#METABOLOMICS WORKBENCH boryana_ptrva_20210915_063209_mwtab.txt DATATRACK_ID:2839 STUDY_ID:ST001977 ANALYSIS_ID:AN003225 PROJECT_ID:000000 VERSION 1 CREATED_ON October 12, 2021, 10:10 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 (part IV) 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 (IV) ST:STUDY_SUMMARY Anti-oxidation metabolism measurement in mammalian cells and tissues by ST:STUDY_SUMMARY quantitative LC/MS method of human patient/lymphoma patient CSF. 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 Homo sapiens SU:TAXONOMY_ID 9606 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 - blank 8 Factor:- RAW_FILE_NAME=20201123_QEF1_HILIC_patiensCSF_AJ_blank8; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - blank 8-1 Factor:- RAW_FILE_NAME=20201123_QEF1_HILIC_patiensCSF_AJ_blank8_20201124221403; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - blank 9 Factor:- RAW_FILE_NAME=20201123_QEF1_HILIC_patiensCSF_AJ_blank9; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - blank 10 Factor:- RAW_FILE_NAME=20201123_QEF1_HILIC_patiensCSF_AJ_blank10; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 1 Factor:patient2_1 RAW_FILE_NAME=20201123_QEF1_HILIC_patiensCSF_AJ304; other=CSF 3ul in 160A+40B+Ellmans FB resup in 30ul H2O injected 2ul; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 2 Factor:patient2_2 RAW_FILE_NAME=20201123_QEF1_HILIC_patiensCSF_AJ305; other=CSF 3ul in 160A+40B+Ellmans FB resup in 30ul H2O injected 2ul; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 3 Factor:patient2_3 RAW_FILE_NAME=20201123_QEF1_HILIC_patiensCSF_AJ306; other=CSF 3ul in 160A+40B+Ellmans FB resup in 30ul H2O injected 2ul; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 4 Factor:patient4_1 RAW_FILE_NAME=20201123_QEF1_HILIC_patiensCSF_AJ307; other=CSF 3ul in 160A+40B+Ellmans FB resup in 30ul H2O injected 2ul; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 5 Factor:patient4_2 RAW_FILE_NAME=20201123_QEF1_HILIC_patiensCSF_AJ308; other=CSF 3ul in 160A+40B+Ellmans FB resup in 30ul H2O injected 2ul; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 6 Factor:patient4_3 RAW_FILE_NAME=20201123_QEF1_HILIC_patiensCSF_AJ309; other=CSF 3ul in 160A+40B+Ellmans FB resup in 30ul H2O injected 2ul; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 7 Factor:patient12_1 RAW_FILE_NAME=20201123_QEF1_HILIC_patiensCSF_AJ310; other=CSF 3ul in 160A+40B+Ellmans FB resup in 30ul H2O injected 2ul; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 8 Factor:patient12_2 RAW_FILE_NAME=20201123_QEF1_HILIC_patiensCSF_AJ311; other=CSF 3ul in 160A+40B+Ellmans FB resup in 30ul H2O injected 2ul; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 9 Factor:patient12_3 RAW_FILE_NAME=20201123_QEF1_HILIC_patiensCSF_AJ312; other=CSF 3ul in 160A+40B+Ellmans FB resup in 30ul H2O injected 2ul; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 10 Factor:patient13_1 RAW_FILE_NAME=20201123_QEF1_HILIC_patiensCSF_AJ313; other=CSF 3ul in 160A+40B+Ellmans FB resup in 30ul H2O injected 2ul; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 11 Factor:patient13_2 RAW_FILE_NAME=20201123_QEF1_HILIC_patiensCSF_AJ314; other=CSF 3ul in 160A+40B+Ellmans FB resup in 30ul H2O injected 2ul; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 12 Factor:patient13_3 RAW_FILE_NAME=20201123_QEF1_HILIC_patiensCSF_AJ315; other=CSF 3ul in 160A+40B+Ellmans FB resup in 30ul H2O injected 2ul; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 13 Factor:NJ3 RAW_FILE_NAME=20201123_QEF1_HILIC_patiensCSF_AJ316; other=CSF 3ul in 160A+40B+Ellmans FB resup in 30ul H2O injected 2ul; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 14 Factor:N9 RAW_FILE_NAME=20201123_QEF1_HILIC_patiensCSF_AJ317; other=CSF 3ul in 160A+40B+Ellmans FB resup in 30ul H2O injected 2ul; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QCa Factor:- RAW_FILE_NAME=20201123_QEF1_HILIC_patiensCSF_AJ318_pool1x_a; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QCb Factor:- RAW_FILE_NAME=20201123_QEF1_HILIC_patiensCSF_AJ318_pool1x_b; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QCd Factor:- RAW_FILE_NAME=20201123_QEF1_HILIC_patiensCSF_AJ318_pool1x_d; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/5 dilution Factor:- RAW_FILE_NAME=20201123_QEF1_HILIC_patiensCSF_AJ319_pool05x; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/3 dilution Factor:- RAW_FILE_NAME=20201123_QEF1_HILIC_patiensCSF_AJ320_pool03x; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/10 dilution a Factor:- RAW_FILE_NAME=20201123_QEF1_HILIC_patiensCSF_AJ321_pool01x_a; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/10 dilution b Factor:- RAW_FILE_NAME=20201123_QEF1_HILIC_patiensCSF_AJ321_pool01x_b; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 15 Factor:CSF3 11.22 RAW_FILE_NAME=20201123_QEF1_HILIC_patiensCSF_AJ322; other=5ul in 160+40 A+B+Ellmans resup in 50ul H2O injected 2ul; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 16 Factor:CSF5 11.27 RAW_FILE_NAME=20201123_QEF1_HILIC_patiensCSF_AJ323; other=5ul in 160+40 A+B+Ellmans resup in 50ul H2O injected 2ul; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 17 Factor:"lymphoma, patient 1" RAW_FILE_NAME=20201123_QEF1_HILIC_patiensCSF_AJ324; other=5ul in 160+40 A+B+Ellmans resup in 50ul H2O injected 2ul; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 18 Factor:CSF2 10.03 RAW_FILE_NAME=20201123_QEF1_HILIC_patiensCSF_AJ325; other=5ul in 160+40 A+B+Ellmans resup in 50ul H2O injected 2ul; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 19 Factor:"lymphoma, patient 2 2020.02.07" RAW_FILE_NAME=20201123_QEF1_HILIC_patiensCSF_AJ326; other=5ul in 160+40 A+B+Ellmans resup in 50ul H2O injected 2ul; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 20 Factor:CSF4 11.27 RAW_FILE_NAME=20201123_QEF1_HILIC_patiensCSF_AJ327; other=5ul in 160+40 A+B+Ellmans resup in 50ul H2O injected 2ul; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QC 1a Factor:- RAW_FILE_NAME=20201123_QEF1_HILIC_patiensCSF_AJ328_pool1x_a; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QC 1b Factor:- RAW_FILE_NAME=20201123_QEF1_HILIC_patiensCSF_AJ328_pool1x_b; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QC 1c Factor:- RAW_FILE_NAME=20201123_QEF1_HILIC_patiensCSF_AJ328_pool1x_c; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/3 dilution 1a Factor:- RAW_FILE_NAME=20201123_QEF1_HILIC_patiensCSF_AJ329_pool03x; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/10 dilution 1a Factor:- RAW_FILE_NAME=20201123_QEF1_HILIC_patiensCSF_AJ330_pool01x_a; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/10 dilution 1b Factor:- RAW_FILE_NAME=20201123_QEF1_HILIC_patiensCSF_AJ330_pool01x_b; other=-; other=-; chromatography=HILIC #COLLECTION CO:COLLECTION_SUMMARY De-identified CSF samples from both central nervous system (CNS) lymphoma CO:COLLECTION_SUMMARY patients and non-chemotherapy exposed controls were obtained by Dr. Eric Wong CO:COLLECTION_SUMMARY (BIDMC) under BIDMC Institutional Review Board (IRB)-approved protocols and CO:COLLECTION_SUMMARY analyzed under BCH IRB-approved protocols. Samples were aliquoted and stored at CO:COLLECTION_SUMMARY −80°C until use. CSF from patient samples