#METABOLOMICS WORKBENCH japizsaab_20230324_034018 DATATRACK_ID:3817 STUDY_ID:ST002531 ANALYSIS_ID:AN004165 PROJECT_ID:PR001627 VERSION 1 CREATED_ON March 28, 2023, 10:16 am #PROJECT PR:PROJECT_TITLE Pancreatic tumors activate arginine biosynthesis to adapt to myeloid-driven PR:PROJECT_TITLE amino acid stress PR:PROJECT_SUMMARY Nutrient stress in the tumor microenvironment requires cancer cells to adopt PR:PROJECT_SUMMARY adaptive metabolic programs to maintain survival and proliferation. Therefore, PR:PROJECT_SUMMARY knowledge of microenvironmental nutrient levels and how cancer cells cope with PR:PROJECT_SUMMARY such nutrition is critical to understand the metabolism underpinning cancer cell PR:PROJECT_SUMMARY biology. Previously, we performed quantitative metabolomics of the interstitial PR:PROJECT_SUMMARY fluid (the local perfusate) of murine pancreatic ductal adenocarcinoma (PDAC) PR:PROJECT_SUMMARY tumors to comprehensively characterize nutrient availability in the PR:PROJECT_SUMMARY microenvironment of these tumors (Sullivan et al., 2019a). Here, we develop PR:PROJECT_SUMMARY Tumor Interstitial Fluid Medium (TIFM), a cell culture medium that contains PR:PROJECT_SUMMARY nutrient levels representative of the PDAC microenvironment, enabling study of PR:PROJECT_SUMMARY PDAC metabolism under physiological nutrition. We show that PDAC cells cultured PR:PROJECT_SUMMARY in TIFM, compared to standard laboratory models, adopt a cellular state more PR:PROJECT_SUMMARY similar to PDAC cells in tumors. Further, using the TIFM model we identified PR:PROJECT_SUMMARY arginine biosynthesis as a metabolic adaptation PDAC cells engage to cope with PR:PROJECT_SUMMARY microenvironmental arginine starvation driven by myeloid cells in PDAC tumors. PR:PROJECT_SUMMARY Altogether, these data show that nutrient availability in tumors is an important PR:PROJECT_SUMMARY determinant of cancer cell metabolism and behavior, and cell culture models that PR:PROJECT_SUMMARY incorporate physiological nutrient availability have improved fidelity and PR:PROJECT_SUMMARY enable the discovery of novel cancer metabolic phenotypes. PR:INSTITUTE University of Chicago PR:LAST_NAME Apiz Saab PR:FIRST_NAME Juan PR:ADDRESS 929 E. 57th St. PR:EMAIL japizsaab@uchicago.edu PR:PHONE 7738346506 #STUDY ST:STUDY_TITLE Cellular consumption/release of polar metabolites by mPDAC cells cultured in ST:STUDY_TITLE different culture media conditions ST:STUDY_SUMMARY We used quantitative LC-MS metabolite profiling to perform analysis of 108 ST:STUDY_SUMMARY metabolites that mPDAC cells consume or release while growing in RPMI or TIFM ST:STUDY_SUMMARY media. ST:INSTITUTE University of Chicago ST:LAST_NAME Apiz Saab ST:FIRST_NAME Juan ST:ADDRESS 929 E. 57th St. ST:EMAIL japizsaab@uchicago.edu ST:PHONE 7738346506 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #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 - 20221116_QE2_JAS_Job2640_64 Media:RPMI | Collection_Time:Day_1 RAW_FILE_NAME=20221116_QE2_JAS_Job2640_64.raw SUBJECT_SAMPLE_FACTORS - 20221116_QE2_JAS_Job2640_65 Media:RPMI | Collection_Time:Day_1 RAW_FILE_NAME=20221116_QE2_JAS_Job2640_65.raw SUBJECT_SAMPLE_FACTORS - 20221116_QE2_JAS_Job2640_66 Media:RPMI | Collection_Time:Day_1 RAW_FILE_NAME=20221116_QE2_JAS_Job2640_66.raw SUBJECT_SAMPLE_FACTORS - 20221116_QE2_JAS_Job2640_67 Media:RPMI | Collection_Time:Day_1 RAW_FILE_NAME=20221116_QE2_JAS_Job2640_67.raw SUBJECT_SAMPLE_FACTORS - 20221116_QE2_JAS_Job2640_68 Media:RPMI | Collection_Time:Day_1 RAW_FILE_NAME=20221116_QE2_JAS_Job2640_68.raw SUBJECT_SAMPLE_FACTORS - 20221116_QE2_JAS_Job2640_69 Media:RPMI | Collection_Time:Day_1 RAW_FILE_NAME=20221116_QE2_JAS_Job2640_69.raw SUBJECT_SAMPLE_FACTORS - 20221116_QE2_JAS_Job2640_70 Media:RPMI | Collection_Time:Day_2 RAW_FILE_NAME=20221116_QE2_JAS_Job2640_70.raw SUBJECT_SAMPLE_FACTORS - 20221116_QE2_JAS_Job2640_71 Media:RPMI | Collection_Time:Day_2 RAW_FILE_NAME=20221116_QE2_JAS_Job2640_71.raw SUBJECT_SAMPLE_FACTORS - 20221116_QE2_JAS_Job2640_72 Media:RPMI | Collection_Time:Day_2 RAW_FILE_NAME=20221116_QE2_JAS_Job2640_72.raw SUBJECT_SAMPLE_FACTORS - 20221116_QE2_JAS_Job2640_73 Media:RPMI | Collection_Time:Day_2 RAW_FILE_NAME=20221116_QE2_JAS_Job2640_73.raw SUBJECT_SAMPLE_FACTORS - 20221116_QE2_JAS_Job2640_74 Media:RPMI | Collection_Time:Day_2 RAW_FILE_NAME=20221116_QE2_JAS_Job2640_74.raw SUBJECT_SAMPLE_FACTORS - 20221116_QE2_JAS_Job2640_75 Media:RPMI | Collection_Time:Day_2 RAW_FILE_NAME=20221116_QE2_JAS_Job2640_75.raw SUBJECT_SAMPLE_FACTORS - 20221116_QE2_JAS_Job2640_82 Media:TIFM | Collection_Time:Day_1 RAW_FILE_NAME=20221116_QE2_JAS_Job2640_82.raw SUBJECT_SAMPLE_FACTORS - 20221116_QE2_JAS_Job2640_83 Media:TIFM | Collection_Time:Day_1 RAW_FILE_NAME=20221116_QE2_JAS_Job2640_83.raw SUBJECT_SAMPLE_FACTORS - 20221116_QE2_JAS_Job2640_84 Media:TIFM | Collection_Time:Day_1 RAW_FILE_NAME=20221116_QE2_JAS_Job2640_84.raw SUBJECT_SAMPLE_FACTORS - 20221116_QE2_JAS_Job2640_85 Media:TIFM | Collection_Time:Day_1 RAW_FILE_NAME=20221116_QE2_JAS_Job2640_85.raw SUBJECT_SAMPLE_FACTORS - 20221116_QE2_JAS_Job2640_86 Media:TIFM | Collection_Time:Day_1 RAW_FILE_NAME=20221116_QE2_JAS_Job2640_86.raw SUBJECT_SAMPLE_FACTORS - 20221116_QE2_JAS_Job2640_87 Media:TIFM | Collection_Time:Day_1 RAW_FILE_NAME=20221116_QE2_JAS_Job2640_87.raw SUBJECT_SAMPLE_FACTORS - 20221116_QE2_JAS_Job2640_88 Media:TIFM | Collection_Time:Day_2 RAW_FILE_NAME=20221116_QE2_JAS_Job2640_88.raw SUBJECT_SAMPLE_FACTORS - 20221116_QE2_JAS_Job2640_89 Media:TIFM | Collection_Time:Day_2 RAW_FILE_NAME=20221116_QE2_JAS_Job2640_89.raw SUBJECT_SAMPLE_FACTORS - 20221116_QE2_JAS_Job2640_90 Media:TIFM | Collection_Time:Day_2 RAW_FILE_NAME=20221116_QE2_JAS_Job2640_90.raw SUBJECT_SAMPLE_FACTORS - 20221116_QE2_JAS_Job2640_91 Media:TIFM | Collection_Time:Day_2 RAW_FILE_NAME=20221116_QE2_JAS_Job2640_91.raw SUBJECT_SAMPLE_FACTORS - 20221116_QE2_JAS_Job2640_92 Media:TIFM | Collection_Time:Day_2 RAW_FILE_NAME=20221116_QE2_JAS_Job2640_92.raw SUBJECT_SAMPLE_FACTORS - 20221116_QE2_JAS_Job2640_93 Media:TIFM | Collection_Time:Day_2 RAW_FILE_NAME=20221116_QE2_JAS_Job2640_93.raw #COLLECTION CO:COLLECTION_SUMMARY 100,000-150,000 cells were seeded in 2mL of culture medium in six-well plates CO:COLLECTION_SUMMARY with 3 technical replicates per condition per time point and allowed to attach CO:COLLECTION_SUMMARY overnight. The following day (day 1), cells were washed twice with 2mL PBS. They CO:COLLECTION_SUMMARY were then given 2mL of media, either TIFM or RPMI. An unspent media sample was CO:COLLECTION_SUMMARY collected at this time as well and stored at -80 °C. Cell number on day 1 was CO:COLLECTION_SUMMARY measured using a Vi-CELL XR Cell Viability Analyzer (Beckman Coulter). 24h later CO:COLLECTION_SUMMARY (day 2), 1mL of spent media from cells was collected, centrifuged and stored at CO:COLLECTION_SUMMARY -80 °C. Cell number was counted again. Quantification of metabolite levels in CO:COLLECTION_SUMMARY unspent (day 1) and day 2 (conditioned media) cell culture media samples was CO:COLLECTION_SUMMARY performed. CO:SAMPLE_TYPE Cell culture media #TREATMENT TR:TREATMENT_SUMMARY NA #SAMPLEPREP SP:SAMPLEPREP_SUMMARY We extracted metabolites from 5µL of cell culture media samples using 45µL of SP:SAMPLEPREP_SUMMARY a 75:25:0.1 HPLC grade acetonitrile:methanol:formic acid extraction mix with SP:SAMPLEPREP_SUMMARY labelled stable isotope internal standards. Samples in extraction mix were SP:SAMPLEPREP_SUMMARY vortexed for 10 min at 4°C and centrifugated at 15,000x rpm for 10 min at 4°C SP:SAMPLEPREP_SUMMARY to pellet insoluble material. 20µL of the soluble polar metabolite supernatant SP:SAMPLEPREP_SUMMARY was moved to sample vials for analysis by LC-MS. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME SeQuant ZIC- pHILIC (150 x 2.1mm,5um) CH:SOLVENT_A 20 mM ammonium carbonate, 0.1% ammonium hydroxide CH:SOLVENT_B 100% Acetonitrile CH:FLOW_GRADIENT 0–20 min: linear gradient from 80% to 20% B; 20–20.5 min: linear gradient CH:FLOW_GRADIENT from 20% to 80% B; 20.5–28 min: hold at 80% B CH:FLOW_RATE 0.150 mL/min CH:COLUMN_TEMPERATURE 25 #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 XCalibur 965 2.2 software (Thermo 966 Fisher Scientific) was used identification MS:MS_COMMENTS and relative quantification for metabolites. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area (m/z) MS_METABOLITE_DATA_START Samples 20221116_QE2_JAS_Job2640_64 20221116_QE2_JAS_Job2640_65 20221116_QE2_JAS_Job2640_66 20221116_QE2_JAS_Job2640_67 20221116_QE2_JAS_Job2640_68 20221116_QE2_JAS_Job2640_69 20221116_QE2_JAS_Job2640_70 20221116_QE2_JAS_Job2640_71 20221116_QE2_JAS_Job2640_72 20221116_QE2_JAS_Job2640_73 20221116_QE2_JAS_Job2640_74 20221116_QE2_JAS_Job2640_75 20221116_QE2_JAS_Job2640_82 20221116_QE2_JAS_Job2640_83 20221116_QE2_JAS_Job2640_84 20221116_QE2_JAS_Job2640_85 20221116_QE2_JAS_Job2640_86 20221116_QE2_JAS_Job2640_87 20221116_QE2_JAS_Job2640_88 20221116_QE2_JAS_Job2640_89 20221116_QE2_JAS_Job2640_90 20221116_QE2_JAS_Job2640_91 20221116_QE2_JAS_Job2640_92 20221116_QE2_JAS_Job2640_93 Factors Media:RPMI | Collection_Time:Day_1 Media:RPMI | Collection_Time:Day_1 Media:RPMI | Collection_Time:Day_1 Media:RPMI | Collection_Time:Day_1 Media:RPMI | Collection_Time:Day_1 Media:RPMI | Collection_Time:Day_1 Media:RPMI | Collection_Time:Day_2 Media:RPMI | Collection_Time:Day_2 Media:RPMI | Collection_Time:Day_2 Media:RPMI | Collection_Time:Day_2 Media:RPMI | Collection_Time:Day_2 Media:RPMI | Collection_Time:Day_2 Media:TIFM | Collection_Time:Day_1 Media:TIFM | Collection_Time:Day_1 Media:TIFM | Collection_Time:Day_1 Media:TIFM | Collection_Time:Day_1 Media:TIFM | Collection_Time:Day_1 Media:TIFM | Collection_Time:Day_1 Media:TIFM | Collection_Time:Day_2 Media:TIFM | Collection_Time:Day_2 Media:TIFM | Collection_Time:Day_2 Media:TIFM | Collection_Time:Day_2 Media:TIFM | Collection_Time:Day_2 Media:TIFM | Collection_Time:Day_2 phenylalanine 2956736492.65 3114982284.73 3193019466.00 3134742208.35 3096444199.67 3084147861.54 2248656720.37 2299369287.13 2221977288.41 2120640141.69 2044855025.89 2078014206.19 3101594659.52 3363036373.53 2971660801.60 2940107921.92 2888125905.76 2770282156.83 3403017830.18 3028288544.89 2809847420.60 2954745389.78 2943703093.80 2898385779.52 leucine 8532535912.90 8957331504.74 9476282791.98 