#METABOLOMICS WORKBENCH milansavani_20251203_215717 DATATRACK_ID:6829 STUDY_ID:ST004507 ANALYSIS_ID:AN007556 PROJECT_ID:PR002836 VERSION 1 CREATED_ON January 2, 2026, 3:44 pm #PROJECT PR:PROJECT_TITLE Stable isotope tracing in human plasma-like medium reveals metabolic and immune PR:PROJECT_TITLE modulation of the glioblastoma microenvironment PR:PROJECT_TYPE Metabolomics Analysis PR:PROJECT_SUMMARY Background In vivo stable isotope tracing is useful for natively surveying PR:PROJECT_SUMMARY glioma metabolism but can be difficult to implement. Stable isotope tracing is PR:PROJECT_SUMMARY tractable using in vitro glioma models, but most models lack nutrient conditions PR:PROJECT_SUMMARY and cell populations relevant to human gliomas. This limits our ability to study PR:PROJECT_SUMMARY glioma metabolism in the presence of an intact tumor microenvironment (TME) and PR:PROJECT_SUMMARY immune-metabolic crosstalk. Methods We optimized an in vitro stable isotope PR:PROJECT_SUMMARY tracing approach for human glioma explants and glioma stem-like cell (GSC) lines PR:PROJECT_SUMMARY that integrates human plasma-like medium (HPLM). We performed 15N2-glutamine PR:PROJECT_SUMMARY tracing in GSC monocultures and human IDH-wildtype glioblastoma explants and PR:PROJECT_SUMMARY developed an analytical framework to evaluate microenvironment-dependent PR:PROJECT_SUMMARY metabolic features that distinguish them. We also conducted spatial PR:PROJECT_SUMMARY transcriptomics to assess transcriptional correlates to metabolic activities. PR:PROJECT_SUMMARY Results HPLM culture preserved glioma explant viability and stemness while PR:PROJECT_SUMMARY unmasking metabolic and immune programs suppressed by conventional culture PR:PROJECT_SUMMARY conditions. Stable isotope tracing in HPLM revealed TME-dependent and PR:PROJECT_SUMMARY TME-independent features of tumor metabolism. Tissue explants recapitulated PR:PROJECT_SUMMARY tumor cell-intrinsic metabolic activities, such as synthesis of immunomodulatory PR:PROJECT_SUMMARY purines. Unlike GSC monocultures, tissue explants captured tumor cell-extrinsic PR:PROJECT_SUMMARY activities associated with stromal cell metabolism, as exemplified by astrocytic PR:PROJECT_SUMMARY guanosine diphosphate mannose production in heterocellular explants. Finally, PR:PROJECT_SUMMARY glioma explants displayed tumor subtype-specific metabolic reprogramming, PR:PROJECT_SUMMARY including robust pyrimidine degradation in mesenchymal cells. Conclusions We PR:PROJECT_SUMMARY present a tractable approach to assess glioma metabolism in vitro under PR:PROJECT_SUMMARY physiologic nutrient levels and in the presence of an intact TME. This platform PR:PROJECT_SUMMARY opens new avenues to interrogate glioma metabolism and its interplay with the PR:PROJECT_SUMMARY immune microenvironment. PR:INSTITUTE UT Southwestern Medical Center PR:DEPARTMENT Children's Research Institute PR:LABORATORY McBrayer Laboratory PR:LAST_NAME McBrayer PR:FIRST_NAME Samuel PR:ADDRESS 6000 Harry Hines Boulevard, NL11.110K, Dallas, Texas, 75235, USA PR:EMAIL samuel.mcbrayer@utsouthwstern.edu PR:PHONE (214)-648-3730 #STUDY ST:STUDY_TITLE 15N2 Glutamine Stable Isotope Tracing in SXO210, UTSW63, TS516, and HK157 ST:STUDY_SUMMARY Background: In vivo stable isotope tracing is useful for natively surveying ST:STUDY_SUMMARY glioma metabolism but can be difficult to implement. Stable isotope tracing is ST:STUDY_SUMMARY tractable using in vitro glioma models, but most models lack nutrient conditions ST:STUDY_SUMMARY and cell populations relevant to human gliomas. This limits our ability to study ST:STUDY_SUMMARY glioma metabolism in the presence of an intact tumor microenvironment (TME) and ST:STUDY_SUMMARY immune-metabolic crosstalk. Methods: We optimized an in vitro stable isotope ST:STUDY_SUMMARY tracing approach for human glioma explants and glioma stem-like cell (GSC) lines ST:STUDY_SUMMARY that integrates human plasma-like medium (HPLM). UTSW63, TS516, and HK157 are ST:STUDY_SUMMARY human patient-derived glioma stem-like cells while SXO210 are glioblastoma ST:STUDY_SUMMARY organoid explants. We performed 15N2-glutamine tracing in GSC monocultures and ST:STUDY_SUMMARY human IDH-wildtype glioblastoma explants and developed an analytical framework ST:STUDY_SUMMARY to evaluate microenvironment-dependent metabolic features that distinguish them. ST:STUDY_SUMMARY We also conducted spatial transcriptomics to assess transcriptional correlates ST:STUDY_SUMMARY to metabolic activities. Results: HPLM culture preserved glioma explant ST:STUDY_SUMMARY viability and stemness while unmasking metabolic and immune programs suppressed ST:STUDY_SUMMARY by conventional culture conditions. Stable isotope tracing in HPLM revealed ST:STUDY_SUMMARY TME-dependent and TME-independent features of tumor metabolism. Tissue explants ST:STUDY_SUMMARY recapitulated tumor cell-intrinsic metabolic activities, such as synthesis of ST:STUDY_SUMMARY immunomodulatory purines. Unlike GSC monocultures, tissue explants captured ST:STUDY_SUMMARY tumor cell-extrinsic activities associated with stromal cell metabolism, as ST:STUDY_SUMMARY exemplified by astrocytic guanosine diphosphate mannose production in ST:STUDY_SUMMARY heterocellular explants. Finally, glioma explants displayed tumor ST:STUDY_SUMMARY subtype-specific metabolic reprogramming, including robust pyrimidine ST:STUDY_SUMMARY degradation in mesenchymal cells. Conclusions We present a tractable approach to ST:STUDY_SUMMARY assess glioma metabolism in vitro under physiologic nutrient levels and in the ST:STUDY_SUMMARY presence of an intact TME. This platform opens new avenues to interrogate glioma ST:STUDY_SUMMARY metabolism and its interplay with the immune microenvironment. ST:INSTITUTE UT Southwestern Medical Center ST:DEPARTMENT Children's Research Institute ST:LABORATORY McBrayer Laboratory ST:LAST_NAME McBrayer ST:FIRST_NAME Samuel ST:ADDRESS 6000 Harry Hines Boulevard, NL11.110K, Dallas, TX 75235 ST:EMAIL samuel.mcbrayer@utsouthwestern.edu ST:PHONE (214)-648-3730 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - SXO_MS_01 Sample source:SXO210 Organoids | Sample type:SXO210 24 Hours Preconditioning | Label:Unlabeled RAW_FILE_NAME(Raw file name)=SXO_MS_01.raw SUBJECT_SAMPLE_FACTORS - SXO_MS_02 Sample source:SXO210 Organoids | Sample type:SXO210 24 Hours Preconditioning | Label:Unlabeled RAW_FILE_NAME(Raw file name)=SXO_MS_02.raw SUBJECT_SAMPLE_FACTORS - SXO_MS_03 Sample source:SXO210 Organoids | Sample type:SXO210 24 Hours Preconditioning | Label:15N2 Glutamine RAW_FILE_NAME(Raw file name)=SXO_MS_03.raw SUBJECT_SAMPLE_FACTORS - SXO_MS_05 Sample source:SXO210 Organoids | Sample type:SXO210 24 Hours Preconditioning | Label:15N2 Glutamine RAW_FILE_NAME(Raw file name)=SXO_MS_05.raw SUBJECT_SAMPLE_FACTORS - SXO_MS_06 Sample source:SXO210 Organoids | Sample type:SXO210 120 Hours Preconditioning | Label:Unlabeled RAW_FILE_NAME(Raw file name)=SXO_MS_06.raw SUBJECT_SAMPLE_FACTORS - SXO_MS_07 Sample source:SXO210 Organoids | Sample type:SXO210 120 Hours Preconditioning | Label:Unlabeled RAW_FILE_NAME(Raw file name)=SXO_MS_07.raw SUBJECT_SAMPLE_FACTORS - SXO_MS_08 Sample source:SXO210 Organoids | Sample type:SXO210 120 Hours Preconditioning | Label:15N2 Glutamine RAW_FILE_NAME(Raw file name)=SXO_MS_08.raw SUBJECT_SAMPLE_FACTORS - SXO_MS_09 Sample source:SXO210 Organoids | Sample type:SXO210 120 Hours Preconditioning | Label:15N2 Glutamine RAW_FILE_NAME(Raw file name)=SXO_MS_09.raw SUBJECT_SAMPLE_FACTORS - SXO_MS_10 Sample source:SXO210 Organoids | Sample type:SXO210 120 Hours Preconditioning | Label:15N2 Glutamine RAW_FILE_NAME(Raw file name)=SXO_MS_10.raw SUBJECT_SAMPLE_FACTORS - MS_01 Sample source:UTSW63 Cells | Sample type:UTSW63 | Label:15N2 Glutamine RAW_FILE_NAME(Raw file name)=MS_01.raw SUBJECT_SAMPLE_FACTORS - MS_02 Sample source:UTSW63 Cells | Sample type:UTSW63 | Label:15N2 Glutamine RAW_FILE_NAME(Raw file name)=MS_02.raw SUBJECT_SAMPLE_FACTORS - MS_03 Sample source:UTSW63 Cells | Sample type:UTSW63 | Label:15N2 Glutamine RAW_FILE_NAME(Raw file name)=MS_03.raw SUBJECT_SAMPLE_FACTORS - MS_04 Sample source:UTSW63 Cells | Sample type:UTSW63 | Label:Unlabeled RAW_FILE_NAME(Raw file name)=MS_04.raw SUBJECT_SAMPLE_FACTORS - MS_05 Sample source:UTSW63 Cells | Sample type:UTSW63 | Label:Unlabeled RAW_FILE_NAME(Raw file name)=MS_05.raw SUBJECT_SAMPLE_FACTORS - MS_06 Sample source:UTSW63 Cells | Sample type:UTSW63 | Label:Unlabeled RAW_FILE_NAME(Raw file name)=MS_06.raw SUBJECT_SAMPLE_FACTORS - MS_07 Sample source:TS516 Cells | Sample type:TS516 | Label:15N2 Glutamine RAW_FILE_NAME(Raw file name)=MS_07.raw SUBJECT_SAMPLE_FACTORS - MS_08 Sample source:TS516 Cells | Sample type:TS516 | Label:15N2 Glutamine RAW_FILE_NAME(Raw file name)=MS_08.raw SUBJECT_SAMPLE_FACTORS - MS_09 Sample source:TS516 Cells | Sample type:TS516 | Label:15N2 Glutamine RAW_FILE_NAME(Raw file name)=MS_09.raw SUBJECT_SAMPLE_FACTORS - MS_10 Sample source:TS516 Cells | Sample type:TS516 | Label:Unlabeled RAW_FILE_NAME(Raw file name)=MS_10.raw SUBJECT_SAMPLE_FACTORS - MS_11 Sample source:TS516 Cells | Sample type:TS516 | Label:Unlabeled RAW_FILE_NAME(Raw file name)=MS_11.raw SUBJECT_SAMPLE_FACTORS - MS_12 Sample source:TS516 Cells | Sample type:TS516 | Label:Unlabeled RAW_FILE_NAME(Raw file name)=MS_12.raw SUBJECT_SAMPLE_FACTORS - MS_13 Sample source:HK157 Cells | Sample type:HK157 | Label:15N2 Glutamine RAW_FILE_NAME(Raw file name)=MS_13.raw SUBJECT_SAMPLE_FACTORS - MS_14 Sample source:HK157 Cells | Sample type:HK157 | Label:15N2 Glutamine RAW_FILE_NAME(Raw file name)=MS_14.raw SUBJECT_SAMPLE_FACTORS - MS_15 Sample source:HK157 Cells | Sample type:HK157 | Label:15N2 Glutamine RAW_FILE_NAME(Raw file name)=MS_15.raw SUBJECT_SAMPLE_FACTORS - MS_16 Sample source:HK157 Cells | Sample type:HK157 | Label:Unlabeled RAW_FILE_NAME(Raw file name)=MS_16.raw SUBJECT_SAMPLE_FACTORS - MS_17 Sample source:HK157 Cells | Sample type:HK157 | Label:Unlabeled RAW_FILE_NAME(Raw file name)=MS_17.raw SUBJECT_SAMPLE_FACTORS - MS_18 Sample source:HK157 Cells | Sample type:HK157 | Label:Unlabeled RAW_FILE_NAME(Raw file name)=MS_18.raw #COLLECTION CO:COLLECTION_SUMMARY SXOs were washed in ice cold saline prepared in LC-MS grade water (Thermo Fisher CO:COLLECTION_SUMMARY W6500), then snap-frozen and stored at -80°C until analysis. Accurate masses CO:COLLECTION_SUMMARY were obtained using an analytical balance. For GSCs, neurospheres were harvested CO:COLLECTION_SUMMARY from 6-well plates, followed by the addition of ice-cold saline prepared in CO:COLLECTION_SUMMARY LC-MS grade water. GSCs were transferred to microcentrifuge tubes and CO:COLLECTION_SUMMARY centrifuged for 1 minute at 21,100 × g at 4°C. Supernatant was aspirated, then CO:COLLECTION_SUMMARY cell pellets were snap-frozen and stored at -80°C. CO:SAMPLE_TYPE Cultured cells #TREATMENT TR:TREATMENT_SUMMARY SXOs or GSCs were first cultured for 24 hours in a mixture of 50% GOC and 50% TR:TREATMENT_SUMMARY SXO or GSC HPLM, then for 24 or 120 hours in 100% SXO or GSC HPLM, replacing TR:TREATMENT_SUMMARY HPLM every 24 hours. SXOs or GSCs were then transitioned to TR:TREATMENT_SUMMARY 15N2-glutamine-containing HPLM for 24 hours. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 80% LC-MS grade acetonitrile (Thermo Fisher A9554) prepared in LC-MS grade water SP:SAMPLEPREP_SUMMARY was added at 100µL per mg of tissue to snap-frozen SXOs on ice, followed by SP:SAMPLEPREP_SUMMARY homogenization by manual agitation. Homogenate was vortexed for 20 minutes at SP:SAMPLEPREP_SUMMARY 4°C, then centrifuged for 10 minutes at 21,100 × g at 4°C. Supernatant was SP:SAMPLEPREP_SUMMARY transferred to a fresh microcentrifuge tube and centrifuged again for 10 minutes SP:SAMPLEPREP_SUMMARY at 21,100 × g at 4°C. For GSCs, metabolites were extracted in 80% Acetonitrile SP:SAMPLEPREP_SUMMARY at a concentration of 1,000 cells/µL, vortexed for 20 minutes at 4°C, and SP:SAMPLEPREP_SUMMARY centrifuged for 10 minutes at 21,100 × g at 4°C. Supernatant was transferred SP:SAMPLEPREP_SUMMARY to a fresh microcentrifuge tube and centrifuged again for 10 minutes at 21,100 SP:SAMPLEPREP_SUMMARY × g at 4°C. For both SXOs and GSCs, final supernatant was transferred to a SP:SAMPLEPREP_SUMMARY glass vial for LC-MS analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Merck SeQuant ZIC-pHILIC (150 x 4.6mm,5um) CH:SOLVENT_A 100% water; 10 mM ammonium formate; pH 9.8 CH:SOLVENT_B 100% acetonitrile CH:FLOW_GRADIENT from 0 to 15 min mobile phase B was ramped linearly from 90% to 30%; from 15 min CH:FLOW_GRADIENT to 18 min, mobile phase B was held at 30%; from 18 min to 19 min, mobile phase B CH:FLOW_GRADIENT was ramped linearly from 30% to 90%; mobile phase B was held at 90% from 19 min CH:FLOW_GRADIENT to 27 min to regenerate the initial chromatographic environment. CH:FLOW_RATE 250 μl/min CH:COLUMN_TEMPERATURE 25 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive HF-X Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS Peaks were integrated using El-Maven software (0.12.0, Elucidata). Total ion MS:MS_COMMENTS counts were quantified using TraceFinder software (5.1 SP2, Thermo Fisher). MS:MS_COMMENTS Peaks were normalized to total ion counts using the R statistical programming MS:MS_COMMENTS language. Correction for natural abundance of the 15N isotope was accomplished MS:MS_COMMENTS using the R script Accucor. Total fractional enrichment was calculated by MS:MS_COMMENTS subtracting the fractional abundance of the M+0 isotopologue from 1 for each MS:MS_COMMENTS metabolite. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak intensity MS_METABOLITE_DATA_START Samples MS_01 MS_02 MS_03 MS_04 MS_05 MS_06 MS_07 MS_08 MS_09 MS_10 MS_11 MS_12 MS_13 MS_14 MS_15 MS_16 MS_17 MS_18 SXO_MS_01 SXO_MS_02 SXO_MS_03 SXO_MS_05 SXO_MS_06 SXO_MS_07 SXO_MS_08 SXO_MS_09 SXO_MS_10 Factors Sample source:UTSW63 Cells | Sample type:UTSW63 | Label:15N2 Glutamine Sample source:UTSW63 Cells | Sample type:UTSW63 | Label:15N2 Glutamine Sample source:UTSW63 Cells | Sample type:UTSW63 | Label:15N2 Glutamine Sample source:UTSW63 Cells | Sample type:UTSW63 | Label:Unlabeled Sample source:UTSW63 Cells | Sample type:UTSW63 | Label:Unlabeled Sample source:UTSW63 Cells | Sample type:UTSW63 | Label:Unlabeled Sample source:TS516 Cells | Sample type:TS516 | Label:15N2 Glutamine Sample source:TS516 Cells | Sample type:TS516 | Label:15N2 Glutamine Sample source:TS516 Cells | Sample type:TS516 | Label:15N2 Glutamine Sample source:TS516 Cells | Sample type:TS516 | Label:Unlabeled Sample source:TS516 Cells | Sample type:TS516 | Label:Unlabeled Sample source:TS516 Cells | Sample type:TS516 | Label:Unlabeled Sample source:HK157 Cells | Sample type:HK157 | Label:15N2 Glutamine Sample source:HK157 Cells | Sample type:HK157 | Label:15N2 Glutamine Sample source:HK157 Cells | Sample type:HK157 | Label:15N2 Glutamine Sample source:HK157 Cells | Sample type:HK157 | Label:Unlabeled Sample source:HK157 Cells | Sample type:HK157 | Label:Unlabeled Sample source:HK157 Cells | Sample type:HK157 | Label:Unlabeled Sample source:SXO210 Organoids | Sample type:SXO210 24 Hours Preconditioning | Label:Unlabeled Sample source:SXO210 Organoids | Sample type:SXO210 24 Hours Preconditioning | Label:Unlabeled Sample source:SXO210 Organoids | Sample type:SXO210 24 Hours Preconditioning | Label:15N2 Glutamine Sample source:SXO210 Organoids | Sample type:SXO210 24 Hours Preconditioning | Label:15N2 Glutamine Sample source:SXO210 Organoids | Sample type:SXO210 120 Hours Preconditioning | Label:Unlabeled Sample source:SXO210 Organoids | Sample type:SXO210 120 Hours Preconditioning | Label:Unlabeled Sample source:SXO210 Organoids | Sample type:SXO210 120 Hours Preconditioning | Label:15N2 Glutamine Sample source:SXO210 Organoids | Sample type:SXO210 120 Hours Preconditioning | Label:15N2 Glutamine Sample source:SXO210 Organoids | Sample type:SXO210 120 Hours Preconditioning | Label:15N2 Glutamine 1-Phenylethanol 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 769100.1437 3231323.196 18751165.36 5257382.135 9721324.88 2069289.298 27046980.87 14735849.53 28433679.47 2-Hydroxybutyrate 5262525.059 12545672.25 4420159.276 3911134.174 6029808.863 3112072.286 8972499.085 14681398.83 7119443.303 9066700.227 15755984.45 11201774.2 7669585.553 4961234.554 7127240.331 11497017.07 9714900.294 13331477.88 2431234.478 5913465.287 3963346.171 2156525.974 7608503.643 7355593.686 3237591.124 2588521.509 2326772.985 2-Hydroxyglutarate 12358962.53 37474141.4 13581035.72 13085069.59 16521750.18 9521274.452 16947927.97 22818618.24 15422783.25 17992661.76 20796580.43 16852166.53 10091697.94 9966206.379 10224300.49 19631914.7 13486608.59 9099565.745 4331278.963 6321397.783 19438867.75 6934193.039 5229142.888 4611238.538 19924954.46 7799491.873 10701228.05 2-Mannosyl-3-phosphoglycerate 122951.0894 682336.7036 307835.6893 232966.3724 378618.8362 325691.995 3050736.315 7267240.414 2768964.151 4350304.7 5865280.818 1931963.563 215858.4299 206543.4005 123807.1037 844159.3686 554591.6889 505429.667 0 666081.3855 6557813.202 582923.414 753743.7017 102178.1102 3095684.036 1597974.286 1996020.066 3-(2-Hydroxyphenyl)propanoate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8199174.641 45927102.44 15827746.21 33775442.79 66171681.78 16853651.11 20225520.62 52828242.99 44188072.72 3-Hydroxybutyrate 1234875.055 2630822.812 1238303.074 1097413.174 1470161.215 903099.5684 1654270.793 2577267.26 1380240.023 1687580.515 2597057.71 1932304.42 1736929.683 1160268.066 1564783.918 2481824.066 2070683.504 2923222.916 2331650.823 5734997.163 3838758.636 2105659.301 7418707.683 7089498.889 3162155.137 2542584.702 2255613.47 3-Hydroxycarnitine (16:0) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8853838.432 9288774.35 170196986.6 18435266.35 60888032.72 0 173113400.2 205919502.4 206378479.9 3-Hydroxycarnitine (18:1) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8737968.658 16339098.11 293888917.1 27489840.99 147209704.7 0 348010335.3 483795937.3 483620706 3-Hydroxycarnitine (4:0) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1973449.628 1795048.222 301980545.6 23184768.28 61159626.12 234809.2209 127507523 309102321.7 172539779.2 3-Hydroxycarnitine (5:0) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148754.6231 193864.7994 25847419.13 901413.3138 741705.3204 83255.93226 39223502.57 4993109.079 6713275.643 3-Hydroxycarnitine (6:0) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133898.85 463670.7493 50293388.18 3228386.61 3106491.46 143268.7199 55060513.26 39455412.67 48108435.22 3-Hydroxycarnitine (8:0) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 93581.36483 418759.0237 25394578.8 1947965.92 4447708.396 31020.94773 23909708.84 21306991.95 29017255.22 3-Hydroxymethylglutarate 17352848.38 44519596.62 19160802.44 14747558.44 18875933.84 14636265.87 35577740.8 47153285.86 25093130.14 34888009.21 46130418.11 31029706.06 16336435.12 13708940.93 16742432.05 27579986.6 20024942.4 18611368.07 7792203.924 8108012.76 130356608.7 25519277.38 12249993.71 3480182.397 85549162.07 37200555.34 44728863.71 3-Methyl-2-oxovalerate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36902291.68 83220458.23 192855641.2 79919154.31 123695490.3 42466997.12 155148534.1 213561319.2 122869626.3 3-Sulfinoalanine 1071916.599 1500157.985 590634.6107 538990.7194 891204.8365 654820.7358 10638170.55 13265453.16 6315809.686 7098386.163 12032354.86 7516033.153 10828915.54 6827531.406 10724588.71 22890238.22 14354796.27 17374870.75 218661.02 2181697.522 35367451.64 8152742.719 4347397.57 235048.3091 30957237.14 14057464.09 22065092.02 4alpha-Hydroxyformyl-4beta-methyl-5alpha-cholest-8-en-3beta-ol 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25539453.74 169190897.2 1929239585 327993060.3 322895242.4 69623.54063 2721640878 1019976578 818150291.2 5-Aminolevulinate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2681264.281 6309382.037 29988477.68 11355576.36 8503295.179 3509978.87 34252325.97 21583300.24 27062944.04 5-Aminopentanoate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4906238.57 5744859.952 63672876.45 11200169.55 16864555.4 9052296.809 52577163.99 57584497.1 42454177.05 5-Methylcytosine 75146.09272 98231.20766 82823.21944 30853.28363 89059.11774 57719.16039 5053401.095 14496821.03 5143878.456 6738070.656 9093294.537 5220493.895 649380.5933 518188.2135 620916.7358 1132729.604 843041.4161 635927.5726 0 0 0 0 0 0 0 0 0 Acetylaminoadipate 19273451.32 66548223.95 23218268.23 23881742.68 33771719.4 24536895.49 8740474.528 11141686.29 5184405.796 9302696.681 14010866.7 9190075.468 2092620.072 1803856.257 2785335.322 6589411.051 3949936.263 4900826.881 679062.1146 1190295.701 78393882.51 7990326.795 4228335.556 98865.17355 47873238.9 13526061.83 14977919.61 Acetylcarnitine 164613724.4 519600686.4 211695181.9 155656311.9 215390730 156782249.4 414943616.5 536566348.9 255147855 363157792.6 551941161.8 385749881.4 120639009.5 105090728.8 172037402.7 286923662.7 209440345.2 161936704.2 163641162.2 438715967.6 11891882079 2783958608 2096582211 25329617.25 5868059153 7567781996 5496238158 Adenosine 13684308.76 19433751.77 10230590.16 10742210.28 14150061.76 9401152.435 127853336.4 265701443 118187326.8 271682876.5 420292158.9 404237199.7 17080592.41 7673532.531 12787546.04 34539269.36 27533924 77981028.15 1549467.753 41236664.5 187517636.5 36191043.73 485780996.3 858195.3118 237965480.2 129334627.2 64908737.87 Adenosine diphosphate 751724.9127 3316607.73 1645730.721 1516632.049 2164427.045 1887720.76 74877317.91 97807103.99 32421205.59 58800124.54 112157374.8 18949129.07 2199395.102 1591805.262 2475881.036 6531750.682 4098474.244 4772543.032 0 203488.8068 2442442.142 135524.6137 315632.7489 36225.83304 4339556.986 6607793.038 5536415.294 Adenosine diphosphate ribose 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1516215.766 5621845.072 5505323.792 3456775.169 54354.31655 3080533.654 5201723.735 2127892.871 Adenosine monophosphate 1052271.071 1067641.924 970619.2548 1388029.314 1113189.787 1373498.47 204215896 313867041.3 134519070.4 268073075.5 424433202.4 216723802.8 2618297.398 1896385.088 1588071.603 3450056.3 2406415.286 4278423.394 1054644.476 12596901.53 5310832.856 8460201.134 33208766.75 553521.7706 9606067.839 27667334.68 23135408.43 Adenosine triphosphate 6498069.638 49709064.34 19344335.35 14435901.02 25607402.81 22944181.56 18951833.94 18153162.46 9387085.949 13300792.98 19650486.4 4173053.624 27163530.76 18101722.41 35168049.27 111796777.7 58666889.12 69502443.52 23476.39812 0 7334895.024 34057.5963 0 0 9262115.41 