was collected independently and CO:COLLECTION_SUMMARY aliquoted in 3uL or 5uL amounts for analysis. CO:SAMPLE_TYPE CSF #TREATMENT TR:TREATMENT_SUMMARY No treatment + 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. Single-cell transcriptomics Mouse embryonic ChP single cell RNA-seq SP:SAMPLEPREP_SUMMARY dataset was acquired and analyzed in (35). Briefly, whole embryonic ChP tissue SP:SAMPLEPREP_SUMMARY from each ventricle was micro-dissected, digested, and live cells were FACS SP:SAMPLEPREP_SUMMARY sorted. Single cells (~7,000 cells) were processed through the 10X Genomics SP:SAMPLEPREP_SUMMARY Single Cell 3’ platform. Variable genes were selected by using the method SP:SAMPLEPREP_SUMMARY described in (42). Briefly, a logistic regression model was fit to the cellular SP:SAMPLEPREP_SUMMARY detection fraction as a function of total numbers of unique molecular SP:SAMPLEPREP_SUMMARY identifiers (UMIs) per cell. Outliers from this curve (i.e., genes expressed in SP:SAMPLEPREP_SUMMARY fewer cells than expected given the number of UMIs) were genes that contained SP:SAMPLEPREP_SUMMARY more variance than proportionally expected, and therefore were particularly SP:SAMPLEPREP_SUMMARY suited for reducing the dimensionality of the dataset. We used a threshold of SP:SAMPLEPREP_SUMMARY deviance of -0.15 and determined the variable genes independently for each of SP:SAMPLEPREP_SUMMARY three experimental replicates. The genes that were at the intersection of these SP:SAMPLEPREP_SUMMARY three replicate gene lists (i.e., global variable genes) were used for SP:SAMPLEPREP_SUMMARY downstream analysis. The expression matrix was restricted to the subset of these SP:SAMPLEPREP_SUMMARY global variable genes, and then centered and scaled before performing principle SP:SAMPLEPREP_SUMMARY component analysis (PCA) using Seurat’s RunPCA() function. After PCA, the SP:SAMPLEPREP_SUMMARY number of significant principle components was determined to be 5 using the SP:SAMPLEPREP_SUMMARY elbow method. The data were then visualized as a 2D embedding of the significant SP:SAMPLEPREP_SUMMARY principle components using t-SNE (43) via the RunTSNE() function in Seurat. #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 blank 8 blank 8-1 blank 9 blank 10 human CSF 1 human CSF 2 human CSF 3 human CSF 4 human CSF 5 human CSF 6 human CSF 7 human CSF 8 human CSF 9 human CSF 10 human CSF 11 human CSF 12 human CSF 13 human CSF 14 pooled sample QCa pooled sample QCb pooled sample QCd pooled sample QC 1/5 dilution pooled sample QC 1/3 dilution pooled sample QC 1/10 dilution a pooled sample QC 1/10 dilution b human CSF 15 human CSF 16 human CSF 17 human CSF 18 human CSF 19 human CSF 20 pooled sample QC 1a pooled sample QC 1b pooled sample QC 1c pooled sample QC 1/3 dilution 1a pooled sample QC 1/10 dilution 1a pooled sample QC 1/10 dilution 1b Factors Factor:- Factor:- Factor:- Factor:- Factor:patient2_1 Factor:patient2_2 Factor:patient2_3 Factor:patient4_1 Factor:patient4_2 Factor:patient4_3 Factor:patient12_1 Factor:patient12_2 Factor:patient12_3 Factor:patient13_1 Factor:patient13_2 Factor:patient13_3 Factor:NJ3 Factor:N9 Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:CSF3 11.22 Factor:CSF5 11.27 Factor:"lymphoma, patient 1" Factor:CSF2 10.03 Factor:"lymphoma, patient 2 2020.02.07" Factor:CSF4 11.27 Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- 1-methylnicotinamide N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F """2,3-BPG_unc""" N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 2-aminobutyric_acid N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 2-hydroxybutyric_acid N/F N/F N/F N/F 37687070 58961607 N/F 25479065 60547418 53316375 N/F 21212784 N/F N/F N/F N/F 33181738 N/F 24820900 18330415 19821448 16068030 13659576 N/F N/F 65781107 N/F 85188265 238620375 17263396 19051591 39941644 46210972 35919513 11497048 N/F N/F 2-hydroxyglutarate N/F N/F N/F N/F 3752712768 3321292329 3382659429 3022322143 3081395509 2675237344 3227342198 3224301405 3875710890 3905436720 3509457745 3273432348 3470617964 3175349014 3217506686 3468269242 3406634001 2124379843 1382682461 572598305 545088398 2120153348 938493990 1480239336 23601564 1200383573 1123137048 1215270175 1198241577 1204338452 532389162 N/F N/F 2-oxoadipate_unc N/F N/F N/F N/F N/F N/F N/F 7599919 N/F 24370315 7356221 6534175 N/F N/F 724472 N/F N/F N/F 4618129 4540174 5254508 2792816 1461020 560558 801017 15550192 1205717 15846296 N/F 1732368 N/F 6486104 6049911 6958871 3014914 N/F N/F 2-oxobutyric_acid_unc N/F N/F N/F N/F 37839338 34045364 41888379 31755103 47262971 48291410 33677094 32393805 32708140 40388419 38406691 31423129 35896369 40128694 37804789 32454560 37783623 20155296 9790340 2026436 N/F 23933969 35628433 36049886 N/F 35472514 33576077 24123720 28104920 25093268 6325003 N/F N/F 3-hydroxybutyric_acid N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 22537631 N/F N/F N/F N/F N/F 19444804 N/F N/F 3-hydroxyisobutyric_acid N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 11745153 N/F 25585437 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 3-methyl-2-oxopentanoic_acid N/F N/F N/F N/F N/F 3162530 N/F 21732497 50854091 44466567 36626123 35048793 14369968 29098610 21895944 18345493 31942342 3689413 22021398 23107860 22508334 13559940 9085915 2275996 3808442 39230100 20108807 107017611 18955397 26715289 26869026 36197244 37977930 39345941 12254532 N/F N/F 3-phosphoglycerate N/F N/F N/F N/F 383460 403112 N/F 1033162 447352 4112761 790066 757005 812252 N/F N/F N/F N/F 374594 562541 556602 292752 N/F N/F N/F N/F 1350050 478286 2090705 N/F N/F 279797 565184 758065 657641 190544 N/F N/F 3-ureidopropionate N/F N/F N/F N/F 1130309 1211288 563656 652468 2053797 958999 1243740 1028239 698712 3738290 1710883 1056576 871588 1339811 1243771 1304046 1289598 623501 432657 90022 N/F 1597594 1334916 N/F N/F 1776608 1434829 1199475 1106844 1340856 322132 N/F N/F 5-Hydroxyindole-3-Acetate_unc N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 6-phosphogluconate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F acetoacetate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Acetyl CoA N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F acetylalanine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F acetylaspartate N/F N/F N/F N/F 1612949 1705884 2154653 3276159 1844210 3271798 3314178 2975431 4581242 1515483 1749669 2359719 2609454 2386186 3012372 2838545 2660656 2264873 1751998 492306 N/F 3472771 N/F 2621019 508671 N/F N/F 1579963 1553694 1413612 1028978 N/F N/F acetylcarnitine N/F N/F N/F N/F 43366651 83200182 1596598 19776411 322039920 15721639 340015604 272783645 177340736 71774444 39647228 37692364 192689775 84103791 121882215 121410985 125705941 77088110 50582750 13248729 11605707 95597366 129238035 684984681 43291962 260076991 168446890 234278800 244343720 244578799 73858081 N/F N/F acetylglutamate N/F N/F N/F N/F 1126959 1186265 1334838 2589178 5394182 3423123 2895747 3966141 5163658 1213406 2779878 2022607 1414706 1506118 3674779 1819658 2813581 1598644 837963 126327 N/F 2500227 1779333 2759138 348310 1459743 567149 1762890 1383668 1514251 693862 N/F N/F acetylglycine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F