#METABOLOMICS WORKBENCH boryana_ptrva_20210904_090220 DATATRACK_ID:2821 STUDY_ID:ST001974 ANALYSIS_ID:AN003222 PROJECT_ID:PR001255 VERSION 1 CREATED_ON September 17, 2021, 9:55 am #PROJECT PR:PROJECT_TITLE Gene-therapy enhances CSF’s anti-oxidative activity to mitigate chemotherapy PR:PROJECT_TITLE side effects PR:PROJECT_TYPE Anti-oxidative Metabolism Measurement in CSF of MTX-treated mice under gene PR:PROJECT_TYPE therapy by quantitative LC/MS method PR:PROJECT_SUMMARY In order to test the protective activity of SOD3 levels on the redox state of PR:PROJECT_SUMMARY the CSF of MTX-treated mice, targeted metabolomics on CSF was employed at PR:PROJECT_SUMMARY different timepoints after treatment, on mice of both sexes, at various levels PR:PROJECT_SUMMARY of impacted hSOD3 expression. PR:INSTITUTE Boston Childrens Hospital PR:DEPARTMENT Pathology PR:LABORATORY Naama Kanarek PR:LAST_NAME Petrova PR:FIRST_NAME Boryana PR:ADDRESS 300 Longwood Av, Boston, MA, 2115, USA PR:EMAIL boryana.petrova@childrens.harvard.edu PR:PHONE 6173557433 #STUDY ST:STUDY_TITLE Anti-oxidative metabolism measurement in mammalian cells and tissues by ST:STUDY_TITLE quantitative LC/MS method (I) ST:STUDY_SUMMARY Anti-oxidative metabolism measurement in mammalian cells and tissues by ST:STUDY_SUMMARY quantitative LC/MS method to establish baseline metabolism in mouse controls ST:STUDY_SUMMARY 0-48hrs in CSF and hippocampus. ST:INSTITUTE Boston Children's Hospital, Harvard Medical School ST:LAST_NAME Petrova ST:FIRST_NAME Boryana ST:ADDRESS 300 Longwood Ave ST:EMAIL boryana.petrova@childrens.harvard.edu ST:PHONE 6173557433 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENDER Male and female #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 - mouse CSF 1 Factor:male ctl RAW_FILE_NAME=20200124_QEF1_HILIC_CSF_timepoint_AJ15; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 2 Factor:male ctl RAW_FILE_NAME=20200124_QEF1_HILIC_CSF_timepoint_AJ16; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 3 Factor:male ctl RAW_FILE_NAME=20200124_QEF1_HILIC_CSF_timepoint_AJ17; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 4 Factor:female ctl RAW_FILE_NAME=20200124_QEF1_HILIC_CSF_timepoint_AJ18; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 5 Factor:female ctl RAW_FILE_NAME=20200124_QEF1_HILIC_CSF_timepoint_AJ19; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 6 Factor:female ctl RAW_FILE_NAME=20200124_QEF1_HILIC_CSF_timepoint_AJ20; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 7 Factor:male 4h RAW_FILE_NAME=20200124_QEF1_HILIC_CSF_timepoint_AJ21; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 8 Factor:male 4h RAW_FILE_NAME=20200124_QEF1_HILIC_CSF_timepoint_AJ22; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 9 Factor:male 4h RAW_FILE_NAME=20200124_QEF1_HILIC_CSF_timepoint_AJ23; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 10 Factor:male 4h RAW_FILE_NAME=20200124_QEF1_HILIC_CSF_timepoint_AJ24; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 11 Factor:female 4h RAW_FILE_NAME=20200124_QEF1_HILIC_CSF_timepoint_AJ25; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 12 Factor:female 4h RAW_FILE_NAME=20200124_QEF1_HILIC_CSF_timepoint_AJ26; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 13 Factor:female 4h RAW_FILE_NAME=20200124_QEF1_HILIC_CSF_timepoint_AJ27; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 14 Factor:female 4h RAW_FILE_NAME=20200124_QEF1_HILIC_CSF_timepoint_AJ28; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 15 Factor:male 24h RAW_FILE_NAME=20200124_QEF1_HILIC_CSF_timepoint_AJ29; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 16 Factor:male 24h RAW_FILE_NAME=20200124_QEF1_HILIC_CSF_timepoint_AJ30; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 17 Factor:male 24h RAW_FILE_NAME=20200124_QEF1_HILIC_CSF_timepoint_AJ31; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 18 Factor:male 24h RAW_FILE_NAME=20200124_QEF1_HILIC_CSF_timepoint_AJ32; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 19 Factor:female 24h RAW_FILE_NAME=20200124_QEF1_HILIC_CSF_timepoint_AJ33; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 20 Factor:female 24h RAW_FILE_NAME=20200124_QEF1_HILIC_CSF_timepoint_AJ34; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 21 Factor:female 24h RAW_FILE_NAME=20200124_QEF1_HILIC_CSF_timepoint_AJ35; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 22 Factor:female 24h RAW_FILE_NAME=20200124_QEF1_HILIC_CSF_timepoint_AJ36; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 23 Factor:male 48h RAW_FILE_NAME=20200124_QEF1_HILIC_CSF_timepoint_AJ37; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 24 Factor:male 48h RAW_FILE_NAME=20200124_QEF1_HILIC_CSF_timepoint_AJ38; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 25 Factor:male 48h RAW_FILE_NAME=20200124_QEF1_HILIC_CSF_timepoint_AJ39; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 26 Factor:male 48h RAW_FILE_NAME=20200124_QEF1_HILIC_CSF_timepoint_AJ40; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 27 Factor:female 48h RAW_FILE_NAME=20200124_QEF1_HILIC_CSF_timepoint_AJ41; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 28 Factor:female 48h RAW_FILE_NAME=20200124_QEF1_HILIC_CSF_timepoint_AJ42; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 29 Factor:female 48h RAW_FILE_NAME=20200124_QEF1_HILIC_CSF_timepoint_AJ43; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 30 Factor:female 48h RAW_FILE_NAME=20200124_QEF1_HILIC_CSF_timepoint_AJ44; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QCa Factor:- RAW_FILE_NAME=20200124_QEF1_HILIC_CSF_timepoint_AJ45_pool1x_a; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QCb Factor:- RAW_FILE_NAME=20200124_QEF1_HILIC_CSF_timepoint_AJ45_pool1x_b; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QCc Factor:- RAW_FILE_NAME=20200124_QEF1_HILIC_CSF_timepoint_AJ45_pool1x_c; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QCd Factor:- RAW_FILE_NAME=20200124_QEF1_HILIC_CSF_timepoint_AJ45_pool1x_d; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample Qce Factor:- RAW_FILE_NAME=20200124_QEF1_HILIC_CSF_timepoint_AJ45_pool1x_e; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/3 dilution Factor:- RAW_FILE_NAME=20200124_QEF1_HILIC_CSF_timepoint_AJ46_pool03x; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/10 dilution a Factor:- RAW_FILE_NAME=20200124_QEF1_HILIC_CSF_timepoint_AJ47_pool01x_a; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/10 dilution b Factor:- RAW_FILE_NAME=20200124_QEF1_HILIC_CSF_timepoint_AJ47_pool01x_b; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - blank end Factor:- RAW_FILE_NAME=20200124_QEF1_HILIC_CSF_timepoint_blank_end; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - blank start Factor:- RAW_FILE_NAME=20200124_QEF1_HILIC_CSF_timepoint_blank_start; other=-; other=-; chromatography=HILIC #COLLECTION CO:COLLECTION_SUMMARY All animal studies were performed under the protocol approved by the CO:COLLECTION_SUMMARY Institutional Animal Care and Use Committee (IACUC) of Boston Children’s CO:COLLECTION_SUMMARY Hospital (BCH). CD-1 mice (timed pregnant and 6-8 weeks) and Sprague Dawley rats CO:COLLECTION_SUMMARY (6-8 weeks) were purchased (Charles River Laboratories). Male and female animals CO:COLLECTION_SUMMARY were used equally for all studies. All animals were housed in a 12h light-dark CO:COLLECTION_SUMMARY cycle with ad libitum access to food and water. CSF was collected from the CO:COLLECTION_SUMMARY cisterna magna and centrifuged at 10,000g for 10 min. at 4 °C to remove any CO:COLLECTION_SUMMARY tissue debris (38). CSF samples were flash frozen and stored at −80°C until CO:COLLECTION_SUMMARY use. CO:SAMPLE_TYPE CSF #TREATMENT TR:TREATMENT_SUMMARY Control CSF + buffers from Study Design #SAMPLEPREP SP:SAMPLEPREP_SUMMARY For characterization by mass spectrometry, CSF was acquired 4h, 24h, and 48h SP:SAMPLEPREP_SUMMARY following a single 75 mg/kg MTX injection from 6-8 mice and flash frozen for SP:SAMPLEPREP_SUMMARY further analysis. Per condition, 3 μl of CSF were extracted by brief sonication SP:SAMPLEPREP_SUMMARY in 240 μl 100% methanol, supplemented with isotopically labeled internal SP:SAMPLEPREP_SUMMARY standards (17 amino acids and reduced glutathione, Cambridge Isotope SP:SAMPLEPREP_SUMMARY Laboratories, MSK-A2-1.2 and CNLM-6245-10) and 60 μl 20 mM Ellman’s reagent SP:SAMPLEPREP_SUMMARY in water (Sigma-Aldrich, D8130). After centrifugation for 10min. at maximum SP:SAMPLEPREP_SUMMARY speed on a benchtop centrifuge (Eppendorf) the cleared supernatant was dried SP:SAMPLEPREP_SUMMARY using a nitrogen dryer and reconstituted in 30 µl water by brief sonication. SP:SAMPLEPREP_SUMMARY Extracted metabolites were spun again and cleared supernatant was transferred in SP:SAMPLEPREP_SUMMARY LC-MS microvials. A small amount of each sample was pooled and serially diluted SP:SAMPLEPREP_SUMMARY 3 and 10-fold to be used as quality controls throughout the batch run. SP:SAMPLEPREP_SUMMARY Two microliters (equivalent to 0.2 ul of CSF) of reconstituted sample were SP:SAMPLEPREP_SUMMARY injected into a ZIC-pHILIC 150 × 2.1 mm (5 µm particle size) column SP:SAMPLEPREP_SUMMARY (EMD Millipore) operated on a Dionex UltiMate 3000 UPLC system (Thermo Fisher SP:SAMPLEPREP_SUMMARY Scientific). Chromatographic separation was achieved using the following SP:SAMPLEPREP_SUMMARY conditions: buffer A was acetonitrile; buffer B was 20 mM ammonium carbonate, SP:SAMPLEPREP_SUMMARY 0.1% ammonium hydroxide. Gradient conditions were: linear gradient from 20% to SP:SAMPLEPREP_SUMMARY 80% B; 20–20.5 min: from 80% to 20% B; 20.5–28 min: hold at 20% B. The SP:SAMPLEPREP_SUMMARY column oven and autosampler tray were held at 25 °C and 4 °C, SP:SAMPLEPREP_SUMMARY respectively. The