard column (both 5 mm particle size) with a binary solvent system. CH:CHROMATOGRAPHY_SUMMARY Solvent A was 20 mM ammonium carbonate, 0.05% ammonium hydroxide; Solvent B was CH:CHROMATOGRAPHY_SUMMARY acetonitrile. The column oven and autosampler tray were held at 40 °C and 4 CH:CHROMATOGRAPHY_SUMMARY °C, respectively. The chromatographic gradient was run at a flow rate of 0.200 CH:CHROMATOGRAPHY_SUMMARY mL/min as follows: 0–2 min: 80% B; 2-17 min: linear gradient from 80% B to 20% CH:CHROMATOGRAPHY_SUMMARY B; 17-17.1 min: linear gradient from 20% B to 80% B; 17.1-22.5 min: hold at 80% CH:CHROMATOGRAPHY_SUMMARY B. Samples were randomized and analysed with LC–MS in a blinded manner with an CH:CHROMATOGRAPHY_SUMMARY injection volume was 5 µl. Pooled samples were generated from an equal mixture CH:CHROMATOGRAPHY_SUMMARY of all individual samples and analysed interspersed at regular intervals within CH:CHROMATOGRAPHY_SUMMARY sample sequence as a quality control. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Dionex Ultimate 3000 UHPLC CH:COLUMN_NAME SeQuant ZIC-pHILIC #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS Metabolites were measured with a Thermo Scientific Q Exactive Hybrid MS:MS_COMMENTS Quadrupole-Orbitrap Mass spectrometer (HRMS) coupled to a Dionex Ultimate 3000 MS:MS_COMMENTS UHPLC. The mass spectrometer was operated in full-scan, polarity-switching mode, MS:MS_COMMENTS with the spray voltage set to +4.5 kV/-3.5 kV, the heated capillary held at 320 MS:MS_COMMENTS °C, and the auxiliary gas heater held at 280 °C. The sheath gas flow was set MS:MS_COMMENTS to 55 units, the auxiliary gas flow was set to 15 units, and the sweep gas flow MS:MS_COMMENTS was set to 0 unit. HRMS data acquisition was performed in a range of m/z = MS:MS_COMMENTS 70–900, with the resolution set at 70,000, the AGC target at 1 × 106, and the MS:MS_COMMENTS maximum injection time (Max IT) at 120 ms. Metabolite identities were confirmed MS:MS_COMMENTS using two parameters: (1) precursor ion m/z was matched within 5 ppm of MS:MS_COMMENTS theoretical mass predicted by the chemical formula; (2) the retention time of MS:MS_COMMENTS metabolites was within 5% of the retention time of a purified standard run with MS:MS_COMMENTS the same chromatographic method. Chromatogram review and peak area integration MS:MS_COMMENTS were performed using the Thermo Fisher software Tracefinder 5.0 and the peak MS:MS_COMMENTS area for each detected metabolite was normalized against the total ion count MS:MS_COMMENTS (TIC) of that sample to correct any variations introduced from sample handling MS:MS_COMMENTS through instrument analysis. The normalized areas were used as variables for MS:MS_COMMENTS further statistical data analysis. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples MS42-01 MS42-02 MS42-03 MS42-04 MS42-05 MS42-06 MS42-07 MS42-08 MS42-09 MS42-10 MS42-11 MS42-12 MS42-13 MS42-14 MS42-15 MS42-16 MS42-17 MS42-18 MS42-19 MS42-20 Factors Cell line:HK2 | Treatment:13C6-leucine+13C6-isoleucine Cell line:HK2 | Treatment:13C6-leucine+13C6-isoleucine Cell line:HK2 | Treatment:13C6-leucine+13C6-isoleucine Cell line:HK2 | Treatment:13C6-leucine+13C6-isoleucine Cell line:HK2 | Treatment:13C6-leucine+13C6-isoleucine Cell line:786-O | Treatment:13C6-leucine+13C6-isoleucine Cell line:786-O | Treatment:13C6-leucine+13C6-isoleucine Cell line:786-O | Treatment:13C6-leucine+13C6-isoleucine Cell line:786-O | Treatment:13C6-leucine+13C6-isoleucine Cell line:786-O | Treatment:13C6-leucine+13C6-isoleucine Cell line:786-M1A | Treatment:13C6-leucine+13C6-isoleucine Cell line:786-M1A | Treatment:13C6-leucine+13C6-isoleucine Cell line:786-M1A | Treatment:13C6-leucine+13C6-isoleucine Cell line:786-M1A | Treatment:13C6-leucine+13C6-isoleucine Cell line:786-M1A | Treatment:13C6-leucine+13C6-isoleucine Cell line:786-M2A | Treatment:13C6-leucine+13C6-isoleucine Cell line:786-M2A | Treatment:13C6-leucine+13C6-isoleucine Cell line:786-M2A | Treatment:13C6-leucine+13C6-isoleucine Cell line:786-M2A | Treatment:13C6-leucine+13C6-isoleucine Cell line:786-M2A | Treatment:13C6-leucine+13C6-isoleucine 2-hydroxyglutarate_m+0 299593685.6 248333841.1 235032273.3 246734545 253596939.1 314537060.3 340540429.4 349051880.5 361261857.2 325661438.2 302954402.2 310610698.9 307239883.9 289523692.9 334210418.1 347150378.8 338792540.7 348979043.9 317014361.3 353493025 2-hydroxyglutarate_m+1 16867771.69 14097741.52 13503078.63 13702534.83 14492045.46 18263312.46 19617287.73 20802615.36 21147141.45 19361269.32 17472076.5 17995615.84 18090125.66 17017262.55 19601022.19 20458801.9 20199101.81 21128064.39 18683024.9 20219525.75 2-hydroxyglutarate_m+2 219684.6695 167770.062 228182.3235 115106.6494 221272.6527 1260932.842 1439831.649 1396334.443 1392119.23 1293656.714 1224548.187 1311159.426 1379069.463 1248624.565 1257972.505 1968388.993 1765530.815 1633521.272 1617191.351 1577004.566 2-hydroxyglutarate_m+3 0 0 0 0 0 8337.758033 53691.12473 0 25093.11051 49239.81981 17274.54246 21431.76696 0 43637.92501 19778.01484 83446.11094 47517.00843 10912.59678 44224.00459 16920.51212 2-oxoglutarate_m+0 832353709.7 683638244.6 672502380.7 687426826.3 679369724.7 974906553.3 1071489450 1080678565 1072106127 989666682.3 1098820213 1092327305 1081909577 1092330577 1123513719 1203794550 1118958621 1146072311 1073642055 1137626494 2-oxoglutarate_m+1 47087732.11 39351872.96 37565298.57 38576480.24 38709810.4 57401425.85 63779073.62 64165827.32 63114100.44 58878518.59 64880010.15 64898846.12 64352710.96 65160895.49 65655246.81 72186823.68 66235638.39 68811892.54 64353617.7 67622158.9 2-oxoglutarate_m+2 282666.1392 286831.5829 53851.93793 144562.0044 120180.9905 4385804.128 5068002.544 4691976.957 4418614.791 4592683.269 6119210.402 4996115.415 5516013.536 5933617.412 4975283.677 8104489.932 5863062.901 6689386.137 5970855.857 5414244.519 2-oxoglutarate_m+3 0 0 0 0 0 402100.3493 467782.7313 348030.7546 429480.6713 310014.0044 436358.6238 270515.9688 331489.1028 599471.8644 249253.8961 528708.8837 418926.4644 558347.9382 479257.5324 409410.0874 2/3-phosphoglycerate 47500015.28 44332931.34 39952404.47 32557875.71 33963262.86 18698823.96 22514157.13 21135284.02 22237190.19 29636977.55 50566353.15 50393512.66 51053478.06 40432754.04 44850809.56 38192673.49 53492056.6 43810028.59 33277184.91 40472026.74 4-hydroxyproline 438796332.8 380186413.9 368544834.8 399211312.3 365828069.4 150903879.1 151777805.1 134081643.6 150481038.1 157680195.5 138038711.1 170571952.6 165416499.5 141110334.6 163872216.7 172374504 155175634 203596164.5 178503158.8 190124583.4 6-phosphogluconate 6064385.693 4107167.427 4790655.174 4227249.355 4685089.905 1948134.469 1981366.353 1781900.327 2676088.47 2003230.987 1321521.666 870388.1885 