acetylmethionine N/F N/F N/F N/F N/F N/F N/F 88852 1067042 425019 256928 N/F N/F N/F 323542 N/F N/F 206332 494992 146355 277754 N/F N/F N/F N/F 744972 N/F 443745 N/F N/F N/F N/F N/F N/F N/F N/F N/F acetylserine N/F N/F N/F N/F 15579851 20925996 4933766 20690272 22608983 15578563 7721635 9845990 8061652 12759471 16347137 14495685 15425183 25387832 14082282 14325100 13784486 11298487 7477930 2729215 2079209 12842108 20938967 8259149 31972169 24722325 23521689 15230883 16969265 12872433 7994588 N/F N/F adenine 402847 348050 347980 346933 770238 780329 N/F N/F 571731 N/F N/F 500411 336435 N/F N/F N/F N/F N/F 761481 504360 1147225 N/F N/F N/F 259101 844239 N/F N/F 2610397 N/F 452905 411081 N/F 466568 N/F N/F N/F adenosine_unc 240080 228828 183696 227769 N/F N/F N/F N/F 768500 449003 187235 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 70512 N/F N/F N/F 362601 N/F N/F N/F N/F N/F N/F N/F N/F ADP-ribose_unc N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F ADP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F AICAR N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F alanine-13C3-15N N/F N/F N/F N/F 53515032 59064529 61287932 43398786 56858797 52466580 41430077 40528545 54598394 57436840 56290090 47661957 54076067 56534830 65340732 48548607 56115599 23933366 17613188 3106257 2261682 29707407 30411535 23329557 31463534 26945147 29541373 27964193 28330737 28593195 8148634 N/F N/F alanine 59182 N/F N/F N/F 89819660 105641934 7372501 61777394 175968790 83223608 84926944 59183415 92050543 83810681 58583631 47151855 35990268 87920521 95550091 73279880 78869175 34153850 22745944 5273796 3884007 57805812 95848922 138487633 38410303 67673456 61669530 78734946 74141144 81315781 21628342 N/F N/F allantoin N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F alpha-keto-isovalerate N/F N/F N/F N/F N/F N/F N/F 31401407 41241029 38228898 23295951 20316375 6225793 29292919 36596747 24900728 35833365 N/F 24084888 22104837 21725378 9979391 6568055 1987843 1869588 33600026 27508282 58876374 21213833 32350516 40500045 34178642 33132399 36108927 10785860 N/F N/F Alpha-Ketoglutarate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 4022756 N/F N/F N/F N/F N/F Alpha-Lipoic Acid_unc N/F N/F N/F N/F 3759082 2920095 3450296 2349258 4166773 3763190 2578734 3707588 5803977 3182299 3129087 3144947 3060508 3671736 3447049 2529099 3377341 2175411 841235 N/F N/F 2147691 2457637 2895465 N/F 2560024 2471445 2360003 2242313 2474842 475224 N/F N/F amidoadipate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F AMP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F anserine_unc N/F N/F N/F N/F 1019195 564475 N/F 669344 1442799 1217915 40813234 31902713 44397652 3478426 6006903 4717320 2724150 2727403 12276805 10779437 9521573 5913151 3884427 648684 325216 6031738 963190 12852837 216661 2268890 5315561 4903581 4698536 4983449 1781549 N/F N/F arginine-13C6-15N4 N/F N/F N/F N/F 879029658 993676957 947877260 788305477 958685497 886042999 816952103 750233115 908920346 908388998 997974822 849599858 953854024 924405270 1063643024 873342980 896600640 474925952 376752285 138077176 111721245 592469337 622216496 571028800 718351664 593392665 604316100 634017580 634826681 615465724 239749423 N/F N/F arginine 1002197 685612 1333775 858931 450402231 523150968 51858317 298619929 880898642 485103005 627282340 465735082 626744925 407177841 382212710 367217464 156493058 518857692 535734058 441733146 452260724 237598644 190164981 69995580 56420170 392869492 477077529 737565082 240561405 364895914 413957726 452718071 450578594 436455413 176596432 N/F 841438 argininosuccinate_unc N/F N/F N/F N/F 2856865 2926816 261316 1464814 1849784 1128042 1836358 876628 1923621 1786204 2109421 2134568 1257154 3279468 1726450 1867687 1722301 1189705 797525 269738 157456 1634843 2481272 416312 102625 1671512 2545990 1848293 2035245 2011716 750823 N/F N/F ascorbate_unc N/F N/F N/F N/F 1.32E+11 1.30E+11 1.36E+11 1.21E+11 1.39E+11 1.22E+11 1.30E+11 1.26E+11 1.17E+11 1.34E+11 1.32E+11 1.25E+11 1.34E+11 1.36E+11 1.32E+11 1.29E+11 1.32E+11 82400022577 62440733174 23533216392 23977168832 96657159064 1.00E+11 98306946887 66363573 98149133719 98568471931 86756247016 87329280253 89507918268 39534953323 N/F N/F asparagine N/F N/F N/F N/F 40919271 49685255 5003429 20677458 189316121 24642323 52655903 43600401 48606069 55978819 39865025 29194716 25254764 38152354 55957824 48544451 48266579 27060801 20110447 4717637 4327689 23125494 45656936 154935116 2281625 53899858 52455540 54345490 55294767 59427968 19472627 N/F N/F aspartate-13C6-15N4 N/F N/F N/F N/F 31810325 36598476 34345550 27335261 36063227 34620635 30664408 28834202 32328075 31487209 33186130 29556274 32094942 33243312 30657311 32412031 31098743 17413095 11789341 4446079 3625459 21875376 21326088 20306792 75222642 21829313 22665880 24140943 22234920 23206602 9095598 N/F N/F aspartate N/F N/F N/F N/F 3056171 2806109 1848300 1546826 2657142 1120627 1767536 1664379 1705156 1763122 537950 1058879 2227903 929951 1549919 1943318 1160794 1065710 517331 413442 409095 1208700 1140975 2258770 1283258 2074455 1467427 1758031 1735141 1689997 693616 N/F N/F asymmetric dimethylarginine (ADMA) N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F ATP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F beta-alanine N/F N/F N/F N/F 2337584 2972656 1662717 1205652 5605956 2577614 3870075 2506917 3075753 2306753 1436155 1103832 1624746 2285152 3969442 2139501 3258181 2447700 1294762 262331 389235 2112797 4135540 9235363 N/F 2129103 1919298 3215136 3592362 2455125 976027 N/F N/F betaine N/F N/F N/F N/F 193784645 205202381 55428453 233519095 577878166 386848257 707141031 553615844 524734428 337166433 336644149 280519575 124624914 273460490 361246979 344633592 355077540 169997262 103691568 16409861 14655151 555800946 221989953 1509674292 136102786 365195074 254646475 510608598 512070638 514057122 168151856 15273166 17146059 biotin N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Butyrylcarnitine N/F N/F N/F N/F 5483947 6527658 756799 2830922 46363351 2249180 24003274 19266125 21306720 6613055 4471886 4110081 11468197 10544665 12187460 12034070 10725006 5975838 3931700 1495828 1294755 9092678 5475430 54187040 3260640 11813708 9696783 15062122 15563652 15348460 5300311 N/F N/F C5 Carnitines N/F N/F N/F N/F 4376901 5132421 1061841 1188920 16776586 1986692 20516658 20095179 16584993 5817790 3361277 2523095 7430963 7157282 8506502 8315440 8435467 4327719 2793560 N/F 1391388 9635860 2329263 27757306 2183992 7023332 5942530 8883484 9387679 9019519 3307227 N/F N/F cAMP_unc N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F carnitine 176427 217531 116516 147519 249836765 289904319 25516681 66611314 945651684 86258668 971261081 898972193 733920926 201550058 138320393 122753765 301558227 260530834 420060242 387864316 372070821 191359692 125707381 32016448 30911049 317454455 258673857 2903458719 144176495 368627350 367078243 690705850 709112303 732272199 256291589 103016 50188 carnosine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F CDP-choline N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F CDP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F