3400483.122 3939909.692 ADP-ribose 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 91678.43583 1056968.77 3608926.355 3276718.869 2762393.72 71879.27285 2822031.147 3617398.747 1956438.175 Alanine 110386750.9 234108407.3 78616443.12 86012273.4 94233691.3 76790133.56 328599507.4 383084559.7 157106771.8 226598117.1 379383293.1 260147772.4 189051632.4 106626826 191209361.3 389553906.5 227083018.4 301773020.6 38303993.77 101821177.8 516577358.6 161662128 185239228.9 32956615.87 690643723.3 452795572.3 612571959.1 Allantoin 245052.0444 504807.3274 158941.0051 229788.9622 280425.1517 326903.9313 484594.8204 924528.0297 513749.368 729138.0791 779135.9512 600424.8737 737234.8947 650686.5238 728817.224 901837.9606 804103.1568 1012895.188 595382.525 754220.7815 789919.9667 81472.0772 828112.0834 707605.9073 363665.502 263291.5384 168976.2934 Allothreonine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8378797.581 15665389.14 42210862.24 10754368.58 21490577.38 21916123.56 81089681.47 46120789.47 59280147.84 alpha-Ketoglutarate 12674833.92 35518250.28 10830611.07 7600098.256 12861168.06 6799905.551 5015891.952 5022445.998 2349949.274 6210274.993 8345949.515 4486500.573 2830932.481 2122690.018 3138130.594 6884867.64 4489095.896 3152632.816 771197.2728 2872018.874 5589188.359 2535694.522 2786211.492 624370.9306 8519592.029 7618326.899 8477936.634 Aminoadipate 1439983.987 1710858.42 892497.0072 682677.9652 832710.89 980973.2484 144147661.1 183662149 66297494.34 108248965 193275836.1 126710355.3 6777653.504 2159758.551 5331875.752 8847569.957 5580444.339 7580873.991 2260073.917 7539825.15 245785281.4 54789810.28 26475824.65 0 117186632.5 97752443.1 93943804.24 Arabitol 3332251.402 11854256.39 4127142.258 11263503.76 4859916.296 5113459.6 3412909.029 18514275.21 7694982.323 10153163.5 7846287.241 3622228.114 5971539.065 4413275.979 4366540.486 5176235.323 4422841.34 2212516.929 0 0 0 0 0 0 0 0 0 Arginine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 67324965.4 192967008.4 799430069.8 181504793.4 326666424.8 113135649 1503993247 832559259.6 1098384812 Argininosuccinate 124697.3816 860395.3822 143833.2474 65735.86997 142690.8798 133500.8793 4063727.308 4776846.159 2306947.051 3297175.266 4696350.955 2091618.842 1723115.333 860069.5189 1440260.781 7334221.219 2630885.315 3144402.897 0 11440.89864 612699.7518 15794.24098 45536.90165 0 1919190.645 477766.6432 781341.3661 Asp-Pro 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 69377.1226 191750.1556 1012920.438 237389.9034 340909.9516 89406.70331 1625363.635 756865.6366 1337944.067 Asparagine 10714913.26 25851568.83 6529080.97 7941812.733 9956296.851 7653861.477 32261382.18 36561568.54 14059226 21025254 37904823.28 31068555.61 36252127.4 20380048.72 38562139.58 76899416.5 48572571.97 60031009.62 10575253.08 59751952.39 10984499.5 2386357.555 251127633.8 42242394.78 185882062.3 16692528.81 24403463.1 Aspartate 111241268.8 280109929.5 138216685.7 81313316.68 123313326.6 108763580.7 412418889.9 473086641 273544117.6 363372213.6 479684173.2 354822721.8 209215629.7 147178536.3 224423764.2 357651464.1 263325437.2 359571650.3 7029648.126 11541104.55 41481567.29 9833948.337 16646888.22 10627304.62 76595753.12 31404260.82 39256718.98 Aspartylglycosamine 229175.5907 693870.0125 203681.7618 139438.7107 249173.7649 155979.8303 58815.3733 133010.6976 83237.60484 88240.83953 104987.1552 192369.5569 410574.0001 359818.6279 615407.6116 1242764.565 581757.0616 864248.4123 0 0 0 0 0 0 0 0 0 Azelate 1791892.081 3056779.582 2083599.713 2700478.173 1864110.183 1810499.906 1936219.479 4783809.574 1938043.464 2561631.67 3193782.73 1656494.347 2014307.274 1968515.108 2463948.885 2255378.505 2027199.204 1504352.204 14595927.74 12386142.7 8729756.691 10552780.13 12793659.34 19233349.1 10201646.78 8312338.17 22549980.52 beta-Alanine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37299735.61 100297218.9 508654375.5 158882275.4 181831189.3 31941787.23 680501269.5 442583734.1 600596077.2 beta-Glycerophosphate 2464214.057 4111724.144 2730798.675 1816623.21 1933628.947 1494528.793 748861.9441 803570.965 604392.2943 652568.0947 717167.1876 646546.7478 429499.7931 427138.5318 447955.8825 709164.0181 529261.3808 490512.0466 1128741.863 3059045.418 38101792.06 6451257.856 5715771.504 1872894.523 33614806.67 20292049.4 22734231 Betaine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 850890748.2 904488436.1 3377082212 1303392269 1615120025 516445042.8 3730853195 4066754031 3720466821 Biotin 160026.3903 551406.8899 174905.1369 155307.4108 195903.5226 136492.6759 771629.8333 1443822.941 623931.531 916030.5616 1412705.89 948510.801 327498.8824 190398.3061 412909.963 614494.4399 394166.3626 546079.3492 0 0 0 0 0 0 0 0 0 Carnitine 166446382.3 490073241.6 181280852.5 162080847.6 249397391.8 140581541.1 649011757.1 1100837437 487455730.6 719406966 1024329886 624257415.1 387543972.2 239556408.8 403094626.9 646013091.3 485697063.8 655980510.6 246768176.1 1082318577 9769124640 3154450689 2565482332 226031407.2 10584517263 8027343572 7371929880 Carnitine (12:0) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 651695.8386 2123621.477 157155729.1 8718244.705 7255138.715 95134.44322 168195640.4 122365929.4 66477615.45 Carnitine (14:0) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5562562.536 19149952.83 1828030199 123224647.3 88760662.35 69057.05618 1663965243 1249426986 714906011.4 Carnitine (16:0) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50697559.77 120336837.5 6689708519 1044789055 639634845.1 1055822.31 6587349405 4948453274 2848922411 Carnitine (16:1) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6561994.47 22300505.36 1957725759 128591778.8 137608648.5 4068712.148 2127721715 1579267951 925410105.5 Carnitine (17:0) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1358409.255 4403660.494 170281486.1 27878124.82 12019479.18 68184.58769 346697990.1 94274338.6 89102402.51 Carnitine (18:0) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56535526.94 783886230.8 11918360865 1825771799 1782554389 378144.3526 12648232206 6548923014 5344058904 Carnitine (18:1) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44307672.13 308492236.9 8422484571 1193009386 1490724340 95228.20922 9751326920 8506934895 4839792778 Carnitine (20:0) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2214755.133 52515601.06 1107982873 90748324.71 127339340.3 0 509642535.5 497942592.8 366591107.7 Carnitine (3:0) 590167.2525 2247054.335 883269.6635 604682.2644 1150873.141 844911.0968 41129174.17 45437512.85 22756121.87 30291048.36 50420334.32 38139543.86 2957346.006 1652215.789 3416806.275 6985643.616 4070449.107 5466792.017 1330070.365 6008593.337 406894260.9 37977386.54 13177264.7 345694.5175 569508078.4 201892850 270761507.5 Carnitine (5:0) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17813622.38 28231116.32 123811234.9 30123604.43 31569479.01 38304286.31 192971777 55781264.31 53329709.62 Carnitine (6:0) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1591879.729 2769198.3 44021186.77 5109026.546 2404437.071 1551410.658 36395376.54 19342498.55 17098009.23 Carnitine (glutaryl) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179276.4443 681022.501 42898516.09 7281570.262 1546545.183 0 55233959.48 9636389.871 17422198.87 CDP-ethanolamine 3754027.367 14848878.96 5696011.104 4692906.268 8210103.862 5322633.71 9466410.152 13363203.09 6025980.025 10404990.77 13987436.7 7254888.343 4581452.376 3681705.82 6469463.038 14601636.12 10388024.9 7472024.556 0 64752.78419 2849901.621 83045.91865 506154.9469 0 3199414.081 1707962.341 2457342.795 cis-4-Hydroxyproline 7665480.989 14425125.32 6441984.915 7711974.871 5465348.016 5782329.277 19981785.46 19693298.4 9813393.649 12508335.52 16708033.1 15019073.31 17137190.8 10271524.18 16191245.63 17102645.32 16706616.98 10797923.35 2719888.591 6339780.609 29912175.81 11362472.75 8478310.658 3519842.867 34333514.85 21211789.19 27266801.58 Citicoline 5279588.705 14960536.72 5452912.323 5063116.876 8493612.042 6466323.353 2480285.116 4858302.373 1946005.925 4150221.829 4722838.329 2293116.695 852869.6857 932323.5751 791210.7505 2833782.372 1980367.561 1496701.847 53760.17247 149740.9978 3833738.533 695274.7876 628728.0542 52304.78271 4889788.262 1410626.855 3695603.055 Citramalate 12358962.53 37474141.4 13581035.72 13085069.59 16521750.18 9521274.452 16947927.97 22818618.24 15422783.25 17992661.76 20796580.43 16852166.53 10091697.94 9966206.379 10224300.49 19631914.7 13486608.59 9099565.745 4490259.43 6524475.401 19572160.46 7144521.506 5544738.641 4705501.197 19945381.9 8049539.469 10756346.91 Citrate/Isocitrate 28405007.19 202355931.1 42776733.8 26826432.98 55007123.54 33420102.08 68690353.16 117115421.2 41238017.78 59897620.04 108646527.5 30287414.6 30089179.23 15490074.57 35250952.95 97791224.74 55119893.27 71024187 0 0 0 0 0 0 0 0 0 Citrulline 59826420.86 110908592.4 6828846.77 26737033.08 24046385.77 28442650.85 157088742.7 245400652.8 72036275 117756943.7 232356043.3 127755224.8 90546969.87 37976751.39 89299287.49 186594099.5 126376705.5 122269433.7 12972854.35 21348459.08 183231165.1 37169087.21 30712099.48 91582021.29 274688759 166721281.5 200646592.6 Creatine 5604949864 9549054722 3599971423 4423066017 4127724308 3376063917 6285651453 8873201497 3253406449 4454654295 6686770526 4226873065 3437172322 1915553752 3225790009 5704372993 3662616689 4430683167 1945595769 5694704039 32366619803 12820031002 11268864257 1058519883 38501277270 25930204791 34514541740 Creatinine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52487212.53 298673444.6 1132657192 253715060.2 448975232 301768181.8 1352943813 935890312.6 987635956.6 Cyclic ADP-ribose 17275323.53 46491050.91 17972898.35 16264205.91 21906326.77 17983551.79 15114380.26 16096260.62 8047522.988 12985242.84 20265340.06 15014353.52 7872854.675 6226026.003 10665510.91 25787973.14 15779487.03 16772454.01 44515.54613 0 685773.4132 0 260252.5855 0 661946.9581 127939.4358 913305.4788 Cys-Gly 2701330.398 5976551.751 1662536.057 1553103.551 2305922.851 2390171.816 4823692.677 8145718.383 3486896.803 4855345.397 6844891.337 4703698.917 2717002.474 1601304.122 2825161.357 7641104.174 4201761.333 4838450.798 18615.07353 346284.9886 8154744.438 1240824.484 1141861.595 0 11744219.86 5334201.696 9622923.758 Cystathionine 3519626.051 18058732.89 5335683.968 4924677.576 8291455.876 6109098.594 133869260.6 176939046.5 62913396.09 111965495.4 210181075.6 109438185.1 107301672.2 79665705.03 138934160.2 311181544.7 180901383.9 169384470.4 0 0 0 0 0 0 0 0 0 Cysteate 6471556.109 7468630.229 5435776.586 4480719.384 5031368.765 3996315.571 4737516.361 5712768.323 3831362.846 4309969.553 5322305.478 4450348.431 9652486.179 7850224.095 11053780.99 15909092.9 12179469.74 16202383.25 174061.4228 724290.7429 2684488.137 1210096.619 1034189.438 140210.0278 3508275.67 1773787.605 3224632.909 Cystine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62228.46889 629046.8225 125405.146 71635.91209 99128.87647 681078.0606 0 0 28139.39509 Cytidine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33107.47557 289826.6177 3336411.015 308989.2231 2555217.425 0 4566795.708 3481783.93 3378381.704 Cytidine monophosphate 516327.4804 1764593.573 624088.3393 891245.2233 1252326.993 934162.9805 11630881.32 