MS data acquisition was on a QExactive benchtop orbitrap mass SP:SAMPLEPREP_SUMMARY spectrometer equipped with an Ion Max source and a HESI II probe and was SP:SAMPLEPREP_SUMMARY performed in a range of m/z= 70–1000, with the resolution set at 70,000, the SP:SAMPLEPREP_SUMMARY AGC target at 1x106, and the maximum injection time (Max IT) at 20 msec. For SP:SAMPLEPREP_SUMMARY tSIM scans, the resolution was set at 70,000, the AGC target was 1x105, and the SP:SAMPLEPREP_SUMMARY max IT was 100 msec. Relative quantitation of polar metabolites was performed SP:SAMPLEPREP_SUMMARY with TraceFinder 4.1 (Thermo Fisher Scientific) using a 5 ppm mass tolerance and SP:SAMPLEPREP_SUMMARY referencing an in-house library of chemical standards. Pooled samples and SP:SAMPLEPREP_SUMMARY fractional dilutions were prepared as quality controls and only those SP:SAMPLEPREP_SUMMARY metabolites were taken for further analysis, for which the correlation between SP:SAMPLEPREP_SUMMARY the dilution factor and the peak area was >0.95 (high confidence metabolites). SP:SAMPLEPREP_SUMMARY Normalization for biological material amounts was based on the total integrated SP:SAMPLEPREP_SUMMARY peak area values of high-confidence metabolites within an experimental batch SP:SAMPLEPREP_SUMMARY after normalizing to the averaged factor from all mean-centered chromatographic SP:SAMPLEPREP_SUMMARY peak areas of isotopically labeled amino acids internal standards (Cambridge SP:SAMPLEPREP_SUMMARY Isotope Laboratories). The data were Log transformed and Pareto scaled for SP:SAMPLEPREP_SUMMARY MetaboAnalyst-based statistical or pathway analysis (41). We profiled 200 SP:SAMPLEPREP_SUMMARY metabolites, 85 of which were detected in CSF and passed our quality control SP:SAMPLEPREP_SUMMARY protocol. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Q Exactive Orbitrap CH:COLUMN_NAME EMD Millipore ZIC-HILIC (100 x 2.1 mm, 3.5 um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Exactive Plus Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS Xcalibur + Tracefinder #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS ppm MS_METABOLITE_DATA_START Samples mouse CSF 1 mouse CSF 2 mouse CSF 3 mouse CSF 4 mouse CSF 5 mouse CSF 6 mouse CSF 7 mouse CSF 8 mouse CSF 9 mouse CSF 10 mouse CSF 11 mouse CSF 12 mouse CSF 13 mouse CSF 14 mouse CSF 15 mouse CSF 16 mouse CSF 17 mouse CSF 18 mouse CSF 19 mouse CSF 20 mouse CSF 21 mouse CSF 22 mouse CSF 23 mouse CSF 24 mouse CSF 25 mouse CSF 26 mouse CSF 27 mouse CSF 28 mouse CSF 29 mouse CSF 30 pooled sample QCa pooled sample QCb pooled sample QCc pooled sample QCd pooled sample Qce pooled sample QC 1/3 dilution pooled sample QC 1/10 dilution a pooled sample QC 1/10 dilution b blank end blank start Factors Factor:male ctl Factor:male ctl Factor:male ctl Factor:female ctl Factor:female ctl Factor:female ctl Factor:male 4h Factor:male 4h Factor:male 4h Factor:male 4h Factor:female 4h Factor:female 4h Factor:female 4h Factor:female 4h Factor:male 24h Factor:male 24h Factor:male 24h Factor:male 24h Factor:female 24h Factor:female 24h Factor:female 24h Factor:female 24h Factor:male 48h Factor:male 48h Factor:male 48h Factor:male 48h Factor:female 48h Factor:female 48h Factor:female 48h Factor:female 48h Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- palmitate 10216764.85 NF NF NF NF 9426571.12 NF 7774781.76 33449209.37 NF NF NF NF 22414192.16 12514622.25 29084600.71 7450228.71 12814135.62 552292355.84 NF 15987719.92 NF 8839428.22 10086475.47 NF NF NF 6141457.24 6041315.23 NF 12773857.39 16952100.39 9618905.36 7805124.03 40821149.53 16007502.10 NF 18595269.32 17143381.13 NF alpha-lipoic_acid_unc NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF N-acetylphenylalanine NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF 3-methyl-2-oxopentanoic_acid NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF methylthioadenosine NF NF 87796.67 NF NF NF NF NF NF NF 26754.08 35327.93 87300.63 NF 334359.77 82602.49 NF NF 753575.95 105330.00 NF 81438.96 NF 153534.41 NF NF NF NF NF NF NF NF 214492.08 156738.00 402202.02 NF NF NF 586247.43 229528.26 3-methyl-2-oxobutyrate NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF N-acetylmethionine NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF phenylacetyl_glutamine NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF 200898.99 NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF acetylmethionine NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF kynurenic_acid_unc NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF nicotinamide 147462615.05 90196157.53 125232245.57 57762189.82 60405907.01 53471122.71 106160984.01 91252775.43 135472844.85 101668267.23 113332985.59 84036344.12 59616886.96 36972668.95 54206883.06 54103229.50 12632513.16 17293446.72 38865256.04 16008363.02 48953639.13 40451434.79 73681077.28 100379718.34 63951933.14 52398771.63 51905266.62 68170852.08 43646684.19 52440565.43 59014941.89 59674462.48 73356495.27 59752993.71 92429908.61 34873122.58 7017233.91 10160677.09 NF NF niacinamide 150229518.77 92056749.56 129095840.77 60484262.77 62644397.52 56582960.47 111770319.05 92587593.26 139202038.24 106195586.32 116058833.90 88287577.80 63088039.27 38637813.77 54948808.23 57280483.18 14765793.31 18679084.55 39798100.27 16546117.79 51004804.58 42522488.43 77990648.21 102794346.98 66577434.74 54596758.97 53823334.30 70019208.97 46005059.10 55539434.05 60737472.49 62791551.49 77660971.31 62470720.78 96568337.28 36415827.88 8055259.06 10448038.32 NF NF C5_carnitines 3051882.93 1870243.47 2375667.17 1045398.71 1030932.48 1114892.13 842617.85 1295042.59 1380949.54 1073120.35 1478737.53 1171539.94 1399066.36 607424.60 2673057.48 1920183.17 1135751.29 871981.94 1933947.22 1190169.87 1357500.61 1655362.35 1154341.85 1587757.71 941540.58 962528.82 601342.90 964078.39 908531.17 1195222.93 1529945.88 1053684.65 1438295.38 1374370.06 1821166.59 860370.46 NF NF NF NF thymidine NF NF 94219.37 NF 122741.73 NF NF NF NF NF NF NF NF NF NF NF 101854.34 86942.14 NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF 56778.35 59862.39 formyl_methionine NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF 2-oxobutyric_acid NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF butyryl_carnitine 1805325.01 1675449.40 5059413.87 2245447.46 2513237.83 3065175.28 2210863.81 1147887.43 2777730.00 1957710.95 2103986.88 2253517.45 2613264.07 1265105.22 6005818.58 5456515.85 1942802.65 1639826.82 3380307.22 2622560.74 2179289.19 3521077.88 1805670.30 3703101.94 1804211.24 1569891.46 1337659.44 2066448.14 1387647.75 3103106.89 2173276.57 1933735.89 2710737.57 2998643.53 4007292.80 1438635.90 NF 532079.62 NF NF piridoxine NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF riboflavin NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF pyridoxal 574989.80 NF 527104.11 1461940.60 1343275.73 1028422.60 1041993.79 497074.04 NF NF 1561242.49 1887493.38 1674222.93 NF 1349101.04 1224673.21 579570.82 838726.90 1528287.15 688786.09 1297884.96 1442227.23 NF 583042.56 1150641.36 564556.60 959148.69 901607.46 902744.40 1067912.84 NF 736075.85 1073335.97 1024501.19 1407317.98 NF NF NF NF NF indolelactate NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF uracil NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF adenosine_unc 372218359.18 227590864.26 310028362.27 388366494.13 391342112.26 213978066.53 353114420.69 196868546.22 311318864.94 394851693.68 399077215.75 397170114.81 470379970.50 246464853.83 189192255.65 328257060.54 276729726.10 280843259.50 436784707.45 141148211.43 450549706.48 422780702.01 242563358.60 315491224.36 363085996.63 328676516.48 257041453.85 211148923.07 256536580.65 358089861.19 272207146.84 289300496.36 340964334.75 282962844.36 438123510.87 181944107.16 51001226.60 74633231.76 8611275.94 5021219.66 2-hydroxybutyric_acid NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF nicotinic_acid NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF N-acetylcysteine NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF pyruvate NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF acetoacetate NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF picolinate NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF pantothenate 31643768.40 20945650.54 35413396.95 71740038.71 71375458.17 78864271.97 42730495.13 36035687.32 37613824.76 43760705.11 148586493.72 96854842.77 146385784.53 93120663.06 52549388.33 37059155.37 37141417.99 31931575.57 107323952.04 62110550.71 96268148.44 86498338.84 28782346.42 36607723.83 36061400.37 33798667.06 87964615.01 77207811.54 88417602.95 112718401.53 54846275.79 58725313.01 67305669.20 58785130.81 88843557.87 45783395.82 8620454.94 13401497.11 NF NF adenine 23014267.73 12061160.48 28564317.02 29618881.70 21490695.84 18802595.11 23640766.01 NF 18687792.77 17443973.99 18540427.91 23620938.01 28846238.02 6520733.45 35658830.59 32602742.72 14472618.77 13515116.33 35383196.94 10422259.10 29302783.58 31844456.72 12839564.59 33077449.37 26173701.50 19251220.01 14665491.61 15146663.56 12405431.55 24180764.86 17356420.86 17190934.90 21998820.97 19728780.15 34229177.81 24182369.41 4707016.41 6795380.64 1195504.54 2501063.00 biotin NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF 303001.12 346653.07 NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF acetylalanine NF NF 112242.15 NF NF NF NF NF NF NF NF NF NF 93791.29 NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF 272870.46 NF NF NF NF NF 51005.55 NF NF NF propionylcarnitine 1500406.11 955401.40 3302512.54 1759688.79 1585384.62 1929650.37 1158692.70 831724.06 1368486.39 1006339.28 1500049.20 1463771.05 2331470.78 554599.30 5088356.43 4336284.07 1614778.56 1068089.27 2818717.78 2198335.08 2110133.76 2823960.08 1539440.66 