choline N/F N/F N/F N/F 75773039 81327267 26754437 81220917 174291030 98406919 142782565 120533330 134514180 110099647 110537449 100843036 57825421 98050902 111469452 105134440 97340570 33383003 23119226 4501277 N/F 105786252 79126333 218318704 27945580 86941191 86588762 85240493 96751274 95916602 20815041 N/F N/F cis-aconitate N/F N/F N/F N/F 34407270 37725347 50966350 29110948 53750984 47097731 60436023 53684144 48723137 32356079 36192050 25668215 25125095 32333290 39579251 43650879 35841842 22087666 15322363 3136848 3109642 41942967 38157287 25166078 20991749 41672626 39667346 35853780 35887812 32077426 13078418 N/F N/F citrate N/F N/F N/F N/F 1318708665 1486346042 200838020 650584892 1970863318 771370277 1136959022 864302890 928110308 1434525200 1295292019 1021080786 1207864961 1295620173 1238316623 1112300666 1094313047 537314275 342874056 28693578 31353147 644005911 2017923469 611853823 707163060 1597099718 1377863010 1211865895 1303882612 1211767841 329875312 N/F N/F citrulline N/F N/F N/F N/F 67184826 76259975 14263596 35424261 202650704 52733362 190279733 120656623 140380497 77371509 59303250 70956211 52676967 68101180 106501885 85581205 88808467 43133404 26785988 3955715 3128582 44797018 83279007 296164115 7589418 104472592 85898086 101278955 111190026 110412284 25371085 N/F N/F CMP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F CoA-Ellmans_unc N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Coenzyme A N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F creatine 915842 852690 1003240 649256 2614130301 3038820473 295603581 1936021716 2817294251 2175492781 2114311242 1642114875 2406986876 2713742374 2243106915 2058316018 1587767875 3156309916 2356099288 2198116198 2167336965 1121095036 781904768 209632520 192846209 2718822495 3314926965 2520953926 2118334630 2322263557 2647299934 2543625806 2611192478 2660565149 946856744 597859 N/F creatinine N/F N/F N/F N/F 893072101 974293993 119157662 956258830 1248788722 814735367 1020017144 912720554 951571214 805999471 947145426 846637676 698192822 1321721971 1107701411 860447283 929718260 454997378 345302963 246173588 219137205 855292251 562575827 530504287 1796888100 836245692 880363477 701954985 708070262 698822561 359344946 N/F N/F CTP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F cystathionine N/F N/F N/F N/F 253855 252442 N/F 1765105 515017 5527206 6308581 6804590 2374760 215310 507150 622391 129269 594842 2157982 1919839 1794717 690808 402070 71720 N/F 5686851 154466 14366635 N/F N/F 191096 3066481 3224279 3026315 691291 N/F N/F cysteic_acid N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F cysteine-glycine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F cysteine_13C3_15N1 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F cysteine_unc N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F cystine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 194251 377446 92516 100101 1559310 1128008 41862932 253639 844148 1252858 8599134 8532913 7346436 3735493 N/F N/F cytidine N/F N/F N/F N/F 9314248 9786357 1499273 208652041 13495030 541288885 8302372 5638294 8841180 10118288 9579306 7958069 768518 13129991 83013052 67500042 73747891 38415799 28566299 7491944 4997479 3781309 8308584 2921205 4420553 8141439 6999717 6151139 6903779 5425676 1393145 N/F N/F cytosine_unc N/F N/F N/F N/F 4526526 4784231 777480 49327737 8364538 133578158 4202440 2819003 4881161 5112876 4875553 4065263 574047 6521530 23360979 18284996 20321057 9659896 6920217 1311511 976708 1403181 3771205 1314329 1607801 3396110 2445742 2562863 2763181 1949027 541881 N/F N/F dATP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F dCTP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F dCytidine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 223173 N/F N/F N/F N/F N/F N/F N/F N/F dihydroorotate_unc N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F dihydroxyacetone_phosphate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F dimethylglicine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F dTMP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F dTTP N/F N/F N/F N/F 2269465 2758221 2838252 2577899 2165356 1703337 2392444 2484705 2730464 2712595 3111124 2985755 2428927 2209637 2479832 2355938 1866092 3020567 2746227 3381083 2025731 2119527 1624959 1995551 6526 1525723 1255242 1741580 2015541 1808320 2466520 N/F N/F dUMP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F erythrose_4-phosphate_unc N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F F6P_G1P_unc N/F N/F N/F N/F 198154 234767 N/F 128914 254766 47805 53514 69354 71067 N/F 96337 120831 135431 200554 92879 87386 143841 36422 N/F N/F N/F 107977 309468 182972 103707 124922 143217 144671 132109 120646 N/F N/F N/F FAD N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F folic_acid N/F N/F N/F N/F N/F 415862 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 277763 218050 181781 184266 N/F N/F 123408 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F formyl_methionine N/F N/F N/F N/F N/F N/F N/F 2034814 2837559 1902171 1579729 1493589 665617 N/F 1988334 1074628 N/F 1101106 1265299 864486 1862283 437793 N/F N/F N/F 2535884 N/F 3855506 1041285 1585059 877000 1714595 1185114 1544391 584599 N/F N/F """Fructose 1,6-bisphosphate""" N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F fructose N/F N/F N/F N/F 10299947 13109142 1005590 6774720 2922299 6353750 5284821 4611046 2884065 5261587 3763925 3957542 3460124 5754454 4307358 3076665 4677694 2845590 2256495 592999 194243 1992854 17022074 N/F 9016251 2639613 4683627 2259954 3618583 4348177 1576140 N/F N/F fumarate N/F N/F N/F N/F N/F N/F N/F 5466382 N/F 16751293 7337782 8788086 7692612 N/F N/F N/F N/F N/F 6702694 6397970 6294456 2693929 1867553 1359930 N/F 10358678 N/F 6354718 N/F N/F N/F 3566351 4134544 6189077 2257847 N/F N/F gamma-aminobutyric_acid N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F gamma-glutamyl-alanine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F GAR N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F GDP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Glucose 6-phosphate N/F N/F N/F N/F 108887 125327 N/F 52928 117604 30778 48905 69381 33745 30138 27789 33264 45069 138074 59552 72910 53463 26943 N/F N/F N/F 65093 132866 452385 43773 53703 63878 113525 79154 140331 50537 N/F N/F glucose N/F N/F N/F N/F 102996946 113467479 8189430 85922501 61112122 113982600 72226738 59247105 80194448 57722247 60001782 44515771 36661704 84156730 80153461 69454258 70420725 40536175 28235137 11128710 9324283 45683893 67277006 33163726 101081481 45502413 64033867 55655792 54997579 56142530 24028051 N/F N/F """glutamate-13C5,15N""" N/F N/F N/F N/F 35067478 36215400 36149960 30556528 36522332 33938826 32988531 30204579 33454729 33500246 33015176 31432914 35356487 36179140 34483643 35462390 33369566 19115948 12825525 4518508 3716494 23958000 24613047 22928396 76741649 23600565 22731307 25089134 24891901 24866233 9925067 N/F N/F glutamate N/F N/F N/F N/F 4558754 3640779 N/F N/F 5103672 N/F 4155857 3442447 4684140 N/F N/F N/F N/F 4702563 3623003 N/F N/F N/F 1828258 N/F N/F N/F 7363994 14622279 1102383 8101390 7952733 7737706 8509415 8069470 3027915 N/F N/F glutamine 