20164996.66 9004848.663 14427901.51 21245822.79 9492793.345 968697.2011 627723.1515 1165336.728 2587817.772 1813558.783 2355496.185 29864.41409 220570.4621 298284.5896 100491.6139 240335.2702 5280350.587 606856.3986 412495.4692 481949.2534 Cytidine triphosphate 63530.48492 1336411.619 497360.8764 459797.6727 947332.8966 789381.2374 521731.4456 458975.3198 158879.5735 417211.8564 734154.6848 75244.12537 1190314.846 788218.8949 1688849.893 5897623.116 3244258.645 4680721.809 0 0 0 0 0 0 0 0 0 Cytosine 2003174.411 8407833.152 5024297.504 5951690.474 8415297.978 8463930.618 180415170.8 376983539.9 174280506.2 214483662.9 278454522.8 190708268.7 37863458.7 32805508.46 41379950.47 64965084.04 49082224.6 43630601.73 5695284.875 3967410.999 16069695.64 2697197.699 6197761.88 2073090.367 5410072.283 4659842.472 6613397.492 Decanoate 10235544.02 12820378.44 6386794.086 5593004.838 5126118.28 6668919.188 5446906.091 11736302.88 5253314.399 9951231.262 25075323.41 9338487.659 8181917.347 6538557.957 7225936.855 12451624.94 9905929.333 15472409.25 39566477.45 52221159.29 64023141.14 74711922.28 118010064.2 112272462 153963444.8 99000510.51 76652046.19 Deoxycarnitine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7833949.746 31946828.47 34702939.85 4182911.071 11909306.31 3604679.771 61094407.1 17084849.38 41046947.8 Deoxyguanosine 53543.43863 92529.04083 32417.48887 53511.71531 57126.32721 51579.41355 9116180.391 20341770.19 9227690.677 10371924.51 13614171.7 9691232.176 1191129.713 970066.5738 1296525.77 2198964.243 1492727.792 1122342.411 21482.19963 804922.1625 2268932.359 796611.2233 5788261.397 7107.632669 2484497.771 1784535.884 792588.8163 Deoxyguanosine diphosphate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203488.8068 2442442.142 135524.6137 315632.7489 36225.83304 4339556.986 6477585.066 5439182.614 Deoxyinosine 126022.2218 299592.0508 154965.9556 71002.90338 135156.226 98785.49146 19869698.66 40358897.59 18423286.04 21587900.99 29165758.54 19835444.9 2506994.015 2161887.493 2761296.209 4933025.51 3112325.495 2311599.712 0 53780.57505 840800.9107 191429.942 27773.83599 22111.72224 542035.2686 350764.3544 577584.8372 Diethanolamine 169502076.6 372460429.2 152529894.3 193791312.4 168762876.6 169293588.9 74463736.95 382058885.5 93399498.48 136793670.4 163726755.1 77465737.54 62810261.86 56668259.46 69309601.47 213808057.8 93907754.83 99438983.63 5150082638 6517061491 5340146551 4588790384 4329870351 2799365855 6301464155 5654097951 6661515821 Dihydroxyacetone phosphate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307344.6952 2104738.619 69278531.06 13493699.65 9577182.055 0 84627133.98 44076988.54 75344221.34 Erythrose 4-phosphate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188218.4397 35672.26718 25301.34531 0 153241.4486 154174.4488 78537.88925 Ethylmalonate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5507903.819 2867342.406 4818268.299 7453471.043 6026679.752 9929197.415 3247043.493 4249168.119 3584664.219 FA (12:0) 32055740.4 51086233.13 16272663.87 30285034.93 21630098.2 21466331.46 20120016.18 51033824.11 24644149.08 40185665.1 68643251.73 35237793.21 29233158.11 24763644.68 36133298.25 69696949.2 56246797.69 66159229.99 79385131.72 90698154.14 135492459 116636960.1 176870420.8 171666366.8 202680899.5 155096900.2 141862721.7 FA (14:0) 47041765.91 58348652.9 19891010.24 42202695.07 28776639.01 24746636.45 31582737.45 80876713.07 38176595.2 60159012.68 89908522.71 42524909.44 22646870.66 20796855.82 25200932.8 41479757.83 49664658.34 27329524.57 183399234.7 158112685 290322521.9 197794161.6 423810490.4 233064957.1 279660065.2 250095905.5 313903766.1 FA (16:0) 1331858031 1566802536 495400968.2 934647970.6 693861124.5 600047449.3 661991082.1 1666897966 956243732.9 1167372097 1602667633 732741317.4 606110456.1 529832661 604689625.7 915199746.8 886761518.3 777063847.8 3977597938 3859507480 5503389398 4015435527 12478197925 6454759857 4982972656 3456083624 7649415540 FA (16:1) 16669460.48 29489591.83 12756419.83 14372902.83 16613093.51 12015825.64 30256453.72 71403865.93 34037195.31 39860682.12 49735087.72 42989334.32 11518641.49 10509324.16 13045746.53 14594567.85 22103321.62 6312788.616 88278432.47 157434927.4 254070764.1 69717567.8 379670658.3 47581096.28 246075975.2 290046810.4 281788642.4 FA (18:0) 929844972 1087980446 328558891.3 679654383.9 486036980.8 433560077.2 452636972.9 1153900526 703367028 828831084.6 1103069848 478148127.9 437166033.7 367335425.1 395250786.2 597873479.5 576252827.9 509643933.9 2559168242 2258920558 3415020780 2747174804 7883262484 4086788751 3507563960 2516155998 5090609241 FA (18:1) 80823745.47 117619547.7 47850315.05 62683240.44 62711939.32 45636588.63 78243961.47 169607314.9 93938244.91 113825252.8 119611190.9 98772144.33 37786743.54 30448379.98 35363525.13 49381561.64 54515163.51 27474228.88 346873488.3 975753671 1877817385 532723589.8 2696702176 156759231 1760002484 2167058139 2568592027 FA (20:0) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27699243.39 23288138.53 31777760.24 35029164.09 69579346.76 43159471.2 28913599.51 18688985.13 45360835.64 FA (20:2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5104990.005 17674925.31 71116450.84 13585076.88 51734071.96 2289239.66 82235555.22 79170157.85 91881220.7 FA (8:0) 58284343.37 138086746.7 44613384.78 65803476.59 44591041.27 52638518.84 68622098.78 181490202.5 64484625.77 263509432.3 137272742.5 70917752.92 212327722.6 150696658.5 156074970.9 282948891.9 248145699.4 216041090.3 31409827.26 31094113.3 36110728.99 48524444.05 70980286.16 100790175.9 119088851.1 59667552.88 43658200.29 Fructose 1,6-bisphosphate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117632.9239 146995.9127 6906284.365 177160.5281 24655.33076 58649.96472 15365183.46 1471212.291 8973594.191 Fructose 6-phosphate 4816576.083 15888383.12 5554139.673 4832269.158 6962721.97 4559992.893 74829227.17 109038085.8 45953781.99 72525289.01 95603084.34 33130469.72 83713053.58 65820838.89 100506338.1 210904388.5 129411514.1 120617356.2 1481945.922 12958827.63 103321486.5 22230712.87 36838928.3 1061709.503 229489792 110583727.1 208309060.8 Fucose 1-phosphate 571157.3888 2374376.937 420630.2235 1562754.673 998127.6562 2061076.068 805305.7368 4616360.047 1808146.443 3082567.198 2046711.364 712379.3739 1829057.498 1121831.586 1441281.703 1361943.332 956818.3073 372859.8893 0 0 0 0 0 0 0 0 0 Fumarate 5710217.04 16418682.08 7450859.724 5064752.492 8628101.286 6238805.804 30742862.1 40175781.38 21316380.5 27018003.08 37813616.08 27374952.09 17280934.45 12890145.64 13572855.13 27521613.7 17728874.62 18951770.49 1776863.6 6148413.876 23813061.56 4096897.143 7180512.918 1943433.665 37218675.82 18996741 25518397.01 Galactose 1-phosphate 4801021.682 15830850.94 5521858.149 4791901.42 6940813.14 4559992.893 74731268.84 108910811.6 45882248.13 72434489.31 95467354.31 33061270.38 83661322.78 65771811.68 100411839 210755747.6 129321670.9 120451419.3 1524100.972 13251898.18 104869766.1 22825853.91 39328719.15 1126543.088 229751877.5 115516261.5 209406208.9 Gamma-linolenate 2171723.028 3473483.194 1520427.854 1575437.606 1856819.573 1107523.47 1410227.718 3468943.845 1752972.127 1985050.601 1797193.691 2543634.847 1754102.617 859756.5262 1261008.896 2011564.806 1809455.324 2709117.627 9705653.333 16183506.11 34401794.73 12676529.87 39047293.07 1588141.025 59546117.58 64953454.82 83306919.07 Glu-Asp 16606946.6 22729491.02 11020110.48 11465929.08 12315445.7 11656670.49 46021001.88 54754287.46 32348225.99 40114507.34 64426184.07 18456551.63 17686439.01 13409815.01 19085479.47 41658337.63 24561495.29 23668594.43 0 0 0 0 0 0 0 0 0 Glu-Gln 1927840.501 6760193.771 690538.6847 790297.5601 1568339.944 757031.1793 1471361.354 2911069.88 867116.2174 3668610.059 7648764.018 1500553.558 716616.4283 555738.7556 1203918.352 3114817.469 3125499.528 1478758.118 0 0 0 0 0 0 0 0 0 Glu-Glu 1093854.777 7380467.296 1091764.891 527276.9383 1420872.036 510300.2122 741047.9012 1241060.733 367589.4212 1279313.823 2078768.442 515221.9508 271917.4891 170812.8003 367579.2009 915357.0264 907877.152 458636.4111 0 0 1522887.807 0 0 0 3316712.257 768080.5115 1756370.376 Gluconate 3123849.331 6883004.214 2887208.051 2303893.719 2733996.26 1813597.194 15451234.63 22766618.14 9308236.584 13099572.08 20054520.72 12696918.2 8624184.9 6008104.832 8695455.155 17402512.99 11491596.74 13840348.57 0 0 0 0 0 0 0 0 0 Glucosamine 6-phosphate 175182.5583 681649.6424 159109.9244 137377.0223 191898.123 200379.3598 2380795.892 4426214.924 1268317.641 2071245.89 3346356.446 1375321.869 955415.5263 593633.4513 1025926.322 2729699.197 1426009.01 1551562.728 0 0 740342.0994 0 0 0 274890.4263 0 514837.073 Glucose 1-phosphate 45208.35003 302368.0739 112164.2311 91378.80171 112174.8227 62160.58318 1334281.376 1909814.81 805502.8538 1113930.68 1832045.132 793011.9002 1999039.417 1749257.939 2467436.258 5172056.108 3439312.782 3118098.573 0 0 0 0 0 0 0 0 0 Glucose 6-phosphate 4668296.619 15510906.36 5365120.126 4704057 6733076.447 4467439.294 73973196.81 108069316.9 45454813.85 71911363.53 94708434.95 32553789.63 82392214.71 64471706.18 98971430.51 208889036.1 127885560.2 118741297.8 1718706.33 13941625.79 111794761.2 24273967.18 45217397 1227022.743 238497369.9 123382274.8 215805992.7 Glutamate 866761312 1546925827 459919047.7 660785068.9 746945682.7 716456312.7 1291129748 1648425408 789720498.6 1031837029 1615032639 1065197403 940056271 594961859.5 977461053.9 1641336728 1066519415 1286527756 14843412.57 96401230.28 891566412.8 238588204.9 227782855.8 8196285.615 1163211763 714834142.8 938660559.5 Glutamine 1519254924 2402925918 318805286.4 576969151 449629874.9 439441557.8 1512713934 2307316583 631447499.7 866200864 1675875038 1036514649 1277130702 569543957 1340421206 2178447842 1350058139 1876817969 94727137.07 692798859 2983975851 897622538 1242201570 466513217.6 4079872770 2721665555 3735144694 Glutathione 203935580.4 461428398.3 140488538.3 179232667.3 223749800.3 232212460.5 422039920.3 663393063.3 291810286.9 463230035.4 710023010.7 469933512.2 242109646.9 146794118.7 246234183.8 662728914.4 413898788.2 473024711.8 2613165.785 48487195.81 1226253910 192020945.1 217472935.5 6194643.592 1670695357 787577643.3 1433156287 Glutathione disulfide 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108955.5283 1890399.521 13274764.22 2027701.003 3723573.176 317669.6561 29189483 8480632.693 24967681.81 Gly-Leu 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 65736.09027 79538.86761 503185.6632 93569.78625 458437.2123 422869.7881 261338.4896 638268.9734 259151.1282 Glyceraldehyde 158277905 387440062.3 159781529.2 146263136.5 211776747.8 115371877.3 463203780.8 647933582.2 319017963.8 456104458.3 699813915.2 487079703.8 248541732.8 223023929.7 269874980.5 428785031.3 354768200.7 285549282 351076560.8 290499155.5 2984367636 609004337.1 847724289.2 345163342.4 2286174529 2019920338 1818213315 Glyceraldehyde 3-phosphate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307344.6952 2104738.619 69278531.06 13493699.65 9577182.055 0 84627133.98 44076988.54 75344221.34 Glycerate 2117597.635 1125811.705 3132614.533 2087861.789 2526220.018 2083958.652 2425466.916 982862.4004 2098231.838 2658475.553 1994619.741 2830001.702 2438065.489 2227663.214 2087010.978 1207225.621 2238625.391 