3187628.84 1724274.26 1304053.25 1233120.77 1659225.80 700289.36 2438057.76 1270102.30 1554895.27 2497477.03 1788811.67 2941043.00 1562739.63 NF 279502.80 NF NF creatinine 27233708.15 16763892.45 14901124.89 44972096.79 40556055.45 31017542.82 41697384.47 38646571.57 30629128.33 40981977.23 29753221.16 41857557.85 29592555.31 23718476.64 28784685.49 44342248.74 21540925.56 18176675.15 43956115.57 33381954.77 40859257.40 45100825.01 22432447.87 42881584.43 18758616.67 22800837.12 27028947.40 16132197.23 19707136.54 19680806.37 24747322.78 27753776.34 32196760.66 27505243.66 43507003.02 21219684.51 3789132.11 6072792.02 NF NF cysteine_13C3_15N1 NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF cysteine_unc NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF uridine 9238408.35 9018721.64 16783278.70 10935720.21 9418976.33 8087407.49 10268035.61 5072541.46 11047555.42 10386248.78 7895205.43 10559998.78 7936711.33 6374076.94 10739540.26 15939633.72 10618099.25 10722391.52 12502401.68 4894335.47 13150336.71 15166532.77 8267544.03 10816613.39 9114747.55 7747463.00 10442166.57 10321286.06 7657357.86 8125507.40 9817670.68 10484568.27 10988634.87 10332043.15 9360753.32 4460350.96 1368698.18 1892040.47 223730.34 NF phenylalanine 125980289.18 73628213.58 121550189.11 111133876.47 103289829.24 72280602.45 92826335.94 95675815.27 89722211.06 102238369.97 124171143.66 121224680.84 145618260.36 70106126.39 162731059.20 162214478.65 81115495.13 82008989.37 211710396.44 81949800.84 125536034.23 123192432.69 81918854.92 107777422.49 78962788.30 75796732.34 77552410.77 86265572.95 84750405.40 119509394.23 88855599.73 89152999.10 110533412.25 91128123.91 144731974.90 53182543.20 8674711.21 10842108.91 NF NF phenylalanine-13C9-15N 360365576.40 238499343.29 286211471.35 325626815.31 320221159.57 296795143.61 324590345.91 339470929.01 274270092.44 284711167.17 392657943.28 354370957.37 392758176.37 252645557.77 358312661.23 311092302.73 269373997.61 267972664.69 318226801.93 298604417.21 322807246.28 312788766.93 299034496.45 370371843.26 294285394.10 294628146.67 256077289.83 254961462.90 283557178.14 347444528.44 262415815.49 271208791.91 333497808.06 269386799.94 436095537.24 156528624.28 22786422.72 28635449.96 0.00 NF 3-hydroxybutyrate 17573324.66 15897114.16 18530279.47 16539577.58 15381081.38 10097635.10 11533602.78 13293645.30 13420482.36 14700389.73 11696628.62 9694437.99 14871704.60 15769781.11 12687917.56 22300220.23 18516051.78 17555918.78 14214083.18 9922960.43 11768832.59 16436253.04 12558407.13 10583807.94 10764771.59 11106503.13 17089407.86 15191527.51 25517083.54 16791200.34 17050664.99 16882144.18 13285035.75 8552716.83 13814389.31 5938939.57 NF 4266121.05 NF NF dCytidine 782917.26 656267.69 999708.86 723019.68 816815.53 462150.59 748287.35 614176.11 683192.42 666265.19 610627.39 784773.92 797340.19 687545.58 790614.90 649978.43 382636.26 433640.50 1140450.90 244645.47 534893.77 687629.06 442804.99 556845.53 502816.65 351889.33 582774.76 399136.14 322463.41 471280.95 NF 533771.06 715739.78 556961.50 755627.67 430407.37 NF NF 1924418.27 NF hypoxanthine 390968087.51 306547245.90 691133835.26 501920873.14 474727198.88 400913528.19 445585746.88 132786274.23 415922256.68 378253038.68 336315697.36 501296720.00 569044743.73 168221647.98 660024178.58 841118940.41 363823369.14 396847797.11 593120146.31 172990526.48 618887734.57 807828238.77 232114669.61 709142848.74 478070936.21 365661369.62 439232364.84 494289293.31 250487992.13 561243039.91 397426727.01 433133364.90 508318151.74 413876668.82 534308148.55 252549434.39 56079143.58 79382849.08 1315253.69 1388542.76 cAMP_unc 1123174.82 762033.99 2348226.20 1895339.62 1227772.66 1184266.95 2019217.44 604699.93 1473672.56 1685197.70 1485387.08 2005444.87 1537771.62 829479.71 160225.49 1851787.74 567686.27 820014.52 1710973.45 NF 1531566.37 3239622.33 690309.35 1455508.42 1744853.76 1800191.57 1545673.45 1192194.71 1027330.79 1759965.79 1074177.30 1417475.28 1557127.12 1322351.64 1585889.40 638104.98 61816.28 71039.87 NF NF lactate 2056510295.52 1816417490.44 3022422935.65 2072678780.90 2270135766.81 1533239659.92 1999314946.50 1089410744.45 2303365033.38 2182533396.87 1619864744.70 1841579587.15 1982583291.70 1405071100.72 2516634270.49 3500328070.45 1914411844.99 2181474935.11 2270198079.60 1233070406.99 2337382842.53 2961298794.84 1697131916.00 2716266986.52 2158707794.03 1800549978.83 2079602462.96 2266912563.38 1591286935.95 2075002046.02 1846455024.00 2054563416.21 2103503027.74 2005171000.13 2057974764.10 767900048.87 265001833.63 298137075.92 NF NF kynurenine NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF leucine 53621999.30 30633136.84 51964031.26 38581563.81 40250088.59 24685380.12 35648819.24 29443430.68 33826326.85 36932628.77 49707268.43 43044889.45 58066349.12 24514634.45 50088066.22 55599465.91 30021345.30 29039593.97 90921052.20 21383977.57 35528331.51 55006281.27 33847702.63 43283781.38 25820569.91 22106952.72 32973254.52 30961641.31 32663251.29 41979248.09 36672653.92 31574856.35 37711629.96 27396971.04 54057786.43 13840403.19 3690696.85 3479716.31 NF NF leucine_13C6-15N 138693956.58 96005279.57 118199407.41 123410644.68 126572064.22 105909445.83 122053196.21 111248973.96 93202378.46 91517227.31 148291789.10 145431420.65 172384503.17 101594076.86 132230705.20 114350445.88 107403180.72 100260184.72 134324042.07 97305605.08 116534713.84 122566781.33 107502448.33 136469408.19 101796441.12 91431053.59 96746217.67 92367537.56 118306733.87 130641056.58 109792803.08 95008044.84 121281783.89 84516148.76 182338543.23 45403074.58 8184263.29 10345280.56 NF NF acetyl-glycine NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF cytosine_unc 4543405.79 3008458.80 6329660.97 4415216.43 4218242.97 3140884.80 4607925.42 4076847.19 3832055.60 3362549.53 4691886.83 4196106.73 5046478.16 2115443.48 5197566.67 4582016.10 3132199.97 3031415.40 4847699.42 2189176.73 4460888.51 3434282.81 2733457.91 3785254.06 2882716.45 2968915.98 2466689.18 2598039.59 2142396.61 3769308.62 3766391.35 3693518.03 4019297.67 3403052.08 5376270.79 2274977.33 NF 578324.08 8725226.07 6285281.31 acetylcarnitine 29779154.22 23345181.60 93375467.32 33653741.40 31905522.58 49298739.93 37331535.84 23430571.06 40968115.21 26228709.55 37013010.04 35884802.78 40275314.80 12765224.65 111841208.97 67538777.49 28877897.16 22150274.16 61310667.43 70911713.88 39577867.18 47350107.87 35989030.58 82989662.78 31371205.43 29808578.35 23183159.37 33314755.88 17783585.56 43892721.34 27727371.23 30389359.99 52709193.52 45353854.01 65255607.70 24426647.94 3892344.99 6548919.02 NF NF 3-hydroxyisobutyric_acid_unc NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF inosine 67210691.19 51074085.84 121982227.72 77373371.69 69790436.26 58614817.49 66854672.39 20485615.48 76559534.20 56145295.29 56098666.87 78439450.42 78349537.94 23359366.14 140614619.84 124615761.37 62818373.59 79133287.00 87207669.22 50791624.45 105108299.95 103928352.31 48771523.01 121599071.24 75204269.02 59533978.15 69095939.34 72799507.18 37048559.81 92496061.31 61335344.27 67764150.90 81832736.43 71327050.02 93029017.16 31835261.14 6274474.16 9366902.84 NF NF isoleucine 25066696.20 16546354.82 27747150.47 21390025.45 19374018.46 15409019.54 18588257.53 19570248.68 17037818.26 13742913.91 22920667.81 24712272.89 24268405.60 12638826.78 28269169.43 32272460.21 17372065.35 17306265.31 54518930.03 13437689.28 16342932.90 27456260.47 13909519.08 22850033.79 14729741.09 13992138.46 15900464.90 17036847.14 15586985.79 21310122.91 18175025.22 16517052.77 22162643.79 12917646.61 30137092.46 7483624.33 2874338.65 1552317.17 NF NF isoleucine_13C6-15N 167998967.18 108988120.08 124567513.27 124298593.95 137194960.83 128469637.58 136555233.05 144685497.68 106828394.76 100980594.17 187927412.18 153004275.90 167849331.54 106201119.49 156177483.82 132616494.50 109949286.56 116809165.39 163313585.31 114178774.86 135555660.10 149127529.82 111567852.15 163969387.22 121173285.93 110799692.42 105514867.04 106380351.10 124662679.47 160222399.02 115348690.59 105969798.92 133228256.25 96366656.76 207433674.65 46873147.87 9040234.38 9353905.44 NF NF betaine 58996686.38 31312302.22 43412845.64 57710726.46 51516649.97 60021326.31 59709403.08 57740788.03 40095891.34 85414864.99 67469993.42 64244495.79 80358172.22 36474556.96 90630269.05 75438542.25 37816115.99 24150449.32 466672884.77 62251659.49 51612456.98 64694363.51 55702229.28 102010767.84 60687526.68 55222427.14 41164575.13 38491683.29 25319361.40 64295537.07 34836555.23 40212300.92 74949357.18 62050494.57 98683620.66 36084172.18 NF 16315434.88 18091070.71 NF orotate 1117036.76 502076.85 608329.04 803275.82 807350.14 406352.06 644210.71 764588.65 866707.04 755823.45 1223203.99 1307196.34 913585.37 462045.79 970163.52 886421.15 663522.15 714998.03 1238957.68 572038.31 933111.60 629632.73 868636.54 604536.95 698776.39 588420.76 473096.68 452645.03 423318.44 592871.29 535280.46 666124.86 863945.97 831285.66 799026.53 734888.50 NF NF NF NF methionine_13C6-15N NF 16305524.92 115568575.80 NF NF NF 0.00 NF NF NF NF NF NF 71752458.61 NF NF 2618452.80 129236.39 NF NF NF 19184.46 NF NF NF NF 260623.11 5982706.29 34367448.41 NF 129202740.95 566486.40 0.00 NF NF NF 10595234.29 NF NF NF methionine 92512268.50 53870241.42 84953226.61 84133466.55 91547529.94 57140625.51 68715936.32 100335407.24 72246507.86 73400662.72 116244283.97 119292130.54 120888716.70 70709233.28 121460356.11 110143172.98 55778825.38 76182921.68 170483141.08 61111767.35 95140485.29 135412628.91 70152280.13 111699903.47 85374893.63 77645497.25 74481291.43 67397814.84 72406487.14 94386426.16 76494257.21 70060851.02 89824018.01 66918329.38 134860914.73 36210424.86 6376121.99 7940142.32 NF NF tryptophan 29342966.73 16119998.94 