155408 168886 193285 118827 5748409157 6397788953 985552274 4818736547 7742329543 6302693805 6974971192 6262452922 7010958455 7325300034 7093288646 6030129197 4338976525 6802522864 6994163685 6178313181 6108050323 3678043957 2894684353 1097816084 939040804 4854519999 5542704393 3992021937 2442091901 5014665538 5875264192 4807206791 4808002345 4943142171 2367670139 121844 N/F glyceraldehyde_3-phosphate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F glycerate N/F N/F N/F N/F 642220555 672652660 468872626 416122948 548325936 523645603 545257417 483493909 552769438 467079127 483280131 464710424 496205885 652337248 540065662 519666224 540733167 260595145 182269289 47707498 45139634 759605841 775222435 100109769 35530351 718367717 797901837 542265182 543106655 545450991 158664207 N/F N/F Glycerol 3-Phosphate N/F N/F N/F N/F 2386705 2553006 N/F 2164844 2137811 2839523 1387706 1324018 1725624 1781555 1271610 1183046 1400872 2118368 1756920 1540645 1622729 789483 498561 100496 102030 1605330 3173539 1144476 943952 1448508 1770467 1721960 1708637 1709629 616547 N/F N/F Glycerophosphocholine 225953 245612 230185 192417 3387337 7423744 7051428 12692450 13719554 90833950 32210733 8454996 12344531 6091114 7066742 5216338 6143624 6802004 52516783 46589994 55224546 8734300 3560787 985876 749830 46324635 10330843 38658698 N/F 9520958 11723922 20248198 16075611 20525578 3767332 N/F N/F glycine N/F N/F N/F N/F 5098989 6860044 5121542 3469867 23499550 5984128 8097602 8369629 6060274 7020052 4758643 4292329 15080523 133569329 24334424 18748055 19332022 5211096 2824288 450856 337598 2553219 4194231 12327644 191249 4177558 2863763 3617927 3556028 3698394 582790 N/F N/F glycine_13C2-15N N/F N/F N/F N/F 11634923 13200795 14034783 8326233 11256886 8873943 8856431 8073422 8840843 13660417 11580464 11061310 11443365 6698904 12471336 9752189 10079941 2993899 1621039 171230 145136 5063875 4355435 4203349 1413629 4496198 4673298 3605936 3847913 3466146 640534 N/F N/F GMP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F GSH-13C2_15N N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F GSH N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F GSH_13C2-15N-Ellmans N/F N/F N/F N/F 11043066 12646254 11583719 8515545 12921863 10480727 9766395 9585300 10594767 11442086 10870594 9724496 10887053 11668574 12374129 10770949 10169029 3907484 1992560 208347 212432 5321823 5469403 4866239 N/F 5285530 5749169 4119428 4374557 4196168 647005 N/F N/F GSH_Ellmans N/F N/F N/F N/F 217503 198103 178092 316951 363316 1024752 618736 557932 572186 272552 236510 210760 254201 283247 408924 382398 412267 112145 N/F N/F N/F 301636 90140 211674 N/F 122667 142435 78920 128804 128706 N/F N/F N/F GSSG N/F N/F N/F N/F N/F 10195 6324 N/F N/F 22341 7099 N/F 10281 6758 7145 N/F N/F 9039 24217 N/F N/F N/F N/F N/F N/F 24649 N/F N/F N/F N/F N/F N/F N/F 11624 N/F N/F N/F GTP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F guanidinoacetate N/F N/F N/F N/F 3127211 3718110 345602 1694403 37097158 5409938 29747225 24273547 24330389 1171759 1013317 1559038 1234910 1595971 11497817 9150934 9723108 5066330 3070570 725112 489653 3876560 1001540 44507606 319650 1518244 2001372 7984843 8359056 8015615 2860326 N/F N/F guanine N/F N/F N/F N/F N/F 461462 N/F N/F 1383385 N/F 501542 N/F N/F 350917 N/F N/F N/F N/F N/F 397374 N/F N/F N/F N/F N/F N/F N/F 624248 170937 N/F 190145 249778 279047 259548 N/F N/F N/F guanosine N/F N/F N/F N/F 641114 827642 N/F 189778 2148353 72947 796226 612997 604482 599813 308879 284297 56750 766037 789475 755649 798919 360187 239878 19846 N/F 95862 371327 1356904 65472 291485 423658 635606 486749 617783 80087 N/F N/F histidine-13C6-15N3 N/F N/F N/F N/F 385129278 440231431 402888622 329470072 408746564 306562165 336195208 313045480 345849113 402291627 402343181 393885627 400042339 382829621 430284568 376381723 388947847 228813824 185117145 60953288 39390415 266033996 215630866 213167229 242288886 201145337 238272912 242261851 244693855 278407719 116892361 N/F N/F histidine N/F N/F N/F N/F 109149991 123710673 16480786 82980222 265286812 114343004 191498936 131181042 185650886 125284262 141972012 99304193 48102269 106858715 144051304 130685268 132585317 77072193 60724519 19661747 14830616 87049913 82735318 240084667 49077486 128501615 106546477 113195669 141660002 115533399 57621464 N/F N/F homocitrulline N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 942646 839361 N/F N/F N/F N/F 2399903 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 1101671 N/F N/F N/F N/F N/F N/F N/F N/F N/F homocysteine N/F N/F N/F N/F N/F 149521 N/F 393382 728647 335981 895941 700737 734904 317524 221104 402311 105482 679035 562076 336983 602809 310855 247517 N/F N/F 668420 406839 1299985 N/F 808608 342646 435389 705182 608873 36007 N/F N/F hydroxyproline_gammaALA N/F N/F N/F N/F 650852 494590 617225 841275 1907655 789268 1476930 1321235 948160 1025335 554359 1033827 817941 1216874 1183721 1044787 956323 881041 N/F N/F N/F 614212 703500 2915866 N/F 1297287 951362 1368376 1075927 1274206 708770 N/F N/F hypotaurine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 1597794 N/F N/F N/F N/F N/F N/F N/F N/F N/F hypoxanthine N/F N/F N/F N/F 24665805 20368115 1965039 28663523 77916237 34250484 10546504 10825476 18330395 11627393 19112847 20080973 7724709 27180140 22499439 21089191 22161662 53881592 53886551 21610860 22241539 57448559 19033358 36501015 182362707 24783461 58301083 56752093 58368052 56716557 48374962 N/F N/F IMP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F indolelactate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F inosine N/F N/F N/F N/F 7830059 8064734 576050 2976086 6363891 1593996 3124670 2181125 2288154 4891062 5244957 4656023 2084815 5854584 4659704 5156047 5299384 2405146 1373651 256006 384436 991979 4841769 21328279 6961026 2875119 5579682 6671447 6511540 6437301 2542293 N/F N/F isocitrate_unc N/F N/F N/F N/F 9105290 15926295 N/F N/F 28205355 N/F 12250543 N/F 11070283 20294592 13044813 N/F 7887572 21158823 N/F 12133889 20395281 N/F N/F N/F N/F N/F 13527256 N/F N/F 9298466 8620281 N/F 11365753 11509310 N/F N/F N/F Isoleucine-13C6-15N N/F N/F N/F N/F 840641306 896581345 784342484 668954745 883782591 765046325 759777583 662493999 859334745 1199053835 783558373 743541352 785398741 800980574 946350378 743649508 891295010 294198359 193754348 47971273 31741217 398343919 368246167 381667503 318322381 364155646 372653298 358985078 365417048 350284573 77582443 N/F N/F isoleucine N/F N/F N/F N/F 47023722 46119123 5876995 17130187 228176715 26936315 77899754 58246324 49181342 75413971 36227208 32894551 44081093 63083053 68922147 51220466 62721982 18134154 11708562 2779571 2349704 25096062 40293949 116104512 16353811 63962850 47607688 48119463 53705180 44451860 7789371 N/F N/F Itaconic Acid N/F N/F N/F N/F 3001450856 2692583957 2983165499 2474809881 2550406656 2020457377 2848575728 2693436284 3086055416 3311083845 3021002384 2775598217 2873846255 2633423468 2688640850 2684825973 2677347982 1514846127 1102983592 422101220 399855007 1701711804 678961734 1061970543 19886906 937819499 804044086 874121271 909244012 924998874 384065935 N/F N/F Kynurenic Acid N/F N/F N/F N/F 79324 102078 36683 236424 