1083153.304 0 0 0 0 0 0 0 0 0 Glycerol 3-phosphate 1277316.778 2581014.826 1090183.874 1302089.16 1281500.738 1331609.265 929153.252 1912409.109 810382.4623 937583.3307 1557283.744 619304.4513 685974.4119 528593.1536 642659.0241 1794369.911 799697.6661 1176471.729 1128741.863 3059045.418 38101792.06 6451257.856 5715771.504 1872894.523 33614806.67 20292049.4 22734231 Glycerol cyclic phosphate 2171833.191 6179523.294 2161513.974 1582939.321 2292704.642 1569843.806 8719342.711 13781660.35 6670668.929 9449515.624 12518520.87 7673781.731 3460322.773 2612470.092 3410709.656 6598668.519 4371031.884 4300378.039 63777.5938 759169.6337 10044807.83 1824924.259 2988282.466 0 11133370.49 8866736.538 6149991.58 Glycerophosphoethanolamine 35830111.7 91405948.03 65959631.37 35999548.93 46080146.97 32195904.2 27608306.56 30164438.66 22768023.6 27540731.77 31181948.2 26140996.86 13048017.87 12103799.16 18370773.82 26670238.6 20224732.2 17250989.8 1041371.133 4916339.157 87831188.18 18633005.09 15464426.92 1063005.343 73837256.42 58201288.89 66416719.87 Glycerophosphoinositol 5270641.93 9963333.016 4795708.064 4730775.644 5809279.791 4601279.36 16517742.77 31720941.61 14343256.43 19065098.57 24074046.7 13207867.98 8941003.84 7407625.744 8632483.628 16674957.27 10820294.1 10675582.14 87442.10745 833520.3742 5643397.907 1396650.329 1737531.035 257683.8775 6584061.056 3845850.091 9541340.304 Glycine 29024362.4 57101083.71 20619718.53 24308650.85 20819115.61 20909323.85 44932260.91 83996823.31 29964168.33 64472617.12 58484546.52 55237058.36 48379657.24 75825689.42 119882717.6 92629742.48 53214323.75 53815488.85 134305737.2 65449656.44 63992302.98 31726135.34 1056548974 138289888.2 101781059.4 136252744.6 159980892 Guanidinoacetate 5.73E+07 1.16E+06 1.88E+05 2.42E+06 2.03E+05 4.76E+05 3.60E+07 7.40E+07 1.60E+07 2.37E+07 5.27E+07 2.72E+07 1.95E+06 8.67E+05 1.40E+06 2.03E+06 1.39E+06 1.13E+06 10595821.45 67828691.84 683862285.3 135029939.5 345954756 2795402.383 377247600.6 615307065.3 613354704.9 Guanine 161865.8769 349930.4667 144788.1022 243195.2255 202046.581 159702.7214 36079433.36 95403229.81 34143278.67 51252486.92 69411375.13 41386955.99 2583222.56 1649739.643 1896436.421 4578259.519 2721633.807 2140925.819 0 0 0 0 0 0 0 0 0 Guanosine 106986.0422 239239.07 86935.66169 124767.3524 84860.83128 71985.88781 3928859.543 8850467.514 4089221.14 4848595.83 6211246.903 4715156.5 734141.7067 645638.8194 659929.534 1093397.512 902081.9053 629363.8356 39264.83902 604459.5873 1707852.594 1594028.493 2245443.663 0 722858.6608 1358277.572 885259.6197 Guanosine diphosphate mannose 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 599558.0124 26927.44275 35696.3959 0 475824.5511 233312.3278 501161.9978 Guanosine monophosphate 104470.4351 411071.8049 180718.7569 297501.3988 303051.3933 332108.3545 17784015.63 38574884.89 14836896.63 25603211.14 36060452.28 10238103.56 548203.0977 309832.6839 184221.9177 843328.0064 951916.5302 966162.8913 57932.9266 781601.7876 1799946.458 185882.3424 1929113.052 0 1942196.257 2262198.201 1840785.269 Guanosine triphosphate 156655.2955 3697081.474 1487272.912 1392082.388 2224256.42 2178636.08 1439692.647 1246572.802 618733.755 1025741.755 1623152.454 84147.74282 1999112.522 1466484.443 2361322.036 9776769.084 4925171.519 5323277.339 0 0 0 0 0 0 0 0 0 Hexitols 5368978.645 9891536.641 5346484.031 4530657.337 5522655.256 4409684.889 7286118.878 11799798.06 7499119.282 9942364.854 10892379.22 7884699.817 17162486.2 18138182.99 19491399.46 33559512.62 24594276.66 18302954.86 2093036.697 2124931.122 5668297.72 1981682.392 2281955.28 2111705.731 4310821.531 3670278.805 3503920.072 Histidine 249989050.6 465753738.3 64057881.96 124203188 104048401.3 84633646.81 267095509 499696202.6 96587794.42 153444150.2 329575511.2 155208916.6 179991860.1 60134908.31 139521561.8 308270685.8 174473254.6 236825358.2 0 0 0 0 0 0 0 0 0 Homoarginine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 83129.11784 38955.69112 358035.3643 56521.28245 118253.8126 28507.0096 2120644.794 389261.2094 2086094.758 Homoserine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8253581.938 15532425.9 42117738.95 10675059.53 21132013.63 21837787.58 80970951.91 45723645.16 59134928.75 Hydroxy-FA (10:0) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6426149.093 7500174.695 23995947.4 9441317.288 15433398.11 10737042 21139024.52 23794801.03 24237703.81 Hydroxy-FA (12:0) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4545040.104 6941993.552 21780503.42 8894691.033 17073217.04 8494749.238 19901933.53 26099541.74 17667227.44 Hydroxy-FA (18:1) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27078890.2 25899467.03 36130133.51 32418484.69 68430889.05 37139803.71 34321897.27 40582808.51 49132917.26 Hydroxy-FA (7:0) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13579576.17 14538402.39 19427981.19 24860208.72 18381588.16 21047973.99 15817712.08 16549881.93 25093394.3 Hydroxy-FA (8:0) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5558368.769 6450461.726 21195828.27 10965846.82 12789682.36 11209742.03 14221415.85 14514002.37 13672662.09 Hypotaurine 0 189938.179 0 44544.5571 93000.85456 21686.26166 15831839.8 21693739.12 5932816.898 8159302.76 19847144.91 10777130.79 51502367.9 21551830.13 53793901.74 98896068.68 60410497.08 58236992.38 3005193.72 16377923.69 953663593.8 195126617.2 45251746.24 120946.5826 939437156.2 543818248.1 1111722192 Hypoxanthine 7136737.786 14940472.58 6196768.254 7069330.309 6949635.012 5088445.998 120290102.2 246485337.9 106138185.9 150362864.1 187067930.8 115914691.5 18091967.3 12155162.2 12930847.66 36052147.28 31003168.69 27449993.19 49644112.25 290259882 4403668039 564791545.7 1096520448 10794020.7 5360222679 3504751128 4538726160 Indole-3-acrylate 9934973.911 39695623.38 12249629.06 9887264.281 15983013.94 9133998.622 38314697.57 52320362.65 23793917.45 34353471.86 57572058.15 35896399.65 10148766.65 6564137.347 8926721.456 21122641.56 14812496.82 14851073.83 373497.2761 925586.9152 27946663.29 1831845.583 6157398.631 1717225.365 30401613.14 22684648.4 20726294.72 Indoleacetaldehyde 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360957.4146 2390243.495 519807.3633 449567.8772 1077970.699 2402540.4 1791880.304 1585755.962 Inosine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 673721.6225 6803210.678 50298185.07 12644247.53 25076101.08 0 53078290.31 32606336.73 59770557.04 Inosine monophosphate 247799.9116 838322.0908 622744.8003 577995.3962 676116.8674 648113.2166 3076250.712 7322236.084 2836192.61 4385100.216 5870280.392 2073557.339 508012.2086 489230.3468 440344.0909 1106602.309 856740.151 735739.4909 29478.95443 669584.915 6562739.951 583033.9009 753886.5659 102197.477 3096270.791 1759975.071 2259497.028 Isoleucine 67669388.79 201006385.5 73212161.19 70531277.83 94445081.44 57699930.6 148750879.3 221776777.9 101153013.7 163462054.1 238646827.8 148903893.1 71432282.33 46006311.99 64365953.04 135741140.7 96963409.84 109121158.9 4686777.635 7296805.07 82854239.34 9321728.805 24787623.83 6887911.82 82582591.81 80478928.67 70996446.7 Itaconate 2049901.293 4990623.897 2141394.583 2042606.761 2446075.052 1585590.594 2308873.979 3016737.234 2204283.529 2514890.052 3085273.925 2508376.991 1689754.507 1493820.456 1671033.189 2746990.358 2009140.813 1708640.443 0 0 0 0 0 0 0 0 0 L-DOPA 293168.7776 932068.7882 147361.4644 162782.0657 258357.9567 319128.1485 269568.0586 335893.1022 98971.91311 256442.7149 270373.8163 159562.8166 373313.4807 272369.5832 405635.0198 472616.3248 527079.5997 647839.1301 0 0 0 0 0 0 0 0 0 Lactate 156102340.5 383125279.7 157693016 144475588 209300685.1 113819222.2 458721525.4 642290477.2 315506930.9 451897282.2 694153753.1 482856136.8 245810513.1 220841285.9 267186969.8 425022639.2 351780674.5 282965729.4 388702259.1 314505362.4 3094601904 646686396.1 912445707.4 370545550.8 2353018117 2141821110 1854528673 Lactose 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1918217.622 2494633.657 1689610.817 1352776.04 6170528.472 1840403.941 540569.4496 26393725.17 2268947.935 Leu-Pro 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36131.40982 127318.829 1622098.293 315863.6578 454892.4927 22747.2571 2807051.718 1309961.549 1852520.566 Leucine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12639542.73 26433298.43 193187065.7 26331961.18 59410526.48 19350719.71 263754487 204620031.2 189829581.8 Lysine 17774439.8 71372069.9 21015180.2 18930819.25 31100463.43 14477739.48 54905595.08 106022352.4 42356339.02 59690774.28 102898507.7 45569362.85 53701542.77 26833239.58 51468909.78 111272269.2 65700617.62 86495195.46 352478.5294 2323195.377 8643964.542 2234910.804 2755224.262 1931870.405 11781425.73 6867166.177 10534967.91 Lyso-PC (16:0) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31710512.02 167363939.7 772902941.1 124039927.7 1018589730 13937214.28 927245070 1577635194 1820224146 Lyso-PC (17:0) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 119049.5339 1675216.703 9174718.76 1053006.213 6152718.839 0 19525215.83 13582016.01 21646683.17 Lyso-PC (18:0) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18544612.51 68535481.97 247412546 49859000.04 362113489.1 7397980.994 372505976.8 410148775.5 490067307.5 Lyso-PC (18:1) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8857425.957 58801567.55 370748164.8 41918880.6 561221505.5 75317.1898 408592917.9 541605782.1 675396235.7 Lyso-PC (18:2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1179926.222 3750793.964 44440124.5 5290161.616 41588170.34 1874560.031 87544332.91 50814298.82 107398902.2 Lyso-PC (22:4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 411264.6209 3001862.16 82182.87722 6988846.267 96781.52934 11311478.44 6316903.715 13290669.95 Lyso-PE (16:0) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194836.2271 1126491.968 11647725.97 1425318.855 6096963.573 0 5201588.132 15653604.87 12289764.65 Lyso-PE (18:0) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1508394.154 13275019.79 46585845.37 10737728.21 52519872.09 0 46163569.67 74859394.06 63687992.5 Lyso-PE (18:1) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317780.6101 3904579.864 18955005.46 2489880.556 22677986.24 0 14096085.23 28360189.88 28642914.57 Lyso-PE (20:4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100689.3565 1619208.217 35758939.69 5971197.072 20176438.74 0 25501720.33 26416684.77 34402565.31 Malate 59696116.06 165600776.3 76525305.39 52988749.6 93921758.98 67008139.15 311257071.1 396227764.9 220351006.8 271706873.1 377675024.2 273056619.2 185469322.4 133606848.8 148852056.7 298385263.6 193312786.7 218432862.8 5145306.959 53984403.97 237271799.9 35591849.21 62423535.39 7438199.512 417453262.7 170528639.6 288513575.8 Malonate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9684954.027 12113028.69 8586939.02 7668073.253 7757056.535 12670203.95 8958231.17 6838180.863 25182344.38 Maltose 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1918217.622 2402789.531 1689610.817 1352776.04 6170528.472 1840403.941 540569.4496 26128175.9 2182430.638 Mannose 6-phosphate 4801021.682 15864021.29 5539745.983 4811570.722 6940813.14 4559992.893 74776500.54 108978615.5 45914158.4 72476995.57 95534197.29 33087828.06 83678880.86 65788304.04 100444710.2 210796768.9 129353153.2 120546791.9 1666015.878 