28532562.06 28211209.64 28873269.46 20543523.87 17021751.57 16736617.39 19593627.51 22517229.22 37074088.92 30244100.30 40306282.66 20773578.95 42076146.49 35357062.88 20877672.38 21618556.87 58614725.90 23683713.42 35250280.19 35265141.07 18042051.29 22527672.25 16022615.23 15692356.44 20443179.49 23113962.62 26549545.28 34378572.89 20905361.62 22094258.26 27980461.36 22026191.49 36010666.61 8779495.32 1611715.57 1876839.34 NF NF p-aminobenzoate NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF N-acetylglutamine 22899950.00 11598151.76 15757034.88 14876624.35 11416889.21 12273552.28 20162844.84 21025950.99 20083728.85 14590040.38 24885502.30 23472975.79 27883766.09 12889606.53 15800028.46 29267406.24 18430526.28 11868290.41 32258622.08 16613678.79 29026139.03 21788339.35 17382777.66 26445166.36 12676430.94 24297746.41 13469194.49 8666025.35 12983939.16 12764339.42 12044285.11 14711476.50 21998102.57 19457509.00 26424780.18 9327848.10 1092858.23 2494015.57 NF NF acetylserine 4642205.44 3041877.82 3558209.88 3746612.19 3731023.46 2471013.01 3226799.40 3858560.30 4788994.64 4821113.64 4137759.79 4107777.05 3994993.47 3474591.64 3753610.06 4631202.48 3830271.60 3385594.64 7186401.76 4618546.60 4788446.29 4915463.64 4331630.77 4218725.35 3522551.17 3613108.68 2880191.90 2679259.13 3152162.39 3069288.53 3378968.86 3260819.12 4781288.15 3561205.98 4423566.31 2254948.98 NF 690271.18 NF NF cytidine 2578887.72 2265804.66 4598546.45 2551493.97 3294023.22 2562564.83 3043898.03 1550697.12 3271006.77 3146243.41 2524255.30 3206137.20 2915561.51 2269848.52 3137521.40 4460903.68 2956975.37 3009644.88 3715813.45 1803184.86 3961259.98 4083867.96 2208062.70 2866385.07 2730616.54 2391722.39 2653917.66 2825915.12 1958712.76 2803921.06 2474976.61 2671257.17 2934869.29 3105262.26 2952255.40 983178.27 272784.09 381491.10 NF NF trans-urocanate 48135172.64 10006680.29 2982074.64 1520504.67 2632563.49 3069090.29 7242373.27 3877308.56 3473275.44 10889624.60 2844081.98 3480917.23 3243017.23 6268419.37 5948249.03 2737498.60 2384587.00 2216419.72 770593219.40 16134458.11 2722674.43 75068184.56 7104663.70 4443625.09 5816431.64 3920561.27 4044322.36 2132328.07 4409768.62 4115121.84 5924872.61 6179813.31 8408627.51 6584152.51 11808862.83 4052476.16 2111448.05 1199197.86 NF NF thiamine 127046.12 43251.49 190971.00 NF 22722.71 107775.99 21501.47 NF 120151.48 84712.68 29082.89 85409.59 54607.32 61944.08 18359.33 149041.49 17992.32 90521.99 76069.59 NF 184279.08 159334.16 68447.71 27980.12 66783.85 NF 72681.49 80561.38 57642.73 68281.42 NF 31191.14 106896.90 70710.46 23894.56 NF NF NF NF NF S-methylcysteineunc NF NF NF NF NF NF NF NF NF NF NF 41130.93 NF NF NF NF NF NF NF NF NF NF NF NF NF NF 22745.66 NF NF NF NF NF NF NF NF NF NF NF NF NF cysteine-glycine NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF dimethylglicine NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF guanine_unc 16293098.28 12969950.55 28458978.78 30897939.04 31255960.63 25983855.30 23207076.59 8382085.57 9809281.60 24431943.45 16415283.31 20183480.14 33914185.39 13643746.73 15026341.51 15681964.67 10627756.88 7410933.53 26994851.60 4273406.93 8409354.38 32805318.11 6278908.67 9206749.72 19243341.44 18681516.32 9617734.09 7865229.67 5423567.15 5074997.91 12748983.97 14148375.25 17226233.94 15853116.91 21545814.07 7926053.03 1594644.26 2278870.37 NF 2810887.97 pseudouridine_unc 1421807.97 1246634.49 1924092.46 1631064.01 1820250.84 1066468.91 2083971.33 1686887.18 1928975.29 1798682.06 2100639.17 1736715.29 1353264.75 1750921.78 1103332.36 1644760.68 1547594.95 1371550.75 1461325.59 1141396.60 2525778.04 1730532.96 1238191.58 1189147.09 1259399.55 951033.51 1194254.44 1241359.45 1160348.55 1362794.00 1289428.24 1500416.22 1502526.42 1665070.64 1703781.95 652805.64 226005.18 280559.51 102525.86 41954.42 pipecolate NF NF 5426224.11 NF NF NF NF NF NF NF NF NF NF NF 3663324.55 4248628.85 NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF 3600778.30 NF NF NF NF NF valine 24030961.56 16978880.89 26952640.94 20286196.33 21127691.41 17374687.30 23135623.37 18783261.23 20300298.24 15780601.85 24987156.47 26228623.34 22606345.41 14198984.32 31832579.05 30325364.64 15509439.62 15523589.56 59443054.96 13081332.56 18106952.44 27790855.61 21294034.61 25466005.00 16803429.53 16694280.69 19824840.61 15795800.96 17842878.46 22725227.25 20300246.02 17279994.77 19578732.58 19613508.98 29375032.07 9909778.38 NF NF NF NF valine-13C5-15N 53235021.93 42123288.70 46657571.94 44830133.78 46370225.91 40524535.85 44812076.17 46163764.23 35828621.76 34373710.74 55388055.28 50513666.12 56231318.47 39649847.46 52934491.83 47449752.55 39645345.02 39395416.05 56934013.90 33663801.72 45419494.29 50659941.85 41823333.51 52778081.75 40790741.85 38868743.14 38933733.46 36770354.17 42696375.37 52512384.46 41071009.09 35810316.44 44699437.95 35127667.51 63780022.72 16030938.26 3153937.73 3539122.25 6170.78 NF xanthine 804476.42 550367.50 1401551.81 1260226.25 1059071.60 902603.98 846950.40 134783.84 597347.84 880710.63 673172.27 967165.91 1185710.39 122543.34 803720.42 1318343.91 518258.27 532141.06 1232901.39 149792.20 833550.68 1384698.32 215828.59 969275.82 780541.30 662809.91 474805.11 569993.59 181393.12 551720.63 364361.82 637990.68 957763.75 782738.70 1034161.84 271603.03 NF NF NF NF guanosine 13664972.24 10637058.48 23108790.41 17007868.14 15561950.23 11524696.35 12273160.83 5073137.57 12330369.06 12303878.40 10456338.40 15972485.90 16524108.90 5901481.14 18614131.31 22652351.95 11783881.05 12706436.32 20286899.71 6736479.40 18652849.50 19894830.09 7713828.81 18530456.50 13543410.33 12132734.23 13350393.60 12491933.01 7378315.83 16375983.52 10888357.54 11863674.09 14042091.34 12469132.61 17938973.08 4040187.22 697839.88 1009828.16 629575.03 706100.81 dihydroorotate_unc NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF proline_13C5-15N 267999767.59 174704897.87 200677324.24 240634382.52 219669174.77 210380803.22 180900785.19 262267029.29 178630557.23 226146095.12 141429753.33 265314876.35 302327947.90 194366272.31 279251616.32 240380083.38 196678032.64 195218606.71 329166432.31 234146554.09 251615853.62 247962027.18 239089582.53 284343691.78 211858097.47 231574874.17 166852259.83 160919055.90 181029705.88 256325419.21 172522277.44 185416901.71 236283133.12 205046009.75 352302538.77 105434587.44 14794494.38 23597128.52 NF NF FAD NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF proline 21622646.19 10724336.77 21706496.33 12134205.70 14250483.00 16952778.96 9180869.35 12471336.69 14305689.22 23016494.19 14140130.32 13461680.00 18605621.59 9735733.69 34193825.15 34090871.95 10491739.00 11660458.05 217681321.53 17482209.01 19190416.46 41002314.37 11148678.04 22226890.14 11210085.54 11935171.81 8191790.72 11484930.45 6457880.72 14183390.48 12876862.60 13218944.52 18402809.23 15177951.08 30620264.59 7271817.82 1239905.09 2068693.18 934027.88 NF glycerate 31707873.58 27471816.12 29346365.53 27338417.80 31158534.38 28264356.42 29382962.35 29775101.51 30510581.96 37748437.76 31121537.21 27604707.55 31945182.73 30371899.12 27599593.18 29092797.24 30213714.43 37419189.72 35740247.02 32045057.11 30318551.28 34621022.44 33113970.43 29419161.74 27300927.04 27895802.34 23644933.27 26527184.35 27230007.89 31091917.84 25034086.95 29947169.08 29207674.10 30821402.89 32748549.18 11052960.37 3611868.12 4246401.67 1012823.01 NF tyrosine 42736978.70 29768296.56 49916507.27 35151104.52 35479231.56 29074644.51 17409860.03 24139768.53 26287490.31 28686749.98 24068494.99 39605763.68 40963983.83 29457411.05 61009454.20 42254215.79 34962534.24 34435880.02 97018449.08 32891032.03 51234532.57 58467942.26 23117164.37 32366293.55 27803372.74 26062043.72 35005095.32 29623402.56 31130049.22 39707135.71 31874684.69 28770053.58 34782603.41 28882559.79 43946783.51 11450681.36 2689708.75 3230480.25 NF NF tyrosine_13C9-15N 102279699.80 82520312.24 94438588.20 87471462.28 93520642.02 84635514.11 58470689.31 91624126.26 63767655.66 70742883.23 57688107.14 96252077.83 106825770.37 85989103.41 104414157.45 88626385.72 90379596.14 87840000.57 111961619.61 80352303.98 95521462.14 98371783.16 83807285.58 113510208.14 83542484.95 81931549.48 78753311.37 75133556.86 85442250.94 103383700.83 78259322.27 72731888.58 86042155.59 69332617.20 103944048.18 26563613.51 5738229.27 6354788.73 NF 430.29 N2-acetyllysine 4001168.30 2134380.69 4210189.20 3927432.83 3784353.39 2673905.09 2419943.44 3640867.78 2575682.68 3892032.14 3081641.05 4614080.23 4007138.16 3112292.84 5780127.10 6077894.86 3362146.29 3112445.22 10296711.39 3529305.84 5420543.54 5634009.05 4088008.71 4828135.79 3122130.39 4043636.37 2392401.27 2899008.21 2425817.66 3657860.23 2494135.85 2938929.26 4079274.82 3301879.98 5259018.45 1655590.16 NF 401065.93 NF NF homocysteine NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF xanthosine_unc NF NF 84337.48 NF NF 40837.82 NF NF NF NF NF NF NF NF 18679.52 37777.21 NF NF NF NF NF NF NF NF NF NF 17834.20 NF NF NF 21543.70 NF NF NF NF NF NF NF NF NF 3-ureidopropionate NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF carnitine 56469798.51 40752368.56 119388485.08 66845109.43 60995057.60 73509605.65 59763050.20 57315663.32 70225469.30 60534613.63 77427108.04 69898664.33 83212998.48 29424371.40 183504904.33 135960689.83 57186632.17 39773379.60 151807410.23 80334070.24 74439431.69 100520490.40 78941305.64 148058463.96 65471801.65 59360096.71 49739355.71 59989763.87 33526875.00 84781845.94 55373904.18 58534101.91 84110667.63 79224116.62 150183555.87 52953794.72 5639445.22 12523910.92 3238476.69 1623684.02 2-aminobutyric_acid NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF S-adenosylhomocysteine 32596.61 47597.71 307359.61 83642.37 56421.47 32655.02 63575.92 NF 41178.78 NF NF 66384.48 60689.06 