9164123452.58 8934656619.86 9055973732.62 6400860775.39 8057303795.69 6571834975.51 6147936029.99 5917994713.44 6018487358.47 7297462863.09 7799946181.06 6944841956.24 6944108585.14 6644341364.60 6192228248.24 6935160483.22 6121647749.50 5642452953.85 5946477267.11 6087530431.04 5779877122.68 lactate 19758883.18 7420294.82 6382081.82 6176093.33 8362028.81 9314615.55 2213609101.99 2317391548.80 2837149120.43 2482819422.98 2402646994.97 2543386197.90 1613935928.63 1743842322.61 1531364845.90 1520074464.43 1458829755.00 1278481202.80 4255280177.85 3932972390.14 3442062854.05 3722265766.01 3675450031.22 3446015666.84 lactate-13C3 816510827.71 811116532.15 886634247.15 816913718.60 854228479.71 859102889.98 920941810.61 813497703.98 900913365.19 905990635.43 846701379.96 863634766.60 939852240.08 978791970.13 916124109.76 970983575.89 917687986.92 827429835.10 896063880.36 858495854.49 840865026.89 848166663.60 833778636.03 761581715.61 isoleucine 11265669210.53 11759841287.30 11945448852.17 11957391110.00 11856841276.71 11814135472.48 9557775655.07 10151648392.50 10060200391.79 9216690363.84 9044108659.53 9170024569.17 4796362135.14 4998021421.49 4597417423.53 4433488450.07 4534257896.52 4256078184.13 4580756882.65 4169088727.30 4066793290.19 4166807711.03 4121878012.96 4142665620.36 isoleucine-13C6 42703332.83 45419566.04 48460960.84 42091456.57 48324744.40 46304516.25 46005409.56 40869051.14 44881548.17 45908737.60 44154981.58 43619940.66 46254937.76 39340291.85 43218975.20 43372103.20 42523589.40 44033950.41 46924675.83 41795514.82 43269144.95 42798857.57 47271352.65 39790496.33 methionine 3522598758.88 3720159189.49 3750419691.24 3719770273.63 3723654352.06 3670704695.15 2988484433.00 3094062859.17 3066644558.02 2857663498.64 2761411873.63 2794888876.82 3102298781.19 3299089231.84 2933767395.31 2963494788.29 2894177599.34 2809579337.37 3272949522.51 2915891610.49 2775401402.98 2910632407.83 2948566240.45 2855674341.19 methionine-13C5 36378021.09 38006361.38 39555898.18 37351999.57 39445710.25 37325958.62 43129436.15 38703868.33 41346524.34 41293923.14 41503242.63 39341085.95 37991265.76 40465311.03 38671856.19 39683094.61 38199707.92 40249037.53 43061178.25 37956382.65 39460367.62 39871849.75 41731516.92 38053198.89 tryptophan 469826929.24 493341179.76 506752633.37 499556736.36 496578545.88 490589521.68 391679769.21 390536797.07 395369514.09 371762908.44 354951185.82 359611532.52 661637430.64 644434203.70 568300289.67 573591418.37 563388730.96 547814474.46 680907392.14 592624736.25 559263588.20 593033462.31 595827891.34 582865162.03 valine 1566924202.32 1691916932.56 1726146734.57 1722057707.79 1661104082.60 1730653127.87 1196676003.71 15202997098.14 1191034486.87 1104030880.70 1077661801.48 1049839052.02 1754645084.69 1731721867.29 1590449147.24 1552843328.34 1482945353.53 1417266015.16 1810487044.67 1582369029.62 1473332565.67 1495443587.97 1537996944.67 1539387260.86 proline-13C5 3592718296.81 3606767760.21 3864705060.74 3584917217.44 3734074944.19 3624147139.91 3807295641.70 3524671113.98 3677884646.02 3705433158.61 3545164374.59 3542590199.38 3993983249.24 4088461558.51 4022969141.56 4047901335.02 3905192972.05 3821545984.77 4032093839.90 3917146498.93 3827011669.51 3846189704.36 3981170270.46 3544935080.46 proline 9949143290.95 10253405156.81 10597162431.70 10461833269.72 10315831962.44 10294458558.41 10391844436.52 10916739523.35 11310099501.44 10381436254.06 10039406080.18 10238333436.75 8310355760.35 8807571475.51 8047593011.06 7698881256.30 7508234034.77 7174928090.60 9645041043.37 8843349914.65 8089804003.49 8478681890.94 8663357784.99 8260017859.64 tyrosine 945862001.36 966627778.11 988822853.82 977113056.90 968994832.50 968407768.41 749331360.54 750933452.15 772093043.59 726896160.45 707786554.12 718690247.89 626638839.41 673658210.90 605506078.54 590286105.57 577919455.85 557243635.47 654037698.90 583165375.07 542398669.32 575843671.33 566731612.35 567485762.52 carnitine 12776418.09 7885431.48 6930975.62 6886290.03 8009787.41 7904750.50 8936922.99 30743507.87 9664412.55 10222803.55 9943671.77 9327206.50 15308157658.49 16144612001.66 14369857484.56 14062310328.22 13988675358.46 12810528884.26 17067070788.65 15338925670.27 13915543374.50 14849752872.47 14793154143.11 14291815763.04 carnitine-13C7 5811216.92 6120342.07 6458912.97 5673663.16 6104675.83 6739638.68 6584460.87 5942956.58 5787075.55 6536656.76 6112604.99 6076872.51 7187005.56 5972588.51 7343014.62 7052768.25 6549745.91 6171506.36 7622558.81 6917527.51 6359841.09 5721356.67 6706352.79 4758182.39 threonine 846571207.94 878066502.85 902226652.76 970472584.73 880131528.89 893269661.24 655750832.33 741942807.13 661517080.95 628178545.69 609227185.89 617092540.36 982376145.43 1013582685.69 935895576.75 905695488.05 909997219.61 875308976.14 943717518.06 874681160.90 813371419.20 821553975.28 853164426.11 833398179.39 histidine 4532750163.24 4586050096.09 4605460358.14 4664597635.22 4498602246.68 4649398151.08 3906114520.94 4647265403.63 3965870812.91 3829841770.64 3777412974.92 3799783803.74 2875401863.18 2915279295.50 2881963853.92 2747015258.51 2754266172.70 2290661920.30 2210382984.38 2754186103.97 2677445976.15 2755596687.01 2772479736.49 2753951275.08 hydroxyproline 5278679259.14 5652719532.27 5686190688.29 5592456016.00 5543257441.84 5596996861.93 5442640345.03 5237741110.35 5724257018.91 5390742367.71 5214401634.90 5330004108.19 NA NA NA NA NA NA NA NA NA NA NA NA hydroxyproline-13C5 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA alanine 26456626.50 7959052.36 6505655.93 7564781.47 7696139.25 8427909.93 125474075.72 338667236.08 161370534.04 141071201.82 143103302.25 147286105.66 1204579738.13 1217345909.97 1199929417.89 1157685917.82 1160775440.51 1127467719.06 1248207824.84 1140390835.61 1159863443.20 1155496064.48 1171627520.97 1141164295.68 alanine-13C3 259380826.86 270676120.94 285911947.70 258421129.70 275901946.58 271565125.50 286623032.16 254843112.55 274729821.49 281525429.90 274731450.73 267563969.12 63734840.60 51796055.24 56432961.22 62643666.50 55833525.78 57222774.00 44906752.40 51128151.37 54841270.42 52323031.84 48048919.80 43718200.60 Glucose 448779937.48 458423982.15 471858278.13 468987945.34 462456489.45 462947983.01 332076108.37 335179244.15 335277281.84 322496360.43 311370176.17 310226479.58 178532184.26 184616435.94 170401095.82 168575771.61 164800491.47 154722443.54 63952340.88 51717644.99 58452495.08 54965047.91 53054781.50 61094661.62 glutamine 27258370318.55 28087067920.81 28649041676.21 28214959350.88 28045444448.49 28030058558.56 19852251800.89 19943957606.54 19855759425.19 19154850815.90 18569690260.26 18603666858.78 13129098450.44 13377011926.55 12768454267.11 12484957806.93 12192746367.15 12181951467.00 10601426552.23 9636874465.18 9512511968.19 9538123058.24 9680595508.76 9665703745.42 taurine-13C2-15N 457308983.73 452692941.41 477589416.19 442945233.85 458526588.08 459172777.74 479541001.29 442817420.99 448115075.43 464653502.37 448621996.33 441372162.51 252532736.87 255881531.78 253680039.20 266227115.70 256849785.51 262639075.44 250611631.65 248056640.36 245280580.40 246200193.53 256570789.56 230742414.44 taurine 3431569.78 NA NA NA 59870.31 37217.83 NA 4903457.15 NA NA 76959.29 NA 1110754597.50 1158073833.04 1076686290.19 1072724130.14 1056177561.95 1030072555.35 1182640928.50 1097400697.36 1012854081.00 1067967962.57 1090039253.96 1053358379.78 asparagine 519951828.36 549353184.64 560051075.98 564173254.33 530914618.43 551378869.81 533195362.95 546368719.33 561269056.27 528095715.24 514340901.10 518637557.64 172740415.53 185923255.71 176174564.91 158305702.50 164749850.12 158723168.67 193807900.00 171791735.95 169721018.22 166304920.97 180450723.66 171136425.17 serine 74288917.31 77507857.70 80545795.58 80142950.73 78263218.08 79057855.45 48225876.39 54705931.02 48282042.80 46942573.19 46111023.10 45747837.64 56071636.37 60234384.02 55210604.55 51736273.71 52505965.85 47974730.53 55297604.14 51055109.60 47061214.94 49553154.75 49210581.75 47240430.75 glycine 19815726.99 20154481.83 20893196.77 20403705.30 19440990.64 19866464.78 15786155.11 37122188.03 16084488.58 16105731.39 14689808.07 14044734.00 288129829.01 302477953.26 279392475.14 277427547.83 271633348.47 254870514.16 310949896.47 294528493.62 275719039.02 285311908.54 286195123.42 280912509.77 glycine-13C2 246692113.55 252430650.38 260253893.54 241712442.85 268791760.43 257058076.80 273943442.17 256007723.81 265178828.33 269586127.67 269319799.15 251572827.72 194259512.67 195951611.68 198052403.99 201877364.34 201213871.23 201923100.60 205699271.23 195665460.20 194966694.64 196464872.11 198109590.42 181833414.12 glutamate 203168477.63 207422718.06 211738973.87 217880149.92 206769302.42 211720790.85 307225753.19 338536962.82 337196590.44 303521870.15 306289574.03 309795565.87 1031239573.05 1146668866.12 1026483629.78 998555749.88 991963982.09 964029208.37 1254739574.94 1220021465.53 1114063987.57 1162029340.67 1193534782.51 1133697583.48 citrulline 40754931.76 10428901.31 9705999.71 8552040.99 13147945.04 13119711.63 11064771.52 53423028.62 12910467.57 16247178.48 18262212.63 13506125.90 2084601101.56 2159348522.16 2022929844.22 1974941109.55 1956398026.02 1942259618.07 2139194964.41 1985444556.95 1913767875.50 1941552163.01 2001807515.41 1936163578.20 citrulline-13C6 772216904.17 774769061.81 802350312.51 771582613.40 783188509.67 779564814.82 816447870.40 767165456.14 802905511.08 793015130.63 785954645.01 754523852.29 520799773.38 516510404.15 521354500.28 544258157.96 534768536.38 544850757.26 541193223.76 546776762.98 558426349.35 552596424.60 570973293.97 502768059.62 aspartate 307720331.00 321666943.71 312381093.68 326736106.26 312095440.75 311321803.47 301381022.95 328547229.80 333379511.57 308950532.24 306333808.49 308044394.03 597863134.03 627736798.77 592665207.75 572278016.44 574970787.05 578438542.30 638649300.24 603196524.58 563363678.97 589043975.35 596083269.76 580134535.04 cystine 88851276.70 123578242.97 93078102.31 104609233.53 98119223.42 89055995.90 181079555.54 197439975.74 208063764.36 182687364.13 180760417.39 174361056.44 26875853.08 25926019.83 26052556.69 24790630.67 23457877.10 23590394.95 24617588.05 21233029.17 19945936.78 21230928.52 21491874.18 21020862.52 ornithine 1108962745.69 1587895798.62 1149228106.84 1142464904.05 