13941625.79 111794761.2 24273967.18 42930097.55 1151267.034 238497369.9 120741797.8 215805992.7 Melibiose 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1918217.622 2494633.657 1689610.817 1352776.04 6170528.472 1840403.941 540569.4496 26393725.17 2268947.935 Methionine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 818319.9268 464306.1263 20891094.9 1519844.799 3191407.65 443742.4168 26243921.84 25944158.7 15660375.09 Methyl 4-aminobutyrate 58739728.97 119024012.1 66090743.36 62403023.81 76632794.1 62288154.19 97254459.43 126803831.7 77370311.89 104148529.4 137191592.2 99733881 71216372.5 56243131.9 66165539.66 96817577.56 77950881.94 85823286.26 824968629.7 882454355.9 3328392184 1273036492 1583078455 491757169.9 3702749531 4020228827 3674639929 Methylmalonate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43735472.17 11466802.3 18993983.93 22379474.53 19443136.72 36730015.82 8604293.615 12897447.44 9379586.263 Mevalolactone 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34906721.23 79607642.87 185034283 77756819.35 118279296 39995915.36 149526942.6 204108194.3 119573750.3 Monoethylmalonate 908264.7956 1091333.392 951121.9775 901163.4995 850130.1192 815022.1697 3573361.588 4529357.155 2792321.345 3745681.172 5048364.239 3669933.956 1261868.948 1126618.657 1169714.013 1540275.697 1130978.228 817572.9802 0 0 0 0 0 0 0 0 0 Myoinositol 56400290.45 124751395.9 72251429.89 57781840.9 72291532.51 58127902.66 195106210.3 251650852.8 145868135.1 194405970.8 246057764.2 181119769 116593907.3 104782710.1 144919875 209308520.7 154462564.5 145590390.8 7305426.311 24839780.11 373170848.6 111094902.1 55945770.16 3223140.722 392441955.9 234977546.6 363336270.2 N-Acetylalanine 987314.1497 1884326.696 1029674.269 827227.7778 1127475.823 924721.9602 2007194.794 1864351.49 1242324.666 1535615.294 2404588.308 1868477.865 1312290.741 1050722.659 1475039.787 2263033.743 1719942.009 2055736.017 0 0 0 0 0 0 0 0 0 N-Acetylaspartate 420449820.6 859106609.8 455158685.7 360185461.2 476040374.7 390505258.7 1192857798 1329123175 775919232.3 1014882739 1366947071 985854266.7 566456624.6 455347868.7 659600513.1 984634808.8 752921984 760624223.1 0 0 0 0 0 0 0 0 0 N-Acetylglutamate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314662.5145 1142793.023 9202312.65 1131136.04 2298357.612 374686.1808 30260002.14 3834236.378 9141423.794 N-Acetylglycine 5272369.4 12055421.78 4961681.775 4585767.912 6004573.55 3752596.465 8416924.231 14077587.28 7064398.57 9128081.946 13628856.92 7955048.736 6593598.947 4638925.093 6667918.304 9067227.899 7761579.829 9941210.716 3278087.276 3498024.496 28036266.23 7796073.557 6094031.118 6733281.909 18929247.15 21121947.16 14483206.52 N-Acetylhexosamine phosphate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 91847.90977 340165.6365 25909109.29 1101829.789 6476933.858 0 39941590.07 9599526.171 23441684.56 N-Acetylmethionine 597958.569 1977312.693 630135.4063 514481.6942 677818.7729 497591.3041 3617203.087 4728048.401 1993119.232 3003319.669 4523917.552 3162938.964 1499344.146 971754.4894 1594928.02 3016638.752 1935718.526 2762772.449 891467.2769 613940.5579 7636484.384 944974.3835 1871673.825 14486.7372 17973296.99 9597365.149 7563434.727 N-Acetylneuraminate 1176255.309 4140383.294 1034103.121 1337416.619 1385532.089 1127831.882 3017770.849 5769135.828 1790851.105 2851565.268 5011227.793 2512170.776 2636966.106 1507252.758 1842769.161 4229805.832 2689091.234 1924207.205 0 282656.9973 2473289.332 47638.90624 947423.6531 0 2403535.166 1376843.28 2832313.536 N-Acetylserine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1177249.13 750447.0669 4253110.794 982412.7588 1416803.878 1151500.576 9559564.031 3978019.155 4545882.328 N-Formylmethionine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15447.76487 616184.917 8082786.049 1533224.281 2323587.208 0 8164105.401 7185140.103 5419949.68 N-Undecanoylglycine 54455641.71 58938132.46 23356164.6 33254458.54 19478471.41 34528858.49 36129717.98 62229491.2 21809940.73 106936648 221288540.3 18583737.33 30766812.63 112565320.6 55054021.17 139869626.4 83665719.87 22854708.29 92559186.69 170751122.1 252030435.9 244773216.4 374223521.2 741052369.1 197046207.9 281453315.7 150310805.4 N,N-Dimethylarginine 909452.5207 2563322.487 1068524.072 801022.8614 1339152.866 819395.9631 7790788.216 14682830.07 6136999.451 7230508.898 12825578.7 7367851.657 2835694.206 2114404.398 2737240.466 5548066.561 3597633.17 2866164.928 2074291.097 2636498.553 5374184.035 981414.6371 1935052.118 513974.0125 20165711.67 5097184.633 18489377.99 N,N-Dimethyllysine 105262.6318 359305.9311 134332.7803 107539.7024 224256.7787 67196.64585 1905056.108 4373486.512 1554369.072 2009361.162 3357283.85 1762569.563 1171903.741 759892.8708 1235375.059 2500431.31 1416298.678 1359514.792 0 0 0 0 0 0 0 0 0 N,N,N-Trimethyllysine 2152846.262 4920540.831 1708907.148 1708804.034 2442340.604 1398730.568 4146216.994 8352884.117 3183995.158 4231887.927 7174964.391 3799794.177 2311638.52 2043364.445 2424309.99 6036196.369 3252026.84 2399649.786 189812.7798 829164.873 5683513.616 944377.0053 1437786.714 245825.9655 8209186.671 2842950.175 13651595.9 N6-(delta2-Isopentenyl)-adenine 48883676.63 138585084.8 46849108.73 40562667.1 48257969.37 40330562.14 104700188 137809043 83995833.53 91800416.86 159183938.3 136826574.6 37112155.49 38536294 66679153.23 107937253.7 55022217.05 105215284.8 48933699.53 187217828.6 5461379805 1152095785 656171895.4 7658970.743 1913476557 5293328544 4265028297 NAD+ 40491244.96 130378602.8 44595057.06 38110582.19 44872277.47 35497493.14 26082838.61 26946316.54 14208068.48 21897912.7 34220543.7 26149571.59 12274106.33 10127818.65 17422962.49 43962252.68 25910557.43 25898165.67 39824.7562 58234.65389 1378677.124 130693.8613 852091.3003 116820.9455 1772542.633 979628.4052 2091109.478 NADH 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321994.4347 887548.1023 83350.94152 220183.5155 43078.50581 2333809.273 2934915.505 1881851.704 NADP+ 733733.6864 2325626.906 972430.8148 773822.4832 1142085.152 862815.5326 1303387.483 1786506.739 833324.9878 1340122.493 1898756.717 579765.2088 390054.3962 292503.1578 638053.7225 1896299.886 1088844.387 1334441.831 0 0 0 0 0 0 0 0 0 Nicotinamide 465313139 1083376120 522546974.4 376034622.4 668520461.9 399426592.4 848813906.8 1367626586 745357273.5 972882885 1215765558 824395481.8 178347999.8 200113553.8 191642505.2 244947121.3 254184900 162154376.5 116061011.3 586272229.8 4417428889 1461075912 2384357029 56860396.61 6776537737 4228585820 7382645505 Norvaline 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4070122.568 5185086.292 62922494.52 10156420.62 15395902.56 8422418.727 52102685.03 55613898.83 41183529.54 Oleamide 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2789310.734 11894109.95 102978928.2 7404267.872 56057973.39 3635646.415 5233458.028 13545831.85 27210538.99 Ophthalmate 511085.279 2168658.199 762020.9066 856719.6026 1067567.486 1071780.227 5820792.626 10602037.62 4008539.913 5756561.659 8946709.001 5563094.714 1444784.68 556755.5625 1540489.791 2541137.372 1754853.222 2284823.596 0 377400.8152 2060603.665 110783.1643 1950035.96 28080.11972 5202037.413 8426294.008 9668925.16 Ornithine 14433092.39 51466441.55 15078155.8 16216175.33 22768786.23 11294609.5 23130666.01 51102805.65 16977271.96 24963745.82 51185006.14 18541334.94 26926325.91 12785276.35 25626075.7 56437896.83 32828906.12 57605874.79 1810951.27 7111034.202 29384782.6 4515481.508 6376658.35 2881652.427 58205275.03 18882664.22 56873643.61 Orotate 1116603.406 2553131.343 1147147.221 1452442.628 1607776.771 1129446.734 1895196.297 3532827.452 1745444.345 3400961.701 5001628.607 2706279.978 1198130.436 1112474.267 1403133.096 2847464.42 2245356.91 1292118.034 0 0 0 0 0 0 0 0 0 Oxalate 14374841.89 17092636.95 17176414.98 17551998.14 19049051.18 20469131.06 23579433.72 20002220.96 22164379.57 23248571.32 24088299.91 25548257.48 24709059.33 24536619.97 24356527.46 26556064.3 25863726.9 29185814.11 0 0 0 0 0 0 0 0 0 Oxohexanoic acid 23588905.01 64174106.24 23686972.41 17085611.51 30678870.97 15202833.47 34220643.99 36958271.67 21395587.74 34804106.48 49589766.26 36958869.77 10128682.62 7933694.21 11069510.65 15545754.17 15651353.79 9448820.1 34906721.23 79607642.87 185034283 77756819.35 118279296 39995915.36 149526942.6 204108194.3 119573750.3 P-DMEA 32566476.84 93503448.65 40144150.43 29711036.75 40352758.97 30407193.96 56017871.03 77201288.08 38924956.28 52308924.1 74771410.07 47075893.59 17161020.8 12266033.61 21513461.23 36937032.94 24029584.6 27228066.55 529469.9521 2965815.134 29999134.9 5531930.921 8215349.843 139923.8088 37542879.96 21579980.42 26073371.68 Palatinose 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1918217.622 2494633.657 1689610.817 1352776.04 6170528.472 1840403.941 540569.4496 26302423.22 2158242.147 Pantothenate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134305.7327 1324230.869 23617872.47 2809248.819 4976101.767 0 15932774.46 11019245.33 13380030.95 PC (32:0) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130970730.5 643617560.2 1154797882 511675345.6 1179384486 2030701.841 1504092331 1624390001 1542096076 PC (32:1) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231166902.8 821237961.7 1206843870 179815185.8 1389099341 3839654.042 1193648173 1836303853 1234040121 PC (32:2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17565098.91 43042927.94 48285506.89 4094338.026 80661039.36 0 71207669.5 82715813.84 63551399.23 PC (34:1) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 672904384 4623809902 11264176410 2954531606 9168325948 8444110.679 10344303035 12986959350 10721382434 PC (34:2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218483801.8 793975402.3 1411232485 355840495.2 1576625396 3439175.967 1991510640 1653045344 1949400722 PC (36:1) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88978886.6 693490808.9 1356711953 442443412.1 1385251887 1870715.254 1792435128 1334400637 1328884770 PC (36:2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142603094 701477938.3 1184132115 313737786 1610258891 1688542.075 1680637515 1489668961 1475347188 PC (36:4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114791924.1 427467064.7 1979913120 347418361.3 1167725682 308999.8471 2857907191 2182328435 2059154205 PC (36:5) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22361517.78 47241051.35 94895799.78 19640372.16 100529548.9 0 140897313 126576066.6 130889070.7 PC (38:4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64005266.23 305077273.7 1200707293 222053202.4 782771387.7 0 2098511781 1035318906 1094980520 PC (38:5) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43376269.6 162309887.7 566506817.7 97081270.9 464041617 0 855545611 672962010.8 618570452.3 PC (40:4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4584288.183 34231980.51 92128613.63 23079193.03 64100687.39 0 141906604.5 75779915.65 86902051.05 PC (40:5) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6690857.086 37970519.71 110630445.9 24931264.71 82706878.92 0 188647756.7 99009083.46 107807573.6 PC (40:6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10665008.86 45521852.54 116965471.7 27843244.84 87732850.96 249786.645 223010798.8 102461499.3 122944466.5 PC (40:8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 478218.155 2070321.192 14195263.76 1434324.219 6167592.527 0 26646421.78 13544105.59 15886482.16 PE (36:1) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20987971.61 78762243.6 134104964 55202561.86 104565468.2 1471749.412 190524575.1 146400814.6 145675300.3 PE (36:2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6651333.898 40998861.11 64356209.04 25897162.97 75819396.39 164374.8339 64976025.61 77072239.12 51610822.6 PE (38:1) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8079737.767 48497072.7 111415586 37860192.81 62990587.66 246890.9577 230712417.4 95455260.98 131922344.5 PE (38:3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1896228.045 25986988.84 42057762.06 16828429.79 47563750.79 0 65588799.35 37787592.13 31482507.16 PE (38:4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16125788.1 101514730.9 353668933.3 137192323.2 242664285.9 772154.5548 333367447.7 286577409.2 177909877.4 PE (40:5) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1790939.763 16086145.82 34361034.65 13435742.43 30600379.82 0 45476583.46 33988761.07 24298786.95 PE (40:7) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 617977.4365 14374252.36 26576840.2 9593895.833 25859395.72 0 32848829.64 25859016.43 20164406.39 Phenylalanine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5842519.147 25536835.3 190292005.8 21794889.37 62885801.32 17337366.14 259535051.1 168935096 155325422.2 Phosphoethanolamine 47703711.7 179331002.2 68957625.25 47607324.77 77503342.67 60597271.04 79322528.6 121208858.2 51105817.53 78435214.73 110543406.4 41364943.69 60602967.56 47509707.63 69931349.27 141088007.5 92553401.25 87432736.2 405451.932 2058774.79 141310611 11091304.47 7588238.335 348611.6776 166536336.9 58762937.47 91621832.58 Phosphorylcholine 1182711547 3059071645 756579242.2 667769966.8 942453167.5 789619104.9 2679373751 4890690118 1348741228 2200666733 4107330247 1900698432 618544591.3 295115321.5 764041045.6 1780983834 945291089.5 1169138748 14437228.83 127442614.9 2026685214 228074805.6 566271936 5852135.921 3373338841 1422584903 2695023081 Phosphoserine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58580.87043 958556.5914 46456.24294 314627.3926 0 2727927.342 1299662.173 2045240.063 PI (32:0) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7075549.086 4232764.336 10021150.95 2712332.796 5520432.244 0 6728395.296 12996616.83 6458300.998 Platelet-activating factor 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18198834.41 66351654.61 239125959.4 49003052.56 354525734 7271011.984 359212842 397975809.4 481393617.2 Proline 197971986.1 741808006 250797114.6 192556883.2 301371269.8 210336251.7 831678801.2 1060849966 465718837.6 673842854.8 1082319181 699943579 575293845.5 427702629 721615262.4 1391925233 879673777.2 865217173.1 25688426.2 27620998.12 723289015.4 82972860.47 181658112.2 42091809.45 527338082.9 642984499.1 551246906.2 PS (36:1) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 71554146.57 337601815.6 737765613.3 414642055 568735329.5 97820.81309 766241505.4 991372740.1 668241323.7 PS (38:3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25541573.92 125824140.1 422314589.1 126667758.4 228058834.2 97128.84249 631798095.1 388066932.3 272438612.9 PS (40:5) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25853697.4 116007063.8 313378607 90663039.84 246710097.8 1293543.96 336667110.2 356115202.4 207170885.7 PS (40:6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46770241.07 237740409.7 490319174.6 151164662.2 423703252.7 1566384.308 709589566 607592445.5 396253600.4 PS (40:7) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8489441.787 14304106.69 21564380.84 7359827.972 27037262.5 289973.1967 27239588.84 33253593.76 20269410.24 Psicose 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210266.6613 93903.71376 2199867.691 142303.2068 288597.4468 80475.79882 1407609.291 1178205.345 1063956.116 Pyridoxal 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 762298.4594 3664158.303 17228788.1 6365195.861 11906792.57 401632.4827 21300607 16308913 35727089.44 Pyridoxine 20238886.88 65636853.04 22319509.03 18517612.7 31504523.12 13787771.62 38339638.8 64115809.65 29659189.97 40537232.09 66615814.21 45960405.25 34607472.66 16249833.01 31096374.15 49203073.27 41630698.74 65957446.93 0 0 0 0 0 0 0 0 0 Pyroglutamate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31999108.62 23103726.13 69201725.84 19466401.79 47871049.5 64885099.69 74044772 53640255.27 44365480.05 Pyruvate 15468319.08 27404255.29 14599230 13019285.1 17005886.02 13114826.24 20632647.41 34098153.75 18965752.49 22296234.53 31520622.38 19926630.47 11470976.65 12178801.53 14036721.5 20295447.28 16586617.42 14585883.25 0 0 0 0 0 0 0 0 0 Ribitol 3590194.45 12268778.54 4343978.856 11548652.6 5114235.632 5343648.661 3639616.106 18909115.77 7942314.694 10570342.67 8159422.449 3822686.204 6177226.148 4615398.18 4568061.276 5453226.463 4675425.433 2401191.468 0 0 0 0 0 0 0 0 0 Ribulose/Ribose/Xylulose 5-phosphate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1218303.01 14257512.91 3421480.757 3830881.205 35188.54691 22273901.22 10158605.42 18610019.39 S-Adenosylhomocysteine 287121.0074 1209379.022 150251.3276 282789.92 253068.5628 179031.3635 267054.89 898602.0768 192250.4064 622728.8612 663376.7249 414814.1032 33577.43291 0 25965.6483 279132.1293 179808.0865 136975.804 0 780896.6453 3933334.025 498622.769 2587977.25 26470.69275 8104750.039 4938543.19 5761736.538 S-Adenosylmethionine 28046197.5 94367148.07 19924088.02 27441696.26 45317866.04 28852944.76 55722136.93 94703005.19 33753858.58 70388094.16 128809202.5 52661123.65 27449909.79 19416054.51 31944178.34 130676361 72938734.01 69182628.14 0 128170.3419 2604382.698 59102.25881 667535.4078 0 4303032.298 3005077.801 4148244.478 S-Methylthioadenosine 4073921.537 9652636.113 4779933.122 4466931.408 7251068.961 5150638.358 8426122.881 10034393.14 5608756.082 9206137.44 17110081.48 9127532.72 11879240.1 9575508.769 14216100.37 34669832.61 28017962.05 27418880.53 0 0 0 0 0 0 0 0 0 Saccharopine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 531309.5589 5272600.369 110745445.1 10917013.67 50518977.16 181546.2183 201883893.1 111840974.7 230739579.6 Sedoheptulose 7-phosphate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 975993.5078 5915586.907 1345605.273 2849958.267 0 13934563.48 6329012.438 14056273.09 Serine 14169923.83 26588093.58 11264214.95 11894427.95 15621113.32 12938323.7 40168300.18 48652637.49 30184568.43 40069115.28 53975978.2 46079785.41 50856625.07 31772711.12 60292266.27 89904768.52 67458497.84 73818706.47 14017580.97 23057210.33 63285758.86 12973224.38 37554435.77 32825290.71 127379470.1 66956373.49 90308372.49 SM (d18:1/14:0) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7981053.26 26326570.95 90121768.15 15465028.31 69848647.54 0 99319265.4 82606169.12 76819051.7 SM (d18:1/16:0) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207059000.4 1094715313 1614348549 692588012.9 2370268895 426391.3263 1783038707 1752744497 1878900247 SM (d18:1/18:0) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149267768 1065076695 1168572440 1091430145 2302190189 560819.5789 1023996696 1490003174 1786318149 SM (d18:1/18:1) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14100229.91 168509800.4 286117614.7 114487747.5 541154083.1 344784.3026 452551596.8 450913131.6 406065304.4 Stachydrine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320301.1781 489200.9518 18299513.9 3394324.343 3207737.513 142452.4787 7861800.462 12326856.71 7520133.859 Suberate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14589293.14 8428956.831 6921722.505 8515261.389 11962627.21 16003591.93 6194157.158 6955838.713 11194803.14 Succinate 7508781.266 10771480.07 7234080.35 6610869.849 7451240.842 6198041.009 8508264.391 12599993.41 9037431.526 9591123.663 10694730.32 9113418.578 7662062.4 6700042.71 7322698.857 9625368.05 8388642.17 8684524.034 19571785.59 19928043.12 19235979.97 17259412.16 17602772.67 24221563.62 16954946.78 13779299.98 16628943 Sucrose 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1918217.622 2402789.531 1689610.817 1289442.026 5970288.881 1775978.657 540569.4496 25937314.24 2182430.638 Sulfolactate 2701737.254 8698353.256 2581000.662 2837843.518 2673681.504 2201186.225 3788040.104 10785055.26 3540668.478 6514188.013 7979323.52 2981345.394 5137696.091 3868880.183 5529924.637 13850098.75 7685300.585 6719451.452 3248306.935 8960100.278 10024141.06 2858946.982 20061435.83 8109766.807 15797135.6 8819223.27 16160093.6 Taurine 420902903.1 951166274.2 418230416.1 421000747 479134730.6 382030463.7 192459275.2 267965399.2 133885964.9 193339140.2 262256157.9 179419034 244018402 191758201 238128982.5 437466848.9 289394468.1 261010553 16802152.05 32926981.22 767559579.8 121869512.3 54055395.28 7873461.582 1022414194 738639048.9 894356547.5 Thioproline 434169.1975 1015580.123 399019.1421 322558.0579 501980.9671 361860.4028 319022.3549 1786616.869 446133.0097 869354.6219 784354.8424 625599.6209 290701.3146 217575.8692 344637.2428 550313.2444 376185.665 498820.813 0 75293.46796 953854.0595 103471.4813 553188.5686 0 878636.429 819348.0043 502832.8157 Threonate 19704776.34 57379133.32 23637742.44 17170346.41 26225574.52 16835517.8 14297065.36 20256227.02 12414478.53 16963024.86 21769405.21 15397843.88 13163747.14 13523342.26 17174739.12 30547275.92 22321501.1 17283378.58 2661715.317 4422952.415 21819126.77 5597698.723 5742158.977 3335566.65 21355083.59 11959105.52 18168336.27 Threonine 23030585.56 71292299.96 21401961.29 22086566.44 28513415.24 20597371.41 118598178.9 156743025.2 63703590.74 87416200.87 153880329.8 101003975.5 71766032.9 38208285.05 71634769.88 167366049 82052772.59 132234557.3 8323335.657 15566898.63 42234025.79 10659679.5 21458464.96 21871917.99 81304682.8 46218176.95 59258133.8 trans-4-Hydroxyproline 7665480.989 14425125.32 6441984.915 7711974.871 5465348.016 5782329.277 19981785.46 19693298.4 9813393.649 12508335.52 16708033.1 15019073.31 17137190.8 10271524.18 16191245.63 17102645.32 16706616.98 10797923.35 2681264.281 6309382.037 29820076.6 11341688.9 8441214.34 3463104.526 34182865.49 21117237.92 27062944.04 trans-Aconitate 1596580.216 5629961.26 1927818.693 1463840.985 2623666.033 1615714.784 2281303.505 3533052.382 1521648.971 2111893.934 3460180.675 1778941.028 1045391.072 761121.0508 1285857.81 2459110.405 1703569.651 1548903.061 554362.6557 3095799.623 881980.2727 927443.5328 1276697.905 1628491.573 2455719.717 1081357.088 1856954.3 Trigonelline 12852629.6 41222726.99 15455409.74 16140259.29 23112255.31 16095395.42 5635353.315 7507740.681 3718520.884 5635242.962 9859139.899 5971063.138 1425123.197 1174833.784 1693486.379 3926908.316 2749824.506 2773428.944 0 0 0 0 0 0 0 0 0 Tryptophan 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 478361.1242 1393857.861 27330270.75 2366945.172 7097928.78 2074614.009 28720768.56 23254788.05 18899331.85 Tyrosine 10389725.77 38333720.84 12069525.79 11170352.43 17544378.58 10556398.14 40540802.16 55059483.6 24016953.45 36270061.36 58000093.32 34061526.19 14383845.03 9677019.942 14170658.16 28949206.37 20918319.9 20573567.67 1275022.929 2461115.789 25524237.76 3253635.439 5483923.392 1616145.025 43231081.8 25737171.67 18565743.42 