NF 502703.81 280197.11 50241.29 34744.59 253166.71 84365.85 70686.14 195414.76 NF 273695.53 30367.67 NF 32122.13 67145.84 NF 88968.60 NF 126776.95 116307.23 92301.81 94800.96 NF NF NF 50595.57 NF uric_acid 11253170.10 9561493.12 15825009.11 11676883.08 9715136.24 9519190.07 12709691.20 5521366.60 10535950.23 9083142.25 9194712.54 9643495.25 9066406.46 8105167.68 13712464.93 14603834.14 8331483.03 7185793.89 19870058.92 8199192.54 10205055.61 13564284.22 5627773.70 10377614.19 8523143.52 7388553.26 7954248.03 9087809.25 5576184.96 5560738.48 7539848.51 9270201.15 10129877.63 9975729.41 9637113.41 4050695.22 1648467.00 2322268.42 NF NF acetyl-CoA NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF methionine-sulfoxide 4146254.28 2334513.85 3435042.30 3983386.01 4212868.96 2971525.72 2745797.52 4154437.32 2975555.89 5230535.18 4115070.63 4326779.80 5261789.60 4662543.23 7100304.31 6035523.62 3203096.98 4254710.06 25399435.82 2976108.33 4348745.20 4630067.00 4218745.25 4979497.25 3397084.97 3636089.07 2413585.96 3089421.05 2847958.73 4789230.82 3206852.94 3692115.05 4933848.14 4130546.39 7853779.70 1971203.28 89606.99 388416.44 NF NF allantoin 273757.69 277279.57 1064219.65 751766.88 798006.31 98096.96 622350.38 810188.75 775251.84 650423.92 670048.02 334988.84 275621.02 569879.48 899480.26 998293.20 678353.08 829941.13 812818.62 211007.27 327471.06 459508.41 259140.01 155096.90 315149.12 423791.14 130801.76 221238.77 164191.58 307532.19 394109.39 567110.32 610421.63 645265.80 550116.03 NF 27042.17 57535.36 NF NF mannose NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF sarcosine NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF 5-hydroxyindole_3-acetate_unc NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF 16061.60 NF NF NF dTMP NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF threonine 55942941.89 40594863.14 62986027.46 68912990.57 80354652.93 35892255.88 34625843.33 48480783.60 48706771.32 29972852.92 58431880.31 69045473.22 76256749.92 43086504.82 67457242.02 61952973.84 42974832.39 40041836.32 137654098.82 30003222.61 63697068.02 78420514.56 58238948.92 61873523.95 43913905.47 45568812.16 54289506.06 51346168.56 55690787.00 48953553.30 59054868.89 46777463.56 54580862.16 44951749.53 70455940.37 16549805.49 2882579.89 2854805.85 NF NF threonine_13C4-15N 35365913.94 27374335.22 30034053.70 27787026.19 29605544.23 24978881.24 29696825.00 33280987.53 27969652.75 29411483.18 33586565.66 29625140.49 33847715.51 29264156.50 31890416.35 29470831.62 27369316.13 28235231.52 37365353.95 28359065.02 30695752.70 27783313.98 32981508.56 34612286.06 27309814.84 25420637.68 23470985.23 23851998.60 26940917.52 32747392.12 32769157.72 27119453.18 29912043.71 25598758.84 39001206.18 9162735.55 1476145.14 1742594.59 147.81 NF anserine_unc 2042322.08 2285977.84 8053170.31 1719486.52 2272652.59 5252633.14 2014652.15 2142449.62 4527715.41 2047709.97 2058795.19 1923643.48 1682897.68 1248484.32 10163404.12 3517599.60 1658836.23 1848296.24 3033258.76 7644063.74 1885620.04 2701546.46 1413978.54 4081095.69 1481738.20 2024411.06 1533260.09 1053093.50 1519129.60 1395589.64 2210410.55 2775258.56 3298670.39 2691217.80 4189675.85 1249939.23 90000.02 192865.55 NF NF histidine 239896057.01 134686878.91 173620986.86 168142873.15 169619192.96 119188947.85 209638014.57 233425872.72 193674494.63 237916206.58 208325206.84 212279570.79 250595244.98 139389724.85 237802293.49 205045228.46 135272014.40 155323579.87 312761910.83 163345545.19 178448552.78 224109327.72 196926910.43 230588778.00 187521136.18 174565467.38 144216959.01 133644598.53 139554827.17 181423849.23 147273041.68 165524860.25 200544864.19 176361509.76 248899066.83 115642800.24 16757012.23 25535339.60 NF NF histidine_13C6-15N3 273621249.33 187536114.43 198766376.17 248084232.30 231936495.90 213469545.50 252757821.90 289510089.63 239306857.98 295749649.22 275740459.80 240714653.80 277074031.44 208530646.27 265417841.91 212402669.15 203606371.17 209723899.59 316591105.85 266486748.81 251550331.19 225672200.77 296864772.54 282765113.14 232839888.80 248882741.11 177852690.53 173979836.25 189555269.23 254140899.23 189890831.29 211736082.81 263976955.26 226310952.61 316098437.45 148171367.78 20182910.76 32879989.28 7819.84 3030.41 creatine 1151617259.27 993298799.55 2967275391.03 1214300091.81 1169787496.48 1589956267.66 1363677120.19 1178633424.13 1540920601.45 1264183106.03 1438500786.88 1221221799.71 1728193789.15 743072960.40 3099328082.96 2474900204.32 985409623.43 936872636.41 2333569834.08 1911871208.70 1514647783.31 2096044184.34 1119641532.00 1987526992.10 1071643655.28 1179499528.60 843119063.13 944651342.99 631106064.31 1186009044.51 1133244797.54 1218481433.20 1632493868.14 1374418623.79 2238773785.94 969667809.44 123012060.24 219669935.40 16691335.05 7055107.56 ALA_114 NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF hydroxyproline_gammaALA 14735399.48 11852470.61 2330270.14 8691424.58 8013191.52 5431914.45 14120512.08 11228022.68 8838672.58 15435052.79 7104231.88 10559243.69 790679.55 7584393.02 3881387.89 4578587.04 10316268.24 10261983.08 7699992.08 1212007.94 8199234.11 5069467.93 9710070.88 8647025.35 7786816.25 6501412.50 5323119.28 7769547.08 5288008.91 8077512.48 9538935.06 7988711.23 7651116.16 7150887.87 5487267.38 2049152.41 1278493.55 859805.50 NF NF alanine 44666573.77 33410749.20 74447150.24 46956314.94 50982671.09 47634277.12 43649398.69 38670622.27 50507412.20 45596437.20 50954076.06 46967785.21 63294442.71 31185891.85 88237151.07 75106665.65 31570503.57 32756654.55 98626492.68 57996827.11 54335465.04 74052460.17 38010713.69 64341312.78 36929395.20 39986005.59 32216535.23 34209660.40 24243026.80 42121618.64 42074756.09 41049299.20 54047207.76 45964042.21 73866656.01 27666912.30 3921668.44 6485694.02 NF NF alanine_13C3-15N 10311348.94 7981519.13 8672665.52 7671965.84 8549381.10 8637328.15 7986191.77 9556564.25 8764059.07 9412121.22 9797212.96 8541886.27 9473704.51 8677396.21 9587047.05 8615191.66 8057141.66 7663036.44 10166338.20 8848935.16 8931711.48 8988095.90 9321416.91 10602965.07 7670761.02 7507336.01 7235001.09 6816859.07 6987296.72 9461166.99 8488388.68 7709603.42 9383993.57 7791754.01 11170966.02 3057821.09 558270.25 610119.24 NF NF glucose 19267576.75 14170660.46 13361515.76 14445083.67 13461522.95 8664764.03 12952173.17 18717594.75 18231403.57 17361103.41 13261185.21 12195702.49 13752499.68 15399875.59 14203306.55 13106601.11 16900532.84 17469114.44 14775277.31 13809825.29 12554842.92 9211884.13 22209516.90 14577292.49 13744174.21 15838251.65 12565872.91 11448736.81 15217043.63 12163745.93 13620094.11 13937655.58 13230130.14 13811582.42 15097388.15 7617427.06 2942260.43 2688175.01 NF NF choline NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF glycerophosphocholine 43980029.47 38185687.85 113612044.92 24199742.52 40257846.94 71896449.53 28432235.36 31805857.83 80381316.58 29084248.04 65477698.75 34959008.84 50546016.60 20517806.96 136614337.68 29417557.25 48446256.93 32914757.13 106641468.44 55818021.75 49415571.46 39940093.83 52167424.61 115035373.65 23965654.13 31039884.28 29530161.12 66326370.34 19973250.64 41326021.20 39940046.81 43860778.55 60962541.94 50626699.94 77677144.82 29785560.17 3919382.67 6803326.46 4218493.40 2578236.22 NADH_unc NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF ascorbate 52885942911.16 47766692835.11 45414494991.90 48861792723.26 51461321732.88 50887113560.96 52289068747.42 54432767883.74 49375113233.87 49635847375.84 53526958368.44 50138863082.95 56494019724.89 47485164454.47 51988750373.25 48953208162.83 49108352390.60 48696258795.97 59653284970.04 54405651662.74 53502346705.38 51173459170.39 56299720334.23 54845462906.80 49750641443.19 49310505265.38 43252623819.49 43872503049.91 45489902444.48 55743018658.98 41898936634.83 48311786428.86 51531262921.24 51624070907.26 55386908129.48 28174288785.85 8340705683.62 11287318134.25 NF NF Coenzyme-A NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF AMP NF 302622.03 1087633.98 NF 153988.92 223140.25 NF NF 799852.48 1939039.28 373794.91 129814.10 303551.06 NF 1404844.94 NF 508424.54 294545.20 273308.51 1332778.06 476820.69 NF 554703.61 851179.60 NF NF NF 661971.37 NF 258130.33 308394.11 403815.72 610197.95 586229.49 524318.61 NF NF NF 113126.57 NF glutamine 3743801298.06 2533815525.29 3092209737.23 3509502620.31 3201423471.53 2508011258.75 3362787716.78 4120222656.18 3244419775.03 4014716052.27 4075290960.32 3824359141.42 4357547550.68 2933566007.77 4024892822.92 4151407383.75 2514285768.29 2877967621.02 4818401851.32 2913756680.45 3867812540.58 4032992031.41 4170150496.48 4184966085.38 3544469489.00 3415822008.29 2974124823.71 2891521266.19 2888918617.25 3738013790.77 2899511144.31 3112109502.42 3722364095.42 3282063406.95 4519102988.11 1994418592.13 350008835.85 460082577.90 1271532.01 1586220.64 hypotaurine 182903.04 745411.86 4082619.26 151773.61 184029.91 653586.81 128162.32 NF 710712.79 NF NF NF NF NF 2956616.39 563731.99 919393.73 193223.51 440184.86 1041241.07 NF 223027.87 287704.41 1588880.78 NF NF NF 293517.05 NF NF NF 269253.79 641317.74 639799.36 335218.76 111461.54 NF NF NF NF taurine 26164165.16 30411167.13 97726520.15 19362209.51 27619934.95 64881513.76 27949097.63 25871162.68 38992977.77 19950851.96 24703079.50 25494565.68 23861207.71 17535138.05 70249180.15 46249736.14 24582630.48 21125201.17 40987770.93 56887541.40 29898037.48 38459466.85 20894180.67 44421768.90 24446626.15 22062258.51 24582744.05 26230996.39 16494031.04 27492263.06 29303706.67 32052237.54 32918954.49 34753748.70 33292452.83 11173775.56 3575314.11 4393000.02 5519703.54 4141827.62 homocitrulline 559172.36 380562.64 510561.12 288787.17 NF NF 827438.38 1105894.28 866942.33 776920.88 484133.42 NF NF 502859.34 448116.34 