1116489.779 1596330.735 1930856.839 4877027.331 4123805.467 4402769.436 4614727.95 5145833.041 aconitate_m+0 131083389 92964678.64 107278345.2 107832712.7 102853630.6 139823315.8 167107947.9 161272846.4 161245616.7 146498353 172120097.3 170942940.1 184494216.3 193848039.3 199829047.2 160171928.1 152667401.1 154261860.1 147409157.7 146550866.7 aconitate_m+1 7899309.754 5229535.355 6195650.901 6081151.562 6193285.114 9008336.167 10746531.08 10442220.37 10405026.62 9319401.324 11646371.41 11141222.27 12086189.18 13009268 13009981.73 10600635.72 10237676.72 9723365.676 9197361.206 9752095.596 aconitate_m+2 0 0 0 0 0 989887.598 1008492.284 959409.6206 874965.5446 879411.13 1593166.436 1503935.466 1814630.372 1959582.505 1817276.07 1594520.807 1264601.892 1320004.768 1229975.6 1131140.184 aconitate_m+3 0 0 0 0 0 50127.41507 94952.78759 15461.81796 74794.86394 27717.68458 130041.6904 83012.50745 224690.3231 299600.6855 117556.1216 134147.7106 40584.70981 97944.60384 72644.32432 102132.5972 adenine 67074487.96 20593775.84 36787657.06 15751195.25 16166285.87 4695392.374 4537587.095 7531525.668 7535215.374 3856577.991 17515542.59 12221541.7 13232747.01 8583280.434 9551556.157 13841243.67 8449750.023 11161531.53 6825438.917 10972661.99 adenosine 27742952.26 17563039.07 19507865.07 15870380.06 20545858.75 18328731.02 16210781.56 16800830.21 14634176.77 17495375.51 10239286.79 9261293.577 11166077.69 8328012.257 11001326.09 9458001.348 8160451.306 14454958.09 10250010.96 10143232.48 ADP 56703599.46 40255678.56 40997168.97 41551528.71 41356493.35 47546157.6 31705230.23 49540439.26 37237703.27 31561757.05 73711673.67 45559433.22 73480375.7 67190991.67 74538328.98 38213966.75 58541930.92 40498154.82 38964614.58 39884609.83 alanine 1549920302 1284345670 1439201720 1357722967 1289079827 501070104.9 562283460.7 577893469.6 569935017 567676057.9 577473420.2 613965823.6 635620991.4 618434373.6 667478681.7 621238146.1 613661027.4 631561301.8 615198620.7 586742890.1 AMP 16032772.67 13210023.16 13323455.45 12885806.7 13166482.02 12490609.1 12166995.58 12256634.83 13635561.72 12916593.24 17153216.12 15806602.68 16076692.19 16260737.42 16956530.42 13296690.19 14003592.45 13656242.78 13870180.79 14080018.2 arginine 163044888.7 56303534.98 47477548.53 43469654.79 51786533.09 32833491.41 105636943.1 58620638.53 36056400.72 206903282 183697075.7 49851684.75 49612137.2 178826308.9 54235073.82 99015076.15 98696832.77 73855530.2 61185122.43 54921368.91 argininosuccinate 1520470.593 1196852.253 1220671.886 1606592.336 1438642.336 7816.859997 8209.95878 22825.80792 12907.29619 25229.67296 2939587.727 2765516.45 2890265.099 3470925.525 3219453.555 2409308.913 3169487.858 2498346.322 2345270.795 2080537.903 Asparagine 121744730 104039031.1 117098514.3 113758220 104904700.5 70386661.09 73491331.82 76606120.71 81241398.92 76501467.91 84421464.97 86891867.48 92009323.71 86662916.7 92515039.39 89347206.99 89726276.89 92685955.17 87339674.56 85362967.13 aspartate_m+0 1210299676 989478926.4 984380382.6 976297667 965766640.1 811416040.2 817371953 862043695.2 924050393.2 875856505.9 1119786458 1177868943 1147362080 1067595729 1223427224 1169445181 1216768886 1163090392 1128299854 1327221662 aspartate_m+1 53134906.95 42904301.86 42629093.15 42837893.28 41926502.16 37643489.53 37168937.16 39519268.31 42139733.75 40424022.19 51872704.21 54313978.49 53179978.62 50620808.47 57187844.52 55880278.07 56819246.02 54894949.76 52125721.12 61180667.68 aspartate_m+2 739425.2715 611645.7548 743888.2018 558340.5425 456835.1236 3005424.82 2880881.7 2883811.828 3201066.916 2992467.983 4944245.554 4637873.707 4745447.571 4454088.304 4498182.334 5495609.186 4926678.269 5191785.943 4799198.851 5208755.563 aspartate_m+3 0 0 0 0 0 2137524.652 2085458.694 2134915.109 2333679.871 2167802.138 3730623.288 3168286.357 3341109.076 3131084.887 3582928.436 4321100.08 3657775.43 3749648.393 3430598.466 3886495.41 ATP 543180836 375414499 382502934.5 340054999.7 363666767.7 269415522 274962932.1 285013978.1 329663471.7 249851166.3 501516814.1 425487440.3 464280818.3 409600681.4 494622840.9 315066599 326703998 331335627.9 318628808.7 345967686.6 betaine 9176502552 6961592940 8002976685 7371932878 7016879242 2444748144 2789622394 3016026724 3180991647 2747309831 2511861247 2543227496 2635071427 2861500359 2810064667 3004918531 2742180662 2654502189 2756634995 2525162220 carnitine 29032827852 22679215818 25866990327 24890753519 22862957715 31238563090 34375584334 36789355862 37690414048 33997637788 33400809517 34473866852 35450356813 33134795157 37305085310 32592830757 30446576248 32419716771 28966693975 32116987383 carnitine C14 3381002.348 2783384.637 3113601.113 3102650.889 2679888.373 814068.5351 1181177.698 1361323.684 1071982.212 1124183.285 1108889.569 1110325.903 867143.4628 1091902.829 1203092.115 934676.6789 986542.1403 1130848.46 853928.2599 1030311.585 carnitine C16 2322551.848 2048643.095 1675088.564 2435899.514 2000544.997 641558.89 525449.5153 843684.4522 981201.5234 560566.4343 1060210.184 775337.2112 1029301.231 984289.2426 679202.0429 460323.8257 593594.9229 599384.5223 620936.3281 498334.9892 carnitine C18 438035.2573 439469.1763 469761.0024 420072.9577 459116.3962 1483203.723 2042471.296 2313197.632 2218432.801 2040367.539 2090880.278 2242530.533 2005549.499 1949733 2061628.544 1749975.165 1632028.47 1910611.33 1831688.961 1124649.661 carnitine C18:1 3654916.403 2930967.471 3765233.646 3202269.678 2982746.649 1904010.188 2440698.504 2533417.029 2564031.745 2483709.081 2212446.121 2499352.906 2376923.69 2545772.943 2564779.877 2510344.216 2228249.326 2828567.435 2083397.061 2327240.85 carnitine C2_m+0 4473934395 4798228064 5723484495 5515585305 5070369231 4128518659 5167544669 5230575826 5379047111 4962028189 5392415047 5515078913 6585198156 6504738240 6411286914 4780386505 4940797988 5564025341 4909004122 4347285241 carnitine C2_m+1 549230641.5 463836014 559205371.1 535572827.2 494778531.6 415832396.3 522317814.9 525873084.5 541027560 495757019.9 547196825 562480863.3 664502604.7 660638329.1 653161580.4 484703887.9 499313390.2 564324320.6 494440059.1 442985710.5 carnitine C2_m+2 5996042.105 7284814.413 10985340.52 11267448 8556710.249 49477642.63 61226784.46 62399380.26 65044998.29 58905983.51 79738752.06 71407348.18 92508891.93 93550844.89 85752141.2 78110483.6 68875970.46 81937406.81 68938347.99 59729613.66 carnitine C3_m+0 546689093.6 444669660.9 471079764.5 466375056.5 454637574.4 194209895.2 224873259.8 234854537.9 239990459 215676612.4 286317202.4 295329082.7 319957957.2 318517852.4 332248596.7 287964761.8 308908450.4 315725715.9 280775995.2 279283572.2 carnitine C3_m+1 57541500.06 46035002.33 50191070.62 48930674.18 48012094.55 20481106.14 24293924.81 25331102.37 25248202.97 