UDP-glucose 6104873.919 19546837.33 8283909.072 7420995.015 9696180.772 8088057.485 23581336.74 36447325.23 15561640.03 27548089.98 40884005.52 23234703.27 7809000.762 5792230.632 9613590.351 23263669.21 15158478.87 19789094.52 87581.46694 1545149.986 4844566.398 1525105.057 1668943.583 71518.30728 5754981.756 3107126.963 3527156.487 UDP-N-acetylglucosamine 69172792.89 307135504.5 69782164.83 83009544.67 124312201.7 86587701.07 28622938.17 49033167.02 16643933.51 32647983.8 61359396.91 32046847.24 8148800.038 6233576.819 11322645.36 30574097 18846907.47 19191062.57 475509.1065 6673071.391 13269189.4 5337904.132 9319832.076 333063.3922 15328631.58 11936217.13 14895148.23 Uracil 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23332214.08 26637276.46 767909447.7 25364110.01 80355216.04 4867673.262 866915628.1 280426476.8 859229523.3 Urate 130901032 265174148.4 165287085.3 144051998.8 185065491.9 115769522.5 216095945.2 308527054.1 209045230.9 234686938.8 278586997.8 228095199.4 157375053.7 100820839.2 134561710.7 180284819.4 167902214.8 243515011.1 24620910.08 281123436.2 360772838.6 142967726.3 222758111.7 191272819.1 405889068.7 295275755.2 242838318.8 Uridine 4317574.06 12734865.87 3136269.101 2092761.831 4572744.173 1527383.612 5582985.926 11956680.13 5286912.772 8068297.058 12477043.66 8954462.326 4084678.074 1886726.594 4369306.538 8030362.799 9507859.477 7309997.278 2100507.811 21486571.08 115792186.5 27902737.77 61887576.49 558135.065 55354963.33 102175149.4 82484952.03 Uridine diphosphate 48438.96285 919187.2598 268018.4286 239629.2743 450386.9509 394204.9767 11655122.22 9071778.228 4010944.377 8096038.381 14497498.27 4605869.416 477530.6204 201693.2153 659575.8489 2453235.904 1022805.718 1772808.233 0 0 24182.95041 14511.14383 0 0 60946.78446 290187.7207 165980.8619 Uridine monophosphate 2555494.676 6140088.55 2438556.228 1979012.921 3634764.648 2765539.836 52782837.79 101193698.8 41332336.42 57804660.32 87472911.48 49240381.31 2568083.608 1315321.23 2077666.351 3967518.474 3262709.678 5648141.663 43409.25662 1385166.258 3072064.557 568102.9016 2167332.352 0 3024459.355 3181588.334 2914503.496 Uridine triphosphate 1420676.067 9638263.536 3866438.744 3282851.808 5337778.768 5033125.795 3877830.566 2745210.156 1282531.124 2687990.39 4175673.07 968094.8616 7219136.033 4906426.902 9989889.165 24066151.7 14072698.99 17862538.7 0 0 104186.3913 0 0 0 201545.2451 43086.38194 113601.783 Urocanate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13482053.79 42278010.6 4746489.34 5409407.558 34813293.43 89765511.08 6293528.103 18971466.89 9808823.956 Val-Lys 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31015.97009 1054494.06 6851112.455 885731.948 1342562.113 24909.99461 9152295.924 3305677.615 9526102.472 Valine 13878271.46 38156878.77 13453796.09 13377953.18 16977957.31 10361496.42 26656670.92 38642841.32 18530268.98 27714635.33 38251689.9 24453248.3 12507838.44 8452110.874 11200707.58 20785252.9 15059414.93 15702079.87 4556919.401 5422048.776 62298513.34 10622052.58 15757042.75 8646949.325 51572386.48 55014581 41266376.68 Xanthosine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2478394.351 216918.5146 319785.9934 0 2290668.31 1051493.916 1129760.613 Xylitol 3197199.843 11529753.99 4016767.566 11079290.47 4745849.701 5014256.351 3340857.285 18330068.34 7583530.492 9955050.087 7749029.688 3561851.085 5863543.813 4234893.094 4290878.401 5061952.658 4307402.114 2158640.046 0 0 0 0 0 0 0 0 0 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name RT Formula 1-Phenylethanol 1.7 C8H10O 2-Hydroxybutyrate 4.5 C4H8O3 2-Hydroxyglutarate 9 C5H8O5 2-Mannosyl-3-phosphoglycerate 8.7 C9H17O12P 3-(2-Hydroxyphenyl)propanoate 3 C9H10O3 3-Hydroxybutyrate 5.7 C4H8O3 3-Hydroxycarnitine (16:0) 2.6 C23H45NO5 3-Hydroxycarnitine (18:1) 1.8 C25H47NO5 3-Hydroxycarnitine (4:0) 5.4 C11H21NO5 3-Hydroxycarnitine (5:0) 5.3 C12H23NO5 3-Hydroxycarnitine (6:0) 4.4 C13H25NO5 3-Hydroxycarnitine (8:0) 3.7 C15H29NO5 3-Hydroxymethylglutarate 8.3 C6H10O5 3-Methyl-2-oxovalerate 2.7 C6H10O3 3-Sulfinoalanine 8 C3H7NO4S 4alpha-Hydroxyformyl-4beta-methyl-5alpha-cholest-8-en-3beta-ol 1.2 C29H48O2 5-Aminolevulinate 7.3 C5H9NO3 5-Aminopentanoate 7.6 C5H11NO2 5-Methylcytosine 4.4 C5H7N3O Acetylaminoadipate 9 C8H13NO5 Acetylcarnitine 5.1 C9H17NO4 Adenosine 3.9 C10H13N5O4 Adenosine diphosphate 8.9 C10H15N5O10P2 Adenosine diphosphate ribose 8.6 C15H23N5O14P2 Adenosine monophosphate 7.8 C10H14N5O7P Adenosine triphosphate 9.8 C10H16N5O13P3 ADP-ribose 8.8 C15H23N5O14P2 Alanine 7.4 C3H7NO2 Allantoin 6.3 C4H6N4O3 Allothreonine 7.4 C4H9NO3 alpha-Ketoglutarate 9.2 C5H6O5 Aminoadipate 8.1 C6H11NO4 Arabitol 6 C5H12O5 Arginine 13 C6H14N4O2 Argininosuccinate 9.2 C10H18N4O6 Asp-Pro 7.7 C9H14N2O5 Asparagine 7.8 C4H8N2O3 Aspartate 8.2 C4H7NO4 Aspartylglycosamine 8.5 C12H21N3O8 Azelate 7 C9H16O4 beta-Alanine 7.5 C3H7NO2 beta-Glycerophosphate 8.3 C3H9O6P Betaine 5.1 C5H11NO2 Biotin 5.1 C10H16N2O3S Carnitine 6.7 C7H15NO3 Carnitine (12:0) 2.7 C19H37NO4 Carnitine (14:0) 2.6 C21H41NO4 Carnitine (16:0) 2.5 C23H45NO4 Carnitine (16:1) 2.6 C23H43NO4 Carnitine (17:0) 1.6 C24H47NO4 Carnitine (18:0) 2.5 C25H49NO4 Carnitine (18:1) 2 C25H47NO4 Carnitine (20:0) 2 C27H53NO4 Carnitine (3:0) 5 C10H19NO4 Carnitine (5:0) 3.7 C12H23NO4 Carnitine (6:0) 3.3 C13H25NO4 Carnitine (glutaryl) 7.1 C12H21NO6 CDP-ethanolamine 8.8 C11H20N4O11P2 cis-4-Hydroxyproline 7.3 C5H9NO3 Citicoline 8.5 C14H26N4O11P2 Citramalate 8.6 C5H8O5 Citrate/Isocitrate 11 C6H8O7 Citrulline 7.9 C6H13N3O3 Creatine 7.1 C4H9N3O2 Creatinine 4 C4H7N3O Cyclic ADP-ribose 8.2 C15H21N5O13P2 Cys-Gly 8 C5H10N2O3S Cystathionine 8.9 C7H14N2O4S Cysteate 8.5 C3H7NO5S Cystine 8.7 C6H12N2O4S2 Cytidine 5.5 C9H13N3O5 Cytidine monophosphate 8.9 C9H14N3O8P Cytidine triphosphate 11.2 C9H16N3O14P3 Cytosine 5 C4H5N3O Decanoate 2 C10H20O2 Deoxycarnitine 6.4 C7H15NO2 Deoxyguanosine 5.2 C10H13N5O4 Deoxyguanosine diphosphate 9.9 C10H15N5O10P2 Deoxyinosine 4.6 C10H12N4O4 Diethanolamine 8.7 C4H11NO2 Dihydroxyacetone phosphate 9 C3H7O6P Erythrose 4-phosphate 7.8 C4H9O7P Ethylmalonate 6.9 C5H8O4 FA (12:0) 1.3 C12H24O2 FA (14:0) 1.6 C14H28O2 FA (16:0) 1.6 C16H32O2 FA (16:1) 1.7 C16H30O2 FA (18:0) 1.3 C18H36O2 FA (18:1) 1.3 C18H34O2 FA (20:0) 1.3 C20H40O2 FA (20:2) 1.3 C20H36O2 FA (8:0) 1.2 C8H16O2 Fructose 1,6-bisphosphate 11.2 C6H14O12P2 Fructose 6-phosphate 9 C6H13O9P Fucose 1-phosphate 8 C6H13O8P Fumarate 9.3 C4H4O4 Galactose 1-phosphate 9.1 C6H13O9P Gamma-linolenate 2.1 C18H30O2 Glu-Asp 8.6 C9H14N2O7 Glu-Gln 8.5 C10H17N3O6 Glu-Glu 9.8 C10H16N2O7 Gluconate 7.8 C6H12O7 Glucosamine 6-phosphate 9.1 C6H14NO8P Glucose 1-phosphate 9 C6H13O9P Glucose 6-phosphate 9.4 C6H13O9P Glutamate 8 C5H9NO4 Glutamine 7.8 C5H10N2O3 Glutathione 7.9 C10H17N3O6S Glutathione disulfide 10.2 C20H32N6O12S2 Gly-Leu 5.3 C8H16N2O3 Glyceraldehyde 5.5 C3H6O3 Glyceraldehyde 3-phosphate 9.7 C3H7O6P Glycerate 5.8 C3H6O4 Glycerol 3-phosphate 8.5 C3H9O6P Glycerol cyclic phosphate 7 C3H7O5P Glycerophosphoethanolamine 8.2 C5H14NO6P Glycerophosphoinositol 8.7 C9H19O11P Glycine 8 C2H5NO2 Guanidinoacetate 7.6 C3H7N3O2 Guanine 5.7 C5H5N5O Guanosine 6 C10H13N5O5 Guanosine diphosphate mannose 10.3 C16H25N5O16P2 Guanosine monophosphate 9.3 C10H14N5O8P Guanosine triphosphate 11.6 C10H16N5O14P3 Hexitols 6.7 C6H14O6 Histidine 7.9 C6H9N3O2 Homoarginine 11.9 C7H16N4O2 Homoserine 7.4 C4H9NO3 Hydroxy-FA (10:0) 2.5 C10H20O3 Hydroxy-FA (12:0) 2.4 C12H24O3 Hydroxy-FA (18:1) 1.6 C18H34O3 Hydroxy-FA (7:0) 1.6 C7H14O3 Hydroxy-FA (8:0) 1.6 C8H16O3 Hypotaurine 7.4 C2H7NO2S Hypoxanthine 4.6 C5H4N4O Indole-3-acrylate 5.8 C11H9NO2 Indoleacetaldehyde 2.5 C10H9NO Inosine 5.1 C10H12N4O5 Inosine monophosphate 8.7 C10H13N4O8P Isoleucine 5.4 C6H13NO2 Itaconate 8.7 C5H6O4 L-DOPA 7.6 C9H11NO4 Lactate 5.9 C3H6O3 Lactose 8.1 C12H22O11 Leu-Pro 4.5 C11H20N2O3 Leucine 5.2 C6H13NO2 Lysine 12.7 C6H14N2O2 Lyso-PC (16:0) 2 C24H50NO7P Lyso-PC (17:0) 2 C25H52NO7P Lyso-PC (18:0) 2 C26H54NO7P Lyso-PC (18:1) 2 C26H52NO7P Lyso-PC (18:2) 2 C26H50NO7P Lyso-PC (22:4) 2 C30H54NO7P Lyso-PE (16:0) 2 C21H44NO7P Lyso-PE (18:0) 2 C23H48NO7P Lyso-PE (18:1) 2 C23H46NO7P Lyso-PE (20:4) 2 C25H44NO7P Malate 9.3 C4H6O5 Malonate 8.9 C3H4O4 Maltose 7.4 C12H22O11 Mannose 6-phosphate 9.1 C6H13O9P Melibiose 7.4 C12H22O11 Methionine 5.7 C5H11NO2S Methyl 4-aminobutyrate 6.3 C5H11NO2 Methylmalonate 8.2 C4H6O4 Mevalolactone 2.6 C6H10O3 Monoethylmalonate 8.6 C5H8O4 Myoinositol 8.4 C6H12O6 N-Acetylalanine 5.1 C5H9NO3 N-Acetylaspartate 8.6 C6H9NO5 N-Acetylglutamate 8.4 C7H11NO5 N-Acetylglycine 5.7 C4H7NO3 N-Acetylhexosamine phosphate 8.6 C8H16NO9P N-Acetylmethionine 3.7 C7H13NO3S N-Acetylneuraminate 7.5 C11H19NO9 N-Acetylserine 6.4 C5H9NO4 N-Formylmethionine 4.2 C6H11NO3S N-Undecanoylglycine 2.5 C13H25NO3 N,N-Dimethylarginine 10.8 C8H18N4O2 N,N-Dimethyllysine 10.7 C8H18N2O2 N,N,N-Trimethyllysine 11.3 C9H20N2O2 N6-(delta2-Isopentenyl)-adenine 5.4 C10H13N5 NAD+ 7.7 C21H27N7O14P2 NADH 8.2 C21H29N7O14P2 NADP+ 10.1 C21H28N7O17P3 Nicotinamide 2.5 C6H6N2O Norvaline 5.84 C5H11NO2 Oleamide 2 C18H35NO Ophthalmate 7.4 C11H19N3O6 Ornithine 12.1 C5H12N2O2 Orotate 5.7 C5H4N2O4 Oxalate 11.2 C2H2O4 Oxohexanoic acid 1.9 C6H10O3 P-DMEA 8 C4H12NO4P Palatinose 7.6 C12H22O11 Pantothenate 5.1 C9H17NO5 PC (32:0) 1.3 C40H80NO8P PC (32:1) 1.3 C40H78NO8P PC (32:2) 1.3 C40H76NO8P PC (34:1) 1.3 C42H82NO8P PC (34:2) 1.3 C42H80NO8P PC (36:1) 1.3 C44H86NO8P PC (36:2) 1.3 C44H84NO8P PC (36:4) 1.3 C44H80NO8P PC (36:5) 1.3 C44H78NO8P PC (38:4) 1.3 C46H84NO8P PC (38:5) 1.3 C46H82NO8P PC (40:4) 1.3 C48H88NO8P PC (40:5) 1.3 C48H86NO8P PC (40:6) 1.3 C48H84NO8P PC (40:8) 1.3 C48H80NO8P PE (36:1) 1.3 C41H80NO8P PE (36:2) 1.3 C41H78NO8P PE (38:1) 1.3 C43H84NO8P PE (38:3) 1.3 C43H80NO8P PE (38:4) 1.3 C43H78NO8P PE (40:5) 1.3 C45H80NO8P PE (40:7) 1.3 C45H76NO8P Phenylalanine 5.1 C9H11NO2 Phosphoethanolamine 8.4 C2H8NO4P Phosphorylcholine 8.2 C5H14NO4P Phosphoserine 9.3 C3H8NO6P PI (32:0) 1.3 C41H79O13P Platelet-activating factor 1.6 C26H54NO7P Proline 6 C5H9NO2 PS (36:1) 1.3 C42H80NO10P PS (38:3) 1.3 C44H80NO10P PS (40:5) 1.3 C46H80NO10P PS (40:6) 1.3 C46H78NO10P PS (40:7) 1.3 C46H76NO10P Psicose 5.5 C6H12O6 Pyridoxal 2.8 C8H9NO3 Pyridoxine 2.8 C8H11NO3 Pyroglutamate 5.8 C5H7NO3 Pyruvate 5 C3H4O3 Ribitol 6 C5H12O5 Ribulose/Ribose/Xylulose 5-phosphate 8.9 C5H11O8P S-Adenosylhomocysteine 7 C14H20N6O5S S-Adenosylmethionine 8.8 C15H22N6O5S S-Methylthioadenosine 2.8 C11H15N5O3S Saccharopine 8.7 C11H20N2O6 Sedoheptulose 7-phosphate 9.4 C7H15O10P Serine 7.9 C3H7NO3 SM (d18:1/14:0) 1.5 C37H75N2O6P SM (d18:1/16:0) 1.5 C39H79N2O6P SM (d18:1/18:0) 1.5 C41H83N2O6P SM (d18:1/18:1) 1.5 C41H81N2O6P Stachydrine 5 C7H13NO2 Suberate 7.5 C8H14O4 Succinate 8.8 C4H6O4 Sucrose 7.4 C12H22O11 Sulfolactate 10.5 C3H6O6S Taurine 7.5 C2H7NO3S Thioproline 5 C4H7NO2S Threonate 7.4 C4H8O5 Threonine 7.3 C4H9NO3 trans-4-Hydroxyproline 7 C5H9NO3 trans-Aconitate 11.1 C6H6O6 Trigonelline 9 C7H7NO2 Tryptophan 5.7 C11H12N2O2 Tyrosine 6.5 C9H11NO3 UDP-glucose 9.4 C15H24N2O17P2 UDP-N-acetylglucosamine 8.8 C17H27N3O17P2 Uracil 3.2 C4H4N2O2 Urate 7.2 C5H4N4O3 Uridine 4.3 C9H12N2O6 Uridine diphosphate 9.7 C9H14N2O12P2 Uridine monophosphate 8.6 C9H13N2O9P Uridine triphosphate 10.5 C9H15N2O15P3 Urocanate 6.4 C6H6N2O2 Val-Lys 11.6 C11H23N3O3 Valine 6.1 C5H11NO2 Xanthosine 7 C10H12N4O6 Xylitol 6 C5H12O5 METABOLITES_END #END