1625947.83 992491.52 890069.94 598843.64 NF 493745.93 390951.26 842269.95 833713.49 719373.95 462574.24 259407.23 301273.82 444292.37 NF 439341.52 408007.92 518484.77 399740.65 320693.13 NF NF NF NF NF asparagine 11048774.03 8998806.19 13304046.07 9205488.13 9802483.49 8645544.41 8637857.79 9587443.02 10706091.38 10600448.27 11141637.96 10036632.30 10139101.98 8931227.02 11715660.69 10068244.48 7738420.61 8701909.36 18213626.56 9690741.80 11701931.65 16573710.22 7916629.36 9986022.55 6657624.48 7611718.31 7532453.94 9055835.96 6634871.81 7311406.13 9002339.51 8704830.51 9693249.29 9227133.12 11097501.88 2786070.51 442190.89 448168.50 NF NF NAD NF NF 591576.82 NF NF 994999.15 NF NF NF NF NF NF NF NF 1471525.07 NF NF NF NF 590654.90 NF NF 124082.90 252535.37 NF NF 84022.81 300296.14 105681.49 258047.44 NF 392317.66 886533.96 925907.07 1319400.45 NF NF NF 28032.91 NF beta-alanine NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF 931789.93 NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF acetylglutamate NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF 1650331.27 NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF carnosine 42055281.20 25705643.31 34862790.54 25798483.28 30757040.36 23834945.80 31265056.11 22217041.69 34763362.79 26063285.00 27102288.34 29603247.87 31484201.73 18797070.54 41440485.73 56871365.38 24926719.64 24392309.96 33934751.81 24973996.78 29875194.36 37791605.91 26195680.87 37486000.86 32167345.06 33625844.40 23973984.86 19904676.37 25068262.86 29519527.69 22512126.68 28919839.01 33813775.23 30697422.09 36684752.32 12995893.86 1384493.41 2473244.46 NF NF dUMP_unc NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF GABA NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF N-acetylornithine NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF glycine_13C2-15N 430202.01 342934.07 313045.53 376285.71 442653.89 388877.05 309791.60 419260.18 351224.02 418253.15 383113.91 391478.95 440836.71 357730.76 400918.04 344908.52 386630.98 356019.78 435428.98 381545.45 444799.07 480256.89 409325.67 409437.08 423303.57 386299.61 312906.01 325250.71 349868.91 507824.33 480537.62 374810.82 343356.71 359178.21 423221.02 89571.82 NF NF NF NF gamma-glutamyl-alanine NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF glycine 408207.09 NF 606617.40 NF NF 358391.21 NF NF NF NF 279609.77 NF NF NF 535895.12 477630.82 NF NF 1489596.10 505535.67 527508.79 722820.53 NF 427430.55 NF NF NF NF NF 207270.88 411547.96 NF 374160.02 362012.99 NF NF NF NF NF NF serine 18398112.39 12971137.27 16790904.88 15745720.00 16791504.19 11895590.51 13043744.72 13714406.32 15274383.27 15864290.38 18954643.99 19202177.50 20121398.57 16091686.33 16100489.54 17073906.21 12233706.07 14709751.50 39628724.17 13308777.81 18747632.22 26416788.79 14346525.98 16057604.14 12870614.47 11916790.05 15335857.78 14953258.55 15478513.12 14345385.50 16670121.66 15312401.09 16281208.36 14383580.80 17912829.91 3820589.63 949505.21 852454.47 NF NF serine_13C3-15N 5273198.27 4818133.96 4677567.50 4234027.86 4846429.38 4491366.64 4497495.25 5144589.58 4365867.39 4833729.91 5030209.35 4536872.87 5214541.13 5062966.92 4753309.50 4504858.55 5116664.65 5052933.79 4427807.40 4510963.30 4826784.46 4885732.05 5009522.10 4945658.38 4575043.34 3967696.82 4189871.28 3833809.74 4859093.04 5562973.30 4879696.53 4530236.61 4860657.51 4218737.24 4947363.15 1122014.33 210199.40 171156.84 NF NF GSH NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF 2-oxoadipate_unc NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF GSH-13C2_15N NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF guanidinoacetate 864267.75 1090687.94 2313545.76 800986.82 1170472.59 1659884.43 458666.43 697658.59 1061444.52 950733.05 1255369.93 940064.24 1033897.45 393831.01 3176301.58 949906.16 1161794.12 670230.89 2646593.17 1021964.03 625463.61 770918.07 828368.25 1711727.67 511864.99 470121.10 420972.18 812309.32 393676.32 1206385.64 781775.70 993577.59 1193337.51 1078360.85 1703024.07 673229.59 NF 109609.27 63740.86 NF fumaric_acid NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF glutamate 1299247.03 2008651.81 6496902.15 897907.59 1159719.23 3267967.75 784088.60 1942288.06 3148503.33 1714678.68 2099503.63 1105369.67 2154352.18 1160577.50 4570355.11 4740672.85 2229039.52 2144362.59 11266644.43 3633685.61 2187904.61 2279453.17 2273172.16 4213937.88 1094481.40 1238938.71 1361161.05 3456120.90 784189.67 2143869.99 2308959.98 2653736.83 4052028.77 4202539.92 4410715.97 1056955.39 570658.50 664990.07 2077614.88 2046524.58 glutamate_13C5-15N 6169412.66 5819724.64 5992328.06 5986061.54 6366211.08 6560218.55 6755370.52 6554716.13 6575720.72 7210512.99 6669479.06 6413303.41 6693377.37 5956532.77 6307542.69 6130277.19 6633244.91 6196630.07 7131639.39 6857335.10 6254863.94 6161791.32 7032608.63 7034250.97 6923136.46 6453756.72 5660672.88 5896523.98 6128258.53 7269387.27 6008659.90 6234404.00 6455149.82 6646808.65 6816495.51 2453222.72 826770.02 911115.45 NF 13470.40 acetylaspartate NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF citrulline 31485258.61 21900079.61 32838749.41 33801645.02 31928145.57 26275834.68 34152454.75 37784690.02 25977616.70 28674827.86 37966074.42 44506030.01 34037417.28 30560080.53 39977281.92 27067603.41 19025369.37 19319918.15 154232013.58 24223772.00 23725616.46 43324609.52 23549444.01 26843903.96 24807566.45 24082382.29 27001728.53 15032363.18 27113848.28 29697197.53 23348199.49 25450720.68 32174413.36 27388147.21 41354311.20 12418430.34 1561620.00 2549405.49 NF NF N-acetylglutamate NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF S-adenosylmethionine 5171985.77 2992942.80 5606259.45 5214430.36 4655667.25 4089193.97 4006430.62 4535801.76 4505838.30 4936619.47 6425531.70 4704293.53 4933786.95 3845624.71 7615963.28 4919973.88 3794401.07 4288754.50 6085319.79 4297873.76 4449780.51 5610612.37 5768357.22 6198539.45 4675030.15 4903066.95 3153501.59 3991373.49 3256282.67 4168192.83 3731970.01 4360316.37 5643798.52 5066689.17 6275982.15 2376505.48 316859.02 464877.82 NF NF GSH_13C2-15N-Ellmans 5927116.49 3981373.98 4237752.99 5475437.61 5266590.37 5548274.83 5902142.08 5384037.89 4354267.45 5502527.38 6112899.56 5304345.63 6172220.03 3998821.03 5707444.28 5528994.77 4106418.72 4257978.87 7038283.04 5992923.29 5515139.59 5692412.63 6321355.20 6293942.01 5478945.79 5255522.04 3646814.08 3661919.02 3949452.70 6024154.46 3810678.93 4407629.77 5821151.69 5418725.80 7576585.52 1410957.67 103291.28 172267.52 NF NF GSH_Ellmans 894022.63 542950.44 1061779.41 816064.21 1001918.93 1285693.89 845986.17 1006455.82 860098.69 908873.14 1040632.79 784422.18 1341816.88 766356.25 640235.91 385274.06 405583.51 417157.90 977202.22 509859.00 531350.65 750779.68 611876.30 835772.64 660975.64 754611.02 472075.87 745362.92 437546.32 826704.10 559521.98 584496.50 887004.98 913451.58 1223321.90 161777.66 NF 4076.70 NF NF aspartate 993848.06 1023941.97 2427101.49 NF NF 979075.08 NF 276829.74 1686246.20 NF 757589.19 NF 653101.42 680057.96 1542845.47 777559.04 872270.36 732019.40 5722419.88 1311925.00 1347777.38 1023162.50 1275846.67 1259638.87 437931.11 446208.57 458407.81 965114.37 332539.24 212964.06 1062797.63 875837.37 951665.05 1121867.06 1318156.41 307197.54 100572.68 151626.10 NF NF aspartate_13C4-15N 5121310.94 4788580.53 4660152.22 4790812.56 5010933.80 5487636.55 5287960.54 5206447.77 5066491.14 5948619.00 5376128.37 4545584.90 4996185.20 5019434.81 4891194.88 4926908.22 4641997.13 5091293.90 5270251.26 5379708.91 5113539.40 4843175.10 5243390.73 5359148.43 5035083.99 5073665.84 4501829.95 4371895.83 4655491.64 5466119.14 4586750.00 4839075.79 5246616.74 5201562.58 5253667.50 1945521.44 679261.73 808804.78 NF NF 2-aminoadipate 13304247.08 7623654.66 6422212.80 6380522.78 11616355.99 10066903.95 7692438.57 9677509.36 8962192.52 8266818.55 11824588.09 9295899.77 13842885.11 1330705.04 16226396.75 9159269.35 11734932.63 7096557.89 13876611.15 12372329.00 12090552.36 5268582.26 8964912.80 11407874.23 7856433.02 6232095.82 5540102.73 6839168.72 4878489.56 12650946.55 4629999.52 6273775.62 9905149.98 8771467.38 12983164.35 3463596.72 1616040.12 577143.38 NF NF amidoadipate NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF glycerol_3-phosphate 1401351.86 970792.99 2154664.31 1043792.96 1260083.52 1262105.55 1367319.18 786940.37 1374355.27 1356253.98 1320760.56 1125398.98 1350144.09 769581.39 1860017.82 1808605.77 1358259.91 1133636.74 1487890.05 1236837.04 1346722.21 1519576.18 854967.00 1595034.19 1146982.54 1062051.53 920884.79 1098570.14 725527.88 1414196.46 1093067.27 1171720.06 1354653.04 1409270.56 1413572.04 378739.97 NF 46108.14 NF NF phosphocholine 12917757.84 8215592.46 18615526.08 10982118.58 11581887.97 15128000.92 10126319.75 8053638.20 13134905.63 12270647.88 13686838.35 9994708.63 11899842.67 6051246.12 23854313.91 15990282.30 11330154.32 7461744.78 19532267.49 9238999.95 14238046.46 15356273.70 9763528.44 19599451.72 7643135.18 8132059.38 7942628.56 11253661.76 5490241.21 12765221.71 8713725.49 9268676.13 15203772.06 12690296.34 19484134.46 5156891.54 NF 892937.74 1345333.49 926042.76 itaconic_acid 873465253.15 712990110.65 737840110.29 822200832.06 836685394.33 854096443.50 873766761.50 837310304.02 694383257.65 444842807.74 907459266.51 872305118.23 945374605.07 562058835.48 813081220.83 807773337.82 718973768.88 651489601.36 992899891.52 645239928.38 835617661.05 821158095.33 873116683.54 838254136.70 767529211.55 776093963.11 639476802.91 662118066.38 691999509.02 943746011.74 587229835.04 694009094.62 812213869.96 830254984.84 984831954.90 473977008.09 111931983.40 180715096.80 NF NF ADP NF 110132.85 916002.19 NF NF 1226156.45 NF 138358.36 397835.27 NF 121241.85 51676.35 NF NF 1140744.14 130694.59 87871.61 