23494143.11 31810262.39 31927240.98 34323628.74 34547519.49 35322454.33 31684040.1 33544754.08 34618648.59 30393255.9 29564909.84 carnitine C3_m+2 1008788.998 616746.421 1511788.183 708720.3695 510595.5749 3309915.576 4015721.687 4044657.294 3787942.544 3589675.804 7203108.803 6466064.662 7333746.659 7128456.387 7518107.904 8398488.253 7588879.448 8049395.966 6597320.946 7696995.958 carnitine C3_m+3 49911729.77 44936486.58 52347159.11 49145601.14 46067346.94 261053328.1 295704780.6 295858065.5 303173685.9 272616636.4 545540301.4 501393034.8 567690246.6 562425391.5 575391320.8 577005290.3 556095825.7 567685086.7 479856946.1 502313593.9 carnitine C4_m+0 1007611650 714707009.1 749868238.6 729807970.7 716577630.9 471644529.7 526461001.5 546911256.7 571847666.5 507846189.7 660277588.2 634674787.8 690088926.3 643063204 718070203.9 679390416.2 654908722.8 704113242 584291543 656340586.3 carnitine C4_m+1 118505677.7 84464388.01 88086104.26 85200080.06 85324879.24 55575447.12 62865645.87 66663971.75 69441649.86 60182988.49 80954131.97 76751265.31 84225441.13 78624114.55 86938111 83222888.88 79657606.74 86273954.04 71253987.16 79611526.45 carnitine C4_m+2 3240284.993 3289061.803 1837100.839 3729924.143 3993582.616 5844650.66 6875067.809 6670543.913 7303675.904 5924654.419 12049588.47 10255555 10852886.29 10578959.88 11944862.4 12299456.49 10562040.74 12155084.92 9014666.394 11781226.14 carnitine C4_m+3 154058.0646 62514.88297 0 77755.20279 18981.32288 118857.3652 188510.2428 206992.9908 316216.4 196810.9971 521341.915 271414.4886 391152.3001 426763.0592 463652.6467 774013.2759 427710.2458 572560.3414 527603.1438 566567.4068 carnitine C5_m+0 9755838.1 7337182.434 9086486.328 7901568.958 8530686.064 9729069.632 10255603.57 11913154.94 11271629.26 10463181.09 14994512.58 12202686.6 15300199.49 15587777.37 14848272.95 14525815.54 14344843.45 15426197.73 13115626.96 12849987.83 carnitine C5_m+1 806333.7953 434477.1401 851298.3333 542440.6593 619686.2825 733153.3453 993112.5037 963962.6565 1109168.984 1050055.899 983567.2411 1300461.057 1664727.705 1369458.875 1260398.793 1329697.876 1187927.022 1475626.66 1172678.609 1074174.825 carnitine C5_m+3 0 0 0 0 0 73998.99837 21657.45268 100385.8755 0 54532.47495 125377.3381 117823.6794 52211.60791 88707.83207 128590.4836 134842.882 108849.3863 203384.4461 174680.7941 189534.014 carnitine C5_m+4 159682.4387 159413.2268 149350.0382 279933.3006 91816.96856 1760433.006 1941837.078 1839098.403 2065616.009 1876689.896 4009079.551 3169045.111 4034789.713 3840344.814 3616614.946 3534754.393 3403860.6 3640442.207 3106781.404 3610066.449 carnitine C5_m+5 17347792.78 11370182.7 0 28497121.94 18566244.08 96941118.71 101371173.3 105887932.3 93982100.37 98380554.51 164081927.1 140232998.9 168310876.3 165685892.5 164830422.5 164941552.7 146898232.3 164414846.3 133825510.6 140855449.9 carnitine C5_m+6 0 0 0 0 0 4883331.322 4539045.35 5002627.929 5275055.041 4934743.973 10933525.13 9671366.196 10478159.14 9982741.758 9954477.744 9770861.449 8523815.774 9770479.143 8422125.475 9215109.557 CDP 4527046.161 3711263.607 3515760.855 3506416.644 3753427.102 2547509.779 2848961.432 2656643.856 3153033.217 2389713.47 4666655.712 3517002.019 3816114.149 4053677.267 4602402.45 2688153.882 3156534.562 2943277.69 2903239.193 2649472.86 citrate_m+0 3694458371 3050930490 3760181657 3169390007 3161479844 3255745466 4091526164 4002526658 3899261156 3742146084 4497789630 4776602160 5054655697 4590704922 5051259217 4463377862 4027021233 4318171147 4029871067 4321851255 citrate_m+1 247545716.7 203130220.8 255570934.3 212890984.4 213977061.3 231070528.7 290373016.1 286131635.1 275929412.6 265682544.7 325016486.6 344674187.3 363941747.7 328394596.4 367746430.4 321467258.1 286541547 309895431.1 287498917.2 309983754 citrate_m+2 0 0 0 0 0 20638142.23 26012010.36 24381497.3 23389358.91 20442924.5 41244081.89 38355741.38 44612394.08 37693800.75 41026532.23 40555762.14 27327230.13 36171408.87 29260298.28 32492964.16 citrate_m+3 0 0 0 0 0 5184522.962 6792731.993 6376668.32 5681783.352 5652177.121 9800702.529 8849983.878 10552500.29 8695905.819 10125075.97 9322020.611 6745489.063 8458338.384 6989147.051 7339723.587 citrulline 1229367460 1062215067 1201067592 1088625099 1008688148 1084653490 1207387473 1278472402 1313597237 1195583296 1247187435 1277650021 1334887530 1204420017 1378348261 1321896915 1240631884 1374567259 1249387465 1280445195 CMP-acetylneuraminate 16782870.27 13146378.37 14205566.12 13077332.66 13595032.09 6895713.947 8603249.011 9072388.057 9466671.324 7647379.85 10503304.14 10279781.07 11075944.36 9228990.328 11230867.1 10133538.83 8492355.126 10413586.79 8142552.828 10909091.81 creatine 1835200009 1376197653 1528544042 1365045333 1254846344 932802523 1043681935 1044545288 1076952608 997953637.3 1214713243 1218641344 1218074635 1358448755 1355112527 1516682948 1425230430 1256443071 1409576249 1289094607 CTP 39795833.39 27732405.25 28833758.22 23262741.68 26285501.15 17113822.96 19795852.03 20099515.74 23357311.76 16914034.59 40912598.56 31417833.78 34068991.46 30801055.81 37221343.27 21278292.72 20922411.72 22652359.22 21988521.77 23413433.36 cystathionine 29078404.3 25952558.37 27078998.87 27991050.89 25792879.21 18840723.74 20022766.33 20685605.03 24557965.42 22547101.7 20855534.36 18726922.38 21638651.83 23145122.46 22302773.54 11390071.34 13542851.52 14243044.83 13879757.3 8631913.337 deoxycarnitine 61927915.33 49663091.11 52870598.44 53434563.92 49404408.73 42450951.16 48581886.62 52409409.05 54412716.11 47119771.48 44492684.2 45379304.47 45268645.76 42395191.29 48372518.68 41777987.92 40669005 43451256.79 36813590.14 40686517.67 dihydroorotate 45488787.13 22408182.27 24380933.67 34644108.94 34925578.82 5244544.714 5071220.062 5588676.044 7045059.798 5444866.545 3964937.766 3608760.564 3595520.926 7111020.914 7175825.735 10494937.25 10667494.42 8260755.335 9670537.36 12660531.68 dihydroxyacetone phosphate 71234788.12 53468875.72 61145048.96 54617448.18 52645994.46 37952453.26 50198484.82 51175107.59 59325616.93 50777028.67 77770910.74 75121961.94 94924044.49 79463079.25 93007467.38 72514585.05 60550434.41 70656999.55 64008189.73 74135419.53 fructose bisphosphate 34489709.76 25400750.2 30258610.97 26010013.76 28208959.71 16583821.52 21757544.59 20642062.78 24056724.93 19371128.96 30066310.82 27746054.12 31407566.55 28096283.69 33127069.06 32022501.25 25025099.17 28737191.16 29545250.92 32527689.51 fumarate_m+0 179188846.8 142746656.8 150125788.1 154449643.2 145377561.1 109312056 106595993.4 112058018.6 112088848.6 106868894.7 119698567.1 137045954.1 118792041.7 116961471.2 133253946.9 112970044 115063448.7 112162578.3 102237770 122399307.7 fumarate_m+1 7007851.286 5416152.581 6032693.241 6085126.543 5543264.716 