1119106480.05 1134571171.95 2974098057.70 3202938895.40 3120276343.74 2982502555.41 2981848200.78 2968575337.94 2803372600.09 2861438300.91 2726657045.52 2646763328.76 2600006221.71 2573206445.07 2878572761.01 2738111719.25 2618690468.26 2725032663.07 2722132692.93 2634127786.88 lysine 1038222220.53 1066252678.30 1090205236.06 1101764148.93 1059995196.91 1079951632.81 773542271.04 809339811.48 776677696.22 749576963.18 734140438.95 716223723.09 817954716.30 858663053.28 780859231.48 742867124.47 739804758.74 704538669.93 808750129.89 739048035.07 685734830.19 729121555.65 738950911.41 721042385.24 arginine-13C6 2774099166.79 2756089430.11 2933288958.57 2823365950.17 2937079750.10 3045069457.33 3767630168.49 3220069568.06 3488334232.12 3573708239.20 3465103854.21 3419485143.40 7658748959.88 7833572769.78 7500151588.23 7856305519.55 7498351573.85 7470474847.82 7847690338.83 7793030087.87 7457615890.84 7480656513.97 7761981260.16 7121679670.67 arginine 18141878217.56 18490867145.32 18804043055.34 19241797652.32 18725539422.66 19099938384.84 14391144238.39 14789990021.95 15155710639.43 14290055889.70 14113633049.52 14214470287.02 145701989.61 152767456.16 152269125.33 115361183.55 121049384.54 117261965.13 19104111.09 20444861.06 31055282.31 21302496.19 22417473.55 18167576.57 pyridoxal 1469674.41 1573523.75 1362909.98 1381335.79 1582199.18 1476139.03 16688142.58 17546876.38 22929124.74 18793495.57 18721156.48 17997722.41 690720.07 512546.13 0.03 0.01 0.02 0.01 0.03 0.05 0.03 0.04 0.02 0.03 uracil-13C NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA pyridoxal-13C8 1209111.00 745317.82 324229.47 650300.08 1044275.20 966198.74 275769.48 948859.96 726294.24 372511.41 460237.42 424166.98 334693.17 722491.47 NA NA NA NA NA NA NA NA NA NA 2-hydroxybutyrate 195089.99 53667.02 114244.57 77834.27 70393.17 180618.35 487658.47 356182.11 413066.80 335868.65 406689.27 490659.48 8395690.19 9778451.97 0.25 0.25 0.23 0.22 0.34 0.33 0.30 0.28 0.31 0.31 2-hydroxybutyrate-13C4 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA biotin 56371166.84 60808801.85 62846830.65 60793145.55 60322067.02 59471417.65 56875552.46 56515842.42 67542837.54 54436820.32 52172177.74 55960107.17 10909628.45 11568086.01 0.32 0.32 0.30 0.30 0.32 0.34 0.29 0.32 0.30 0.31 biotin-13C10 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA betaine 83619473.75 39284333.20 37847561.76 37698615.33 35662047.42 40528325.86 40638422.24 142556148.28 53993001.60 45441744.21 40696717.48 35411816.81 26945864700.98 28429160683.50 703.66 676.15 679.42 608.83 744.55 745.10 700.24 685.58 691.69 739.16 betaine-13C5 597473.84 1409532.81 416438.52 937378.27 989124.73 888328.23 1910132.21 762318.93 1441699.34 593959.83 216660.37 264422.48 NA NA NA NA NA NA NA NA NA NA NA NA thiamine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA thiamine-13C12 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA cytidine 2972457.62 2466914.37 2445138.14 2340455.77 2397138.33 2285634.30 8247508.48 8825035.26 6696496.64 6888156.64 6161171.47 6424748.05 608106819.64 639945810.46 9.00 8.59 8.80 8.63 9.98 8.70 8.86 9.05 9.30 9.54 cytidine-13C9 391743.77 166977.39 NA 204921.50 247747.22 218993.79 164719.86 NA 132380.91 308106.87 198688.41 NA NA 308917.58 NA NA NA NA NA NA NA NA NA NA trans-urocanate-13C6 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA xanthine-13C5 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA trans-urocanate 158218108.03 45126965.66 39544341.31 30720380.46 76192621.58 65119584.48 75445281.90 129673400.54 81452307.06 133490028.02 109378127.13 76239562.07 133838152.61 160724975.39 4.20 0.75 1.00 1.51 0.75 0.85 1.65 5.17 0.73 0.94 xanthine 852640.02 49234.15 48121.26 NA 125719.20 107537.37 5437547.43 5348463.63 2949739.71 2925776.34 2603523.12 2979356.07 237679312.01 246438787.27 3.57 3.48 3.47 3.48 4.51 4.39 4.18 4.39 4.07 4.71 a-aminobutyrate 1257820.99 904503.59 549172.44 380679.34 1341989.48 NA NA 2588551.40 NA 2386187.31 NA NA 3040546.34 2879680.31 0.07 0.06 0.08 0.06 0.07 0.07 0.06 0.07 0.06 0.05 a-aminobutyrate-13C4 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA Fructose 2163531.55 1874014.31 2132941.71 NA 1922715.61 2210638.49 2858670.35 2352720.65 3039818.39 3005401.08 3323689.46 2766026.06 516026.88 1113825.16 0.02 0.03 0.02 0.01 0.06 0.05 0.05 0.04 0.05 0.06 Fructose-13C6 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA dTMP NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA dTMP-13C10 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA Threonine-13C 76894189.11 96262246.87 100114813.86 92393793.89 77995152.08 93990106.96 81342662.75 73776938.89 78619923.69 80967749.59 77862445.14 76473407.93 52647795.09 54380613.83 NA NA NA NA NA NA NA NA NA NA histidine-13C6 1195156806.36 1203073550.39 1268753356.23 1158320260.44 1215089707.09 1259919614.30 1345207261.97 1104636126.38 1225469462.09 1284389230.16 1268803323.54 1278565006.58 625979291.84 589785277.82 NA NA NA NA NA NA NA NA NA NA creatine-13C4 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA creatine 3519960971.28 15610725.26 12894658.80 16404489.85 22005751.63 15770614.13 17178458.09 1159329851.92 23035969.72 22897414.95 22748826.50 20342164.82 138792263012.62 138822059860.62 205.15 168.16 203.70 190.37 248.60 191.73 215.13 221.71 219.00 235.57 AMP-13C10 NA 369525.45 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA AMP NA NA NA NA NA NA NA NA NA NA NA NA 4828612.21 5003105.80 0.00 0.00 0.00 0.00 NA NA NA NA NA NA carnosine NA NA 217519.22 NA NA NA 213322.34 759083.26 NA NA NA NA 23756354.36 23928289.04 0.04 0.04 0.04 0.03 0.05 0.04 0.04 0.04 0.04 0.04 carnosine-13C9 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA gsh 5595859.02 NA NA NA NA NA NA 3058137.54 NA NA NA NA 14451273.25 14487577.02 0.03 0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 gsh-13C10 4367471.38 4524518.57 4796557.97 4362373.60 5089798.33 4716716.16 5055599.54 4517754.46 4492080.26 4480761.59 4639224.32 4523333.89 3136768.87 3434313.79 NA NA NA NA NA NA NA NA NA NA glutamate-13C5 846775385.65 838614321.21 899294371.38 856710439.48 867234841.26 864124273.14 824256564.71 788996468.65 794103716.83 796323481.64 801025310.20 765898112.27 555203982.83 564686549.70 NA NA NA NA NA NA NA NA NA NA UMP-13C9 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA UMP NA NA NA NA NA NA NA NA NA NA NA NA 7420508.86 7108279.82 0.01 0.01 0.01 0.01 NA NA NA NA NA NA choline 1272665341.65 1265314532.24 1353846932.95 1364831089.83 1319617653.02 1332953800.96 923717995.77 1385846954.68 922890796.56 879496517.85 835431346.48 855702847.64 16899490747.92 18264501850.56 17.86 17.00 17.28 16.91 26.26 23.99 22.96 23.89 23.20 25.77 choline-D9 669372379.13 669480301.20 751519033.62 689596104.86 724338347.37 717834234.23 727989834.37 669591076.14 703749821.67 710474453.35 690017918.89 672092539.50 895539048.15 924660622.15 NA NA NA NA NA NA NA NA NA NA IMP-13C10 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA IMP NA NA NA NA NA NA NA 452788.55 NA NA NA NA 440397.41 957535.01 0.00 0.00 0.00 0.00 NA NA NA NA NA NA o-phosphoethanolamine-13C2 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA o-phosphoethanolamine 2508269.89 NA NA NA NA NA NA NA NA NA NA NA 120042299.58 126707271.99 0.15 0.14 0.14 0.12 0.13 0.11 0.11 0.11 0.11 0.12 glucose-1-phosphate-13C6 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA CMP-13C9 NA NA 40066.08 NA 74511.18 NA NA NA NA 53465.41 42353.87 NA NA NA NA NA NA NA NA NA NA NA NA NA CMP NA NA NA NA NA NA NA NA NA NA NA NA 4747736.57 4861704.14 0.01 0.01 0.01 0.00 NA NA NA NA NA NA glucose-1-phosphate NA NA NA NA NA NA 26914.90 1330194.74 36829.82 NA NA NA 13850399.17 14899520.02 0.02 0.02 0.02 0.01 0.02 0.02 0.01 0.02 0.01 0.02 argininosuccinate-13C10 60751.49 336529.25 315523.48 488410.63 318193.62 303549.64 338517.52 277433.41 191058.69 213136.98 249465.87 220955.77 441491.25 511906.28 NA NA NA NA NA NA NA NA NA NA argininosuccinate NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA GMP NA NA NA NA NA NA NA NA NA NA NA NA 1171961.16 1227407.03 0.00 0.00 0.00 0.00 NA NA NA NA NA NA GMP-13C10 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA creatinine 231097988.60 18721205.33 12677915.35 12575837.34 13121603.39 13443295.99 14821720.08 90872695.05 15221102.98 13774383.30 13496641.78 13012383.93 5548809172.33 6077199982.95 5407232698.75 5351270314.80 5348348762.52 4940212540.70 6882423730.60 6265104704.75 5742438261.46 6063148753.29 6111409173.55 5872237776.19 acetylalanine 781382.89 342992.28 179463.08 311715.63 654543.02 598337.04 974476.17 NA 1058984.73 NA 982534.23 NA 6969442.02 7879745.34 5886783.71 7437167.06 6740460.38 6573601.31 7831335.80 7960245.50 6117734.81 5960242.62 6183603.12 5892777.62 acetylalanine-13C5 1864987.40 1995612.28 2228250.64 2316322.10 2608608.64 2582188.12 2884116.84 2331209.63 2448183.98 2469864.49 2999535.90 2354575.28 2177981.74 2199270.46 1958682.74 2723235.44 2488063.68 2483244.22 2466864.93 2296305.12 2335914.40 2289353.39 2305516.62 2397981.12 3-hydroxybutyrate 73934.39 83376.83 30854.52 53949.10 NA 26267.03 39560.59 49529.38 45339.18 50457.97 40822.48 39211.72 35586908.27 37517090.13 31525918.27 32085795.94 32185280.27 19617096.29 35409641.77 31470501.27 28134180.77 20937423.48 28949292.90 29060931.55 3-hydroxybutyrate-13C4 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA hypoxanthine 169728549.52 1997804.10 2115856.10 1194825.95 2503697.09 2027416.07 23676976.86 97033731.78 18576992.47 19821567.83 18538386.77 18116613.99 10136131785.33 11170340760.92 10294064176.63 10167665720.69 9767801346.40 9765102730.27 13393429938.26 12345914717.96 11501985453.38 12320680902.53 12375998504.76 11895112204.77 hypoxanthine-13C5 699101539.32 725221521.14 772228543.14 717940159.67 741332279.07 731122689.67 696552271.09 631970226.72 684287782.08 684686671.55 671288731.17 648917779.68 500778607.62 511305052.36 505172617.69 531717258.89 519003889.73 525958067.35 453704412.54 473877926.30 473876170.10 467307659.75 484784051.25 429050811.16 acetylcarnitine-13C9 3898889.64 4158718.98 4903421.52 4668378.95 4185236.74 4678178.47 4754843.45 4568870.64 4128458.22 5050424.14 5274225.29 4682098.33 2175889.10 1894754.69 1156404.01 2863496.40 2314308.11 655607.33 1478442.75 1540141.09 3098730.27 3062983.81 669661.29 NA acetylcarnitine 24110231.73 