#METABOLOMICS WORKBENCH my265_20220715_123533_mwtab.txt DATATRACK_ID:3348 STUDY_ID:ST002226 ANALYSIS_ID:AN003635 PROJECT_ID:PR001418 VERSION 1 CREATED_ON July 15, 2022, 12:56 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 PR:LAST_NAME Yang PR:FIRST_NAME Ming PR:ADDRESS Joseph-Stelzmann-Straße 26, Köln, Koeln, 50931, Germany PR:EMAIL ming.yang@uni-koeln.de PR:PHONE 4922147884306 #STUDY ST:STUDY_TITLE Exometabolomics of HK2, 786-O cells cultured in Plasmax media ST:STUDY_SUMMARY The objective of this study is to analyse the exometabolomics of human ST:STUDY_SUMMARY epithelial renal cell line HK2 and clear cell renal cell carcinoma (ccRCC) cell ST:STUDY_SUMMARY lines 786-O, 786-M1A, 786-M2A, OS-RC-2, OS-LM1 and RFX-631 that are cultured ST:STUDY_SUMMARY with the Plasmax media. This is part 3 of the study, and the experimental number ST:STUDY_SUMMARY is MS51. ST:INSTITUTE CECAD Research Center ST:LAST_NAME Yang ST:FIRST_NAME Ming ST:ADDRESS Joseph-Stelzmann-Straße 26, 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 - MS51-01 Cell line:No cell | Sample type:control media RAW_FILE_NAME=MS51-01 SUBJECT_SAMPLE_FACTORS - MS51-02 Cell line:No cell | Sample type:control media RAW_FILE_NAME=MS51-02 SUBJECT_SAMPLE_FACTORS - MS51-03 Cell line:No cell | Sample type:control media RAW_FILE_NAME=MS51-03 SUBJECT_SAMPLE_FACTORS - MS51-04 Cell line:No cell | Sample type:control media RAW_FILE_NAME=MS51-04 SUBJECT_SAMPLE_FACTORS - MS51-05 Cell line:No cell | Sample type:control media RAW_FILE_NAME=MS51-05 SUBJECT_SAMPLE_FACTORS - MS51-06 Cell line:HK2 | Sample type:conditioned media RAW_FILE_NAME=MS51-06 SUBJECT_SAMPLE_FACTORS - MS51-07 Cell line:HK2 | Sample type:conditioned media RAW_FILE_NAME=MS51-07 SUBJECT_SAMPLE_FACTORS - MS51-08 Cell line:HK2 | Sample type:conditioned media RAW_FILE_NAME=MS51-08 SUBJECT_SAMPLE_FACTORS - MS51-09 Cell line:HK2 | Sample type:conditioned media RAW_FILE_NAME=MS51-09 SUBJECT_SAMPLE_FACTORS - MS51-10 Cell line:HK2 | Sample type:conditioned media RAW_FILE_NAME=MS51-10 SUBJECT_SAMPLE_FACTORS - MS51-11 Cell line:786-O | Sample type:conditioned media RAW_FILE_NAME=MS51-11 SUBJECT_SAMPLE_FACTORS - MS51-12 Cell line:786-O | Sample type:conditioned media RAW_FILE_NAME=MS51-12 SUBJECT_SAMPLE_FACTORS - MS51-13 Cell line:786-O | Sample type:conditioned media RAW_FILE_NAME=MS51-13 SUBJECT_SAMPLE_FACTORS - MS51-14 Cell line:786-O | Sample type:conditioned media RAW_FILE_NAME=MS51-14 SUBJECT_SAMPLE_FACTORS - MS51-15 Cell line:786-O | Sample type:conditioned media RAW_FILE_NAME=MS51-15 SUBJECT_SAMPLE_FACTORS - MS51-16 Cell line:786-M1A | Sample type:conditioned media RAW_FILE_NAME=MS51-16 SUBJECT_SAMPLE_FACTORS - MS51-17 Cell line:786-M1A | Sample type:conditioned media RAW_FILE_NAME=MS51-17 SUBJECT_SAMPLE_FACTORS - MS51-18 Cell line:786-M1A | Sample type:conditioned media RAW_FILE_NAME=MS51-18 SUBJECT_SAMPLE_FACTORS - MS51-19 Cell line:786-M1A | Sample type:conditioned media RAW_FILE_NAME=MS51-19 SUBJECT_SAMPLE_FACTORS - MS51-20 Cell line:786-M1A | Sample type:conditioned media RAW_FILE_NAME=MS51-20 SUBJECT_SAMPLE_FACTORS - MS51-21 Cell line:786-M2A | Sample type:conditioned media RAW_FILE_NAME=MS51-21 SUBJECT_SAMPLE_FACTORS - MS51-23 Cell line:786-M2A | Sample type:conditioned media RAW_FILE_NAME=MS51-23 SUBJECT_SAMPLE_FACTORS - MS51-24 Cell line:786-M2A | Sample type:conditioned media RAW_FILE_NAME=MS51-24 SUBJECT_SAMPLE_FACTORS - MS51-25 Cell line:786-M2A | Sample type:conditioned media RAW_FILE_NAME=MS51-25 SUBJECT_SAMPLE_FACTORS - MS51-26 Cell line:OSRC2 | Sample type:conditioned media RAW_FILE_NAME=MS51-26 SUBJECT_SAMPLE_FACTORS - MS51-27 Cell line:OSRC2 | Sample type:conditioned media RAW_FILE_NAME=MS51-27 SUBJECT_SAMPLE_FACTORS - MS51-28 Cell line:OSRC2 | Sample type:conditioned media RAW_FILE_NAME=MS51-28 SUBJECT_SAMPLE_FACTORS - MS51-29 Cell line:OSRC2 | Sample type:conditioned media RAW_FILE_NAME=MS51-29 SUBJECT_SAMPLE_FACTORS - MS51-30 Cell line:OSRC2 | Sample type:conditioned media RAW_FILE_NAME=MS51-30 SUBJECT_SAMPLE_FACTORS - MS51-31 Cell line:OSLM1B | Sample type:conditioned media RAW_FILE_NAME=MS51-31 SUBJECT_SAMPLE_FACTORS - MS51-32 Cell line:OSLM1B | Sample type:conditioned media RAW_FILE_NAME=MS51-32 SUBJECT_SAMPLE_FACTORS - MS51-33 Cell line:OSLM1B | Sample type:conditioned media RAW_FILE_NAME=MS51-33 SUBJECT_SAMPLE_FACTORS - MS51-34 Cell line:OSLM1B | Sample type:conditioned media RAW_FILE_NAME=MS51-34 SUBJECT_SAMPLE_FACTORS - MS51-35 Cell line:OSLM1B | Sample type:conditioned media RAW_FILE_NAME=MS51-35 SUBJECT_SAMPLE_FACTORS - MS51-36 Cell line:RFX631 | Sample type:conditioned media RAW_FILE_NAME=MS51-36 SUBJECT_SAMPLE_FACTORS - MS51-37 Cell line:RFX631 | Sample type:conditioned media RAW_FILE_NAME=MS51-37 SUBJECT_SAMPLE_FACTORS - MS51-38 Cell line:RFX631 | Sample type:conditioned media RAW_FILE_NAME=MS51-38 SUBJECT_SAMPLE_FACTORS - MS51-39 Cell line:RFX631 | Sample type:conditioned media RAW_FILE_NAME=MS51-39 SUBJECT_SAMPLE_FACTORS - MS51-40 Cell line:RFX631 | Sample type:conditioned media RAW_FILE_NAME=MS51-40 #COLLECTION CO:COLLECTION_SUMMARY 1.5x105 cells were seeded onto a 6-well plate and cultured in the Plasmax media CO:COLLECTION_SUMMARY for 24h. The conditioned medium at 24 hours was analysed for exometabolomics, CO:COLLECTION_SUMMARY using media without cells as controls. Quantification of protein content and CO:COLLECTION_SUMMARY cell counting was carried using additional plates seeded in parallel. CO:SAMPLE_TYPE Cultured cells #TREATMENT TR:TREATMENT_SUMMARY Cells were cultured in the Plasmax media supplemented with 2.5% FBS for 24 TR:TREATMENT_SUMMARY hours. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Media samples collected at t=0 and t=24hrs were centrifuged at 4 °C for 10 min. SP:SAMPLEPREP_SUMMARY 50 µl of supernatants was further extracted with 350 µl of metabolite SP:SAMPLEPREP_SUMMARY extraction solution (50% methanol, 30% acetonitrile, 20% ultrapure water, 5 µM SP:SAMPLEPREP_SUMMARY final concentration valine-d8). The solution was then centrifuged at 4 °C for SP:SAMPLEPREP_SUMMARY 10 min at max speed and the supernatant collected onto LC-MS vials. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Chromatographic separation of metabolites was achieved using a Millipore Sequant CH:CHROMATOGRAPHY_SUMMARY ZIC-pHILIC analytical column (5 µm, 2.1 × 150 mm) equipped with a 2.1 × 20 mm CH:CHROMATOGRAPHY_SUMMARY guard column (both 5 mm particle size) with a binary solvent system. Solvent A CH:CHROMATOGRAPHY_SUMMARY 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; 17.1-23 min: hold at 80% B. CH:CHROMATOGRAPHY_SUMMARY Samples were randomized and the injection volume was 5 µl. A pooled quality CH:CHROMATOGRAPHY_SUMMARY control (QC) sample was generated from an equal mixture of all individual CH:CHROMATOGRAPHY_SUMMARY samples and analysed interspersed at regular intervals. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 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 MS51-01 MS51-02 MS51-03 MS51-04 MS51-05 MS51-06 MS51-07 MS51-08 MS51-09 MS51-10 MS51-11 MS51-12 MS51-13 MS51-14 MS51-15 MS51-16 MS51-17 MS51-18 MS51-19 MS51-20 MS51-21 MS51-23 MS51-24 MS51-25 MS51-26 MS51-27 MS51-28 MS51-29 MS51-30 MS51-31 MS51-32 MS51-33 MS51-34 MS51-35 MS51-36 MS51-37 MS51-38 MS51-39 MS51-40 Factors Cell line:No cell | Sample type:control media Cell line:No cell | Sample type:control media Cell line:No cell | Sample type:control media Cell line:No cell | Sample type:control media Cell line:No cell | Sample type:control media Cell line:HK2 | Sample type:conditioned media Cell line:HK2 | Sample type:conditioned media Cell line:HK2 | Sample type:conditioned media Cell line:HK2 | Sample type:conditioned media Cell line:HK2 | Sample type:conditioned media Cell line:786-O | Sample type:conditioned media Cell line:786-O | Sample type:conditioned media Cell line:786-O | Sample type:conditioned media Cell line:786-O | Sample type:conditioned media Cell line:786-O | Sample type:conditioned media Cell line:786-M1A | Sample type:conditioned media Cell line:786-M1A | Sample type:conditioned media Cell line:786-M1A | Sample type:conditioned media Cell line:786-M1A | Sample type:conditioned media Cell line:786-M1A | Sample type:conditioned media Cell line:786-M2A | Sample type:conditioned media Cell line:786-M2A | Sample type:conditioned media Cell line:786-M2A | Sample type:conditioned media Cell line:786-M2A | Sample type:conditioned media Cell line:OSRC2 | Sample type:conditioned media Cell line:OSRC2 | Sample type:conditioned media Cell line:OSRC2 | Sample type:conditioned media Cell line:OSRC2 | Sample type:conditioned media Cell line:OSRC2 | Sample type:conditioned media Cell line:OSLM1B | Sample type:conditioned media Cell line:OSLM1B | Sample type:conditioned media Cell line:OSLM1B | Sample type:conditioned media Cell line:OSLM1B | Sample type:conditioned media Cell line:OSLM1B | Sample type:conditioned media Cell line:RFX631 | Sample type:conditioned media Cell line:RFX631 | Sample type:conditioned media Cell line:RFX631 | Sample type:conditioned media Cell line:RFX631 | Sample type:conditioned media Cell line:RFX631 | Sample type:conditioned media 2-hydroxyglutarate 59258034.47 59888512.35 62571770.01 84786601.39 61308116.3 84950546.99 60753858.75 73718362.92 65933166.4 68183575.53 75941661.07 62100209.84 58682639.71 61019604.38 52571770.9 76125404.65 71136029.65 64936763.53 59686699.56 74752976.48 68238448.81 80382843.74 81046932.53 72724772.79 66494663.24 79382747.02 99831774.68 83021563.5 59927205.09 52213566.97 73271049.98 64991162.6 70419569.64 72721853.86 79213649.66 63960830.02 54479974.67 67156630.54 83122786.31 2-oxoglutarate 48968066.13 46817213.07 50198995.97 55225678.59 53312264.6 169244158.5 151064766.8 171281531.4 112033043 170902743.7 215553005.2 195308040.4 195377536.9 182007804.3 179344618.6 219978652.4 209473799.4 189803753.4 197240316.9 205308841.9 222159728.9 243505704.4 254731697.4 242486561.2 127707338.6 135880374.9 140199832.6 126994354.3 125080684.4 105135958 113941684.6 121799603.2 112731646 126428499.5 157539644.8 137072106.9 126161593.3 134076543.2 137435583.9 4-hydroxyphenyllactate 23076912.98 22501712.14 24819930.01 25719281.91 24619366.44 22880346.97 23738961.85 26309463.68 25178558.18 26704817.7 