4805660.354 4788425.704 4729623.155 4579897.19 4880724.207 5280235.292 5794018.103 5017144.317 4963085.96 5647612.907 4987114.635 4747631.123 4993623.205 4107674.774 5361963.383 fumarate_m+2 0 0 21734.83791 45433.54996 0 117270.1246 65114.86633 102377.0378 133279.1188 140984.763 183060.0161 301573.3724 117712.9741 252866.8193 206910.1076 202724.9145 170604.1204 114318.2358 122810.5165 170513.2144 fumarate_m+3 0 0 0 0 0 89555.99311 103312.0807 90932.48381 22749.92344 147418.6979 177555.6203 214525.1193 108504.9645 242753.2449 168473.2336 115322.1778 161519.2259 107270.6736 81955.89712 84204.69935 GDP 6445449.004 3740746.656 4135519.764 4212445.232 4627213.922 3766628.919 4478505.963 4457985.358 5295206.765 3193480.527 6932877.446 5696681.328 6890945.615 6805767.475 7386547.817 3943618.801 3724250.817 3494023.514 3941558.581 3408848.928 GDP fucose 3524514.877 2562327.869 2451940.19 2470126.721 2699148.445 1632733.379 1675757.183 1856320.18 2052434.513 1814950.708 2412258.968 2424683.588 2492199.842 2455966.169 2403333.102 2149436.967 2213838.928 2051089.861 1987748.937 2108567.66 glucose 37756958.14 37538890.84 42680241.03 31270467.12 22129821.87 9040321.785 9125803.31 7909299.089 8338484.277 8959075.383 8980353.755 7893327.217 7328073.843 14053267.04 8553342.483 26757949.77 20375648.19 11693812.25 24781671.24 17263263.47 glutamate_m+0 13164785398 10483982980 10659237416 10527195996 10451469773 10917261308 11864763600 12278713200 12699307750 12016538797 13161372901 13410273171 13228337440 12926697162 13941286815 12464305888 12967710312 13073452882 12389151518 13186012409 glutamate_m+1 748194597.2 593728527.1 598279285.8 599538527.3 590688447.3 655188989.2 700124975.1 721821206.4 750076727.1 712865967.9 776904153.4 777913268 786998583.2 768143453.9 826751908 739490411.5 762288155.1 776970608.5 737834522.6 774652249.4 glutamate_m+2 14583522.51 11955483.56 11552068.58 11798884.89 11918886.31 53433164.32 59040244.61 57888834.39 61134298.68 58168776.65 74044147.61 67262542.12 72713514.38 71826407.23 69582426.6 81551337.5 73754633.47 79333400.58 71629932.6 68798398.32 glutamate_m+3 3860770.368 2324140.325 3579234.806 3161777.499 2636880.126 2395282.505 3828845.77 3750788.697 4160532.208 2894078.114 4343971.162 3660870.889 3602118.101 3941974.13 4049394.958 3813401.882 4109677.033 3917297.564 3849603.228 4389974.626 glutamine_m+0 2416867721 1793640438 1868497966 1634565015 1676995848 1979483921 1998297955 2076333317 2162261273 1919998798 2549786430 2396278266 2165940836 2070663011 2446212920 3081901346 2713435304 2721375493 2578803027 3034902585 glutamine_m+1 130593926 96711587.1 101430420.4 90118151.39 89995361.16 104657333.6 109553165.1 113608667.1 118794878.3 104011006.8 136801466.2 131442529.1 115664204.3 113847517.2 135735346.5 169546768.6 146499131.9 146550864.3 138841813.3 166010627 glutamine_m+2 13640170.03 9536779.878 9645325.536 8899437.504 9175208.213 10633168.59 10702052.13 11415146.95 11623758.88 9956790.413 13766947.81 13422457.9 11692344.9 10758365.7 13660294.48 16564836.48 14907678.48 14731355.29 14047447.75 17313144.79 glutathione reduced_m+0 5187775206 4050691958 4119622290 4219429679 4163349464 3387402812 3702167537 3790979093 4068244773 3849726691 4444560363 4359767945 4457490213 4492693525 4693937909 4371313899 4488417007 4518905784 4303381034 4407811118 glutathione reduced_m+1 539499995.6 412799423.7 423613288.8 437354419.4 431256158.1 348484932.2 377625835.3 391432106.7 430024740.2 409730009.3 473458679.5 455681296.5 459521232.8 468062544.6 485959392.1 468700962.4 466049453.7 473160066.5 457860276.8 461289267.2 glutathione reduced_m+2 1354376.024 759094.1111 5857604.286 3436732.273 2801356.405 23638369 22598947.07 34977927.77 25477832.66 29621183.36 39380457.36 17567589.23 37837608.24 48355488.59 29409630.99 43380733.79 47732693.59 53269749.95 45418522.93 41212051.39 glutathione reduced_m+3 0 0 0 0 0 357328.7388 1012924.527 780764.4254 975663.3428 1300798.262 2252071.083 1349398.098 0 2164009.233 1157182.043 2940574.382 3685923.122 3336691.016 3143826.327 1520902.329 glyceraldehyde 3-phosphate 36706284.14 28111338.28 31448914.14 28744907.09 29211279.27 31649455.54 34488407.14 35206086.85 35979242.9 34686116.55 33516100.87 37069702.58 36757652.26 33678395.4 38559657.97 27681874.63 26408290.52 27426506.42 23573377.39 26398850.99 glycerate 7894220.101 6927461.441 7446850.888 6546159.173 5803599.953 5906559.298 6362224.137 6113106.787 6591016.922 6267103.673 6830816.527 7144012.851 7227071.142 7660274.558 7603572.234 9998998.572 9295848.108 8298802.534 9832340.91 8586902.502 glycerol 3-phosphate 175429834.3 138067653.1 152234717.8 141130410.8 140887582.1 211236734.5 247874730.3 249684531.8 263660948.7 253318420.4 287140989.7 270273324.4 307921485.9 294984056.7 305237193.2 314798299 322753957.8 352956012.9 312470429.7 303399825.1 glycerylphosphorylcholine 13545647599 9585553009 10778796563 9964204002 9720955011 12523870495 14503819104 15149513624 15405551974 14544214306 15452372350 14762830521 16766990654 15872971512 16960917950 18832488747 18189266832 20695820195 18098304064 17664860098 glycine 17528266.3 14556054.46 16056742.76 15194834.9 15250326.03 5315573.061 5113781.161 5723044.48 6324671.626 5650524.306 8372728.102 9011239.44 9162691.072 10324998.19 9544326.211 9440994.907 11136037 10166522.81 9645532.864 8428030.648 GTP 25213173.33 16179273.34 18249122.13 14391831.08 16296156.18 12846095.56 15860496.76 16419561.89 17190776.53 12803205.18 34290703.94 24450167.29 28596208.21 25703502.08 30684257.72 15755179.1 14606589.39 16830510.85 17010958.46 17252728.19 guanosine 914671.7193 487905.7836 385566.0951 452488.6207 847484.8354 1004362.582 909516.7164 1150314.883 1161158.84 1258824.33 1904501.156 1332130.21 1166284.71 1853474.702 1303327.062 1583454.712 1268143.898 1326084.751 1309535.074 996756.0153 hexose phosphate 26090537.57 21632697.78 22212431.58 24134638.95 23249345.98 22098497.53 23775350.01 22991846.59 27062227.26 28580931.27 14184994.97 13397086.21 13484467.22 25648935.1 23868373.12 30152572.38 40855302.85 31123470.16 34245341.19 32991667.39 histidine 2951366957 2639044948 2815553634 2945016810 2709362314 3039288529 2844068026 2911559802 3237779505 3630984644 3145690458 2839390282 2890793712 4050063151 3148873505 2985735990 4233397088 3094859759 3912662254 2758083588 homocitrulline 1826113.981 1025786.432 2064441.193 1386059.596 1251389.271 1032929.878 1758685.915 1738677.981 1918248.643 1803360.956 2307429.652 2522606.544 2511575.41 2195280.259 2275820.301 2392766.43 2043185.458 2356021.07 1748763.04 2007297.351 hypotaurine 14066085.06 11581361.92 9534351.246 14087409.57 11566743.31 26002818.45 22081634.34 22842231.69 26284395.77 27392374 23670777.34 19571339 17638656.42 26358296.1 19274722.2 21808175.09 