#METABOLOMICS WORKBENCH Yafeng_Li_20251006_093106 DATATRACK_ID:6531 STUDY_ID:ST004274 ANALYSIS_ID:AN007113 PROJECT_ID:PR002700 VERSION 1 CREATED_ON October 8, 2025, 2:50 pm #PROJECT PR:PROJECT_TITLE Loss of vitamin C biosynthesis protects from the pathology of a Schistosome PR:PROJECT_TITLE infection PR:PROJECT_TYPE MS quantitative analysis PR:PROJECT_SUMMARY Schistosoma parasite is known to require ascorbate to produce eggs in vitro PR:PROJECT_SUMMARY culture. To investigate the effect of ascorbate deficiency in mice infected with PR:PROJECT_SUMMARY Schistosoma mansoni, the pathology of infection was analyzed in vivo. S. mansoni PR:PROJECT_SUMMARY required host ascorbate to produce eggs and consequently, ascorbate-deficient PR:PROJECT_SUMMARY mice were protected from schistosomiasis pathologies including liver granuloma PR:PROJECT_SUMMARY formation and transmission. To understand the processes dependent on ascorbate PR:PROJECT_SUMMARY metabolome and gene expression profiles were compared between Ascorbate-treated PR:PROJECT_SUMMARY and -untreated samples. Our work shows that ascorbate deficiency can have PR:PROJECT_SUMMARY physiological benefits by protecting animals from the pathology of a major PR:PROJECT_SUMMARY parasitic disease. PR:INSTITUTE UT Southwestern Medical Center PR:DEPARTMENT CRI PR:LABORATORY Michalis Agathokleous PR:LAST_NAME Agathokleous PR:FIRST_NAME Michalis PR:ADDRESS 5323 Harry Hines Blvd, Children's Research Institute, Dallas, TX, 75309, USA PR:EMAIL michail.agathokleous@utsouthwestern.edu PR:PHONE 2146486270 #STUDY ST:STUDY_TITLE Loss of vitamin C biosynthesis protects from the pathology of a Schistosome ST:STUDY_TITLE infection and egg production. ST:STUDY_TYPE Treatment experiment ST:STUDY_SUMMARY The processes influenced by ascorbate treatment in schistosome reproduction were ST:STUDY_SUMMARY investigated by metabolomics analysis of Ascorbate-treated and -untreated worm ST:STUDY_SUMMARY samples in the culture media. The top metabolite enriched in ascorbate-treated ST:STUDY_SUMMARY schistosomes was L-DOPA, a product of tyrosinase activity, which crosslinks ST:STUDY_SUMMARY vitellocyte proteins to form the schistosome eggshell, consistent with a role ST:STUDY_SUMMARY for ascorbate in vitellocyte development. ST:INSTITUTE University of Texas Southwestern Medical Center at Dallas ST:DEPARTMENT Children’s Medical Center Research Institute ST:LABORATORY Michalis Agathokleous ST:LAST_NAME Agathokleous ST:FIRST_NAME Michalis ST:ADDRESS 6000 Harry Hines Blvd, NL12.110N, Dallas, TX, 75235 ST:EMAIL michail.agathokleous@utsouthwestern.edu ST:PHONE 2146486270 ST:DISEASE_ASSOCIATION Schistosomiasis #SUBJECT SU:SUBJECT_TYPE Other organism SU:SUBJECT_SPECIES Schistosoma mansoni SU:TAXONOMY_ID 6183 #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 dep_1 dep_1 Genotype:wild type | Treatment:Control | Sample source:Culture | Injection order:1 Batch=1a; RAW_FILE_NAME(Raw file name)=dep_1.mzML SUBJECT_SAMPLE_FACTORS dep_2 dep_2 Genotype:wild type | Treatment:Control | Sample source:Culture | Injection order:2 Batch=1a; RAW_FILE_NAME(Raw file name)=dep_2.mzML SUBJECT_SAMPLE_FACTORS dep_3 dep_3 Genotype:wild type | Treatment:Control | Sample source:Culture | Injection order:3 Batch=1a; RAW_FILE_NAME(Raw file name)=dep_3.mzML SUBJECT_SAMPLE_FACTORS dep_4 dep_4 Genotype:wild type | Treatment:Control | Sample source:Culture | Injection order:4 Batch=1a; RAW_FILE_NAME(Raw file name)=dep_4.mzML SUBJECT_SAMPLE_FACTORS dep_5 dep_5 Genotype:wild type | Treatment:Control | Sample source:Culture | Injection order:5 Batch=1a; RAW_FILE_NAME(Raw file name)=dep_5.mzML SUBJECT_SAMPLE_FACTORS Asc_1 Asc_1 Genotype:wild type | Treatment:Ascorbate | Sample source:Culture | Injection order:6 Batch=1a; RAW_FILE_NAME(Raw file name)=Asc_1.mzML SUBJECT_SAMPLE_FACTORS Asc_2 Asc_2 Genotype:wild type | Treatment:Ascorbate | Sample source:Culture | Injection order:7 Batch=1a; RAW_FILE_NAME(Raw file name)=Asc_2.mzML SUBJECT_SAMPLE_FACTORS Asc_3 Asc_3 Genotype:wild type | Treatment:Ascorbate | Sample source:Culture | Injection order:8 Batch=1a; RAW_FILE_NAME(Raw file name)=Asc_3.mzML SUBJECT_SAMPLE_FACTORS Asc_4 Asc_4 Genotype:wild type | Treatment:Ascorbate | Sample source:Culture | Injection order:9 Batch=1a; RAW_FILE_NAME(Raw file name)=Asc_4.mzML SUBJECT_SAMPLE_FACTORS Asc_5 Asc_5 Genotype:wild type | Treatment:Ascorbate | Sample source:Culture | Injection order:10 Batch=1a; RAW_FILE_NAME(Raw file name)=Asc_5.mzML #COLLECTION CO:COLLECTION_SUMMARY For metabolomics, 5 worm pairs were cultured in 12-well plates of ABC169 media, CO:COLLECTION_SUMMARY with or without ascorbate for 24 hours. To separate worm pairs, worms were CO:COLLECTION_SUMMARY suspended in BM169 with 0.25% tricaine and agitated for 5 min. Unpaired female CO:COLLECTION_SUMMARY worms were washed with cold PBS two times and snap-frozen in liquid nitrogen. CO:SAMPLE_TYPE Whole worm lysate CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY 5 worm pairs isolated from infected wild type mice were cultured in 12-well TR:TREATMENT_SUMMARY plates of ABC169 media, with or without ascorbate for 24 hours. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Metabolites were extracted by adding 30 μl of chilled 40:40:20 SP:SAMPLEPREP_SUMMARY methanol:acetonitrile:water (v:v:v) solvent to five female worms. The samples SP:SAMPLEPREP_SUMMARY were ground with a pestle, sonicated for 1 min, vortexed for 1 min and SP:SAMPLEPREP_SUMMARY centrifuged at 20,000 × g for 15 min at 4 °C. For metabolomics SP:SAMPLEPREP_SUMMARY analysis, the supernatant was transferred to a new tube, centrifuged at SP:SAMPLEPREP_SUMMARY 21,000 × g for 15 min at 4 °C and transferred to LC-MS autosampler SP:SAMPLEPREP_SUMMARY vials. SP:PROCESSING_STORAGE_CONDITIONS 4℃ SP:EXTRACT_STORAGE -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Scientific QExactive HF-X hybrid quadrupole orbitrap high-resolution mass CH:INSTRUMENT_NAME spectrometer (HRMS) CH:COLUMN_NAME Millipore ZIC-pHILIC column (5 mm, 2.1×150 mm) CH:SOLVENT_A 100% water; 10 mM ammonium acetate, pH 9.8 CH:SOLVENT_B 100% acetonitrile CH:FLOW_GRADIENT 0–15 min linear ramp from 90% B to 30% B; 15–18 min isocratic flow of CH:FLOW_GRADIENT 30% B; 18–19 min linear ramp from 30% B to 90% B; 19–27 column CH:FLOW_GRADIENT regeneration with isocratic flow of 90% B. CH:FLOW_RATE 0.25 mL/min CH:COLUMN_TEMPERATURE 40 #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 Polarity switching was used to detect both positive and negative ions. For data MS:MS_COMMENTS acquired with the QExactive, chromatogram peak areas were integrated using MS:MS_COMMENTS Tracefinder (Thermo Scientific) for targeted analysis using an in-house MS:MS_COMMENTS database. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS area under curve MS_METABOLITE_DATA_START Samples dep_1 dep_2 dep_3 dep_4 dep_5 Asc_1 Asc_2 Asc_3 Asc_4 Asc_5 Factors Genotype:wild type | Treatment:Control | Sample source:Culture | Injection order:1 Genotype:wild type | Treatment:Control | Sample source:Culture | Injection order:2 Genotype:wild type | Treatment:Control | Sample source:Culture | Injection order:3 Genotype:wild type | Treatment:Control | Sample source:Culture | Injection order:4 Genotype:wild type | Treatment:Control | Sample source:Culture | Injection order:5 Genotype:wild type | Treatment:Ascorbate | Sample source:Culture | Injection order:6 Genotype:wild type | Treatment:Ascorbate | Sample source:Culture | Injection order:7 Genotype:wild type | Treatment:Ascorbate | Sample source:Culture | Injection order:8 Genotype:wild type | Treatment:Ascorbate | Sample source:Culture | Injection order:9 Genotype:wild type | Treatment:Ascorbate | Sample source:Culture | Injection order:10 2,3-Dihydroxybenzoate 1.02E+06 1.11E+06 1.04E+06 6.77E+05 1.87E+06 7.45E+05 1.38E+06 6.52E+05 7.80E+05 7.51E+05 2-Hydroxybutyrate 1.70E+07 2.23E+07 9.91E+06 1.31E+07 2.05E+07 1.85E+07 1.97E+07 9.65E+06 1.10E+07 1.20E+07 3-(2-Hydroxyphenyl)propanoate 3.12E+06 3.47E+06 4.23E+06 4.30E+06 8.33E+06 4.53E+06 1.41E+06 2.26E+06 2.14E+06 2.25E+06 3,4-Dihydroxybenzoate 9.25E+04 0.00E+00 3.86E+05 0.00E+00 0.00E+00 0.00E+00 0.00E+00 8.20E+04 0.00E+00 8.54E+05 3-Dehydroshikimate 3.36E+04 4.26E+04 1.29E+05 3.68E+05 1.21E+05 4.98E+04 2.43E+04 3.21E+04 0.00E+00 