10266475.86 8385393.51 9929146.07 11493785.05 13377493.20 9544716.66 59679485.02 10982424.72 16985201.24 13524862.20 11231796.22 11250576073.53 12110603595.96 10763398277.86 10639516087.61 10496219791.16 9442571120.59 11259628741.49 10127091007.56 9128548518.63 9723114049.66 9596709397.60 9507416963.24 acetylglutamine 4476038.07 4700978.39 4522741.18 4672728.69 4723559.79 4462870.77 5258474.85 8384725.28 6227693.68 5613951.40 5150168.77 5176704.30 68630309.10 73447372.90 64267491.98 61264724.27 61707936.12 57105329.60 74766157.11 65643993.16 60674079.10 62772029.23 63753286.08 61273393.49 acetylglutamine-13C7 5209141.05 5400204.06 5534768.32 5470634.76 5647796.28 5594730.97 5578393.37 5575283.64 5713250.11 5618641.13 5239026.77 5184180.10 5869001.95 5635071.33 5794804.05 6055126.20 5684627.04 5713442.54 5903235.87 5720465.97 5692582.39 5621800.14 6035192.75 5044708.06 p-aminobenzoate 974219.66 NA 444453.78 NA NA NA NA NA 209807.51 NA NA 429644.54 1034713.01 1668695.68 831313.65 473091.76 838703.92 584277.48 739716.81 NA 103223.11 NA NA NA p-aminobenzoate-13C7 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA valine-13C5 55245287.48 56766732.00 61068191.67 55982999.75 57375578.98 57093055.30 61949596.76 49820572.02 59108035.15 58696107.80 56205264.55 55851134.68 64731780.34 65383454.57 63572458.36 64868779.85 62936720.40 61386668.19 64893464.31 64019414.94 61144612.76 60551610.58 64855674.82 56976192.01 glycerate-13C3 NA NA NA NA NA NA NA 350040.40 NA NA 347823.32 NA 415386.75 NA NA NA NA NA NA NA 317566.08 NA NA NA glycerate 966570.80 999207.46 936262.52 836818.72 1028700.50 893495.51 1386150.22 1975346.33 1777515.79 1431384.43 1523185.48 1543601.24 12840677.11 14014344.81 12187360.30 11865467.58 11328828.32 10455729.46 19141626.91 17148048.63 16495735.49 16340827.17 16020753.66 16189907.60 sorbitol-13C6 363053.25 335654.44 441143.04 385044.69 322467.32 377324.25 366263.98 334988.76 304373.70 250479.33 348077.85 337097.25 383263.71 402053.99 397821.23 409028.03 381426.27 402840.19 372111.64 NA 361271.97 368925.79 345324.80 308847.91 sorbitol 259520.09 NA 193738.48 132089.67 NA 87429.70 262691.53 271241.13 263741.61 188981.98 139912.63 268044.25 560508.24 696098.83 1062283.46 814954.91 748719.11 752036.24 966970.33 971408.91 882620.34 931229.44 547550.78 727962.30 allantoin 1515814.66 348881.92 259982.57 376264.54 282064.64 381781.85 144672.22 588892.14 272315.46 254639.62 NA 140747.73 97879145.12 109732556.42 100938923.05 97466963.65 98588395.41 99968551.38 116826133.95 108281729.07 102097812.46 101044986.01 104929497.74 101713376.34 allantoin-13C4 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA CoA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA glucose-13C6 18531609.80 17544009.26 19281833.67 17905452.42 17395275.02 17837284.46 19009173.93 18513715.37 19079033.98 18867327.03 18422949.86 18478711.12 18012573.51 17916469.01 17612718.11 19131222.98 17913045.75 18115298.55 17358316.21 18683980.68 18602517.43 18359918.21 18668571.56 16213211.94 CoA-13C21 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NAD NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NAD-13C21 22738633.26 23601556.48 21634935.56 22771580.55 22567715.48 23569122.70 22527988.19 22262675.84 21068132.25 20662843.46 23759842.91 20358011.27 19374580.59 15758067.44 17599402.48 13502686.72 13456253.78 14874596.29 14699509.01 13510988.56 16262833.69 15555699.64 16604875.51 15910227.18 gaba-13C4 85316595.09 85876778.40 97137768.61 86704613.65 95350811.17 89210479.67 98205753.67 90051784.09 97224886.05 99691409.22 94849876.80 92181014.16 81654779.16 83437041.21 80170696.43 88207193.59 83587661.50 86888239.71 83199182.38 81749873.52 81098012.81 82487243.60 81473584.16 69898466.90 gaba 68527373.85 NA 20650150.38 105220111.54 101825786.51 65480692.38 53418824.18 129667338.89 137858005.00 126832243.63 128387373.07 134928190.55 1154883925.20 1094982099.20 1048699309.26 996775845.67 1087262740.90 962947116.82 1229195990.63 330072846.43 1044283209.20 1059181538.31 1163880129.16 1046181630.44 Citrulline-13C 772216904.17 774769061.81 802350312.51 771582613.40 783188509.67 779564814.82 816447870.40 767165456.14 802905511.08 793015130.63 785954645.01 754523852.29 520799773.38 516510404.15 521354500.28 544258157.96 534768536.38 544850757.26 541193223.76 546776762.98 558426349.35 552596424.60 570973293.97 502768059.62 phosphocholine 48616583.38 1362332.78 1734703.98 2058485.74 1102824.17 755553.48 118425238.65 197160068.60 140201426.46 119791876.88 115888953.06 116372684.00 13341299276.43 13919847839.54 12478570154.57 11970465780.41 11731835372.56 11260835818.25 10177882731.00 9234113726.69 8529293242.91 8904515562.15 9339196602.35 8460647039.80 phosphocholine-13C5 13246790.47 13572146.50 14736633.81 12991009.74 13896743.00 13104611.05 13592522.43 13388585.01 14002643.45 14175390.69 12849604.75 13315008.72 12910078.83 13634714.99 11349351.38 14095454.43 12644439.12 12502442.69 15266070.66 13043587.47 13070042.08 12458379.26 14240253.02 11886764.90 acetylaspartate NA NA NA NA NA NA NA NA NA NA NA NA 3233598.99 1568088.56 395630.28 2988689.33 2522785.32 2826551.84 4627742.00 5782211.83 3469335.81 4517589.75 5324056.12 5199045.85 acetylaspartate-13C6 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA ADP NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA ADP-13C10 2993061.13 3894892.16 3461941.69 3697365.59 4229273.27 3780017.41 2871852.29 4180182.00 3821816.46 2858560.51 2953566.11 2652586.39 2242742.31 2039674.22 2382502.95 1072891.44 890756.70 280887.59 1358580.40 1171207.24 1330542.02 774125.47 2006096.97 1435050.25 CDP-choline NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA CDP-choline-13C14 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA cystine-13C6-15N2 5824560.28 7531050.01 6116792.91 6605490.30 6168607.00 5576941.93 15108113.33 14688967.04 15810069.51 14725488.11 14482664.05 13007356.60 17198438.31 16674822.52 17262614.52 17712014.07 16382489.87 18451808.35 15352117.42 16325012.58 15060510.86 16039937.76 17019213.76 14586107.43 myo-inositol-13C6 35782.56 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA myo-inositol 34017466.05 34452997.11 37149225.49 36576746.76 34341669.40 36583217.70 33538761.95 33526004.10 34661597.36 32714705.35 30031360.64 31013270.16 87087766.32 94801967.36 79925373.60 78859607.85 74575039.27 66796127.42 90123576.41 75653116.24 70593560.23 75002743.32 78329829.02 73697840.76 UDP NA NA NA NA NA NA NA NA NA NA NA NA 119723.53 119180.69 NA NA 78667.20 NA NA NA NA NA NA NA UDP-13C9 NA NA NA NA NA NA NA NA NA NA NA NA 115551.43 62504.25 103291.29 NA 58943.28 NA 133146.24 NA 68725.32 56188.52 NA 65735.73 UDP-glucose-13C15 746712.13 814438.82 827741.91 800253.06 778875.39 779022.27 806226.05 746957.81 808233.46 736475.27 774326.41 748451.88 885970.01 811061.60 704588.18 723800.63 672725.74 621040.65 784627.58 670375.34 604460.54 633834.36 716420.14 627890.03 UDP-glucose NA NA NA NA NA NA NA NA NA NA NA NA 1213613.93 1264874.80 1101996.66 957062.42 806681.34 970087.73 NA NA NA NA NA NA CDP NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA CDP-13C9 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA gssg NA NA NA NA NA NA NA NA NA NA NA NA 80243973.42 79435829.41 67745428.72 56849097.73 54564959.79 48933024.27 75972327.78 58368737.57 49360317.80 51586279.02 60823001.38 54688528.91 gssg-13C20 6051300.96 8303554.65 7948796.17 8935318.78 7673327.55 7363922.62 11000617.05 12263716.98 12543764.93 10772888.77 10849485.25 9996276.71 17220007.18 16182561.25 15115874.92 13319162.06 12606743.97 11390762.01 16491783.23 13380677.23 11907819.27 12202238.75 14944752.68 12204840.35 GDP-13C10 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA GDP NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA methylthioadenosine-13C11 200544502.87 203339038.27 221177417.48 209415515.24 214992697.62 210018963.63 211878918.98 194735968.15 205284231.27 213435429.15 206141314.63 201556627.41 178850140.23 185957882.48 181952547.52 192056059.86 191596308.62 186256336.70 187749901.82 190599705.85 178890726.71 182895048.46 183267114.01 162283987.64 methylthioadenosine NA NA NA NA NA NA 667612.11 666427.02 972838.03 1078062.48 725634.67 1538146.01 NA 781914.19 1877755.46 NA NA NA NA 487948.29 290057.95 NA NA NA thymidine 451658.70 NA NA NA NA NA 39018.32 84546.40 32265.77 49086.53 60405.36 43218.06 4328809.93 4617041.88 4166410.54 4464941.44 4384185.47 3741474.11 4822459.26 4245550.46 4107491.38 4212440.52 4181544.14 3975132.35 thymidine-13C10 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA acetylmethionine NA NA NA NA NA NA NA NA NA 200814.80 NA 383254.35 NA NA NA NA NA NA NA NA NA NA NA NA acetylmethionine-13C7 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA phenylacetylglutamine 434627.24 NA NA NA 139829.90 NA NA NA NA 303756.57 314874.02 260834.95 2538316.98 NA 765842.89 NA NA NA NA NA NA NA NA NA phenylacetylglutamine-13C13 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA pyridoxine 1655788424.01 1707930442.64 1767702133.27 1714626874.27 1700206833.36 1709706174.43 1588076456.29 1563010996.33 1656203819.50 1502458049.43 1478813641.89 1500394133.68 48167124.65 52020095.69 48260130.25 40159529.79 39751728.83 36629420.13 38810429.04 34592329.66 32464982.94 31840585.32 31317105.40 31302993.69 pyridoxine-13C8 742856.46 184216.14 99247.46 NA 152249.18 NA 230397.91 NA 116979.53 76837.34 148845.38 112944.62 251462.75 167381.40 140889.72 92343.04 95054.98 270933.41 137778.84 286991.21 NA 177471.43 330518.68 167738.01 creatinine-D3 1221018142.90 1268980682.25 1344045674.56 1245285182.65 1306748788.70 1282835675.80 1326984092.63 1202465128.01 1297975966.35 1287267409.95 1258594282.94 1234579227.51 1265240778.30 1324322981.00 1265219827.75 1333318698.32 1301090089.88 1253834305.22 1318429169.05 1269595604.54 1245199606.85 1236619933.08 1276696064.29 1146864355.34 uridine 1601291.08 NA NA NA NA NA 55193.16 237470.22 102581.62 180513.16 101269.55 125741.52 59613793.36 71342120.66 27619234.59 61692384.74 NA 18634479.81 71812054.41 79541821.82 51443847.30 60920135.37 73446640.67 89990388.63 uridine-13C9 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 31526.92 43427.17 NA 31386.01 NA NA NA deoxycytidine-13C9 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA deoxycytidine 180165.10 NA 100991.61 