22772798.44 20911344.67 20725516.33 21216355.77 20302877.22 20072262.51 20517977.17 20898755.26 21843783.83 21291806.57 21014372.52 22359102.2 24265764.47 22800102.33 23733976.94 26190840.63 27721799.59 26254785.28 25495443.94 25567132.62 24680171.11 27004765.65 24960304.61 27706393.55 22495262.32 24527384.95 23496939.63 23611427.07 27049136.48 4-hydroxyphenylpyruvate 0 0 0 0 0 1785590.467 1571598.69 1823988.041 1944009.958 1866460.406 902188.6636 899008.7815 922086.7865 926441.4943 861511.8711 771926.3252 912499.3455 832858.5894 781458.4282 759551.403 1008169.331 1062451.339 795544.0422 934991.4898 949789.6881 976873.6494 947401.3917 1076874.934 911544.9937 869527.1131 1020515.151 1084472.357 1002471.922 953260.0334 812391.5929 772684.7434 816212.7744 780568.1711 674830.5783 4-hydroxyproline 1552568381 1541336653 1650855227 1642719104 1637137516 1216383577 1346180997 1365892376 1381529085 1463985782 1160228639 1182798017 1130253598 1173990129 1077501458 1125742749 1154354641 1158563573 1025984987 1197877380 1115566560 1261053790 1146622671 1170116118 1211861110 1277496401 1406076879 1321850478 1339889355 1416759489 1491002792 1519545541 1423412467 1506409310 1201235412 1266756766 1295148435 1291817456 1305657282 aconitate 12364498.41 14633131.65 13984217.22 29211848.65 34350199.03 183079315.7 51139344.21 46993297.75 46378883.01 48560946.51 32451144.9 25395391.31 25370518.62 27874977.98 23660147.37 24820868.54 23883934.91 22267994.02 21245156.08 23887148.23 30436801.16 34661900.04 35498271.48 27634463.17 22518276.24 20603008.24 26011877.53 22690518.19 21192234.12 27020186.14 26430369.89 29289090.8 25452936.35 25830061.63 28306172.76 24796689.05 22506241.34 23044907 27093228.81 alanine 1136530033 1088917153 1184931394 1242663803 1130883173 1521980587 1601276190 1750535648 1667580217 1776040614 1330288479 1308122444 1298175649 1238057549 1180842249 1237619049 1324957049 1268467436 1257531834 1358540319 1302803176 1368433744 1406912192 1317015602 1160476542 1204630540 1286681910 1244424788 1230853787 1136562889 1217521231 1259549622 1195297089 1283063004 1192687194 1257280202 1257814744 1318920507 1371024864 arginine 3944670488 5340677097 5983983374 4744109260 4292455176 1498239499 3879343173 4372206817 2850886301 2962954824 3506551939 3727423143 3528586840 2499911375 3105172243 3780340084 3617736800 2484304995 3449591492 4014834006 2525877805 3815022332 4183411743 3968216620 4088669280 4520258189 4887626876 4636720271 4340555081 3008098815 4430532327 4867380775 4718688515 4750549012 3777294713 4012600766 2801782577 3755929222 3312438731 asparagine 192111544.4 187585153.6 204256682.9 212588566.2 199972392 167296774.7 172372005.1 179569916.7 151628812.1 178335775.8 155020311 153558006.1 154719396.9 148694666.1 145040920.8 161542965.3 164769986.8 161693252.8 156494489.4 168282438.5 176298432.1 201947702.4 209265313.5 195393961.8 182501118.1 189833535.4 199920578.2 204018560.8 192340021.3 189699625.8 200182783.7 206130542.1 194490759.7 212493791.9 143565827 161808550.5 151987964.8 158812768.3 171680608.5 aspartate 143598431.7 152566879.2 163615186.5 195890135 165417780.9 293012346 240045864.2 262373457 232289786.1 246694680.4 177708059.6 181462817.2 167844328.3 174295683.4 155644314.5 155702600.7 151756205.7 140841620.8 144560985.8 160839038.4 116837731.2 143467142.1 153338998.8 145935806.9 158200011.4 175035917.4 190698780.9 190622478 164591729.9 185075660.2 215585041.1 226887494.6 215612088.7 226574472 101993264.7 96064860.28 76685882.57 85407424.42 102205585.6 betaine 38033394163 37855491112 39718265952 41197778937 38885303836 39412051227 40364595952 42188539087 38997794233 43150016097 38838125160 37706922367 38566699053 36951237705 36673534103 38586423381 39299440548 37489201868 37704291764 39210576997 36721707751 39966285152 41111664477 38954574372 38826241515 40187530284 41271340956 41283050206 40034341797 39882609339 40349292210 41215907994 39876969924 41983255564 38558635091 40213381498 40514264467 40218950600 42310787132 carnitine 10728959214 10203163695 11202759575 11540885654 11149648183 11018240799 11449165943 12775041528 12177406927 12748889808 11773504413 10842695356 10995767594 10486271985 10311579650 10924265616 11227152554 10380031538 10356869330 11286509541 9945161849 11439698362 12121106943 11181348126 11541906983 12033031322 12661041846 12490580243 12301249406 13545649396 14219947670 15347851463 13924160847 15540213582 10353561860 11643834500 11125100948 11074963166 12528088383 carnitine C2 55248207045 52738878296 55658379039 58868820183 55178166414 54032080308 56032173644 59327970232 59375351252 60276777690 52732836151 50323549596 50020458838 49629598692 48163345184 50950619956 52646176375 49801241726 49737954199 52849430291 49299016751 52959717010 55883003442 52586688505 53238790307 55434484390 57153182981 57264571365 55595142210 53396424709 53016467850 55610604726 53200322302 56137297532 52885164548 56788757494 56539677399 55327590211 61480066768 carnitine C3 133655599.8 124531448.8 137361309.7 139530388.5 141033450.4 150608220.3 160421008.6 167459274 177052291 172720800 149794263.2 134207385.1 137673381.8 134345487.5 130172053.5 