1644582 1602488 528196 381379 514337 606608 755064 384160 N/F 229812 893181 484257 664090 246827 218129 98435 15529 1688516 41613 1056311 N/F N/F N/F 364708 501002 350949 152324 N/F N/F kynurenine N/F N/F N/F N/F 840983 689349 N/F 738901 25456684 3641957 3518411 3113294 2852654 3277076 1602956 1274613 611020 184309 3897160 3242342 4241592 3877033 3111697 646577 285960 8227667 1202194 39771393 284159 7255683 2381367 9883294 10396381 10404708 3036834 N/F N/F lactic_acid N/F N/F N/F N/F 2644750990 2879594193 213721389 2322945454 4493028983 2809286199 2488302701 1786111454 2086853763 1957066809 1745270734 1335832746 1128918407 2548388741 2169858038 2182894196 2147289742 1415406658 1022036590 334378917 321365859 2003879482 2302140270 6868780118 2696114866 3440891087 1763683884 3213235315 3139810941 3132825305 1281172532 N/F N/F leucine-13C6-15N N/F N/F N/F N/F 478472160 499796307 420184761 445202935 458603170 486762758 453190665 440476083 460819545 430757151 455545959 458522439 413257241 442802329 506990849 427488538 467603066 336498650 242901335 45348097 34358885 400622865 364782605 373720045 301844021 343689791 349092349 365614044 361047673 373593932 90358570 N/F N/F leucine N/F N/F N/F N/F 58465850 69918558 6812421 54604147 218933902 47761207 89556237 68500223 74687265 94868299 48484277 46007216 51022939 60426997 73025139 68396507 73819146 48597303 32597669 6085793 3088117 58085237 87621719 235721223 33207798 118959388 112278459 110189598 103711370 109113809 22596181 N/F N/F lysine-13C6-15N2 N/F N/F N/F N/F 154355973 187240935 159466455 127343407 192052826 157170947 148816462 127743227 163540095 173245535 171703736 151623931 163148240 174115127 190119724 154295170 157055135 68146219 42779907 13120554 9858573 97211827 98695377 95152119 101017294 92761164 89004189 95012853 101623380 97783424 25246170 N/F N/F lysine N/F N/F N/F N/F 79053162 101186402 11183531 61337866 238073809 88433334 91758386 74017098 96778956 84413142 70635841 56744433 53041330 93404894 101151914 81592513 83263957 35872017 22754434 6867294 5477451 61273838 100026113 257492981 50720383 85524762 77924683 103295891 109209012 106292074 28167021 N/F N/F malate N/F N/F N/F N/F 24224706 24333494 18260710 67677790 26313439 221109134 122706039 116299413 113390905 23601715 N/F 23423006 23554199 27086970 69472553 62885619 59429125 37832071 29122522 7268178 7381653 134358375 48779260 92054874 3961969 44212364 46502661 61880132 62669299 64715123 26464827 N/F N/F mannose N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Methionine sulfoxide N/F N/F N/F N/F 105916917 125153620 10116665 2876888 23076303 2681738 33097599 27821604 42776934 11701839 8033161 7253714 6179620 65341608 46550593 29906000 36965545 12718720 9002215 1607635 876701 1988226 4946958 10277789 873617 6641707 4309699 5334928 5300757 5431565 1061021 N/F N/F methionine-13C5-15N N/F N/F N/F N/F 1155198368 1189825458 1087273713 810395035 1186993364 897267003 956091541 858085743 1237464217 1169927980 1038783091 902462130 1003493016 1073972044 1306847437 928882113 1176482131 382904039 269338000 66077413 41027849 424409648 389369467 471629925 385240339 378010562 366868627 386559979 377496504 387681085 102948610 N/F N/F methionine N/F N/F N/F N/F 66155087 81014155 3532232 34551302 307233197 38164940 90233734 80379681 78754604 139126630 61326092 40215122 47424995 51097830 99132821 70376991 89947519 29238574 20220252 4698374 2946197 39216308 61942686 164479705 22242401 56086924 55835896 60060509 58354319 60173439 15900886 N/F N/F methylthioadenosine N/F N/F N/F N/F 316747 1114205 N/F 280001 639138 781915 600807 363402 654676 1339370 537633 152679 368431 716084 991378 688139 805630 172398 135682 N/F N/F 2323063 950163 456267 1015651 N/F 1922314 911657 939327 1017517 411630 N/F N/F myo-inositol N/F N/F N/F N/F 43194767 46313625 3965001 23553181 32436524 34816664 28447495 21953543 40251085 45143710 37253611 23010889 37962884 54724275 33190075 34387938 33914488 17543514 12836874 4484917 4447113 21150355 26293791 20602833 133794695 36602056 36996423 31643176 32397695 30458102 12712320 N/F N/F N-acetylcysteine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N-acetylglutamate N/F N/F N/F N/F 917650 870956 1254564 1999050 3192562 3137941 2452383 3533134 4613927 1211824 2033316 1843044 1266830 2689595 4528914 1833340 2405487 1826622 1146370 N/F N/F 1859450 1826297 2701375 350291 1459743 649961 2090694 945510 1693813 666240 N/F N/F N-acetylglutamine N/F N/F N/F N/F 12850248 15399604 2388032 12303297 12462504 7151198 8496008 6340710 8981681 9175312 8828679 8852711 9561113 18701175 10300916 8929470 10203515 5622354 4089641 906348 1159502 8574980 11116020 1396368 7828664 10111092 11088361 9447171 9642917 8859962 3730648 N/F N/F N-acetyllysine N/F N/F N/F N/F 4214240 4409466 605458 1440833 18491718 2511779 5239839 4018139 3987676 4495898 3146047 2420296 4629635 2844275 5263789 4127726 4546663 1383444 929582 200961 N/F 2437296 4665221 9246246 1180764 4790800 3661356 4527239 4340114 4612951 819923 N/F N/F N-acetylmethionine N/F N/F N/F N/F N/F N/F N/F 255412 1067042 425019 256928 125814 90281 94461 287716 N/F N/F 258402 524309 N/F N/F 96906 99311 N/F N/F 744972 N/F 443745 N/F N/F N/F 189173 214655 158422 N/F N/F N/F N-acetylornithine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N-acetylphenylalanine N/F N/F N/F N/F N/F 314286 110713 126841 396894 161219 141752 139745 263970 248228 183317 72506 N/F 340234 170328 N/F 168698 120178 N/F N/F N/F N/F 79937 N/F N/F 164530 222463 N/F N/F N/F N/F N/F N/F NAD+ N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F NADH N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F NADP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F NADPH N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F niacinamide N/F N/F N/F N/F 2029070 1879283 981066 1012161 2871536 2162454 2393941 2382856 3553110 2273890 2658872 1540913 2183484 2543736 2317305 3454716 2054822 1014396 932466 N/F N/F 1978508 2653896 5468922 504822 5438947 2299136 2657352 3105913 2407309 777843 N/F N/F Nicotinic Acid N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F O-phosphoethanolamine_unc N/F N/F N/F N/F 806038 1535873 N/F 1353305 4718208 3469644 536583 N/F 1125073 692484 311136 N/F 1097315 1284868 1087965 1028301 1802614 612849 417043 N/F N/F 2415982 2642446 2878195 747984 1534735 2206036 1951254 2060844 2022676 776414 N/F N/F ornithine N/F N/F N/F N/F 10941981 11944209 4164962 10597498 31847959 16305978 21733620 13906179 19317264 14334321 11135418 10326965 31622431 10937028 18618747 15551029 14839084 7326672 4177619 1031187 774790 9765277 9587174 29939201 4370022 18013669 14399072 14758253 15591914 13777836 3242431 N/F N/F orotate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 631837 638010 N/F N/F N/F 265837 N/F N/F N/F N/F N/F 1532696 N/F N/F p-aminobenzoate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F palmitate N/F N/F 2225123 3246900 N/F N/F 1828362 N/F N/F 3226549 1883870 N/F N/F N/F 2090824 N/F 1982795 N/F N/F 1406623 N/F N/F N/F N/F N/F 5718316 N/F 5163032 2463131 4581781 8817876 N/F N/F 4461266 N/F N/F 3045102 Pantothenate N/F N/F N/F N/F 15776536 17186178 N/F N/F 4664485 N/F N/F N/F N/F 6306069 5125275 3676127 3042609 3309684 