NA 194505.41 128007.88 65717131.01 64271926.30 77323153.14 70361542.33 66394920.07 68297024.49 96143040.81 101196347.65 89110783.78 85949146.06 84627673.26 80047849.13 51537525.64 44866459.25 43649293.37 44591056.81 43385970.40 42926342.27 acetylglycine NA 187309.23 NA NA NA NA 337661.10 188164.71 73978.96 298184.71 NA 197078.93 3400241.56 3122852.50 3269739.93 3040110.05 3184436.23 2661019.88 2921800.00 2982308.78 3044455.50 2897581.68 2728855.81 2742740.54 acetylglycine-13C4 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA SAH-13C14 13588053.84 13962172.13 15296422.25 13860859.99 14101878.45 14090332.71 14750742.18 13310871.20 14106523.71 14184706.80 13657044.07 13049662.61 14620265.99 15981944.29 14591418.36 14545385.99 13296496.46 14320317.77 15248159.65 13612848.44 14318317.25 14664806.29 14696380.98 12641434.10 methionine-sulfoxide-13C5 222691570.57 223929970.37 244625538.87 224552523.72 234770380.02 227971595.55 242050407.86 215993378.12 236609483.40 234765926.56 226937342.55 219800549.35 254605487.81 254029904.15 252339368.65 257018907.53 239776592.66 245728951.88 257963306.60 254578041.56 246495177.41 246024068.52 258953247.86 227511403.80 methionine-sulfoxide 73521784.11 82144676.84 81580626.70 81597284.31 78644561.36 80813623.77 76626201.66 97494088.16 85865420.87 75321043.95 74843541.07 73432159.29 129301123.67 147278366.07 123308352.00 123825966.52 116786158.43 114673957.82 144165990.75 128761438.69 125544532.58 122893667.90 127581666.01 115428201.40 sah NA NA NA NA NA NA 367927.06 962006.55 302035.94 374801.11 441021.26 385789.33 20135643.94 19893293.29 17408001.90 17123481.94 15607210.17 16780365.95 19706492.99 18098374.89 15736876.58 17656214.63 16755099.40 15539051.15 hypotaurine-13C2 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA hypotaurine NA NA NA NA NA NA NA NA NA NA NA NA 14594387.84 16273807.06 14749835.56 14794921.56 15983382.90 13506090.68 17238819.65 17895529.39 14282086.24 15180493.97 13905162.81 14395448.84 acetylglutamate-13C7 48762134.77 48569532.67 55865107.26 49319358.53 51034071.55 50473012.93 54308874.77 48666445.16 51116721.46 53229025.09 51225523.58 48692544.30 49979368.64 50406066.76 48785391.23 52822293.49 50394120.66 49640138.63 52098661.81 51865484.55 51029499.64 51089098.99 51561373.20 46329700.03 acetylglutamate NA NA NA NA NA NA 737648.36 839943.95 667373.79 671299.32 990544.62 720043.79 28169932.54 27955556.21 24589525.46 24378120.91 25486724.10 23673303.68 35466184.75 33136304.85 30541217.44 30904627.02 32482095.25 30687882.21 phosphocreatine-13C4 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA dATP NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA dATP-13C10 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA phosphocreatine NA NA NA NA NA NA NA NA NA NA NA NA 115519089.50 115102520.05 107237485.56 105530470.82 103493837.92 111842627.63 67217396.82 62697265.58 57731183.93 60213006.40 65361209.36 58065634.36 ribose-5-phosphate-13C5 NA NA 18835.06 NA 10364.28 15792.55 NA NA NA NA NA 9596.76 NA NA 7430.51 NA NA NA NA NA NA NA NA NA ribose-5-phosphate 10627.93 NA NA NA NA NA 72317.79 90286.22 50192.24 40757.46 53510.26 40087.28 40208743.70 40043385.57 39016204.50 36819097.70 36536240.70 36023435.86 13060016.27 11088045.77 10787026.63 11328367.09 11323113.62 10955484.99 ATP NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA ATP-13C10 NA 108554.31 139038.77 173755.21 62599.94 98839.44 NA 189346.42 130176.77 NA 42356.17 NA NA NA NA NA NA NA NA NA NA NA NA NA asymmetric-dimethylarginine 2409020.46 1490689.64 1443399.73 1526496.17 2018109.72 1959145.96 27644752.54 30301681.04 35358055.22 32073611.84 30572969.67 31214036.70 7956965.90 2450220.98 2891535.79 1717122.29 1636520.98 1633580.85 26712649.08 26784858.42 22504570.70 24519085.54 24272979.16 22192097.26 folate-13C19 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA dCTP-13C9 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA folate 5425371.47 5321341.24 5798491.54 5512183.86 5443723.43 5743264.96 5564403.79 5248433.82 5671674.95 5471364.61 5407176.90 5490739.88 NA NA NA NA NA NA NA NA NA NA NA NA dCTP NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA asymmetric-dimethylarginine٨_1 5578020.13 5473984.64 5980647.81 5411646.66 5868516.75 6019916.36 6364129.89 5650861.26 5924648.56 5882247.83 5889050.49 5640872.34 6886770.42 6482545.60 6218272.15 NA 6098151.17 6027446.64 6607133.68 6079427.58 6057486.41 5911779.24 6146754.13 4942997.26 UTP NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA UTP-13C9 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA CTP NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA CTP-13C9 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA trimethyllysine 2734954.25 1991795.16 2636998.79 2100026.44 2285067.00 2822712.75 4208174.98 4846812.28 5303709.86 4935039.11 5367679.16 5200824.22 5900761.59 2567525.85 2883541.88 2216992.25 2285589.71 2767592.24 5758418.36 5698212.00 4855993.15 5478930.39 5535850.02 4668204.90 trimethyllysine-13C9 9102127.73 8584440.10 9923749.54 8975105.17 8934672.03 9422982.20 10268393.80 9193455.09 10030067.56 9421853.11 9655535.88 9655527.94 10525191.21 10442979.77 10126563.46 10429377.21 10192882.31 9783664.20 9994119.73 10023448.28 9087083.32 9347439.06 9966258.27 8706515.05 GTP-13C10 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA GTP NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA lysine-13C6 134279205.17 133403888.82 142780796.35 135057817.53 137125984.78 136693212.33 146760601.37 131865102.62 137894491.13 138714638.98 138904471.66 132086803.66 154277826.54 156868788.61 150113162.36 152356314.06 146997322.26 147901570.86 151553214.70 151839690.97 147837965.97 149096284.91 152789867.86 137331534.37 Niacinamide 853029370.04 820134168.92 846720131.93 843501094.24 812652789.66 817703083.23 746389324.45 771719261.50 822365185.96 749806319.42 750168213.53 730677660.74 3894260259.83 3697454137.25 3328158798.99 3281676454.77 3259777323.97 3150042327.01 3875117484.38 3618904830.62 3314084788.50 3413671284.44 3412496325.32 3788497961.46 niacinamide-13C6 1344748940.79 1380213977.01 1488527977.07 1565187314.40 1424249996.66 1389612527.06 1428403068.76 1330425228.60 1410673124.74 1410639998.19 1364091505.76 1330649952.04 1228205836.68 1231869136.84 1211608595.54 1269565411.92 1236881064.02 1246889661.21 1252248063.05 1273660293.71 1217396456.63 1223440145.29 1239632817.98 1302568958.82 Uracil 1690831.19 379193.78 351147.08 370628.19 456496.77 101522.06 412283.29 1541121.05 476944.54 293540.91 477791.24 601820.33 189576512.72 203163902.31 179392105.80 180716926.04 176718553.49 153115541.71 275264755.56 254825759.14 224083520.54 239393845.24 241230529.12 225994938.96 uracil-13C4 318238.90 283453.63 331233.34 328964.14 347154.26 336064.06 348956.40 300862.96 330480.44 327291.68 307671.79 298486.89 297211.08 346204.47 309190.99 378652.97 342797.56 263906.78 244475.27 325919.23 324254.61 303813.10 296224.30 288732.49 pyruvate 789537.96 1050437.11 423256.83 546234.30 792174.62 640660.46 137378495.87 143757039.32 165788466.59 149482597.43 143871456.14 150390189.98 24138859.45 22298959.45 16681145.52 22087672.18 17623798.11 16590310.52 37437728.18 35265809.25 31644399.36 34951420.88 32927734.57 30266979.78 pyruvate-13C3 2552684.34 2551689.77 2936331.10 2718649.31 2995249.06 2533284.99 2814727.69 2564210.43 2554932.40 2963179.90 2669900.64 2711224.38 3014686.29 2852620.68 3001929.75 2669078.99 3058386.46 2479443.66 2750098.84 2784941.72 2406721.83 2682017.59 2645919.87 2464760.34 kynurenine-13C10 44120185.88 45464932.40 49465939.14 45106732.55 48417503.77 45348080.76 42737554.85 40152308.64 42662996.59 41138341.78 40054015.24 40380296.77 33344353.62 31166025.54 34527714.10 34958267.19 32487241.53 31716391.45 32093192.27 32253350.93 31157875.54 31920019.05 31420253.12 27176349.27 Kynurenine 9998468.32 9784030.66 9349775.30 9975380.60 9217186.58 9242063.33 8555526.29 11665262.78 9599509.63 8160584.57 8206431.86 8145156.08 39050179.44 41105460.97 36215878.64 36533223.75 35552535.53 32152067.48 40251159.01 34995376.59 32603095.69 33103310.82 33914664.03 33082754.23 glutamine-13C5 3661323587.54 3599620877.69 3819551783.79 3521321846.24 3757325690.91 3645576639.83 4728117207.16 4310415009.95 4596590714.78 4626407124.22 4501456312.97 4403571806.70 4216108520.71 4108316001.94 4382287607.29 4416131180.00 4235362220.30 4396787298.73 4477328649.02 4682754674.42 4734233110.16 4508349886.27 4866591929.69 4322791048.38 serine-13C3 78426218.31 76814809.03 82719122.96 79571896.22 79945105.40 81635268.10 82567528.24 78836878.91 80150978.03 80628053.64 81599416.61 79491926.00 79959326.02 78927499.43 78792977.44 82687902.19 79914731.34 75497026.41 78811628.61 78781125.57 75862783.56 76512425.32 78792451.67 70163732.66 guanidinoacetate-13C3 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA fumarate-13C4 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA Guanidinoacetate 353944.71 NA NA NA NA NA 3092039.31 2991924.35 2747869.01 2620830.64 2970105.77 2620193.04 318940750.38 332723593.73 310937315.02 309132554.84 310088134.15 286346106.98 359305673.65 335215761.42 316943464.07 324148768.48 324723865.41 323351095.60 Fumarate 129268.01 748542.34 178824.39 266371.99 257181.51 99620.77 178949.77 187610.73 484586.49 126272.26 305648.08 383362.13 1105880.95 799050.03 1025198.20 939792.07 491572.13 976996.45 948427.64 1176358.28 771386.82 678940.12 968154.36 653012.23 glutamate-13C 817594262.23 785075344.28 749899330.94 796349307.96 629108446.12 654996924.37 688983606.31 657752907.15 318385496.55 589744716.32 291652960.89 NA NA NA NA NA NA NA NA NA NA NA NA 184708040.97 glycerol-3-phosphate-13C3 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA Glycerol-3-phosphate NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA succinate-13C4 110436428.02 111959520.53 119848861.67 112823778.00 116543478.05 114120664.91 119719841.78 106970747.44 114084603.76 117747123.32 113908964.34 110302886.39 117265995.18 125436589.34 114446289.15 123732355.58 120413468.13 115469766.01 124360669.40 119501863.30 113553702.38 116561884.06 117443665.99 104174161.28 Succinate 8504230.90 2693129.78 1510422.82 2477702.45 4854387.32 2935645.16 5789719.65 5792978.10 6441290.96 7762416.59 6369675.86 5080798.82 187831274.91 206165077.58 179004663.10 178879826.09 