131491266.5 139004237.1 133113447 131377819.6 142217746.7 128695935.4 146059955.9 153984397.8 144218402.7 135260024.7 148520655.7 155141207.9 157776897.6 148516759.4 170500172.5 167909188.4 185906798.1 170890274.2 188830115.6 141540480.2 152871803.2 151520743 150456196.5 169507845.9 carnitine C4 70901186.29 70840583.99 73394442.92 79095436.33 76221559.86 131569271.6 136986545.2 152682066.2 156241362.1 155388389.3 112544150.4 102703197.8 109504914.4 105315752.1 102734773.4 110895977.6 118507848.4 105820211.3 108082743.4 105435803.3 92768743.65 105334488.1 111659455.5 104363364.4 94898806.9 108148810.1 110834892.4 112717413.4 104954245 146152462.8 151719938 163925877.3 147121443.7 169302303.5 90504030.01 98015472.31 96468608.6 95914311.55 109566883.8 carnitine C5 26770734.16 26254533.6 27242378.18 29691294.16 28996102.67 25244945.94 27703409.21 30404404.12 31563538.78 30199665.52 21939658.1 23050144.5 24621373.31 25135999.96 23058728.59 24401264.12 27086445.64 24486766.12 23414353.11 21441036.22 25289836.83 27916460.71 29787521.55 27070874.13 21564715.98 27363176.2 30471654.15 30117557.28 27709453.33 26869611.31 24994627.78 29503511.29 27169055.28 27856534.3 26263875.61 29199549.34 27589258.31 27682611.26 32864561.34 citrulline 2305209376 2255874339 2370299918 2505875960 2288559576 2334499135 2435965247 2784601775 2654327417 2642021698 2389828746 2255688645 2241377485 2165494044 2027442082 2107063030 2251679838 1976525172 1969206992 2183746254 1870272646 2150898615 2217696706 2079667371 2367874082 2494522832 2679136463 2614422607 2412049546 2399094572 2539147956 2589604856 2476018755 2547474436 2309170992 2423555416 2283757130 2328088540 2564241380 creatine 24973958547 24515930103 26321202617 27260611727 25459680509 24847788373 25960158537 28240146918 26635642516 27741946103 26477949712 26294975878 25895112020 24988629169 23608328145 25045218347 26064301017 25399376557 25095919321 26968481823 24873827474 26839426533 27385107022 25632153417 24966879270 26092339767 28205105757 27221610854 26847188031 25236293619 26625202663 27250408570 26462694600 27950369230 25088607907 26246827360 26862281600 27923435827 28932702727 creatinine 19167838361 18845866884 19922496362 20535572643 19379264970 18780555872 19406466883 20514476565 19671152946 20799080722 19269293056 18070923936 18551795541 18134448426 16973586595 17824211910 18537614654 18213863319 17669949563 18984662914 17809447262 19015601132 19583049859 18023478366 18515625277 19126091433 20146923584 19826956291 19582949134 19613097124 19333151788 20181152765 19255746107 20870231450 18072304577 19547431346 19423217508 19679298757 20969672379 cystine 256322867.8 248848188.9 284166746.4 349536457.6 307125906.4 355704687.9 265707616.2 283534200.5 360745784.1 275992415.7 251386490 237685074.1 226510286.2 228096740.9 215976478.2 249099024.1 239893518.6 221321919.6 229461240 250604055.1 220272229.9 252083133.9 270221979.7 260676240.5 229018301 243614311.2 267971575.4 256185038.1 230096113.2 260474266.8 292613052.5 308127563.2 290186664.8 307193894.3 182540806.3 189321800.2 168758502.4 169135107.2 206128760.1 deoxycarnitine 45978493.57 43464861.79 48616509.86 49245040.28 48860981.61 45808205.66 48594963.5 53703951.02 54759909.57 54263289.01 48079313.9 43739146.85 44197934.81 41482401.24 40235584.72 43929606.57 44538175.82 42850017.14 41944973.51 44187686.85 42306083.78 47443979.91 47724857.24 44514871.81 45037734.2 49041642.1 50247072.14 48466905.08 49307216.38 45283598.96 49739067.11 52256776.19 48316480.42 51523354.67 43587166.76 48418988.44 48409831.7 49768832.63 53331567.64 dihydroorotate 0 0 0 70239.92458 0 1139253.359 912064.6814 986659.6487 953187.0463 1319266.231 1190391.15 1192619.379 1306953.133 1077073.599 1199223.113 1309853.759 1162463.057 1339403.921 1108413.664 1373550.588 834058.8964 935369.9698 871024.9828 962766.3178 729256.1913 751209.6872 624097.3109 560981.0847 516433.2133 377263.878 524132.2038 576631.6317 526166.6646 652527.4591 1867187.892 2132997.336 1875783.014 1983651.165 2172769.762 fumarate 17796110.4 20718101.18 23680767.18 43188054.11 35860433.89 131512804.2 52290882.94 60336727.71 24559583.18 47323262.03 38760035.48 37287183.09 34302403.72 34262502.97 30443143.61 43600653.16 41562913.05 37441459.43 36975098.93 46072000.28 32361821.99 41215227.65 42841086.42 38306806.8 22410155.66 26451053.95 35080051.58 31014085.79 23996532.66 19254753.06 26371678.7 28146196.84 28436893.86 27150801.04 33811932.36 29050206.5 23693096.97 27930607.43 31079566.69 gluconate 255610803.6 225400139.6 311796674.4 342661153 296909443.2 641093572.3 301076804.9 327816553.6 290758407 327454491.2 464901305.5 229140704.1 203237175.4 198257954.5 178684851.5 243260995.7 211903364.3 212373777 181369068.2 390277975.5 181976576.7 228987003 223929713.7 203699751.3 347784773.9 240073415.8 276733326.1 270088238.4 238292126.3 228954392.3 310734533.5 261937881.8 250132075.6 263630816.7 266179698.4 261181383.7 261734682.9 280017175.3 299458423.1 glucose 1112472626 1135364663 1140800422 1198102648 1113280462 668896272.6 715252191 791681947.8 796912405.7 767360622.4 639387353 613247406.4 585832863.9 603194400.9 575238481.2 