144931.85 890503.12 875487.02 277844.93 130762.43 340471.81 342334.40 NF 76745.34 130295.59 391706.12 97703.55 194095.82 138729.55 269451.63 517506.41 475471.30 551752.39 NF NF NF NF NF CDP-choline NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF succinate 21594749.84 21802752.20 23413118.98 23002962.13 21670537.85 27380630.57 22039023.96 22154074.88 23429288.49 14731393.35 23360996.47 21482807.05 24021202.79 14905195.92 26527786.25 27851931.18 17785287.09 15096500.55 29032813.57 21723484.00 20362572.93 22075486.75 20453639.61 20818087.14 18556313.44 18296175.21 17440591.92 17712113.43 18709320.28 29155867.95 18168459.12 21746397.27 22951770.95 22847315.74 29063661.46 12744593.08 3265402.46 3739085.26 NF NF UMP NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF 87490.42 117725.62 42397.75 NF NF NF 27519.81 40850.66 2-hydroxyglutarate 1290630841.16 1042837744.08 1103723562.09 1243898936.64 1245211555.25 1261604497.08 1301978897.46 1276440098.14 1050534698.27 774817363.30 1362686162.41 1286922315.57 1373523570.43 867948747.32 1263328461.72 1204702011.77 1025974245.28 933921961.38 1484621873.46 1037701357.82 1248953101.40 1244728190.80 1299163700.33 1280054786.88 1164931087.17 1152900504.59 948492700.43 984098674.71 990017010.20 1343559371.22 957036034.37 1068511275.64 1234156988.32 1210039888.61 1458690949.04 686735648.29 169053484.01 261151657.59 NF 4643255.00 ribose_1-phosphate_unc 241529.00 177684.97 544569.20 217022.90 280506.24 462522.28 152890.52 197950.18 299126.15 141438.62 246246.63 177889.81 45132.74 115049.64 563493.53 323889.23 368392.67 299531.04 117402.71 221288.13 323805.63 239321.85 154671.83 375271.29 152720.57 156675.18 119219.84 308176.62 63633.39 269010.06 133462.57 146425.34 342890.10 323420.33 188095.48 NF NF NF NF NF UDP-GlcNAc NF NF NF NF NF NF NF NF NF NF NF NF NF NF 109630.82 NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF 152630.37 174414.33 177706.57 NF NF NF NF NF dihydroxyacetone_phosphate 941491.10 612593.14 445967.28 560585.96 661996.20 487037.27 315525.06 417213.53 752140.79 NF 608151.60 441836.01 327661.49 241922.97 235930.34 265285.23 480497.69 320271.50 239902.52 151245.33 534967.63 320012.61 566708.93 674492.00 448237.51 397096.02 368679.54 360117.28 422641.05 414653.48 358904.58 430949.37 521624.85 358224.77 305568.15 NF NF NF NF NF ADP-ribose_unc 49700.95 76631.25 392926.67 NF NF 70817.76 NF NF 176628.38 NF 51938.46 NF 88070.16 NF 199013.01 NF 79428.98 28641.86 NF 306273.89 153197.21 41551.38 82858.19 180622.40 NF NF NF 92286.26 NF NF 77473.46 66029.90 46979.86 97360.90 60243.16 NF NF NF NF NF saccharopine_unc 15805792.27 10119683.34 21755186.44 16362673.45 15477399.86 7061176.62 13521250.24 10395472.20 21442865.14 18188583.67 22573012.03 27642625.46 18766716.95 16220961.90 21746934.13 23883649.95 30698708.68 10846594.81 39879823.05 6879214.01 41245258.67 20524580.51 21328993.86 24225956.95 8545302.12 11355787.69 8582268.40 9965068.85 9813300.37 20620510.09 14467815.65 15326926.37 20354052.33 16957721.03 21798788.78 4274063.29 387029.37 580279.80 NF NF alpha-ketoglutarate 75515252.97 82637824.11 92832825.70 91542393.39 73102273.86 81157377.64 86819183.23 86815327.83 77282250.13 52358147.84 85653588.08 85415535.46 96269705.13 57332796.51 100835965.33 90351618.09 75680314.05 55983772.13 96211818.14 62520752.16 73325769.97 102107632.23 103981090.13 84088079.15 80186557.98 89855398.40 83349948.47 75573189.74 93611294.00 103979889.48 93134719.75 82418019.44 86632543.82 84998984.81 82230601.09 68023673.88 25287829.86 41410227.12 NF NF cystine 364675.54 260109.90 432658.02 213839.24 36150.45 84439.23 132604.57 253880.82 343878.92 239594.07 184762.55 243163.18 48162.71 NF 555885.51 577880.79 476634.08 401048.14 462270.60 202369.22 285372.12 502395.57 396263.35 429089.54 254232.11 251099.63 324714.79 380756.72 233864.25 258711.38 378544.92 306830.15 255370.09 190444.73 96337.41 NF NF NF NF NF IMP 54967.92 714089.63 4764767.38 NF 177628.47 1174879.68 140480.90 145827.87 1131606.37 NF 141011.73 60637.09 NF NF 3040604.20 NF 267255.44 223379.94 79817.50 3276887.98 157737.71 278648.21 36782.59 1096520.67 NF 347031.45 203885.14 269550.18 171242.22 83248.45 549219.55 562787.24 519069.01 652742.55 615816.77 154876.14 NF NF NF NF cysteic_acid NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF AICAR NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF O-phosphoethanolamine_unc 1781488.78 1518859.83 2437778.81 1515918.05 1400043.05 1782074.17 1488018.98 1072141.95 2386683.00 1733428.60 1725824.25 1355261.85 1461954.99 1419366.68 1933808.53 1650643.72 1982450.52 1536708.46 2089500.00 1382119.16 2034109.74 1509779.12 1418371.26 1977738.95 1001765.18 925787.85 1430150.10 1311530.94 1176820.17 1736086.95 1439528.24 1462799.28 1722885.09 1872542.04 1862747.15 435820.91 50676.35 128279.91 NF NF phosphocreatine 9076976.41 5971511.49 6091309.27 7527780.24 6983149.20 4137910.59 6935788.81 8997151.24 8456293.23 11061553.83 9677619.45 6374383.45 7043690.65 8492021.83 6935139.65 11002361.22 10719668.97 6265493.38 7860460.30 5245672.83 9574160.75 7257104.26 7341653.68 6964196.23 5376274.12 6468642.23 6667746.20 5059289.65 6502733.00 8220928.10 6754064.30 7100183.14 7833164.10 7590802.03 8769447.95 2527116.09 463092.69 564221.28 NF NF ribose_ribulose_5-phosphate 35172.67 21555.06 82469.29 26826.55 34357.67 70302.05 29120.26 23066.89 65298.11 18654.12 23734.30 NF NF 18368.10 76960.91 67670.79 48745.05 35986.65 NF 23857.12 56103.08 25326.05 43998.89 63403.60 36999.61 20699.16 35485.70 32146.77 11592.74 41685.93 47944.56 55704.33 43944.46 52884.63 14840.50 NF NF NF NF NF thimethyllysine 241516.49 177682.44 544556.63 217023.73 280503.42 462511.97 152888.98 196739.95 299114.53 114164.45 246244.24 177890.76 NF 115046.54 563516.57 323891.75 368393.50 299535.92 NF 218148.15 323809.64 239315.31 154667.72 375270.64 152724.37 165199.28 119217.79 308171.46 63630.23 289708.72 133455.21 143679.50 342890.55 323420.31 188089.93 NF NF NF NF NF CMP NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF dATP NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF myo-inositol 33151231.15 27413446.50 44519840.28 35804008.61 35802578.35 25357184.36 33189944.56 34375226.35 39370034.19 41101868.97 34532910.20 32489049.40 39692414.55 37131120.93 46993054.16 48213203.13 39373409.05 40799061.58 44083292.32 24394502.40 38489369.18 41579779.52 23386578.62 33038435.15 30767986.21 24173003.15 23834311.12 27347233.95 21275630.01 31737718.26 29512369.93 32296575.96 34484629.17 35647039.57 41262079.27 15338764.37 6030138.00 6096040.67 NF 317725.63 cystathionine NF NF NF NF NF NF NF NF NF NF NF NF NF NF 541227.73 NF 257541.28 NF 206978.12 NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF malate 6899825.47 6060393.82 10410618.38 7720944.73 7718234.70 10179792.19 6538808.86 7138178.64 7921065.75 12902271.67 7746076.92 6495131.17 7611435.82 5834658.08 14898646.23 17286947.23 5763972.54 5668021.83 13513204.00 11333760.49 7403124.19 12550443.07 6019370.71 10732590.52 7494030.36 6918034.30 4414004.93 4912688.59 4653026.49 6814551.88 6337125.98 6666595.34 9805375.05 9016015.78 9967784.06 6127809.74 NF 1168219.02 NF NF F6P_G1P_unc 555336.61 401829.92 824009.00 511408.45 670699.56 1091882.06 474987.77 337564.73 1343595.78 756567.13 660981.15 462634.85 457328.03 483629.92 1048695.56 793401.57 896441.98 549352.80 602341.58 3205874.08 588984.12 789093.20 541034.45 1178749.05 387775.55 418325.73 625553.59 468990.33 579615.69 687078.55 694158.90 583636.20 906982.09 942068.10 814893.12 NF NF NF NF NF phosphoethanolamine 1583931.17 1204505.99 2014753.09 1041173.75 1165956.68 1310308.49 1188278.96 993718.42 1911245.83 1427589.53 1424493.01 1169257.44 1336610.86 1156846.24 1656474.21 1357767.03 1819134.88 1241770.92 1797386.36 1056071.77 1700111.23 1219574.33 1384208.31 1553171.04 891603.13 873082.25 1191478.19 1238944.21 1020999.90 1315717.38 1240452.05 1383935.23 1423009.55 1377308.07 1600734.16 373214.33 NF 48608.35 NF NF sedoheptulose_7-phosphate NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF dihydrofolate_unc NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF GAR NF NF NF NF NF NF 5614.69 NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF phosphoserine NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF UDP-hexose NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF 155725.98 NF NF NF NF NF NF UDP 140015.10 124203.98 86584.08 81260.87 141531.94 50760.75 NF 96641.87 NF 55247.81 86656.97 NF 81464.46 132426.41 NF 53126.08 NF 120400.63 NF 84192.49 64998.42 74900.91 NF NF NF NF NF NF 83938.98 NF NF NF 171723.51 129532.23 151126.23 NF NF NF NF NF erythrose_4-phosphate_unc NF 44015.93 662406.76 NF NF NF NF NF NF NF NF NF NF 821811.33 NF NF NF NF NF NF NF NF NF NF NF NF 48072.04 NF 56357.31 NF 829777.77 NF NF NF NF NF 697273.75 NF NF 624663.32 glyceraldehyde_3-phosphate NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF 38814.11 NF 16961.38 NF 21523.40 NF NF NF NF NF 14778.89 NF NF 144581.98 argininosuccinate 5198177.89 3974387.87 6873433.86 7005832.70 7447591.12 3883219.73 4956463.12 4672267.17 5394810.75 4592334.65 5905329.85 5358125.52 5383271.00 4852960.32 5789943.75 6056765.43 4711871.70 5314379.46 7162521.31 3723311.78 3800886.61 5002571.96 4719570.78 4867817.87 3866522.39 3997477.44 3782942.91 3050296.01 3752946.57 6201920.48 4350573.51 4510663.02 5463064.94 4805178.89 5979269.87 2581199.44 273603.16 448872.53 NF NF dTTP 4032490.47 3682936.87 3137543.51 3743183.69 3842097.09 4023282.83 4392443.69 4480762.34 3459990.05 3641418.88 3804696.87 3958728.98 4072570.76 3634848.57 3796675.41 3765080.47 3680028.01 3688320.16 3454396.14 4339726.77 3956663.38 4075338.90 3985139.43 3626095.39 3943114.32 4255350.31 3749215.64 3752164.31 4102084.76 3787104.39 3668975.89 3877133.10 