28355103.01 19895300.26 26844740.26 19834450.15 hypoxanthine 2405122.552 1944806.813 1726168.975 1663033.164 1673676.952 1254150.72 1517536.913 1517216.23 1405637.967 1241165.456 1744879.745 1192054.108 1345088.145 1246001.854 1269396.416 1433372.426 1518987.223 1733188.335 1598750.852 1526423.038 inosine 1082440.41 720360.6192 837321.0315 911777.7785 943513.9833 706562.8112 782434.314 743343.45 949526.4871 856720.4819 791965.2899 734616.58 792787.707 858677.2333 782934.048 965316.0625 1084302.493 1041077.239 1112720.77 1114733.807 Inositol 128942201 113385625.3 118618441.2 122810355.4 116398936.6 310237475.3 262710707.5 284367145.5 279902995.5 295115833.5 248827437.5 249063867.8 249331525.1 256984966.3 248533400.3 227465805.5 256040738.4 238343953.4 230935401.5 213686476.5 ketoleucine+ketoisoleucine_m+0 662544 565731 637295 992435 744774 1038671 1128707 1005482 1013462 995823 1062856 969089 1190064 1350669 1084386 1136809 1234689 1403494 1098979 953764 ketoleucine+ketoisoleucine_m+5 276885 315514 253886 296359 265718 364919 417712 415401 405940 388447 315498 399043 400406 441416 380599 532294 485860 458526 652412 482430 ketoleucine+ketoisoleucine_m+6 16481609 15561606 16334997 14280881 12694633 19504447 21117935 18933690 21989561 20840922 19300835 17856095 19753027 24007739 20556105 26787039 24579713 22403255 27678622 22535172 kynurenine 3699628.778 1850183.844 2420619.015 2598908.378 2475735.217 2568973.992 3544799.568 3446371.407 3503589.032 3291513.074 3020481.317 3387052.223 3019945.578 3424251.522 3887930.366 3129858.157 3476989.294 3372334.327 3477367.833 3334618.536 lactate 837108682.6 667393378.9 723417635.6 646477934.1 596840105.6 382056955.9 423406144 373238649.3 461599438.1 410274212.8 540975248.4 517308918.5 531115463.8 661396858.4 556406487.1 827122338.6 717646681.2 633019039.3 803485474.8 656203916.1 leucine+isoleucine_m+0 149867594.3 123707643.1 144765166.3 125113241.1 122078945.6 149570557.8 170312023.9 175855352.3 190285366.6 171842497.1 189985304.7 183898548.2 205142323.6 206220535.6 210032847.7 198005852.7 197690298.2 206226699.4 198676248.5 177808933.6 leucine+isoleucine_m+1 9502210.855 7359197.866 8565832.997 7418838.694 4028530.731 9419279.172 10930032.35 10935664.27 11866851.99 10681702.97 12034692.06 11332294.54 12588479.65 12471703.23 12595355.34 12773794.58 12860909.46 12652443.48 12323308.27 10761188.48 leucine+isoleucine_m+4 2603247.141 1540876.891 1975084.662 1672748.184 1717432.332 2342228.921 2285012.327 2494342.875 2608902.285 2464095.965 3173818.08 2990872.734 2898661.533 3289832.017 2573979.292 3099839.057 3547397.623 3173188.878 3430110.441 3080615.765 leucine+isoleucine_m+5 82783057.16 65853236.8 75012016.77 66859095.62 63633613.33 68638180.2 74589299.63 80422044.45 84084178.68 75521132.12 86948727.82 87053172.53 89715372.32 87674656.32 96263935.66 93908997.88 92521082.35 93544171.81 87471551.12 89107054.07 leucine+isoleucine_m+6 3099585951 2484644067 2806882676 2482969762 2366738367 2519646440 2830773082 2952807994 3115664553 2811120580 3233971080 3257879692 3327507489 3241475780 3565155914 3457977874 3454461917 3471182947 3273294188 3324409420 lysine 108127266.3 93230407.77 106284460.7 95256574.07 82421535.04 127728085.6 138998614.3 132802293 140212588.2 155026638.8 142795717.3 148835005.7 146895398.3 158301184.2 150223611.6 132410620.5 143410031.9 124605307.3 134442026.6 118939520 malate_m+0 2778064471 2319743716 2362953570 2524280153 2376754786 1866640277 1770801910 1888748002 1876450873 1803148235 1967331573 2217804686 1978058759 1944251396 2144695584 1863894512 1906451814 1856852662 1712712417 2020500956 malate_m+1 125785238.3 103747437.9 105387540.3 113487536.5 106034553.1 87630963.37 84094828.55 89035075.59 89987046.97 86043620.15 94322633.19 104533499 94900184.12 91702829.33 101197526.8 89050981.42 91911177.71 88380561.18 80821435.44 94712565.41 malate_m+2 2050921.119 1565062.276 1856564.681 2048301.47 1769025.925 7222935.886 6257766.053 6631232.014 6356193.448 6022825.482 7978893.203 7900992.454 8114477.449 8218973.901 8041125.911 8950255.342 7722649.5 7953591.605 7123894.695 7226652.739 malate_m+3 138477.1188 272898.5846 266740.1395 296345.4763 244471.5053 5553242.322 4951088.087 5520192.723 4850269.127 4895016.72 7404192.786 6966090.743 6810904.921 6246806.92 6263810.559 7325194.166 5760183.813 6262370.089 5627519.325 6500748.735 methionine 345389383.9 275877111.4 307329896.1 283625685.1 269172212.8 260427225.6 287968108.4 306470462.6 324747531.6 293135723.4 293503962.2 287274974.2 297256905.3 284213427.7 313842135.4 320959408.5 315240600.9 313029446.2 303515952.5 300372733.7 N-acetylaspartate_m+0 5357423313 4212595241 4465102321 4235767158 4140804533 352707159.4 398295570.7 402314572.3 409073697.3 378733675.2 162649457.7 161513156.1 169241838.5 158556110.5 170463785.4 207894253.2 192226046.6 204358999 179697827.2 200039384.2 N-acetylaspartate_m+1 354046939.4 282930072.7 300456391.9 283290495.1 277962979.8 24586785.93 27180031.22 28384350.78 28145592 26099310.43 11480885.86 10664808.91 11469785.85 10822474.4 11473327.21 14635246 12963578.41 14713713.15 12265180.19 13569127.75 N-acetylaspartate_m+2 38068.28036 39678.68579 62815.23483 71057.41573 0 2323591.51 2649467.673 2511815.562 2716789.02 2000513.155 1363020.402 1078949.337 1082488.583 998132.3745 1143632.354 2718834.223 1851500.553 2303408.073 1760298.808 1916736.408 N-acetylaspartate_m+3 0 0 0 0 0 611630.803 641243.2946 495357.2657 534417.3218 540027.6535 252024.6122 104358.5448 131814.691 72053.82629 63008.93424 478608.294 346349.7721 460988.9682 221071.0705 412616.9608 N-acetylaspartylglutamate 327254986.3 237978993.2 237367419.1 230383472.6 232479696.6 2631640.784 3205462.707 3038739.123 3400383.771 2982569.309 1182618.626 1217198.861 1326463.376 929779.3411 1374896.856 1354320.373 1191245.034 1278617.458 1226485.078 1519736.549 N-acetylglutamate 367903224.3 280464016.2 296373215.3 277097942.5 279176809.2 77668000.82 83678369.47 87005101.41 87939184.23 83204935.48 87842407.67 87971145.21 89893642.62 79669373.81 91231263.91 76777843.11 70345910.76 79254961.19 69056905.81 76591292.75 N-acetylneuraminic acid 18610273.81 14211322.56 14993958.31 13823019.36 13149637.71 8206914.872 9184120.244 8912074.049 9623901.947 8840060.165 19163762.31 18601670.78 17861140.18 17884898.05 19571164.01 19853068.01 18599782.79 18891516.74 17255066.05 18820143.16 NAD 338695682.8 264364752.6 271386804.6 276390298.1 270300453.1 236802472.8 275482258.7 264094843.6 290113303.7 271508103.6 303684694.8 300044280.6 303329638 308177090.8 332360135.2 280109111.4 291639900 287998479.1 263366920.6 291211060.3 NADH 4232076.487 4391813.744 4451572.907 1853008.513 1674694.463 1474374.066 1482332.022 1451977.746 1922337.906 1550395.075 6545814.148 