542845212.6 570749294.9 536380186.3 532007226.5 570010315.6 554867909.8 624557296.3 617602679.8 591444606.1 654986358.6 697769018.9 736225732 740752808 716564696.9 812453354 820026770.3 828743503.1 810500190.7 825460705 549773137.1 613487517.7 608292380 586097470.6 649380546.6 glutamate 1478132586 1470089182 1594872759 1668311047 1558742270 2306000638 2282253912 2444381505 2212296297 2324835155 2214431444 2133938060 2139546081 2088547978 2048173808 2065630821 2122212796 2002448347 2041571771 2152582870 1989345980 2328696871 2407558814 2270108145 1952689510 2098495996 2188728011 2187315215 2088319556 1989313169 2154009231 2222937633 2099137896 2257312295 1710033832 1916119542 1780104499 1874747046 2044034238 glutamine 4290913673 4166284607 4489884285 4646887376 4412860812 1228630673 1420518040 1445989429 1319743300 1398934440 2205809072 2207685458 2149690250 2104362978 2079516399 2078127142 2174725174 2035627539 2044601678 2145128519 1846146821 2225669815 2259602400 2164433498 3048146703 3264833170 3390843129 3422143259 3303123009 3329497638 3496333200 3575650013 3431817268 3651389159 2835666323 3203910773 2952742735 3077868135 3314744244 glycerylphosphorylcholine 310816585.5 299457400.3 323468708.6 341024419.8 297450855.5 354950363.5 348014352.1 413332115.4 381745660.9 395363945 374587670.2 351474112.6 342492878.2 341280666.2 304494543.5 318967568.7 343515758.4 326429147.3 304863104.9 341258954 392423796.6 412355334 423687003.1 386916851.3 336851835.8 355417653.4 401199662.6 377775444.5 359462008.7 319698955.2 343925849.9 355703570.5 326360024.3 344168020.1 330995045.2 349706680.6 352815867.2 368795101.4 393169997.5 glycine 17165395.52 16480728.92 19447125.6 20048407.62 18866422.8 18766182.84 18968504.19 20602672.77 19083750.15 20434728.46 17732830.67 17362598.71 16616608.49 16953118.31 16207764 16340977.29 17164619.65 17680842.27 16258969.69 17673571.39 16046275.93 16815505.42 17348286.11 15053900.23 16031454.86 17554560.84 18457971.5 17191243.87 18278263.88 16995820.03 18819962.04 19077945.97 18099885.85 18769423.5 16334330.26 17884888.88 16687852.81 16124441.22 18641437.16 histidine 15910015185 15530693401 17050621370 17713915659 16415969270 14570268473 15106131962 15826527240 14935916482 15819213599 14012092505 13868930005 13508033939 13178386091 12669477722 13340062361 13664980117 13089646876 12951546021 13969809102 12379204813 14026731402 14620037893 13760916843 14096733201 14874765379 15820956884 15550653737 15211240544 14437770618 15413696861 15930835895 15351687530 16088845058 13704229969 14503068596 13901076678 14459577002 15401270588 hypotaurine 181580.8012 157258.9107 247020.7309 282780.9697 259863.9318 183255.7163 204033.5878 213940.7575 139521.6197 273114.1886 170302.1639 147722.2731 211514.2197 130116.5294 228488.7163 132301.937 107936.2932 180553.8258 193016.8183 145920.0096 99716.33168 169225.9247 243708.7649 0 170204.0443 145996.4731 226791.1034 199442.1114 224977.1421 200462.0223 201209.293 272190.0468 237684.1978 180238.1082 89924.83739 127245.6844 133184.5334 191554.1072 126658.3002 hypoxanthine 741406691.4 744918929.4 755399001.6 776921616.4 723190722.6 3069743.152 2754309.968 2880626.767 3722027.962 3764521.483 3258249.562 3658103.248 3234948.171 3075319.617 2791067.024 1569738.99 1206282.567 1392823.699 1598800.762 1192468.365 2291899.095 2822131.804 3332097.852 2907348.42 2395396.184 2175970.637 2637919.437 2273120.934 2364026.523 3867689.893 3808243.596 3763894.811 3588909.157 3999981.074 3273590.082 4153962.737 3929920.747 3436488.988 4025467.324 inositol 202530975.3 199144574.5 214168344.8 194639581.2 193537528.8 128830737.4 181708496.8 182278489.6 81592160.25 189094355.8 163639053.7 168046368.3 169410344.9 160544721.6 168255717.6 154272245.4 171391225 165635647.9 174243057.7 167553007.2 155708087.1 164877324.4 173676437.4 167261449.4 189298522.7 179995294.9 168315911.7 185354963.4 194835933.7 177421095.2 176015429.3 178484213 166027526.6 182832670 145280855.1 200992998.7 202376892.2 212369332.8 206628927.8 ketoleucine+ketoisoleucine 5580540.451 5901533.459 3627544.315 7070256.02 22349689.49 122339722.1 129407209.2 142450050.3 180715377.5 139559513.6 150932216.2 132378677.7 139004915.4 134576792.9 134993105.1 131612115.7 129756419.8 124366435.3 124342265.2 136168028.7 175790187.2 188622207.7 200215676 185621722.6 86566524.56 87469388.67 89719196.35 89715377.1 86425684.08 67759327.78 73181950.08 80153117.78 71463107.37 76502874.37 127556955.1 133422337.9 133743900 128930096 139369287.7 lactate 2443304873 2395122744 2510921596 2672971128 2659033513 11979038635 12308920746 13651466081 16343109765 13904583451 12227091612 11035459612 11245841576 11302957075 10745793653 12744358020 13533920380 12689715546 12434211788 13211934190 12374668241 12823439956 13268051583 12396758325 12269920803 12442080257 12456849057 12587497903 11724867278 9005579329 9777891298 10414366765 9420831978 10349643384 14186243808 15309398195 15750691954 15584573874 16622257303 leucine+isoleucine 8230182423 8130664875 8668739836 9035469746 8607847474 5992996788 6216336828 6759779708 7273417161 6691230212 5558374223 5333547413 5222610545 5075854614 