3760533.42 3853661.35 3523767.36 3659267.13 2801867.45 2441152.70 NF NF GMP NF NF 141282.41 NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF 49669.78 NF NF NF NF NF NF NF NF NF NF NF NF carbamoyl_aspartate NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF ATP NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NADP NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF glucose_6-phosphate 1280752.95 930527.83 2081491.20 985180.11 1049688.71 2097445.04 840907.86 847577.07 2677002.88 1285600.37 1465605.31 911487.36 1086292.59 1036187.12 1894439.01 1450000.00 1620600.05 1120034.40 1466220.92 5857374.08 1323880.57 1559512.63 1173248.96 2184559.85 1011396.49 915268.95 1190455.55 1194901.74 956751.35 1321003.68 1371624.40 1444950.03 1609871.69 1675981.31 1480867.40 291224.71 NF NF NF NF folic_acid NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF assymetric_dimethylarginine NF 1204123.78 2931611.63 NF NF NF NF NF 287165.89 NF NF NF NF 958935.73 NF 39777.60 622439.48 581281.15 NF NF NF NF 64972.60 NF NF NF 978967.25 703368.77 727288.67 NF 1340516.62 796507.95 NF NF NF NF NF NF NF NF CDP NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF 3-phosphoglycerate 1300316.94 937101.84 2621957.05 1514604.00 1626289.68 1679557.87 1511450.17 1104615.35 1799105.05 1318897.26 1472487.06 1235157.09 1052554.04 1121162.59 3125548.23 1940939.39 1469288.62 1500168.05 2113376.59 3526904.61 2091994.42 1868528.37 1228762.76 2136158.50 1537858.72 1405798.53 1317332.50 1313393.19 1200225.72 1981302.58 1544430.72 1319047.17 1779748.46 1765843.26 1722479.66 NF NF NF NF NF dCTP_unc NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF GSSG 499347.42 323427.95 790869.38 160054.15 36438.18 309477.69 525622.86 512303.76 1460600.90 441675.63 622441.43 476162.98 314596.06 NF 4696610.12 1703250.03 2086535.21 1772183.70 971941.30 2157041.86 1961350.59 858426.81 1628884.82 2037861.86 612405.75 340791.13 413662.60 767569.37 536593.09 664119.90 741385.97 883598.45 1147026.41 1206995.23 1144375.50 344986.57 NF 32218.25 NF NF folate_unc NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NADPH NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF UTP NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF cis-aconitate 46361836.60 30366457.92 32662721.26 41808000.14 41729847.41 37828802.25 38212204.85 45401970.78 41538427.01 34218826.63 47795903.12 43869318.17 44874341.54 28320921.76 46105065.62 45573858.48 26956014.21 29707364.93 59887701.29 36689710.86 41976079.18 38021195.85 37140693.62 40182440.85 35167069.00 39147462.10 24122951.68 28114405.49 28251461.67 36308440.22 28982335.50 32532425.03 37467775.41 34957349.52 52979384.66 29535382.83 3207498.34 9836904.49 NF 941838.64 citrate 108800546.34 51896769.44 70071584.23 116837185.13 89781440.49 63860884.08 77693638.69 138343207.34 104424029.55 83920429.64 91553926.20 57407329.35 101475782.42 64480983.29 139106824.96 143209151.79 66955400.59 96228210.54 161428290.35 108913358.86 107036746.57 104987872.58 87712831.09 84143308.27 79358048.00 93997910.08 33425771.87 39070876.28 51022965.29 74423076.98 67252423.37 78850220.97 99462959.59 88842517.68 121069973.63 31747257.96 NF 12121273.77 NF 21310369.12 GDP NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF 30994.65 15888.53 NF NF NF NF NF NF NF NF NF 11931.17 NF NF NF NF NF 33610.91 NF NF NF NF phosphoenolpyruvate 801552.67 568678.43 829558.18 591696.07 666046.87 603343.79 630865.71 528224.78 871248.82 819638.13 651609.17 581933.91 479743.90 497301.15 1207783.27 723371.54 472754.30 388012.14 1109406.30 811788.16 794778.22 608002.46 495806.25 758922.69 582441.31 632164.56 423835.65 377391.28 455610.14 721629.84 500942.66 490162.18 824574.10 594336.47 1106801.93 351711.62 NF NF NF NF 6-phosphogluconate NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF """2,3-BPG_unc""" NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF ornithine 9956558.71 3869282.09 5599577.19 4429332.94 4048113.61 3589249.19 4686160.81 5366988.65 5402897.88 5614413.78 4553148.29 5192729.68 5187202.26 3347407.87 6857208.74 7228184.07 4540578.66 4913353.55 33689438.24 3451829.69 5464761.13 12117382.69 3798811.96 5514585.52 5243385.37 4874628.70 4509920.55 3886357.68 3283341.62 4342780.64 4150125.77 4770626.71 5422505.68 4990727.48 6665020.68 2856829.03 551667.19 874557.27 NF NF 1-methylnicotinamide_unc NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF """fructose_1,6-bisphosphate""" NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF CTP NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF PRPP_unc NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF GTP NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF NF lysine 113687059.87 77778502.57 145637981.50 110181754.71 132009526.22 84551927.58 99193185.63 86479616.21 114288970.76 114603975.01 127512582.67 138919763.90 117089900.19 89316641.94 130797963.01 137476462.88 94967024.38 82758148.81 190105603.92 84187630.94 171930058.08 146522946.59 106102151.26 137491772.55 102989597.95 95126235.47 94884819.02 93094932.69 76878231.58 124242967.45 91317114.13 105080551.05 117827495.98 118512393.34 127889603.24 53160112.94 9441777.04 16290090.08 988689.18 NF lysine_13C6-15N2 24477185.32 17552626.94 19636014.78 20434705.59 23293281.42 21206415.82 21830541.88 24027182.49 21624007.11 19866475.39 21968079.69 21405405.36 21903794.12 19379393.22 21558692.42 19838146.33 18980002.77 18320630.38 23935516.19 21964670.11 22801512.31 19441968.21 22735094.49 23433358.36 21538201.24 20232378.67 16844744.39 16044311.98 16790667.00 24341760.65 16634422.64 19312430.56 22045872.34 21754773.92 23771939.98 9429288.23 1657144.90 2703801.13 NF 19742.87 arginine 276343657.81 176029982.08 303223807.58 307288804.55 341165685.97 241483334.15 281057643.04 230930349.48 289390310.26 263373129.85 285889167.00 356120227.54 308100579.37 181600256.57 339468927.37 360695580.37 212804102.59 187274838.52 481955975.27 199440189.88 288374874.30 272552072.16 221751936.99 335181244.49 278446355.90 234744339.27 224795498.85 153167358.99 184339666.21 358533527.76 199536572.73 224031887.12 291548478.69 291505381.79 316328534.04 173594132.60 25459983.10 56274804.05 6029296.30 4118662.24 arginine_13C6-15N4 176656721.09 116036280.25 121164381.25 161774168.70 165863969.28 165784878.22 172782552.50 182591252.93 165488459.16 153711951.15 185990777.38 166176801.06 166948476.86 126307674.92 168360650.18 155730041.98 125667060.21 119957206.33 174263242.11 173795608.72 180270732.30 150953746.86 159095694.94 177760008.05 167336383.60 161233312.21 109210100.48 104840308.74 113031587.99 173923489.65 113051806.44 127370815.47 163893083.24 165221700.02 177861476.91 97456917.56 13741809.25 30856607.56 177.01 38507.22 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name palmitate alpha-lipoic_acid_unc N-acetylphenylalanine 3-methyl-2-oxopentanoic_acid methylthioadenosine 3-methyl-2-oxobutyrate N-acetylmethionine phenylacetyl_glutamine acetylmethionine kynurenic_acid_unc nicotinamide niacinamide C5_carnitines thymidine formyl_methionine 2-oxobutyric_acid butyryl_carnitine piridoxine riboflavin pyridoxal indolelactate uracil adenosine_unc 2-hydroxybutyric_acid nicotinic_acid N-acetylcysteine pyruvate acetoacetate picolinate pantothenate adenine biotin acetylalanine propionylcarnitine creatinine cysteine_13C3_15N1 cysteine_unc uridine phenylalanine phenylalanine-13C9-15N 3-hydroxybutyrate dCytidine hypoxanthine cAMP_unc lactate kynurenine leucine leucine_13C6-15N acetyl-glycine cytosine_unc acetylcarnitine 3-hydroxyisobutyric_acid_unc inosine isoleucine isoleucine_13C6-15N betaine orotate methionine_13C6-15N methionine tryptophan p-aminobenzoate N-acetylglutamine acetylserine cytidine trans-urocanate thiamine S-methylcysteineunc cysteine-glycine dimethylglicine guanine_unc pseudouridine_unc pipecolate valine valine-13C5-15N xanthine guanosine dihydroorotate_unc proline_13C5-15N FAD proline glycerate tyrosine tyrosine_13C9-15N N2-acetyllysine homocysteine xanthosine_unc 3-ureidopropionate carnitine 2-aminobutyric_acid S-adenosylhomocysteine uric_acid acetyl-CoA methionine-sulfoxide allantoin mannose sarcosine 5-hydroxyindole_3-acetate_unc dTMP threonine threonine_13C4-15N anserine_unc histidine histidine_13C6-15N3 creatine ALA_114 hydroxyproline_gammaALA alanine alanine_13C3-15N glucose choline glycerophosphocholine NADH_unc ascorbate Coenzyme-A AMP glutamine hypotaurine taurine homocitrulline asparagine NAD beta-alanine acetylglutamate carnosine dUMP_unc GABA N-acetylornithine glycine_13C2-15N gamma-glutamyl-alanine glycine serine serine_13C3-15N GSH 2-oxoadipate_unc GSH-13C2_15N guanidinoacetate fumaric_acid glutamate glutamate_13C5-15N acetylaspartate citrulline N-acetylglutamate S-adenosylmethionine GSH_13C2-15N-Ellmans GSH_Ellmans aspartate aspartate_13C4-15N 2-aminoadipate amidoadipate glycerol_3-phosphate phosphocholine itaconic_acid ADP CDP-choline succinate UMP 2-hydroxyglutarate ribose_1-phosphate_unc UDP-GlcNAc dihydroxyacetone_phosphate ADP-ribose_unc saccharopine_unc alpha-ketoglutarate cystine IMP cysteic_acid AICAR O-phosphoethanolamine_unc phosphocreatine ribose_ribulose_5-phosphate thimethyllysine CMP dATP myo-inositol cystathionine malate F6P_G1P_unc phosphoethanolamine sedoheptulose_7-phosphate dihydrofolate_unc GAR phosphoserine UDP-hexose UDP erythrose_4-phosphate_unc glyceraldehyde_3-phosphate argininosuccinate dTTP GMP carbamoyl_aspartate ATP NADP glucose_6-phosphate folic_acid assymetric_dimethylarginine CDP 3-phosphoglycerate dCTP_unc GSSG folate_unc NADPH UTP cis-aconitate citrate GDP phosphoenolpyruvate 6-phosphogluconate """2,3-BPG_unc""" ornithine 1-methylnicotinamide_unc """fructose_1,6-bisphosphate""" CTP PRPP_unc GTP lysine lysine_13C6-15N2 arginine arginine_13C6-15N4 METABOLITES_END #END