176708254.09 156360450.23 214437853.48 198747403.49 176782919.73 183748773.55 187686610.54 184385962.21 DHAP-13C3 NA 32796.48 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA DHAP NA NA 38026.32 49792.54 NA 30951.44 NA NA NA NA 38980.02 NA 3264957.83 3058279.36 2957653.58 2819093.81 2706469.19 2562836.30 1068858.78 907449.15 823724.90 954112.42 1052480.76 1020680.53 oxoglutarate-13C5 58556114.35 60383102.42 61988977.53 59181597.63 62784076.92 61921878.21 56896213.52 53032928.82 54967730.96 55993517.07 55413584.83 53192472.03 50737009.88 48926571.15 48772631.12 51719646.55 51530702.04 51170177.57 42427924.56 42280885.60 43589015.37 43185170.23 43354415.22 39580947.68 akg-13C 58743435.36 61017064.74 62991828.60 60005526.95 63583847.48 56964999.02 57498421.38 53128170.15 55378995.49 55773675.64 49284195.55 49425644.54 49171560.31 47597563.10 41645961.35 51213980.72 46488538.98 49570857.22 35634300.95 42280885.60 41116650.51 42263995.94 40585878.93 39512429.48 Oxoglutarate NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA cystine-13C2 5824560.28 7531050.01 6116792.91 6605490.30 6168607.00 5576941.93 15108113.33 14688967.04 15810069.51 14725488.11 14482664.05 13007356.60 17198438.31 16674822.52 17262614.52 17712014.07 16382489.87 18451808.35 15352117.42 16325012.58 15060510.86 16039937.76 17019213.76 14586107.43 akg 2998207.90 1668174.95 1725350.94 1534197.35 1673920.49 1844546.40 108642375.50 115714088.10 129369886.81 115359035.80 114320944.09 120013220.18 150184812.39 148587790.51 141188445.88 139130577.56 141398250.42 136107668.42 230506921.19 216998971.64 208050793.56 215194387.21 216947662.97 208642330.46 malate-13C4 408418388.41 416096875.62 437058743.42 409176140.78 425358822.20 413348899.45 427314904.54 391715074.40 402746321.56 417523118.40 411801656.90 399786576.09 333614861.65 345167752.67 328028765.88 353179673.40 343811899.10 335489122.82 332754645.36 326619192.49 328562547.39 326841663.26 329235872.42 299918416.34 Malate 68588204.66 4107341.08 3019061.15 37150216.44 3380315.16 2544165.36 97716581.20 114699720.37 119779767.74 102153835.53 108794607.06 125051714.49 2293654299.97 2431500569.38 2191045155.36 2061696379.08 2275555948.90 2125962296.68 2369050437.97 2159724770.68 2127788404.71 2243178948.27 2173876685.42 2012565491.24 NADP NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NADP-13C21 NA NA NA 76977.28 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 97338.36 85753.90 3-phosphoglycerate-13C3 7376290.65 7721579.63 8434343.80 8411880.82 8224252.59 8082451.07 7918748.89 7712656.12 7872305.11 7317920.97 7351788.19 7128077.54 6689711.38 6412402.56 5992803.18 6089690.52 5486504.68 5673180.89 6597730.30 5936516.33 5585216.95 5679440.21 6299095.72 5336055.03 glucose-6-phosphate-13C6 563434.76 587845.65 828444.29 562635.71 544339.64 600096.85 540175.90 508288.26 743056.99 596224.43 587086.74 683601.48 451671.70 388064.38 424346.36 425408.71 379488.73 380475.71 411791.65 423057.44 380080.05 431936.47 438511.97 434724.32 Glucose-6-phosphate 367921.92 NA NA NA NA NA 113306.31 226302.78 82993.29 56222.41 69100.06 31243.71 39097510.86 39907711.23 36939786.56 36424734.66 34759460.28 34380310.84 34817026.73 31835237.71 29505516.94 30434905.14 31775356.92 30383351.13 3-phosphoglycerate 199658.67 NA NA NA NA NA 1918163.54 2284680.20 2566597.77 2120023.12 2104951.63 2122462.23 97764755.96 96930372.51 87450367.47 78556609.13 77593373.60 72396676.80 85680708.49 72091476.71 63470370.61 66691511.77 73986713.64 68185353.16 phosphoenolpyruvate-13C3 782991.11 881902.94 900067.32 840412.69 836068.05 791958.81 763605.09 811836.66 825199.18 740650.91 714739.15 756334.64 524830.68 479391.83 522058.14 516388.58 518588.97 461442.37 628328.32 561361.76 608751.54 581289.44 589125.95 495497.97 Phosphoenolpyruvate 41240.06 30388.22 35363.79 NA NA NA 2053968.19 2530840.97 2596365.73 2116661.47 2076952.67 2090275.80 142617806.08 140105666.51 127940772.27 122574615.16 116386235.64 109002732.73 102544941.80 90066801.35 81642019.90 84975824.59 88694192.58 83951581.49 cis-aconitic-acid-13C6 7205560.94 7148245.86 7993147.54 7273688.66 7460616.98 7567063.43 7514537.75 6892893.07 7347977.59 7343188.83 7658118.47 6534002.64 6045645.30 5742070.29 5715427.97 6140512.86 5706412.94 5598646.71 6091156.90 5392281.13 5410818.45 5687334.03 5929647.47 5382678.59 Fructose-1-6-bisphosphate NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA fructose-1,6-bisphosphate-13C6 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA cis-aconitic-acid 2868253.11 685690.10 633033.00 1087748.22 840037.28 568436.42 20555888.36 25018305.68 25470269.10 22109909.97 21081305.10 21903242.03 231558516.38 245178160.72 221325526.88 215509624.42 220368175.94 204475457.85 306014507.36 278304335.33 254800414.74 267989811.60 277063946.19 269352511.96 citrate 84609404.08 25285038.36 19291835.90 119028432.32 17979772.70 17530429.38 446308572.52 465893577.65 540934600.43 501168465.77 510257777.27 509335878.69 3336086608.59 3152705704.70 2994321986.50 3418338122.27 3487143557.95 2871057940.03 3196847141.70 3077349382.96 2956390117.64 2970199106.15 3030514993.29 2978678795.93 citrate-13C6 347671957.95 349953218.73 405604751.86 365906853.65 389740328.33 378002131.96 295711990.41 259809593.70 266438454.56 283266753.06 281028444.71 271955092.43 115605329.78 111130233.36 113945618.77 117845257.03 117777714.60 116469794.43 105025857.73 107044535.75 109825089.78 106613418.57 109421547.85 103024581.31 ornithine-13C5 850131425.50 746991347.57 898157827.46 817431234.66 840836287.57 836763692.35 508663454.28 438918040.38 483136154.17 495466242.41 496627366.85 475810738.50 539455906.08 541611315.35 542276451.71 563102122.29 540392210.49 584694558.30 535355167.79 538809367.63 552778475.89 557205700.73 555588091.46 490634495.79 Riboflavin 2805400.95 2856050.10 2765010.55 2724464.53 2393192.42 2621315.52 2942386.65 2704931.48 2677148.38 2467284.84 2458403.74 2355832.12 61110.12 NA 45612.18 NA 42324.89 50953.73 39384.49 NA 44987.01 NA NA NA riboflavin-13C17 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA Pantothenate 153176983.66 162107515.72 167568656.36 164606360.20 163756849.30 164278264.88 150114645.26 147261027.11 158054394.91 145146986.02 139076790.54 140547808.10 441532154.92 474047135.09 414266949.81 407865176.60 400451715.31 395524048.26 482589970.94 433357133.14 398606913.73 411065354.49 413231140.55 398447909.02 pantothentate-13C9 68247523.46 70964550.61 73348726.67 70289100.31 73065825.84 71241071.20 74723371.35 66559751.81 70514039.13 70937926.69 67946771.28 65343883.53 68346163.75 71985939.84 68767699.60 70154887.58 68370180.49 66611316.77 69959971.07 69483685.13 63824789.10 65672535.57 67705219.71 59521081.18 leucine-13C6 36778848.04 37145188.31 40958173.83 35902638.94 36966165.59 37510633.32 39341761.33 33920955.65 35509436.23 37216009.35 37330637.68 33618471.88 35620141.61 37256543.34 35997745.33 37103303.49 35610512.58 35771121.04 36997167.59 34254069.00 33278066.67 35486500.65 35564014.69 32271804.75 3-hydroxyisobutyric_acid-13C4 NA NA NA NA NA 58282.70 510797.84 538424.60 283883.36 NA 483314.16 234958.14 803199.38 221847.40 398559.41 NA NA NA NA 207978.34 149059.19 NA NA 474260.92 3-hydroxyisobutyric-acid 79295.28 83885.40 71623.82 NA NA 26495.43 63590.84 NA NA NA NA NA 5570961.65 7306998.62 6253129.99 5766235.28 5395168.64 5488138.35 6864550.69 6296427.95 5770982.54 5523911.30 6370717.48 5119420.27 isoleucine-13C 42703332.83 45419566.04 48460960.84 42091456.57 48324744.40 46304516.25 46005409.56 40869051.14 44881548.17 45908737.60 44154981.58 43619940.66 46254937.76 39340291.85 43218975.20 43372103.20 42523589.40 44033950.41 46924675.83 41795514.82 43269144.95 42798857.57 47271352.65 39790496.33 Inosine 1278457.07 NA NA NA NA NA 313736.12 11798504.01 NA 616062.43 447705.19 280902.55 578765685.96 625551541.74 567963385.74 574599927.19 538869618.18 539136501.67 339634046.55 289792300.54 295719605.77 299051191.38 285518313.00 290830614.63 inosine-13C10 NA NA 607091.92 207641.19 NA 274333.86 250516.55 NA 317952.27 648785.93 NA NA NA NA NA NA NA NA NA NA NA NA NA NA Orotate 176056.00 147115.15 45908.79 145196.55 264045.26 244999.39 7319235.39 7937463.97 8981708.48 8747780.30 7682632.08 8022668.43 65468700.40 67173825.98 59988609.11 58378220.35 56717806.88 52354159.59 69890438.12 63030735.98 56983760.20 59524783.94 62088380.18 59733646.22 orotate-13C5 4371354.33 4452796.74 4501042.60 4539581.48 4459390.95 4295117.59 4548983.55 4356222.47 4394482.44 4561445.72 4287251.96 4142810.11 4782781.80 4651795.22 4503181.45 4539057.50 4465907.07 4480860.88 4600275.95 4550108.85 4297234.40 4523713.37 4467380.44 4172354.49 FAD-13C27 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA FAD NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA uric-acid-13C5 NA 29504.92 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA Methionine_sulfoxide-13C 225766640.83 227186325.19 244625538.87 227377446.13 234926813.25 230892730.98 245037502.44 216170710.74 239316029.32 234765926.56 227191999.22 222510279.20 254605487.81 255827798.00 252339368.65 257018907.53 239776592.66 247669843.55 259427915.09 254578041.56 246495177.41 244249285.86 258953247.86 227511403.80 Uric-acid 1991008.73 887122.83 635730.71 306732.07 381794.85 348323.88 2554809.18 1165655.73 278582.21 430447.19 650836.91 1006865.93 7951621.77 7650807.05 7795476.99 6712970.46 6428629.78 6635850.89 14122878.06 12902554.02 11493133.14 12144115.03 12119267.19 12081803.51 Glycerophosphocholine 200192112.77 38404754.46 40368742.91 42938971.63 40175726.97 39346276.78 253108415.86 265906914.80 191292346.08 187753599.37 157552980.21 177666072.48 4380027023.31 4511583048.33 4229260905.18 4080492308.44 3995753389.74 3890471513.35 4250029719.45 3895424937.74 3586419531.30 3699073660.23 3882692513.30 3648853814.34 glycerophosphocholine-13C8 666380697.59 732745336.50 787551764.95 729576608.85 742328457.09 737460873.19 717355158.71 621439057.47 675986343.33 679357015.56 636703135.89 636593577.13 143194555.47 136017621.23 137786853.07 145628097.52 141789018.77 141158656.86 124896094.32 118831048.77 119566685.48 113470863.81 115795641.28 106615626.87 beta-Alanine 11451276.29 583121.54 429882.75 498430.57 986502.91 597776.25 3871834.84 NA 1179471.66 5172580.31 NA 3478506.92 173413551.37 191664058.54 188634349.28 180714827.87 168422855.64 