5023098036 5170582030 5402566433 4934141194 4972918735 5359862676 4871463567 5418713263 5578104227 5345672785 6290604767 6702270107 7002005672 6947483501 6592263339 6843896634 7042893061 7278479144 7049653282 7398376035 5772607587 6407405025 6180639865 6183511937 6786794490 Lysine 1580568176 1795359420 2008521265 1601743743 1373298239 906663913.9 1502455179 1789629423 1393651103 1527164498 1506733849 1464986547 1346268484 1218590111 1281443544 1416907812 1459914828 1160719337 1365902826 1574928649 1136559466 1502988534 1573478783 1527238408 1575317799 1748374046 1937664707 1867376775 1671797617 1427352774 1715735999 1871952361 1770792493 1888211037 1540750377 1635781256 1396289646 1551817580 1642936710 malate 242817279.1 296821524.8 320363113.9 606259250 495359272.5 1827918710 706022745.2 801434320 361913657.9 625085226.8 520291962.2 497030459.1 460051774.2 453126010.9 394429788.1 581744434.2 562919862.8 497807870.8 486620800.2 614242968.2 426584001.5 557764439.6 568225805.1 513274569.4 311073567.9 365712626.7 481617698.7 421960478.6 324087351 262362373.5 360247053.1 386694378.9 390258343.4 369083170.4 473343576.1 389093668.8 317072012.1 369246566.1 423620264.2 methionine 1779789324 1778867588 1913498235 1987017240 1876558435 978799600.8 1040161829 1148112708 1159091139 1121210520 833939988.1 797453445.9 784753219.3 757982785.8 753983842.1 740784853.4 785526411.6 698452910.1 701523939.4 769533814.9 756227167.5 864465653.5 908167949.7 864152279.8 825118295.5 907221061 993662197 1003015965 965944149.8 1061951751 1052655716 1098453835 1070561631 1100978742 756848909.8 883966527.8 804499240.2 818306535.6 934958054.4 N-acetylaspartate 7042795.148 6922902.047 7195780.208 8697477.087 7567083.147 307355322 245092193.1 292623253.2 304683409.6 277801958.2 19893757.83 17480495.99 17147134.27 17201243.29 14827459.34 11517659.03 10653072.61 9138061.797 9181825.83 10859315.84 8821943.04 11763520.43 11627243.46 11192591.46 9198193.575 11102816.87 12510936.5 11612881.93 9841284.269 9074232.959 11509979.68 12353842.46 11529294.31 11826724.54 48855818.45 40779850.46 33166118.21 35579630.48 40249320.14 N-acetylaspartylglutamate 0 0 0 180838.2457 74619.30671 2383839.001 1166087.714 1339854.433 1534532.961 920238.3123 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 453622.0785 172336.522 165441.9419 183243.5967 250664.0305 N-acetylglutamate 2769452.754 2411632.187 2655859.244 2687007.911 2531944.439 11742840.71 11540044.68 13147486.81 11676316.19 12677831.02 7123106.138 5965770.237 5603213.796 4537987.158 5140676.1 5071210.203 5702205.167 4485840.712 4761902.983 5420390.653 4484634.06 6775176.401 6452780.95 5576865.392 3533648.127 4774616.678 5416759.738 5825006.664 5190402.732 4192835.112 5789029.034 5814804.383 5586295.214 6026110.685 6490145.96 7639706.276 7023428.853 7812433.23 8663527.841 N-acetylneuraminate 49635128.43 54200907.62 49082764.25 53038401.28 48808527.63 36413269.54 34211563.32 40419592.7 41583422.66 38346135.27 38188252.52 34551648.62 32747261.77 35210770.8 31920482.32 34832776.87 33221232.7 32791102.55 31372880.77 33056330.01 31648172.76 36893103.73 36513591.9 34485595.78 37036815.26 38782555.45 44544657.29 43317881.72 41629110.62 41976370.25 43969930.81 44098194.85 43548834.87 46231851.19 38316918.97 39135403.58 39565446.75 39221733.33 43772024.85 ornithine 64911293.7 122876277.2 137169541.9 37947901.42 30800145.86 60916965.4 139403856.5 254415933.6 207230675.2 158433641.5 88696982.11 96074420.22 88221498.33 60710418.78 75204483.81 100914880.2 93922906.25 59634658.4 88936843.1 110654921.1 45920964.24 92969963.23 94734942.07 80786736.24 107637578.1 132170467.6 179410422.2 160154263.6 123044409.6 49374789.75 109091986 118718533.6 121971649 106586879.6 104298053.8 106237314.2 63190685.86 110603296.1 96638205.6 orotate 690709.4798 884493.5264 563478.8351 636513.0329 549118.2153 10090578.72 9400699.786 9846672.994 10928836.76 10363828.21 16754494.39 16995348.33 16110273.18 15750356.45 16342462.76 21369789.08 21565327.81 19505325.72 20328288.7 21237377.48 13976211.31 14811879.72 15398239.66 14565773.7 5822133.334 6212768.534 5785267.699 5722425.995 5302897.09 8876163.658 9916624.139 9411322.444 9679152.045 9886982.745 7326492.443 7494433.447 6787381.62 7393706.798 7458714.719 pantothenate 697350073.1 683317094.1 743785043.4 786392516.9 727213767.2 690155739.3 718366282.6 777815444.1 684997705.6 776641574.2 689599993.1 633679990.5 642864489.2 619128478.2 602450618.1 647561250.5 677358927.3 631687192 619252542.8 696152597.1 589423826.1 691480352.4 715234128.9 670547245.5 705242473.9 706073203.9 752008296.8 754545779.1 720784538.8 692371901.5 720526891.2 757922037.6 709534858 763365410.1 648899696.4 713693975.4 693014221.9 706429900.2 788403261.8 phenylalanine 4348751366 4326929772 4548593596 4591614157 4520256385 3386236212 3611907384 3904743523 4377969593 3806176654 3179090711 3092149272 3068522133 2907686640 2888409461 3051841020 3017205641 2860176112 2873683764 3059346816 2965292655 3274465864 3465003116 3394821480 3529758604 3577290015 3923649074 3872557183 3762307132 3711781337 3880092781 3960843631 3839430414 4113314739 3373598970 