6009160.566 7836653.62 3133183.515 4184302.008 1607417.34 1303397.387 2171761.323 1692832.171 1356983.75 N-carbamoylaspartate 16236390.5 10529364.57 9795142.025 9871226.609 9603864.782 850149.5662 910748.595 817852.7761 1119392.108 1003721.748 2754944.064 3321335.718 2984138.252 2423338.492 3059349.243 2751053.156 2693337.316 2765493.886 2324281.907 3565760.638 ornithine 30047887.21 27771505.64 30309734.03 28516661.3 27019549 30602499.2 28296678.34 27388614.74 30472314.62 38392925.3 25636915.98 26952819.58 26122276.57 35569677.53 28093853.17 27018503.72 29673418.4 24524030.2 28875333.78 22438499.02 orotate 152686363.8 94992788.23 95739638.45 94594179.64 89939282.73 9757625.447 10579956.28 9291383.449 10964805.88 9418768.442 16449176.8 17681541.41 17244465.38 23071452.92 21740710.86 32137987.71 27737160.81 24131886.07 31010046.37 34396066.24 oxidized glutathione 10465374.23 8174710.732 6798798.119 6471669.886 7220200.231 3900426.912 4621786.691 4511363.844 6914332.366 4367780.153 5563894.329 6721956.701 6281473.81 5985769.349 8275117.454 6213757.699 5898467.352 7233813.627 4765230.738 5615948.909 palmitate 30912295.01 24141962.25 20004495.53 20192020.71 18759713.77 16976034.82 16836650.99 15607832.16 17486130.32 12786826.09 28871083.12 25780135.47 14596042.26 17908901.47 13444296.9 15419338.33 10553564.27 14416736.77 18459246.96 10697058.43 pentose phosphate 18888936.25 13786611.83 15320648.36 13271257.88 13282869.14 4621651.83 5384079.729 5457437.425 6752253.723 5812559.601 8151453.062 7489868.036 8880601.054 8083168.714 9914894.735 10511366.61 10162459.58 10046118.96 10060400.79 12021239.72 phenylalanine 885700315.1 708090810.5 777948420.2 716988033.9 662959538.5 856627187.1 969800739.8 993459009.6 1042454795 957303478.8 1065367340 1038545703 1134033867 1086471944 1191479838 1081454880 1095132498 1130508456 1050254633 1010247891 phosphocreatine 868539631.5 664177141.6 680392646.6 687608988 655580663.5 1553223.01 1468328.035 1287606.321 1666288.157 1719407.862 17166058.6 13865674.73 15314720.76 19304800.19 15644117.86 4629058.368 3761473.56 4667007.078 4524571.682 2565447.6 phosphoenolpyruvate 18556861.45 14490771.97 14661047.36 11612096.36 11004225.99 5342152.123 6674913.445 5991830.362 6181478.02 5559631.399 16490226.96 19333105.76 18199513.03 10642525.78 15038830.93 11311149.28 12697285.73 14908054.34 9256505.874 12872117.22 phosphorylcholine 29939768823 20427190686 21965005310 21948979063 21787938624 4425374286 5108317052 5216600377 5795994405 5249372604 4173352194 3813150208 3774124147 3763621978 4322295582 4772464988 4471842281 4421491470 4170601491 4641254407 proline_m+0 28134585255 21683928845 23057728519 22407424857 22015016952 12305734021 13088502897 14828548901 14865932523 14068837096 16098434235 16639897735 17058827763 16384667829 17868238368 16429764902 16384800832 16800633409 15508278424 15744356073 proline_m+1 1639265673 1253624862 1338255343 1310399373 1284308819 725857753.6 770228946.2 876576873.6 879951562.1 832549022.7 953933956.3 988521487.1 1011480568 971323937.1 1060457120 971973143.4 970242031.9 996085801.5 919310713 940417855.4 proline_m+2 37085733.49 27992021.92 31271707.1 30327164.11 29817280 35629677.93 34720550.42 37828162.84 39896963.89 37520052.29 52922751.17 50618941.83 52266625.47 51719112.68 53485371.28 61187866.66 57349417.51 58395375.29 51287881.18 52875967.18 proline_m+3 0 0 0 0 0 2158607.168 2248104.987 2429864.665 2320387.291 2324522.725 3628881.08 2456589.297 3565478.11 3197628.895 2914552.106 4250032.896 4936001.855 4259414.292 4681225.822 3612026.034 pyroglutamate_m+0 361450536 414848508.1 454570654.7 385956833.4 376824761.6 278589584.3 310539154 296721002.4 332518457.9 301759221.7 353100017.6 359114251 364251865.3 391753564.2 384065719.3 469875337.6 435620403.1 414854468.1 448286365.4 439544070.5 pyroglutamate_m+1 19720393.03 22725658.12 26294150.56 21408754.77 21544181.31 15678044.05 18370810.21 17495319.8 19298993.8 17381940.4 19580939.82 20385399.61 20530712.5 22426655.35 21984336.71 26105272.29 24662907.09 23526851.25 26373568.38 25066374.61 pyroglutamate_m+2 161265.6908 209636.1289 303113.107 188620.3961 192618.1837 482646.9323 473338.9506 356128.8917 537818.6409 433107.4052 564908.3766 495508.8576 534221.6194 542031.4336 537438.3706 926685.9242 667594.245 915666.142 823962.866 740461.311 pyruvate 36028408.63 26843950.08 33535778.65 28609102.62 25418233.31 16182120.11 20289684.91 15476202.1 21603967.53 17993112.69 20630443.81 18901612.93 19587803.53 27442422.43 22262188.74 34996088.7 31401379.85 25397478.9 33743939.48 27651509.63 S-(2-succinyl)cysteine 2800785.893 2482926.116 2402321.098 2354533.648 2620135.809 2284203.745 2734607.135 2917166.912 3058434.98 2861928.466 2549463.447 2401668.405 2934061.793 2635067.64 2684606.993 1944897.9 2303567.856 2393488.656 2202370.474 1999065.967 S-adenosylhomocysteine 22857743.61 17587977.4 18765852.79 18918823.17 19109919.93 11206448.95 13403565.57 14325415.83 14962769.46 13987211.7 18338792.59 19943503.53 19841343.27 19474806.39 21304400.75 16916570.51 18612449.44 20068064.53 17331329.65 18981128.29 S-adenosylmethionine_m+0 65844016.99 69949954.96 67066717.92 74090308.71 71278530.12 100186766.4 94654471.95 99567963.76 103121118.7 105749586.5 104336898 106504187.2 101357145.3 114770582.6 111859825.2 110385353.7 116459245.5 104753485.1 113184050.8 113949743.3 S-adenosylmethionine_m+1 8731208.253 10141618.06 9632651.227 11335320.08 10820674.06 15783688.46 15048537.84 15628877.78 16678571.55 16302558.22 16062473.95 16344797.02 15556724.68 18398263 18105028.96 17539943.89 18188298.57 16125664.65 17586393.23 18077355.78 S-adenosylmethionine_m+2 47135.58286 118356.9782 97489.64088 124102.3201 123173.9843 485757.4823 302452.7682 758462.1904 634924.942 343845.2973 875888.8748 644681.213 396142.4848 798359.5717 990168.868 662994.9765 838766.4727 512728.4908 963595.6441 691770.2214 sedoheptulose 7-phosphate 2017920.977 1640788.558 1617130.975 1642328.655 1825921.711 868840.3933 539100.4032 721907.0592 920018.25 2132929.901 1286188.406 1143411.395 859223.4057 1694554.701 1270417.932 1672445.475 4912209.818 1433941.867 1987157.146 1499069.589 serine 68383626.47 55452845.22 56338616.86 59579109.01 54096619.65 11488274.4 12507820.17 12982930.5 14006499.83 12288906.1 14432058.77 14664007.64 14717985.68 15512804.87 15924315.58 17226010.15 17119389.27 17121246.92 17261556.71 15705285.55 S-lactoylglutathione 2254044.459 1537978.815 1951127.378 2028622.35 1926505.659 2983950.16 3873452.649 4041325.585 4179437.299 3815133.986 5002889.674 4905497.29 5586491.663 5447086.593 5831229.545 4855906.409 4462121.723 5427565.117 4602683.907 4749302.501 S-Succinylglutathione 6444487.841 5236316.08 5296813.103 5187425.915 5181342.454 1619490.56 1767325.89 1727446.974 