150698562.67 205032340.38 191265603.62 169568800.70 170952658.36 175908178.10 189103386.82 beta-alanine-13C3 20917233.90 19102054.93 21512230.99 20745134.09 23289038.08 21636809.20 27636798.98 20194824.48 24731862.75 24405910.41 23938189.61 25061572.09 20790541.35 21048382.67 21957754.01 22930810.53 24619298.91 20226910.05 24049232.02 22349706.85 21615555.99 21038834.96 22503416.07 20535544.84 Aminoadipate NA 2267688.82 NA NA NA NA 8464615.69 11140456.35 NA NA NA 11570045.78 119092021.20 113800089.91 109082946.00 110138641.08 97822150.97 105490579.31 118256925.55 107879799.83 106704890.33 104378324.95 113137736.35 104472046.32 aminoadipate-13C6 58349871.10 55683285.50 61417805.21 58234028.48 58847783.00 59267220.69 62376545.30 58013647.10 59735101.70 59456935.94 59087993.18 57253902.14 43885859.47 48097545.44 42061328.49 43611549.19 43461456.40 46750705.90 40088535.42 41621191.60 42987160.34 43602660.93 42214625.89 40871090.31 2-hydroxyglutarate-13C5 23538479.60 23759002.84 25712128.76 24380477.34 25611038.32 24686173.15 24144288.59 21998544.51 23922983.84 23196155.48 24147566.27 22392160.54 19613502.50 19606702.00 17971646.67 19600104.97 19403784.90 18253880.33 18983714.11 18471598.51 19583452.86 18308400.81 19266466.48 16553838.22 UDP-GlcNAc NA NA NA NA NA NA NA NA NA NA NA NA 3299675.69 3562280.71 3181252.61 2697969.98 2790538.28 2628094.67 NA NA NA NA NA NA 2-hydroxyglutarate 6158715.10 3870627.11 3267105.23 3754986.94 3638654.26 3934588.47 9698144.72 9856178.15 10880950.90 8966028.17 9897414.41 9451038.89 196181838.79 202576228.34 179174346.04 183013695.28 182501229.98 172280187.80 207210494.14 195984112.63 176082029.71 184120167.41 184400726.19 184767604.56 UDP-GlcNAc-13C17 1457826.35 1567119.49 1606616.83 1505013.89 1503068.09 1489622.70 1626449.42 1472736.50 1505636.95 1404618.71 1558898.80 1520381.48 1658075.95 1532581.50 1447186.89 1382512.78 1516105.77 1381560.90 1567261.39 1511300.88 1296255.53 1484008.07 1546367.90 1373111.63 cystine-13C615N2 5824560.28 7531050.01 6116792.91 6605490.30 6168607.00 5576941.93 15108113.33 14688967.04 15810069.51 14725488.11 14482664.05 13007356.60 17198438.31 16674822.52 17262614.52 17712014.07 16382489.87 18451808.35 15352117.42 16325012.58 15060510.86 16039937.76 17019213.76 14586107.43 cysteic-acid-13C3 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA Cysteic-acid NA NA NA NA NA NA NA 33364.96 NA NA NA NA 39741.44 NA NA NA NA NA NA NA NA NA NA NA Cystathionine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA cystathionine-13C7 10442057.86 10715563.31 11150842.25 10335046.20 10730436.41 10245407.59 12665971.33 12158033.46 12049672.39 12045416.37 11562660.67 11730476.20 13596058.09 14336126.80 14349585.83 14344074.84 13685570.81 13904878.04 13014093.33 12865992.70 13193003.85 12607942.12 13843042.46 11328512.68 Phosphoserine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA phosphoserine-13C3 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA carbamoylaspartate-13C5 1175389.75 1173182.56 1359476.65 1196739.03 1252247.20 1295091.25 1271821.01 1132224.41 1127200.95 1306206.49 1126827.30 1062862.19 608066.35 428616.36 437183.51 677379.56 614776.18 448843.74 328286.56 690159.29 661703.35 518870.35 645245.51 651280.14 Carbamoylaspartate 149635.29 103133.41 36324.23 151861.09 174386.77 80040.36 3999201.89 4035566.54 4938985.70 4300478.33 3945701.47 4378973.23 13659644.73 13408862.80 12706559.38 12731178.20 13358185.20 13425051.85 14063608.45 13957036.86 13199722.42 13916728.14 13229443.71 13882500.26 3methyl2-oxopentanoic-acid 2708470.17 2385321.22 2780296.53 2251196.91 2034906.39 2116755.99 162300106.95 184254989.39 220437215.13 192692311.12 191162955.05 194455009.96 24265170.34 24967354.68 21962825.12 22682819.06 20862974.17 19619553.57 147178852.04 143845325.04 124867557.48 129376385.83 131028426.12 128679839.91 3methyl2-oxopentanoic-acid-13C 155270.78 142322.97 203444.87 159137.84 166706.91 183775.47 164545.82 88036.91 148029.11 241045.21 157847.43 184159.49 168558.51 122115.60 168784.97 249034.67 123425.21 167745.05 139421.55 93018.23 132087.77 185385.42 131225.92 129754.39 3-methyl-2-oxobutyrate 118761.38 NA NA NA 576499.85 148220.72 2410628.74 2563816.60 2787707.21 2760204.52 2529404.53 2456340.80 19918932.75 21662205.39 19170048.32 18583275.48 18536643.98 16123685.32 14252927.80 13016529.15 11235546.79 12066639.06 12910966.01 12138828.94 3-methyl-2-oxobutyrate-13C5 54334.18 61890.01 90580.33 86350.77 58119.48 47687.01 86682.39 58335.27 92482.72 107795.76 77467.57 101559.58 67952.12 73954.82 50364.85 71466.17 81847.44 55563.98 53199.52 67953.62 60101.90 88937.74 82677.40 54622.28 AKB-13C4 NA 31199.98 43756.18 31383.09 30363.09 NA 93856.01 64112.12 26433.60 42145.80 40739.24 NA NA 41988.28 NA NA NA 48674.14 39393.63 NA 37520.05 21960.74 NA NA formyl-methionine-13C6 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA AKB 809791.03 431344.11 545618.22 949712.49 580571.11 484689.04 602655.45 786287.84 896708.45 718529.72 345935.01 453688.85 2898508.43 2689791.16 3106803.88 2973446.24 2490975.93 2048739.80 1063993.84 929770.07 813177.94 465643.88 665736.10 682633.23 formyl-methionine 183176.44 199161.84 191705.19 182053.40 241599.48 200999.98 242337.97 299139.57 306722.73 391502.77 406730.96 346596.78 3398952.36 3477523.85 3048111.69 2923624.79 2794458.41 2671981.26 1809290.43 1670012.33 1653010.67 1575003.77 1421415.60 1412154.27 indolelactate 1268848.79 875425.32 1271935.76 1293805.05 1374349.21 1401097.20 1308295.50 1382248.91 1390334.75 1478055.48 1218247.44 1200448.28 3024264.68 3176023.89 2854719.70 2793702.61 2671198.84 2709414.38 3148790.52 3188525.17 3172450.71 2940359.52 2973633.63 2760034.35 AHB-13C4 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA AHB 195089.99 37708.61 114244.57 77834.27 70393.17 180618.35 487658.47 356182.11 413066.80 335868.65 406689.27 490659.48 8373687.48 9760370.09 7856259.14 8057390.69 7298267.14 6903990.50 11528814.79 10384040.94 9483173.08 9061363.33 10033547.52 9195381.83 indolelactate-13C11 782164.80 183741.97 445207.85 995912.17 611720.79 850534.35 800977.01 1121091.37 1049543.23 127609.66 661941.60 888180.40 210710.01 341081.85 268365.67 194042.92 155718.21 197224.89 500818.75 1029109.43 269853.86 971592.02 882446.47 711901.71 picolinate-13C6 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA picolinate NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA phenylalanine-13C9 27750203.67 26483482.37 28744474.03 25177876.03 25877468.18 26505320.97 28119553.37 25729909.08 28314688.21 27624164.16 27338683.08 26561522.54 31349137.86 31538915.46 31209355.66 32699836.64 31567689.69 31604678.46 33751692.47 31732858.16 32006283.22 32162168.35 32740417.05 29839374.66 tryptophan-13C11 4603720.31 4064882.14 4217814.06 4569410.48 4686952.77 4388912.34 4999374.48 4554937.26 4827860.67 4828558.45 4840204.98 5268069.46 3286304.21 3806956.46 3833872.69 3660290.46 3181599.91 4086747.13 4551776.87 3942601.61 4028111.18 4316604.55 4245550.54 3936148.29 pyroglutamate-5-oxoproline 680297721.12 691159725.76 713900676.96 712726383.45 723310368.08 720958347.06 2414347724.31 2398441563.59 2511600182.99 2458266826.45 2350045707.34 2339694978.66 410193839.44 433112958.35 411473871.12 396326131.69 392015156.98 380231113.52 1275111820.56 1170295138.07 1119789536.85 1181187772.99 1147047771.44 1119122760.52 pyroglutamate-5-oxoproline-13C5 528909427.24 533929936.91 565785035.72 538113866.72 554281980.73 542238980.59 499626053.30 465723165.97 488900204.18 506153299.01 495751991.48 479227488.26 591212831.12 614493859.37 586938306.46 618927114.65 588910756.85 581687550.63 558022185.56 562079823.84 538329533.86 547510475.80 569028577.10 504875534.08 cys-gly-13C5 176475.96 NA NA 175586.41 NA NA 69208.31 NA NA NA NA 68183.64 NA NA 234280.49 NA 214899.40 100014.18 NA 153494.38 111966.08 NA NA NA cys-gly 2071735.10 1474275.29 1584950.52 2086911.25 2021441.64 2177776.68 2167784.69 846670.02 1419006.38 1737000.81 1624750.99 1260655.89 2435349.40 1998765.01 2060473.40 2245917.16 2344692.88 2059752.55 2210879.14 2221233.51 1655788.76 1380553.75 2014599.93 1626980.06 dimethylglycine 187462283.02 293236044.28 196904530.15 195578854.39 243613471.70 177756517.64 134434025.60 NA 186614869.61 131511247.33 193305931.54 98546433.36 292198799.14 311568338.50 245300222.32 257650129.88 206978811.25 176191130.75 293504017.72 238859431.75 170025751.38 211745635.88 185302307.91 104726190.27 pipecolate-13C6 19872488.57 19706223.19 19977645.84 19531035.56 21763039.38 20919812.59 21336959.17 18460484.68 20886426.79 20721922.37 19066587.87 19313947.17 23581413.84 23162801.00 22381216.12 20817956.74 20475889.67 20425429.53 23150663.76 21998952.64 20705711.84 20867200.50 23107691.41 20940242.30 pipecolate 6950368.61 3505789.47 3775287.04 5886829.22 2577473.30 4299628.67 3784478.40 2157251376.49 3043953.57 3471657.03 3941904.74 4247371.30 665827442.57 695604815.39 620258142.85 592472463.89 582341066.75 544478551.86 725087727.62 645087136.07 582597691.30 616643450.35 629141182.42 605003245.86 valine-13C 55245287.48 56766732.00 61068191.67 55982999.75 57375578.98 57093055.30 61949596.76 49820572.02 59108035.15 58696107.80 56205264.55 55851134.68 64731780.34 65383454.57 63572458.36 64868779.85 62936720.40 61386668.19 64893464.31 64019414.94 61144612.76 60551610.58 64855674.82 56976192.01 homocysteine-13C4 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA N6-acetyllysine-13C8 15855429.47 16003789.31 16748631.00 15504862.88 16083156.13 15189327.98 15412982.81 14776020.17 15187114.65 15752016.28 14658486.54 15081402.88 16168041.38 18762544.64 16867909.19 17275717.52 16595086.46 16492225.10 15930332.59 15802136.05 16521988.34 16289561.38 15515999.08 15070960.56 proline-13C 3592718296.81 3606767760.21 3864705060.74 3584917217.44 3734074944.19 3624147139.91 3807295641.70 3524671113.98 3677884646.02 3705433158.61 3545164374.59 3542590199.38 3993983249.24 4088461558.51 4022969141.56 4047901335.02 3905192972.05 3821545984.77 4032093839.90 3917146498.93 3827011669.51 3846189704.36 3981170270.46 3544935080.46 N6-acetyllysine 3312888.69 3125833.53 2366428.56 3437836.00 3537080.25 2907489.50 3939031.96 5633874.60 4302911.86 5031388.89 4233789.16 3269563.27 78195350.50 78029736.09 73669518.13 68739473.55 65339174.36 63057211.65 77954172.87 69933437.57 66356644.89 66237006.40 