3548361528 3597147034 3437086551 4061207936 phosphorylcholine 360942.2901 294794.1752 391787.7585 528296.0381 562293.9359 45807497.86 33062789.18 38049552.97 35578956.68 37391148.01 17352404.87 14422984.94 13924738.1 14304669.75 12060756.91 8938528.586 9154451.099 7843080.07 8356353.083 10731666.78 10627172.07 13465464.84 14035600.28 12400361.85 21594735.1 24564446.32 26177584.41 26079525.25 21824511.81 31488505.75 34017732.71 34716147.18 32073748.46 30334637.73 36663756.86 37334395.02 37149865.51 38576180.63 43200972.13 proline 28075039315 28085279027 29755925792 31158657805 29439052067 29375396637 30093973389 32173992908 30662834896 31625145520 28382359014 28120757118 28158107678 27021210080 26486319840 27926295415 28934890169 27281381400 26993049838 29049993595 26746630012 28753859687 30233247668 28212169118 28106243311 29163116997 30545596816 30803607575 29545503771 27953085949 29994709176 30719532321 29359886365 31030775282 27667862646 29222855901 28528055053 29250735528 31537796901 pyroglutamate 4968674473 4907042598 5429506357 5675098897 5409202601 4124678755 4455154724 4767968641 4874570880 4688531722 4417117489 4211124296 4237552762 4042157593 3972046109 4171450642 4240673887 3922866226 4026966124 4191917617 3789224275 4374337723 4555338425 4274735053 4606845393 4819062129 5060933153 4970261280 4938870909 4797137450 4975994274 5302069484 4996513700 5365916342 4478618868 4949728072 4582768759 4773221057 5228013850 pyruvate 162123067.6 156855100.3 171007840.6 176869723 170610796.8 435608979.1 452485929.6 482492916.5 613040557.5 484391367.5 614831346.6 532129639.8 556655941.3 563406022.6 535031120.8 554821897.9 548266873.8 506428184.2 533643610.6 555545380.3 499678228 530486161.9 572663340.7 560811030.8 348974332.1 350804702.3 356950638.2 351595865.2 330521885.2 477287541.2 540015496.9 568975573.4 513516064.3 593225415.3 176963526.5 195883733.7 188463791.4 189292012.6 204849130.8 S-(2-succinyl)cysteine 0 0 0 1095680.186 1071620.268 4187857.243 158864.2308 0 601721.2931 0 177952.0717 157810.3282 208392.42 0 0 264998.79 231470.7144 181197.1604 181052.8 169195.2696 138232.1338 0 186005.8343 303451.0448 313503.659 332759.6396 228623.0755 288211.1876 312692.68 191115.7329 349358.9006 292713.3003 253324.4758 358215.1619 432085.185 356960.9566 114857.7167 213991.1769 282389.1016 serine 125910831.7 120268194.4 134592578.5 140904763.4 132571514.4 89105912.21 87610317.1 98414517.89 96282259.72 98131037.79 60827835.33 60323863.77 56873918.84 56972170.02 54824038.58 59257667.87 62759620.11 57886196.09 55576551.15 62687305.34 63421717.38 75017137.26 76556469.97 70191141.19 86408853.35 92936598.6 106034117.8 96473380.03 92781558.17 93921565.4 98842239.16 98933977.63 97476633.49 105585878.6 78187642.68 87385923.67 77731990.13 75091988.68 91600747 succinate 255961116.1 252047474.1 270724497.7 283727138.6 250136519.4 256645887.4 267260059.4 296230097.2 269236744.7 297438161.4 246984702.6 228858901.2 228551852.6 227392437 211783066.6 221430415.1 247576529 230213549.6 218103224.5 243102583.1 215335938.8 245036916.5 256254989.9 228780809.9 298461633.5 313563865.4 317002948 321781495.9 307613555.7 279247466.6 297933185.1 312638884.3 284135827 320015634.5 225045660 259429337.6 249303291.1 267297767.9 294437640.7 succinyladenosine 918952.788 980684.0047 1408582.926 1353742.022 976704.0694 1706957.317 1181679.555 1491200.702 1948004.769 1687854.615 1241196.619 1062152.507 1106473.119 1086769.688 1316461.037 1134250.485 1332887.552 1143763.432 1104057.35 1283493.341 1021605.294 1144467.01 1264215.838 1258137.811 1237951.679 1872925.72 1643591.302 1243677.281 1082056.049 1011489.307 1516344.143 1700150.864 1313844.624 1425304.362 1341589.942 1445970.968 1354210.218 1259158.821 1795463.685 taurine 6108324769 6311598940 6343434959 6491251151 6131800475 4798209991 5382958316 5394643876 5120059281 5289654862 5014451683 4863144434 4541221150 4668155892 4585902349 4526162004 4691188528 4421890349 4458550182 4842491026 4273926841 5122168137 5103864529 4737931365 4981090572 5047822584 5479764032 5540811508 5444444148 5152911807 5628871285 5650747103 5640465349 5684977062 4512004399 5033945175 4733776043 4904472222 5018996902 threonine 2923552325 2834060880 3076625551 3314864651 2970036046 2199199184 2290193381 2479941444 2542279337 2458845880 2085203049 2032578427 1998874981 1937186458 1809407451 1876448130 2029346261 1795969756 1819205257 2008123253 1791788216 2090988385 2236223340 2032596866 2196533806 2446154163 2537811276 2478076729 2428205274 2382726002 2515328173 2581775711 2478198063 2717708870 2093949033 2219295642 2070517674 2106028639 2447552986 tryptophan 4885231251 4741368309 5286688797 5588317377 5207531243 4654187792 4867176521 5380281756 5488855786 5301456623 4468333767 4171355250 4141940616 4002111260 3974896715 4266715701 4372091334 3997148245 4022461318 4356609157 3929817363 4428196906 4751285783 4472231165 4673711114 4959890239 5161757046 5111636616 4949625642 4741504594 4929322918 5259924882 4991469020 5377965640 4518947234 4971561143 4742558654 4784856309 5395997187 tyrosine 4427836128 4250462957 4605554864 4755239987 4498491846 3586520873 3716490960 