2096399.811 1951136.085 2635426.973 2328927.459 2486350.709 2589070.364 2730318.389 2176279.02 2189528.467 2175890.147 1863083.072 2011528.673 succinate 46298424.48 32345761.73 31501172.68 33598853.6 32817601.73 12186420.68 11414691.97 12265367.44 12446789.64 11707042.51 11300271.61 10933390.73 10317135.52 11649922.24 12188329.51 16392867.87 16018439.08 13700741.46 15729344.48 15334007.87 taurine 1456148796 1165458443 1300296697 1196440120 1078083490 2814861792 2953618369 2957996763 3133922653 2979376435 2728513115 2570074504 2648083168 2802143928 2700823982 2776798409 2614452115 2557885907 2651747374 2445672798 threonine 1046563516 843766372.2 911552903.4 910226148.7 815033419.4 365482969.1 411497080 425749737.6 438399111.4 421635987.9 452413115.2 458029591.9 471016314.7 484692083.9 485913651.9 480133497.1 496876687.7 498196970.1 480986236.7 452250085.9 tryptophan 1091118799 866456586.1 975820164.1 885414589.1 829485736.2 1083168515 1213985835 1269801194 1350802069 1244729490 1436466737 1416284799 1526614564 1492780489 1584844689 1451084281 1467484022 1504646050 1439519051 1355656896 tyrosine 639605376.6 551599390.3 640785422.5 587568905.7 529922289.3 629074972.3 711317192.8 715117641.8 790623265.4 688511777.5 888514934.8 858543140.9 887302649.8 864777144.3 944819660 903538530.2 892737758.2 927933031.8 857767932.8 853329578.1 UDP 59067277.82 40740533.99 38052983.92 38754384.05 40363099.98 18952351.31 23926919 24400700.42 26213266.06 20028327.79 33444221.98 38729878.01 37689052.68 30093853.93 45714003.83 36360398.01 37050055.9 37222364.85 26345344.39 31504968.03 UDP-GlcNac 474459027.4 348539211 410353574.8 351552831.9 352516995.8 218669158.7 280002417.9 283590364 319956928 277855564.4 352339780.9 343898253.1 381119924.4 297247782.1 413903888.9 373332159.6 336219775.8 398837061.5 321605754.5 379055120.1 UDP-glucose 178319762.7 140440544.7 138979051.2 140419733.6 141394229.8 88405757.17 93033917.3 93324345.73 106455017 94984513.16 125543561.9 122687109.7 122671866.2 114527918.7 128982176.8 115310812.2 119365886.7 118024297.6 107826735.1 120008921.1 UMP 1655117.132 1879583.13 1561102.012 1654771.608 1612816.032 1203452.318 1117819.889 1077046.649 1323648.405 1301854.292 1768262.854 1719306.411 1960887.087 1721430.381 1619110.442 1364675.189 1066545.107 1435801.286 1690676.812 1233926.111 UTP 183445590.7 128855022.8 133032936.7 116559767.7 124517377 70183096.35 75732118.72 78558148.04 91011276.93 68723192.76 148440632.8 130872675.7 137791555.5 119004481.9 142811667.5 101775729 101512823.6 108929262.7 102017634.7 114249831.1 valine 379563104.9 348401035.7 401160994.2 371715422.7 346934220.9 481419674.7 542132776.3 557368209.7 577730540.1 554942694.8 561880023.2 598971132.9 617503584.9 603334346.5 639556848.5 654282674.4 657440160.1 687455542.3 606741440.6 592756802.6 xanthine 23650967.29 18110339.69 21390074.1 17661615.93 16122292.36 8271525.663 8939383.009 7833786.165 9206117.784 8840866.758 9516457.639 10038114.99 9675140.837 12680693.24 10016795.39 18555996.11 15818635.57 13495424.27 17619969.5 14797824.81 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name HMDB_ID Molecular Formula KEGG_ID Chemspider_ID Pubchem_ID CAS 2-hydroxyglutarate_m+0 HMDB0059655 C5H8O5 C02630 42 43 2889-31-8 2-hydroxyglutarate_m+1 HMDB0059655 C5H8O5 C02630 42 43 2889-31-8 2-hydroxyglutarate_m+2 HMDB0059655 C5H8O5 C02630 42 43 2889-31-8 2-hydroxyglutarate_m+3 HMDB0059655 C5H8O5 C02630 42 43 2889-31-8 2-oxoglutarate_m+0 HMDB0000208 C5H6O5 C00026 50 51 328-50-7 2-oxoglutarate_m+1 HMDB0000208 C5H6O5 C00026 50 51 328-50-7 2-oxoglutarate_m+2 HMDB0000208 C5H6O5 C00026 50 51 328-50-7 2-oxoglutarate_m+3 HMDB0000208 C5H6O5 C00026 50 51 328-50-7 2/3-phosphoglycerate HMDB0000807 C3H7O7P C00597 704 724 820-11-1 4-hydroxyproline HMDB0000725 C5H9NO3 C01015 5605 5810 618-27-9 6-phosphogluconate HMDB0001316 C6H13O10P C00345 82615 91493 921-62-0 aconitate_m+0 HMDB0000072 C6H6O6 C00417 558863 643757 585-84-2 aconitate_m+1 HMDB0000072 C6H6O6 C00417 558863 643757 585-84-2 aconitate_m+2 HMDB0000072 C6H6O6 C00417 558863 643757 585-84-2 aconitate_m+3 HMDB0000072 C6H6O6 C00417 558863 643757 585-84-2 adenine HMDB0000034 C5H5N5 C00147 185 190 73-24-5 adenosine HMDB0000050 C10H13N5O4 C00212 54923 60961 58-61-7 ADP HMDB0001341 C10H15N5O10P2 C00008 5800 6022 58-64-0 alanine HMDB0000161 C3H7NO2 C00041 5735 5950 56-41-7 AMP HMDB0000045 C10H14N5O7P C00020 5858 6083 61-19-8 arginine HMDB0000517 C6H14N4O2 C00062 6082 6322 1119-34-2 argininosuccinate HMDB0000052 C10H18N4O6 C03406 16059 16950 2387-71-5 Asparagine HMDB0000168 C4H8N2O3 C00152 6031 6267 70-47-3 aspartate_m+0 HMDB0000191 C4H7NO4 C00049 5745 5960 56-84-8 aspartate_m+1 HMDB0000191 C4H7NO4 C00049 5745 5960 56-84-8 aspartate_m+2 HMDB0000191 C4H7NO4 C00049 5745 5960 56-84-8 aspartate_m+3 HMDB0000191 C4H7NO4 C00049 5745 5960 56-84-8 ATP HMDB0000538 C10H16N5O13P3 C00002 5742 5957 34369-07-8 betaine HMDB0000043 C5H11NO2 C00719 243 248 107-43-7 carnitine HMDB0000062 C7H16NO3 C00318 2006614 10917 541-15-1 carnitine C14 HMDB0005066 C21H41NO4 NA 4149853 53477791 25597-07-3 carnitine C16 HMDB0000846 C23H45NO4 C02990 10128117 11953816 2364-67-2 carnitine C18 HMDB0000848 C25H50NO4 NA NA 52922056 25597-09-5 carnitine C18:1 HMDB0005065 C25H47NO4 NA 21403150 46907933 38677-66-6 carnitine C2_m+0 HMDB0000201 C9H17NO4 C02571 5406074 NA 3040-38-8 carnitine C2_m+1 HMDB0000201 C9H17NO4 C02571 5406074 NA 3040-38-8 carnitine C2_m+2 HMDB0000201 C9H17NO4 C02571 5406074 NA 3040-38-8 carnitine C3_m+0 HMDB0000824 C10H19NO4 C03017 164090 188824 20064-19-1 carnitine C3_m+1 HMDB0000824 C10H19NO4 C03017 164090 188824 20064-19-1 carnitine C3_m+2 HMDB0000824 C10H19NO4 C03017 164090 188824 20064-19-1 carnitine C3_m+3 HMDB0000824 C10H19NO4 C03017 164090 188824 20064-19-1 carnitine C4_m+0 HMDB0002013 C11H21NO4 C02862 184820 213144 25576-40-3 carnitine C4_m+1 HMDB0002013 C11H21NO4 C02862 184820 213144 25576-40-3 carnitine C4_m+2 HMDB0002013 C11H21NO4 C02862 184820 213144 25576-40-3 carnitine C4_m+3 HMDB0002013 C11H21NO4 C02862 184820 213144 25576-40-3 carnitine C5_m+0 HMDB0013128 C12H23NO4 17353685 17353685 16226475 40225-14-7 carnitine C5_m+1 HMDB0013128 C12H23NO4 17353685 17353685 16226475 40225-14-7 carnitine C5_m+3 HMDB0013128 C12H23NO4 17353685 17353685 16226475 40225-14-7 carnitine C5_m+4 HMDB0013128 C12H23NO4 17353685 17353685 16226475 40225-14-7 carnitine C5_m+5 HMDB0013128 C12H23NO4 17353685 17353685 16226475 40225-14-7 carnitine C5_m+6 HMDB0013128 C12H23NO4 17353685 17353685 16226475 40225-14-7 CDP HMDB0001546 C9H15N3O11P2 C00112 5902 6132 63-38-7 citrate_m+0 HMDB0000094 C6H8O7 C00158 305 311 77-92-9 citrate_m+1 HMDB0000094 C6H8O7 C00158 305 311 77-92-9 citrate_m+2 HMDB0000094 C6H8O7 C00158 305 311 77-92-9 citrate_m+3 HMDB0000094 C6H8O7 