70071189.80 67602173.58 tyrosine-13C9 16555549.66 23780677.28 16688079.62 23510473.59 19976805.65 19291250.07 23025344.60 23929137.29 14439188.32 10495008.41 15010797.07 14884853.13 16567007.19 16056418.61 15113943.03 23411353.22 16904919.35 18012638.67 17367681.91 15614629.12 17724399.71 19388316.14 17687852.61 15731304.22 homocysteine 113932178.47 121421647.74 120022317.70 119773740.59 116080401.48 117011988.19 90832790.94 89839683.51 92091414.95 86216752.23 83502549.44 85686396.92 56240220.11 70036134.19 66108792.52 58499379.85 53980587.70 58674069.68 63418753.09 57187690.47 50690125.99 57766948.64 53624685.48 55503896.20 L-Alpha-aminobutyric-acid-13C4 17358859.93 16702322.49 18422235.82 17143531.81 17004318.93 17230687.11 18117847.23 15716938.26 17670689.48 17530136.64 17170786.04 16909481.53 17522632.25 17923833.15 18011337.99 17838494.16 16506801.28 16873058.49 18021420.03 17656599.37 16385103.12 16314807.16 17529547.18 15692699.89 L-Alpha-aminobutyric-acid-2ߕ_4 337684045.42 505642300.44 172217857.72 310781586.19 332936279.68 400450679.08 167230538.97 507691659.37 260079497.38 425691970.18 331351504.43 253118917.98 609997371.13 631207231.19 636672108.39 607895342.04 646081684.51 578975532.55 611846450.00 629421509.17 583314703.84 623076878.23 632554893.63 606609939.89 2-aminobutyrate 519834441.10 516528808.38 530214596.47 532137135.42 519825285.42 NA 522635038.92 512800666.60 527707244.24 NA 534130723.74 538895181.24 624436726.14 631207231.19 641656194.16 610921070.14 606670636.95 583852994.31 644166017.80 629421509.17 589483892.13 630121333.95 640416441.87 613052371.47 2-aminobutyrate-13C 17358859.93 17038503.46 18422235.82 17143531.81 17585865.70 17230687.11 18371220.84 16017560.27 17908139.73 17655855.93 17395010.27 16909481.53 17463604.34 17923833.15 18290087.61 18064039.83 16886119.44 16873058.49 18021420.03 17695780.64 16385103.12 16314807.16 17529547.18 15692699.89 sarcosine-13C3 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA sarcosine 2203939.44 436077.15 1387882.64 799656.46 2189550.31 NA 1422202.06 1513272.53 972390.05 1573244.94 352527.58 206748.95 36869513.38 38851330.57 35420178.81 34321493.87 35724903.61 32612184.68 40751813.12 36869814.03 34526188.95 35186100.18 36587416.83 34307148.56 mannose 128102.79 NA 104411.39 NA 184337.83 237229.55 NA NA 75185.38 148636.78 NA NA NA NA NA NA NA NA 80535.31 NA NA NA NA NA mannose-13C6 NA NA NA 57428.55 NA NA NA 159202.02 NA NA 98305.67 NA NA 260615.90 NA NA NA NA NA NA NA NA 106956.87 NA threonine-13C4 76894189.11 76414218.52 82389176.28 74658604.42 77236330.71 93177864.22 81342662.75 73555895.27 77926152.61 80420058.17 77665329.68 76463645.60 52647795.09 54380613.83 55267612.35 56169701.87 56642950.68 57465491.41 51096120.40 51025627.24 49797695.17 48988918.47 51536943.50 46175385.13 homocitrulline NA NA NA NA NA NA NA NA NA NA NA NA 22909063.26 24963240.88 24011807.62 21347810.18 23948997.35 21176590.92 17999477.38 24092081.78 22381029.29 22698509.67 25382053.35 24636581.31 homocitrulline-13C7 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA asparagine-13C4 28402574.22 25057247.71 27831193.20 26318696.10 27442738.79 27657884.19 32111102.69 28465080.46 31590391.06 31906702.01 31414022.43 30204993.09 30563666.68 31423197.49 29144884.22 32952303.86 32466527.47 30821640.69 32714899.74 33829670.28 33278668.82 33604813.70 33059107.71 30292250.95 gly-gly-13C 32949939.38 28354991.62 34789911.91 30838892.54 32298806.32 32438064.79 38419902.07 32353163.16 39937368.82 38135881.20 37070665.38 36299927.55 31870996.03 32040910.89 30782705.61 35426952.80 33815475.60 32364184.88 34222337.00 37549207.23 35717001.09 35245640.10 34076685.73 31434361.11 gly-gly 510461888.42 538454419.38 544405207.94 549896061.31 519501758.83 541530628.46 526281924.80 537221089.79 547526746.90 520012381.60 502037840.05 506531095.67 172460947.83 184974212.49 177476348.13 158688854.03 162956911.93 159532863.17 193886757.07 178445223.92 169602466.71 164811370.39 173652624.94 170480324.58 ascorbate 70185.13 57086.43 71880.35 54438.65 NA 95215.59 490770.54 392981.85 528651.12 451790.66 284780.25 334799.33 46612.75 NA NA NA NA NA 99523.40 NA 94866.56 88992.22 163770.52 NA ascorbate-13C 206026.12 NA NA 190075.48 241554.78 148324.13 213039.10 170601.00 NA 300387.77 NA 271964.24 249554.22 166502.11 295973.42 93078.37 159664.85 NA 239397.59 163756.79 NA 66513.18 214680.30 NA gamma-glutamyl-alanine NA NA NA NA NA NA NA NA NA NA NA NA 4315353.05 3390130.77 4095141.13 3994456.91 3864747.60 3558480.85 23235619.46 18968680.90 17678389.32 19617972.07 20109274.46 18855088.67 gamma-glutamyl-alanine-13C8 9623294.76 9274989.13 10395019.47 9263755.93 9505372.78 9256993.50 10846668.22 9874015.53 9840336.88 10287356.53 9431062.02 10092544.60 18469260.84 20000640.88 24381530.11 23261143.61 19422564.58 14294339.37 18802085.24 17744571.69 17186960.21 36773269.37 20055029.11 14988152.66 aspartate-13C4 812855042.83 796782968.15 812168920.15 794725634.68 812263870.94 796054794.95 781743496.76 757173848.06 769633202.28 944108898.39 764012683.55 770935302.62 608943587.72 624773048.17 623553431.10 644926754.92 633841715.38 658605640.18 619043903.00 657072713.90 628423336.90 645645107.71 663987743.04 594739123.36 itaconate-13C 808672.11 934930.65 1149890.90 1042117.63 1033205.46 1048617.57 1060440.62 875499.85 931255.76 959176.19 886818.23 845944.39 439583.60 443468.74 453290.98 523058.43 NA 538964.24 467526.94 568452.82 613746.47 593870.57 409303.15 425207.32 itaconic-acid 1350539.84 478923.39 570260.58 NA 439137.78 748877.18 685731.66 22636080.71 1752128.37 1191929.89 1589284.86 1405993.76 113819164.60 126340413.80 108203884.77 107114598.98 107931383.18 99314545.10 139693724.17 126100771.45 112305139.45 116680899.51 117584050.99 114099680.52 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name phenylalanine leucine lactate lactate-13C3 isoleucine isoleucine-13C6 methionine methionine-13C5 tryptophan valine proline-13C5 proline tyrosine carnitine carnitine-13C7 threonine histidine hydroxyproline hydroxyproline-13C5 alanine alanine-13C3 Glucose glutamine taurine-13C2-15N taurine asparagine serine glycine glycine-13C2 glutamate citrulline citrulline-13C6 aspartate cystine ornithine lysine arginine-13C6 arginine pyridoxal uracil-13C pyridoxal-13C8 2-hydroxybutyrate 2-hydroxybutyrate-13C4 biotin biotin-13C10 betaine betaine-13C5 thiamine thiamine-13C12 cytidine cytidine-13C9 trans-urocanate-13C6 xanthine-13C5 trans-urocanate xanthine a-aminobutyrate a-aminobutyrate-13C4 Fructose Fructose-13C6 dTMP dTMP-13C10 Threonine-13C histidine-13C6 creatine-13C4 creatine AMP-13C10 AMP carnosine carnosine-13C9 gsh gsh-13C10 glutamate-13C5 UMP-13C9 UMP choline choline-D9 IMP-13C10 IMP o-phosphoethanolamine-13C2 o-phosphoethanolamine glucose-1-phosphate-13C6 CMP-13C9 CMP glucose-1-phosphate argininosuccinate-13C10 argininosuccinate GMP GMP-13C10 creatinine acetylalanine acetylalanine-13C5 3-hydroxybutyrate 3-hydroxybutyrate-13C4 hypoxanthine hypoxanthine-13C5 acetylcarnitine-13C9 acetylcarnitine acetylglutamine acetylglutamine-13C7 p-aminobenzoate p-aminobenzoate-13C7 valine-13C5 glycerate-13C3 glycerate sorbitol-13C6 sorbitol allantoin allantoin-13C4 CoA glucose-13C6 CoA-13C21 NAD NAD-13C21 gaba-13C4 gaba Citrulline-13C phosphocholine phosphocholine-13C5 acetylaspartate acetylaspartate-13C6 ADP ADP-13C10 CDP-choline CDP-choline-13C14 cystine-13C6-15N2 myo-inositol-13C6 myo-inositol UDP UDP-13C9 UDP-glucose-13C15 UDP-glucose CDP CDP-13C9 gssg gssg-13C20 GDP-13C10 GDP methylthioadenosine-13C11 methylthioadenosine thymidine thymidine-13C10 acetylmethionine acetylmethionine-13C7 phenylacetylglutamine phenylacetylglutamine-13C13 pyridoxine pyridoxine-13C8 creatinine-D3 uridine uridine-13C9 deoxycytidine-13C9 deoxycytidine acetylglycine acetylglycine-13C4 SAH-13C14 methionine-sulfoxide-13C5 methionine-sulfoxide sah hypotaurine-13C2 hypotaurine acetylglutamate-13C7 acetylglutamate phosphocreatine-13C4 dATP dATP-13C10 phosphocreatine ribose-5-phosphate-13C5 ribose-5-phosphate ATP ATP-13C10 asymmetric-dimethylarginine folate-13C19 dCTP-13C9 folate dCTP asymmetric-dimethylarginine٨_1 UTP UTP-13C9 CTP CTP-13C9 trimethyllysine trimethyllysine-13C9 GTP-13C10 GTP lysine-13C6 Niacinamide niacinamide-13C6 Uracil uracil-13C4 pyruvate pyruvate-13C3 kynurenine-13C10 Kynurenine glutamine-13C5 serine-13C3 guanidinoacetate-13C3 fumarate-13C4 Guanidinoacetate Fumarate glutamate-13C glycerol-3-phosphate-13C3 Glycerol-3-phosphate succinate-13C4 Succinate DHAP-13C3 DHAP oxoglutarate-13C5 akg-13C Oxoglutarate cystine-13C2 akg malate-13C4 Malate NADP NADP-13C21 3-phosphoglycerate-13C3 glucose-6-phosphate-13C6 Glucose-6-phosphate 3-phosphoglycerate phosphoenolpyruvate-13C3 Phosphoenolpyruvate cis-aconitic-acid-13C6 Fructose-1-6-bisphosphate fructose-1,6-bisphosphate-13C6 cis-aconitic-acid citrate citrate-13C6 ornithine-13C5 Riboflavin riboflavin-13C17 Pantothenate pantothentate-13C9 leucine-13C6 3-hydroxyisobutyric_acid-13C4 3-hydroxyisobutyric-acid isoleucine-13C Inosine inosine-13C10 Orotate orotate-13C5 FAD-13C27 FAD uric-acid-13C5 Methionine_sulfoxide-13C Uric-acid Glycerophosphocholine glycerophosphocholine-13C8 beta-Alanine beta-alanine-13C3 Aminoadipate aminoadipate-13C6 2-hydroxyglutarate-13C5 UDP-GlcNAc 2-hydroxyglutarate UDP-GlcNAc-13C17 cystine-13C615N2 cysteic-acid-13C3 Cysteic-acid Cystathionine cystathionine-13C7 Phosphoserine phosphoserine-13C3 carbamoylaspartate-13C5 Carbamoylaspartate 3methyl2-oxopentanoic-acid 3methyl2-oxopentanoic-acid-13C 3-methyl-2-oxobutyrate 3-methyl-2-oxobutyrate-13C5 AKB-13C4 formyl-methionine-13C6 AKB formyl-methionine indolelactate AHB-13C4 AHB indolelactate-13C11 picolinate-13C6 picolinate phenylalanine-13C9 tryptophan-13C11 pyroglutamate-5-oxoproline pyroglutamate-5-oxoproline-13C5 cys-gly-13C5 cys-gly dimethylglycine pipecolate-13C6 pipecolate valine-13C homocysteine-13C4 N6-acetyllysine-13C8 proline-13C N6-acetyllysine tyrosine-13C9 homocysteine L-Alpha-aminobutyric-acid-13C4 L-Alpha-aminobutyric-acid-2ߕ_4 2-aminobutyrate 2-aminobutyrate-13C sarcosine-13C3 sarcosine mannose mannose-13C6 threonine-13C4 homocitrulline homocitrulline-13C7 asparagine-13C4 gly-gly-13C gly-gly ascorbate ascorbate-13C gamma-glutamyl-alanine gamma-glutamyl-alanine-13C8 aspartate-13C4 itaconate-13C itaconic-acid METABOLITES_END #END