4392890591 4244907903 4310392797 3545766198 3306357432 3254945379 3289395144 3060495727 3247903611 3423311958 3195128051 3109524746 3417793611 3143481047 3605480887 3681263995 3417183858 3688737694 3886948433 4192694569 4136262477 3957227645 4013198975 4066215881 4378484290 4009270689 4376199067 3546105780 3904930971 3811566422 3850328407 4364634207 uric acid 7002358535 6786220885 7436538388 7828474796 7351518696 6971512208 7203164364 7982958401 7556412367 7607817886 6974613301 6757963155 6658533439 6361994365 6448189781 6649782125 7162509829 6236767300 6583281917 6896489371 5909729188 7240057488 7340372097 6827997655 7221034788 7427264748 7639780386 7626084331 7359836674 6774983785 7476654573 7676879372 7150496132 8060416354 6856988584 7594669261 6548735435 7059176098 7919530327 valine 4431083199 4228049995 4833375881 4980125635 4716485196 3858392325 4092012320 4343595827 4417582171 4310641312 3659458392 3572452611 3579060173 3383454364 3317329636 3436696353 3661773048 3312615512 3347391594 3599163644 3275919999 3777262400 3928074076 3687439372 3936660165 4245012878 4483773111 4415327240 4313675898 4137196991 4307919675 4637353228 4392447947 4632494515 3796228124 4170955138 3879421799 4046838822 4390691487 xanthine 400899078.6 359410525.9 396474359.6 408044974.5 379730778.9 364060806 385829890 406902217.2 304926222 416357172.8 374118125.8 364624657.3 368368682.9 379398647.6 348205640.4 350072192.6 380239247.8 374367101.3 354380114.2 380561127.3 340523470 394537356.8 399481437 371047318 390701082.7 384960894.5 401562086.9 408929777.9 404474152 423582101.9 415361755.7 435101967.6 418782924.5 450213783.3 326227302.4 383332689.3 370976743.7 376698533.5 425527535.8 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name HMDB_ID Molecular Formula KEGG_ID Chemspider_ID Pubchem _ID CAS 2-hydroxyglutarate HMDB0059655 C5H8O5 C02630 42 43 2889-31-8 2-oxoglutarate HMDB0000208 C5H6O5 C00026 50 51 328-50-7 4-hydroxyphenyllactate HMDB0000755 C9H10O4 C03672 9010 9378 306-23-0 4-hydroxyphenylpyruvate HMDB0000707 C9H8O4 C01179 954 979 156-39-8 4-hydroxyproline HMDB0000725 C5H9NO3 C01015 5605 5810 618-27-9 aconitate HMDB0000072 C6H6O6 C00417 558863 643757 585-84-2 alanine HMDB0000161 C3H7NO2 C00041 5735 5950 56-41-7 arginine HMDB0000517 C6H14N4O2 C00062 6082 6322 1119-34-2 asparagine HMDB0000168 C4H8N2O3 C00152 6031 6267 70-47-3 aspartate HMDB0000191 C4H7NO4 C00049 5745 5960 56-84-8 betaine HMDB0000043 C5H11NO2 C00719 243 248 107-43-7 carnitine HMDB0000062 C7H16NO3 C00318 2006614 10917 541-15-1 carnitine C2 HMDB0000201 C9H17NO4 C02571 5406074 NA 3040-38-8 carnitine C3 HMDB0000824 C10H19NO4 C03017 164090 188824 20064-19-1 carnitine C4 HMDB0002013 C11H21NO4 C02862 184820 213144 25576-40-3 carnitine C5 HMDB0013128 C12H23NO4 17353685 17353685 16226475 40225-14-7 citrulline HMDB0000904 C6H13N3O3 C00327 9367 9750 372-75-8 creatine HMDB0000064 C4H9N3O2 C00300 566 586 57-00-1 creatinine HMDB0000562 C4H7N3O C00791 568 588 60-27-5 cystine HMDB0000192 C6H12N2O4S2 C00491 60997 67678 56-89-3 deoxycarnitine HMDB0001161 C7H15NO2 C01181 705 725 407-64-7 dihydroorotate HMDB0003349 C5H6N2O4 C00337 388355 439216 5988-19-2 fumarate HMDB0000134 C4H4O4 C00122 10197150 444972 110-17-8 gluconate HMDB0000625 C6H12O7 C00257 10240 10690 526-95-4 glucose HMDB0003345 C6H12O6 C00267 71358 79025 492-62-6 glutamate HMDB0000148 C5H9NO4 C00025 NA 33032 56-86-0 glutamine HMDB0000641 C5H10N2O3 C00064 5746 5961 56-85-9 glycerylphosphorylcholine HMDB0000086 C8H20NO6P C00670 571409 657272 28319-77-9 glycine HMDB0000123 C2H5NO2 C00037 730 750 56-40-6 histidine HMDB0000177 C6H9N3O2 C00135 6038 6274 71-00-1 hypotaurine HMDB0000965 C2H7NO2S C00519 96959 107812 300-84-5 hypoxanthine HMDB0000157 C5H4N4O C00262 768 790 68-94-0 inositol HMDB0240209 C6H12O6 C19891 10254647 892 643-12-9 ketoleucine+ketoisoleucine HMDB0000695 C6H10O3 C00233 69087 70 816-66-0 lactate HMDB0000190 C3H6O3 C01432 96860 107689 79-33-4 leucine+isoleucine HMDB0000687 C6H13NO2 C00123 5880 6106 328-39-2 Lysine HMDB0000182 C6H14N2O2 C00047 5747 5962 56-87-1 malate HMDB0031518 C4H6O5 C00497 83793 92824 636-61-3 methionine HMDB0000696 C5H11NO2S C00073 5907 6137 63-68-3 N-acetylaspartate 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-acetylneuraminate HMDB0000230 C11H19NO9 C00270 392810 445063 131-48-6 ornithine HMDB0000214 C5H12N2O2 C00077 6026 6262 3184-13-2 orotate HMDB0000226 C5H4N2O4 C00295 942 967 65-86-1 pantothenate HMDB0000210 C9H17NO5 C00864 6361 6613 137-08-6 phenylalanine HMDB0000159 C9H11NO2 C02057 5910 6140 63-91-2 phosphorylcholine HMDB0001565 C5H14NO4P C00588 989 1014 3616-04-4 proline HMDB0000162 C5H9NO2 C16435 128566 145742 147-85-3 pyroglutamate 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 serine HMDB0000187 C3H7NO3 C00065 5736 5951 56-45-1 succinate HMDB0000254 C4H6O4 C00042 1078 1738118 110-15-6 succinyladenosine HMDB0000912 C14H17N5O8 NA 17216022 20849086 4542-23-8 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 uric acid HMDB0000289 C5H4N4O3 C00366 1142 1175 69-93-2 valine HMDB0000883 C5H11NO2 C16436 6050 6287 72-18-4 xanthine HMDB0000292 C5H4N4O2 C00385 1151 1188 69-89-6 METABOLITES_END #END