5061057 5160953 4973695 1190458 2345886 N/F N/F 2475326 1991590 4083040 N/F 2377907 3274358 1949524 3098272 2278205 N/F N/F N/F Phenylacetyl glutamine N/F N/F N/F N/F 6004851 7255030 1126287 5134273 9816535 8149574 22626982 37446165 28832270 7255381 8276815 8948357 21196281 3486614 13045582 13884468 13070026 6186249 3608852 773734 886151 6560149 12898484 95159926 1930269 9561031 33169233 25651738 23688971 26260461 9199438 N/F N/F phenylalanine-13C9-15N N/F N/F N/F N/F 669773659 751370841 686172828 562843727 734219070 659205210 618994829 553177226 652790294 677095231 646279858 595951220 656050599 682838117 765209705 631054567 676545747 398471855 449175686 202938578 118299973 434548958 411999196 425015453 693919765 419191458 423455057 464295675 475599819 464748108 344786861 N/F N/F phenylalanine N/F N/F N/F N/F N/F N/F N/F N/F 36638034 28126882 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 10544558 8042262 6910916 N/F N/F N/F 34840782 N/F N/F N/F N/F N/F 13450354 N/F N/F phosphocholine 129552 72572 93118 N/F 26464866 27507258 2756953 36248951 45327845 48943563 16867752 11580831 22899049 16838412 25693636 17779889 15873339 41460012 34212042 25866221 27895156 8957955 4362905 642625 628356 44154541 24797839 65386258 3326282 9995844 21906029 23596788 26214685 24734966 4565709 N/F N/F phosphocreatine N/F N/F N/F N/F 1104471 1027870 N/F 941327 1145530 275725 97358 N/F 169268 2209255 1158670 969547 543131 1888313 796265 831478 668106 235759 N/F N/F N/F 745612 6876840 604784 614359 712366 2415821 1997842 2142685 2023667 538570 N/F N/F phosphoenolpyruvate N/F N/F N/F N/F 330097 432761 N/F 2474146 703812 7007272 1420691 1715244 1583913 209368 329760 321853 N/F 570531 1366716 1338167 1246826 555952 301070 N/F N/F 2345743 500133 1943063 N/F N/F 205618 989472 875359 776192 217421 N/F N/F phosphoethanolamine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F phosphoserine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Picolinate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Pipecolate N/F N/F N/F N/F 1194303 2108238 427975 1265834 3523979 1577393 7112553 3345466 4239808 2238095 1332002 1721914 528302 1040163 3556479 1970970 2341975 1363664 947359 N/F N/F 2044258 2099007 28962157 585488 2723201 1920773 6376820 6204479 6159386 1531508 N/F N/F proline-13C5-15N N/F N/F N/F N/F 1571069407 1793057961 1554863057 1220637858 1505766450 1443594658 1419216372 1205505033 1163115456 1583469658 1492763266 1345803015 1534497127 1568147462 1588236216 1243529770 1416348554 626104203 442898766 111316067 83569070 902420360 890467182 840207967 805586285 879940230 898939055 860531711 909257410 919611623 240258664 N/F N/F proline N/F N/F N/F N/F 20932535 24285093 8457596 8315667 565262249 9398626 174839189 82158215 88958795 56383369 26347088 17847869 14612782 30604246 98902772 74467230 82136845 32580361 21155077 4334489 2748938 13524015 18981697 1260784833 4926390 69142293 45968406 221064523 237823981 242351745 62665859 N/F N/F propionylcarnitine N/F N/F N/F N/F 3162104 4692913 N/F N/F 12632987 N/F 20400667 17535088 14703428 3502366 1480753 1085910 6078990 5181044 5999222 6331287 6679965 3350081 2529730 720931 934713 6344332 3523800 64607544 3868734 6404030 6809343 13557748 13547607 14650250 6070249 N/F N/F PRPP_unc N/F N/F N/F N/F 23228 N/F N/F 17137 N/F N/F N/F N/F N/F N/F N/F 37786 26319 N/F 40238 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F pseudouridine_unc N/F N/F N/F N/F 2111065 2337562 194918 1867790 4774161 1077966 1574168 1050911 966963 2160200 2004922 2083562 6301062 2659311 2427923 2278075 2224706 1695157 1686483 621877 600841 1705485 3417330 1486728 7023371 3392348 3662670 2943436 3054274 2411932 1490301 N/F N/F Pyridoxal N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 1111279 N/F N/F N/F N/F N/F N/F N/F N/F Pyridoxine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F pyruvate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 38563994 N/F N/F N/F N/F N/F N/F N/F N/F Riboflavin N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Ribose 1-phosphate_unc N/F N/F N/F N/F N/F N/F N/F N/F N/F 44401 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 154295 N/F N/F 22624 N/F N/F 48022 N/F N/F N/F Ribose_Ribulose 5-phosphate_3Me-Lys N/F N/F N/F N/F N/F N/F N/F N/F N/F 44401 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 154295 N/F N/F 22624 N/F N/F 48022 N/F N/F N/F S-Adenosyl-L-Homocysteine N/F N/F N/F N/F 1436458 1381068 N/F 127145 632094 164861 584647 842108 807623 747275 553305 348629 501171 1181798 967886 498664 735285 252683 93645 N/F N/F 323094 N/F 1054295 438714 N/F 308225 226102 362116 317506 89098 N/F N/F S-Adenosyl-L-methionine N/F N/F N/F N/F 1786833 1807483 N/F 2355710 3210090 2559532 6071661 5731666 5943117 2776461 3616259 1175176 492616 3796794 3229912 2797103 2885816 2106346 1965341 500082 410843 5395654 752888 2233238 3176218 1683998 2477489 3046545 2608713 2609835 1502084 N/F N/F S-methylcysteine_unc N/F N/F N/F N/F 48148 149531 N/F 408981 728661 336001 936015 700786 751193 355843 221112 472369 142514 713780 562097 357565 632549 328424 255213 N/F N/F 668497 421467 1344783 N/F 823592 354708 540036 737146 632608 37084 N/F N/F saccharopine_unc N/F N/F N/F N/F 3683476 4311481 476874 2663311 4016565 2672649 1944866 1579877 1503575 1739848 2523384 1865549 1583905 3491854 2213143 986235 1953561 1478321 1364007 338773 136740 3374470 4272081 201379 282679 2449655 2623754 2009849 2596209 2593392 565521 N/F N/F sarcosine_unc N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Sedoheptulose-7-phosphate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 42248 N/F N/F N/F N/F N/F N/F N/F N/F N/F serine-13C3-15N N/F N/F N/F N/F 80159012 92359730 89550195 59237051 80933669 64687365 60935826 57314316 67434146 86816674 78402371 73341909 80071656 67829836 89970353 72504511 72079022 24635295 12727678 1213850 856996 35830954 34093247 31162502 6264079 34616299 35316891 28336471 30170193 27718187 3550534 N/F N/F serine N/F N/F N/F N/F 53369758 61142832 20280981 47799106 72759572 97086395 96784416 86717647 89714662 68890057 61937070 46372271 59541063 45802309 82904468 65935725 65793744 23771918 12345240 934971 678902 65586769 46005642 43866925 3681252 44300316 39287287 34626576 36859201 35711452 4778012 N/F N/F sorbitol N/F N/F N/F N/F 68678613 80538601 4889731 57580929 48834966 37723522 20400697 12924634 18564984 41987003 34176071 24633172 38182877 49523114 38188847 38036823 37560115 20038679 13752761 3957079 3846944 17383761 51042592 3118869 35859913 24138380 32510594 27502382 27667216 27072278 8925295 N/F N/F succinate 1057869 2058809 N/F N/F 66655862 58118832 60504297 53517216 52236983 51174777 76402125 80209809 96913733 68553470 62480465 60554181 61005336 57868575 64107629 66676336 71661611 35709620 30411139 12200960 12812804 40329629 21607424 22550606 2545898 24257090 22265219 25661762 25869691 28144521 11159879 N/F 1659194 taurine N/F N/F N/F N/F N/F N/F N/F 2497951 8779748 4427681 8545978 3625432 3496770 1050279 1297160 N/F 996135 506065 1035609 516317 1084808 N/F 894048 N/F N/F 318549 N/F 19302477 13895408 2628061 4129581 5740449 4670725 4671331 668606 N/F N/F thiamine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F threonine-13C4-15N