C00158 305 311 77-92-9 citrulline HMDB0000904 C6H13N3O3 C00327 9367 9750 372-75-8 CMP-acetylneuraminate HMDB0001176 C20H31N4O16P C00128 395082 448209 3063-71-6 creatine HMDB0000064 C4H9N3O2 C00300 566 586 57-00-1 CTP HMDB0000082 C9H16N3O14P3 C00063 5941 6176 65-47-4 cystathionine HMDB0000099 C7H14N2O4S C02291 388392 439258 56-88-2 deoxycarnitine HMDB0001161 C7H15NO2 C01181 705 725 407-64-7 dihydroorotate HMDB0003349 C5H6N2O4 C00337 388355 439216 5988-19-2 dihydroxyacetone phosphate HMDB0001473 C3H7O6P C00111 648 668 57-04-5 fructose bisphosphate HMDB0001058 C6H14O12P2 C00354 9848 10267 488-69-7 fumarate_m+0 HMDB0000134 C4H4O4 C00122 10197150 444972 110-17-8 fumarate_m+1 HMDB0000134 C4H4O4 C00122 10197150 444972 110-17-8 fumarate_m+2 HMDB0000134 C4H4O4 C00122 10197150 444972 110-17-8 fumarate_m+3 HMDB0000134 C4H4O4 C00122 10197150 444972 110-17-8 GDP HMDB0001201 C10H15N5O11P2 C00035 8630 8977 146-91-8 GDP fucose HMDB0001095 C16H25N5O15P2 C00325 388350 439211 15839-70-0 glucose HMDB0003345 C6H12O6 C00267 71358 79025 492-62-6 glutamate_m+0 HMDB0000148 C5H9NO4 C00025 NA 33032 56-86-0 glutamate_m+1 HMDB0000148 C5H9NO4 C00025 NA 33032 56-86-0 glutamate_m+2 HMDB0000148 C5H9NO4 C00025 NA 33032 56-86-0 glutamate_m+3 HMDB0000148 C5H9NO4 C00025 NA 33032 56-86-0 glutamine_m+0 HMDB0000641 C5H10N2O3 C00064 5746 5961 56-85-9 glutamine_m+1 HMDB0000641 C5H10N2O3 C00064 5746 5961 56-85-9 glutamine_m+2 HMDB0000641 C5H10N2O3 C00064 5746 5961 56-85-9 glutathione reduced_m+0 HMDB0000125 C10H17N3O6S C00051 111188 124886 70-18-8 glutathione reduced_m+1 HMDB0000125 C10H17N3O6S C00051 111188 124886 70-18-8 glutathione reduced_m+2 HMDB0000125 C10H17N3O6S C00051 111188 124886 70-18-8 glutathione reduced_m+3 HMDB0000125 C10H17N3O6S C00051 111188 124886 70-18-8 glyceraldehyde 3-phosphate HMDB0001112 C3H7O6P C00661 388314 439168 591-59-3 glycerate HMDB0000139 C3H6O4 C00258 388334 439194 473-81-4 glycerol 3-phosphate HMDB0000126 C3H9O6P C00093 388308 439162 57-03-4 glycerylphosphorylcholine HMDB0000086 C8H20NO6P C00670 571409 657272 28319-77-9 glycine HMDB0000123 C2H5NO2 C00037 730 750 56-40-6 GTP HMDB0001273 C10H16N5O14P3 C00044 6569 6830 86-01-1 guanosine HMDB0000133 C10H13N5O5 C00387 6544 6802 118-00-3 hexose phosphate HMDB0001401 C6H13O9P C00092 5743 5958 56-73-5 histidine HMDB0000177 C6H9N3O2 C00135 6038 6274 71-00-1 homocitrulline HMDB0000679 C7H15N3O3 C02427 58582 65072 1190-49-4 hypotaurine HMDB0000965 C2H7NO2S C00519 96959 107812 300-84-5 hypoxanthine HMDB0000157 C5H4N4O C00262 768 790 68-94-0 inosine HMDB0000195 C10H12N4O5 C00294 5799 6021 58-63-9 Inositol HMDB0240209 C6H12O6 C19891 10254647 NA 643-12-9 ketoleucine+ketoisoleucine_m+0 HMDB0000695 C6H10O3 C00233 69087 70 816-66-0 ketoleucine+ketoisoleucine_m+5 HMDB0000695 C6H10O3 C00233 69087 70 816-66-0 ketoleucine+ketoisoleucine_m+6 HMDB0000695 C6H10O3 C00233 69087 70 816-66-0 kynurenine HMDB0000715 C10H7NO3 C01717 3712 3845 492-27-3 lactate HMDB0000190 C3H6O3 C01432 96860 107689 79-33-4 leucine+isoleucine_m+0 HMDB0000687 C6H13NO2 C00123 5880 6106 328-39-2 leucine+isoleucine_m+1 HMDB0000687 C6H13NO2 C00123 5880 6106 328-39-2 leucine+isoleucine_m+4 HMDB0000687 C6H13NO2 C00123 5880 6106 328-39-2 leucine+isoleucine_m+5 HMDB0000687 C6H13NO2 C00123 5880 6106 328-39-2 leucine+isoleucine_m+6 HMDB0000687 C6H13NO2 C00123 5880 6106 328-39-2 lysine HMDB0000182 C6H14N2O2 C00047 5747 5962 56-87-1 malate_m+0 HMDB0031518 C4H6O5 C00497 83793 92824 636-61-3 malate_m+1 HMDB0031518 C4H6O5 C00497 83793 92824 636-61-3 malate_m+2 HMDB0031518 C4H6O5 C00497 83793 92824 636-61-3 malate_m+3 HMDB0031518 C4H6O5 C00497 83793 92824 636-61-3 methionine HMDB0000696 C5H11NO2S C00073 5907 6137 63-68-3 N-acetylaspartate_m+0 HMDB0000812 C6H9NO5 C01042 58576 65065 997-55-7 N-acetylaspartate_m+1 HMDB0000812 C6H9NO5 C01042 58576 65065 997-55-7 N-acetylaspartate_m+2 HMDB0000812 C6H9NO5 C01042 58576 65065 997-55-7 N-acetylaspartate_m+3 HMDB0000812 C6H9NO5 C01042 58576 65065 997-55-7 N-acetylaspartylglutamate HMDB0001067 C11H16N2O8 C12270 164080 188803 3106-85-2 N-acetylglutamate HMDB0001138 C7H11NO5 C00624 64077 70914 1188-37-0 N-acetylneuraminic acid HMDB0000230 C11H19NO9 C00270 392810 445063 131-48-6 NAD HMDB0000902 C21H27N7O14P2 C00003 5682 5892 53-84-9 NADH HMDB0001487 C21H29N7O14P2 C00004 903 439153 58-68-4 N-carbamoylaspartate HMDB0000828 C5H8N2O5 C00438 84022 93072 13184-27-5 ornithine HMDB0000214 C5H12N2O2 C00077 6026 6262 3184-13-2 orotate HMDB0000226 C5H4N2O4 C00295 942 967 65-86-1 oxidized glutathione HMDB0003337 C20H32N6O12S2 C00127 58835 65359 27025-41-8 palmitate HMDB0000220 C16H32O2 C00249 960 985 57-10-3 pentose phosphate HMDB0001548 C5H11O8P C00117 389102 440101 4300-28-1 phenylalanine HMDB0000159 C9H11NO2 C02057 5910 6140 63-91-2 phosphocreatine HMDB0001511 C4H10N3O5P C02305 567 587 67-07-2 phosphoenolpyruvate HMDB0000263 C3H5O6P C00074 980 1005 138-08-9 phosphorylcholine HMDB0001565 C5H14NO4P C00588 989 1014 3616-04-4 proline_m+0 HMDB0000162 C5H9NO2 C16435 128566 145742 147-85-3 proline_m+1 HMDB0000162 C5H9NO2 C16435 128566 145742 147-85-3 proline_m+2 HMDB0000162 C5H9NO2 C16435 128566 145742 147-85-3 proline_m+3 HMDB0000162 C5H9NO2 C16435 128566 145742 147-85-3 pyroglutamate_m+0 HMDB0000267 C5H7NO3 C01879 NA 7405 98-79-3 pyroglutamate_m+1 HMDB0000267 C5H7NO3 C01879 NA 7405 98-79-3 pyroglutamate_m+2 HMDB0000267 C5H7NO3 C01879 NA 7405 98-79-3 pyruvate HMDB0000243 C3H4O3 C00022 NA 1060 127-17-3 S-(2-succinyl)cysteine NA C7H11NO6S NA 8439019 NA 547764-73-8 S-adenosylhomocysteine HMDB0000939 C14H20N6O5S C00021 388301 439155 979-92-0 S-adenosylmethionine_m+0 HMDB0001185 C15H22N6O5S C00019 21169292 34756 485-80-3 S-adenosylmethionine_m+1 HMDB0001185 C15H22N6O5S C00019 21169292 34756 485-80-3 S-adenosylmethionine_m+2 HMDB0001185 C15H22N6O5S C00019 21169292 34756 485-80-3 sedoheptulose 7-phosphate HMDB0258206 C7H15O10P C05382 596 616 2646-35-7 serine HMDB0000187 C3H7NO3 C00065 5736 5951 56-45-1 S-lactoylglutathione HMDB0001066 C13H21N3O8S C03451 389032 440018 25138-66-3 S-Succinylglutathione NA C14H21N3O9S C03174 388962 439932 50409-82-0 succinate HMDB0000254 C4H6O4 C00042 1078 1738118 110-15-6 taurine HMDB0000251 C2H7NO3S C00245 1091 1123 107-35-7 threonine HMDB0000167 C4H9NO3 C00188 6051 6288 72-19-5 tryptophan HMDB0000929 C11H12N2O2 C00078 6066 6305 73-22-3 tyrosine HMDB0000158 C9H11NO3 C01536 5833 6057 60-18-4 UDP HMDB0000295 C9H14N2O12P2 C00015 5809 6031 58-98-0 UDP-GlcNac HMDB0000290 C17H27N3O17P2 C00043 393240 445675 528-04-1 UDP-glucose HMDB0000286 C15H24N2O17P2 C00029 NA 8629 133-89-1 UMP HMDB0000288 C9H13N2O9P C00105 5808 6030 58-97-9 UTP HMDB0000285 C9H15N2O15P3 C00075 5903 6133 63-39-8 valine HMDB0000883 C5H11NO2 C16436 6050 6287 72-18-4 xanthine HMDB0000292 C5H4N4O2 C00385 1151 1188 69-89-6 METABOLITES_END #END