N/F N/F N/F N/F 250121909 287498219 230879095 193851212 229278018 245881619 208975467 183596904 261996539 250564584 243913099 210576000 211822545 272941065 295915299 230494454 241420591 82005388 55709088 10366594 6507687 119324171 110486761 95765304 87743568 97804039 119082104 109336768 111264776 109862958 26779815 N/F N/F threonine N/F N/F N/F N/F 163863320 206336984 15595687 58491021 363643059 120864793 95470872 123959459 160270796 178406127 154354099 77383217 114492165 125011034 173727774 142769165 138260988 40584960 25322751 3957079 2720526 123855234 224102512 124776742 32988779 131339882 168207202 156067456 131408809 130543407 22375667 N/F N/F thymidine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 54331 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F trans-urocanate N/F N/F N/F N/F 33382572 21935450 23411442 14581362 41351801 11419503 22101340 9887049 21007418 7408449 4681579 5132741 30041638 12590069 21150435 17152735 20481684 12609747 9302519 3565447 2067877 14334465 18628789 19705209 31274308 51434253 15673562 26594381 27726329 25017770 6970120 N/F N/F tryptophan N/F N/F N/F N/F 49772205 53077996 5132493 62159695 170254438 164806782 94643252 89477450 103608897 43979140 33669827 31376215 35769995 50057392 83924254 69384087 77170658 27172449 17570969 4338161 3212548 46015684 26821417 133371995 19740897 35696913 26577635 39228960 38703617 40781165 12060801 N/F N/F tyrosine-13C9-15N N/F N/F N/F N/F 645426785 704158276 623670938 476277076 506443279 508477102 520699592 461344463 363167467 638022863 638946026 577027212 570394547 611276084 630393817 492301781 551505163 244691891 167804857 37603485 28408630 327413988 257013461 271879597 261746293 270859797 279547277 288677236 286921571 293503450 83987892 N/F N/F tyrosine N/F N/F N/F N/F 152900522 170598872 14537966 111901879 349576473 223562765 215762903 174866900 106361133 180642720 140192840 93882165 69100598 115285626 178398294 139938963 156327516 69853020 47819544 10550470 8079026 117223048 81781339 233108190 50630324 103917326 79075895 112542087 107984612 110586385 32764910 N/F N/F UDP-GlcNAc N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F UDP-hexose N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F UDP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F UMP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F uracil N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Ureidosuccinic_acid N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F uric acid N/F N/F N/F N/F 58059199 78820064 16680188 25166685 234626106 41421348 456395287 295620391 360792508 61462692 46009748 52217010 248790510 88439132 160498508 150330973 151925851 90749611 74338536 28162328 27023909 102097058 79473794 259459145 65408485 169197677 139193439 140187314 137342220 142307225 57130750 N/F N/F uridine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 726270 N/F N/F N/F N/F N/F N/F N/F N/F UTP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F valine-13C5-15N N/F N/F N/F N/F 243042422 264693781 220260415 192100623 215366880 196350318 211350005 185537643 231731315 224430755 205087136 213537979 227625413 244387071 277416227 187309396 254375119 97289794 75099662 19691685 11773655 121795077 117879653 108456047 113218628 111966989 122955931 119950500 119133702 116319862 32504281 N/F N/F valine N/F N/F N/F N/F 48827164 62417406 13352455 39069780 242574475 38381986 89247444 63342581 90499628 94942138 60961930 59776082 53273756 79914847 90309103 60793230 86686345 38311851 18130075 4467011 N/F 31345699 55055001 208959843 24155482 118047309 78058177 89388713 82352650 86315248 14933529 N/F N/F xanthine N/F N/F N/F N/F 10141633 11829689 855244 9899632 50975341 16932957 14968665 12271161 17008507 10167040 10126042 10480694 6212250 14242670 15178855 13672445 14106397 9642239 7395932 2826029 2626420 18527459 4301014 14770750 32462630 15613696 19555056 13894102 13538940 12883976 5496615 N/F N/F xanthosine_unc N/F N/F N/F N/F 44416 54087 N/F 49217 137890 142118 102699 109848 162476 86774 83410 93219 N/F 76877 76330 59923 58566 35986 N/F N/F N/F 206869 N/F 233427 60823 29702 78903 104263 114740 98203 48112 N/F N/F MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name 1-methylnicotinamide """2,3-BPG_unc""" 2-aminobutyric_acid 2-hydroxybutyric_acid 2-hydroxyglutarate 2-oxoadipate_unc 2-oxobutyric_acid_unc 3-hydroxybutyric_acid 3-hydroxyisobutyric_acid 3-methyl-2-oxopentanoic_acid 3-phosphoglycerate 3-ureidopropionate 5-Hydroxyindole-3-Acetate_unc 6-phosphogluconate acetoacetate Acetyl CoA acetylalanine acetylaspartate acetylcarnitine acetylglutamate acetylglycine acetylmethionine acetylserine adenine adenosine_unc ADP-ribose_unc ADP AICAR alanine-13C3-15N alanine allantoin alpha-keto-isovalerate Alpha-Ketoglutarate Alpha-Lipoic Acid_unc amidoadipate AMP anserine_unc arginine-13C6-15N4 arginine argininosuccinate_unc ascorbate_unc asparagine aspartate-13C6-15N4 aspartate asymmetric dimethylarginine (ADMA) ATP beta-alanine betaine biotin Butyrylcarnitine C5 Carnitines cAMP_unc carnitine carnosine CDP-choline CDP choline cis-aconitate citrate citrulline CMP CoA-Ellmans_unc Coenzyme A creatine creatinine CTP cystathionine cysteic_acid cysteine-glycine cysteine_13C3_15N1 cysteine_unc cystine cytidine cytosine_unc dATP dCTP dCytidine dihydroorotate_unc dihydroxyacetone_phosphate dimethylglicine dTMP dTTP dUMP erythrose_4-phosphate_unc F6P_G1P_unc FAD folic_acid formyl_methionine """Fructose 1,6-bisphosphate""" fructose fumarate gamma-aminobutyric_acid gamma-glutamyl-alanine GAR GDP Glucose 6-phosphate glucose """glutamate-13C5,15N""" glutamate glutamine glyceraldehyde_3-phosphate glycerate Glycerol 3-Phosphate Glycerophosphocholine glycine glycine_13C2-15N GMP GSH-13C2_15N GSH GSH_13C2-15N-Ellmans GSH_Ellmans GSSG GTP guanidinoacetate guanine guanosine histidine-13C6-15N3 histidine homocitrulline homocysteine hydroxyproline_gammaALA hypotaurine hypoxanthine IMP indolelactate inosine isocitrate_unc Isoleucine-13C6-15N isoleucine Itaconic Acid Kynurenic Acid kynurenine lactic_acid leucine-13C6-15N leucine lysine-13C6-15N2 lysine malate mannose Methionine sulfoxide methionine-13C5-15N methionine methylthioadenosine myo-inositol N-acetylcysteine N-acetylglutamate N-acetylglutamine N-acetyllysine N-acetylmethionine N-acetylornithine N-acetylphenylalanine NAD+ NADH NADP NADPH niacinamide Nicotinic Acid O-phosphoethanolamine_unc ornithine orotate p-aminobenzoate palmitate Pantothenate Phenylacetyl glutamine phenylalanine-13C9-15N phenylalanine phosphocholine phosphocreatine phosphoenolpyruvate phosphoethanolamine phosphoserine Picolinate Pipecolate proline-13C5-15N proline propionylcarnitine PRPP_unc pseudouridine_unc Pyridoxal Pyridoxine pyruvate Riboflavin Ribose 1-phosphate_unc Ribose_Ribulose 5-phosphate_3Me-Lys S-Adenosyl-L-Homocysteine S-Adenosyl-L-methionine S-methylcysteine_unc saccharopine_unc sarcosine_unc Sedoheptulose-7-phosphate serine-13C3-15N serine sorbitol succinate taurine thiamine threonine-13C4-15N threonine thymidine trans-urocanate tryptophan tyrosine-13C9-15N tyrosine UDP-GlcNAc UDP-hexose UDP UMP uracil Ureidosuccinic_acid uric acid uridine UTP valine-13C5-15N valine xanthine xanthosine_unc METABOLITES_END #END