4.35E+04 3-Hydroxybenzoate 2.05E+06 2.32E+06 5.20E+05 2.02E+06 6.25E+06 1.21E+06 1.74E+05 9.13E+05 2.08E+05 1.60E+06 3-Hydroxymethylglutarate 4.71E+07 3.03E+07 3.70E+07 2.57E+07 4.70E+07 3.02E+07 2.89E+07 5.97E+07 3.75E+07 4.40E+07 3-Methylhistamine 5.50E+05 7.14E+05 6.90E+05 1.62E+06 3.48E+06 7.76E+05 1.78E+06 9.30E+05 0.00E+00 7.46E+05 4-Aminobenzoate 1.35E+09 9.02E+08 1.11E+09 1.46E+09 1.50E+09 2.38E+09 1.75E+09 1.49E+09 1.29E+09 1.42E+09 4-Guanidinobutanoate 1.04E+08 8.73E+07 8.92E+07 8.76E+07 8.97E+07 1.36E+08 1.87E+08 1.21E+08 1.19E+08 1.07E+08 4-Guanidinobutyric acid 1.04E+08 8.73E+07 8.92E+07 8.76E+07 8.97E+07 1.36E+08 1.87E+08 1.21E+08 1.19E+08 1.07E+08 4-Hydroxybenzoate 9.82E+06 7.52E+06 7.38E+06 5.94E+06 9.28E+06 3.49E+06 2.19E+06 5.43E+06 3.58E+06 5.88E+06 4-Imidazoleacetate 6.97E+06 1.08E+07 9.77E+06 1.46E+07 1.24E+07 1.04E+07 1.04E+07 1.03E+07 1.05E+07 6.27E+06 5-Aminolevulinate 1.49E+08 1.57E+08 1.62E+08 2.55E+08 2.37E+08 1.70E+08 1.57E+08 8.59E+07 7.58E+07 1.97E+08 5-Aminopentanoate 1.48E+06 0.00E+00 1.05E+06 0.00E+00 2.69E+06 0.00E+00 0.00E+00 1.26E+06 1.33E+06 2.10E+06 6-Carboxyhexanoate 0.00E+00 2.78E+06 3.81E+06 0.00E+00 6.26E+06 0.00E+00 1.03E+06 2.77E+06 0.00E+00 1.53E+06 6-Hydroxynicotinate 2.05E+06 1.42E+06 1.10E+06 1.12E+06 5.55E+05 1.87E+06 1.72E+06 1.14E+06 4.03E+05 1.61E+06 6-Phosphogluconate 5.04E+07 3.50E+07 5.54E+07 3.95E+07 6.32E+07 4.12E+07 5.99E+07 1.16E+07 1.78E+07 5.94E+07 6-Phosphonogluconolactone 1.55E+07 9.21E+06 1.72E+07 9.97E+06 1.38E+07 1.11E+07 1.63E+07 2.46E+06 3.91E+06 1.75E+07 Acetylaminoadipate 2.87E+07 2.09E+07 2.92E+07 3.00E+07 2.41E+07 2.27E+07 2.46E+07 1.55E+07 1.49E+07 3.02E+07 Acetylarginine 7.35E+05 2.69E+06 1.12E+06 1.44E+06 1.53E+06 1.99E+06 1.65E+06 1.13E+06 1.05E+06 2.39E+06 Acetylcarnitine 3.30E+05 0.00E+00 3.74E+05 0.00E+00 0.00E+00 0.00E+00 3.42E+05 1.12E+05 0.00E+00 0.00E+00 Acetylcholine 1.88E+05 8.71E+04 0.00E+00 6.43E+04 3.24E+05 8.74E+04 0.00E+00 5.45E+06 1.21E+07 2.26E+05 Acetyl-CoA 1.68E+06 8.70E+05 4.75E+05 1.72E+06 1.06E+06 1.24E+06 3.32E+06 1.42E+06 6.92E+05 1.92E+06 Adenosine 8.25E+07 5.94E+07 5.22E+07 2.84E+07 3.13E+07 1.71E+08 9.51E+07 2.78E+08 1.74E+08 1.27E+08 Adenosine diphosphate 7.04E+08 6.20E+08 6.43E+08 6.40E+08 5.74E+08 6.12E+08 8.71E+08 5.24E+08 5.40E+08 8.97E+08 Adenosine monophosphate 2.46E+08 3.88E+08 3.64E+08 0.00E+00 1.22E+08 6.34E+08 4.66E+08 6.96E+08 0.00E+00 6.01E+08 Adenosine triphosphate 6.16E+08 4.09E+08 4.32E+08 7.57E+08 6.76E+08 2.18E+08 6.53E+08 1.64E+08 1.98E+08 5.15E+08 Adenylsuccinate 1.37E+05 9.17E+04 2.32E+05 3.23E+05 0.00E+00 2.86E+06 4.50E+06 1.31E+06 1.73E+06 5.76E+06 Adipate 5.55E+06 9.07E+06 2.33E+06 7.54E+06 6.99E+06 2.91E+06 2.50E+06 1.92E+06 1.34E+06 3.17E+06 ADP-ribose 3.94E+07 3.94E+07 4.68E+07 2.89E+07 2.81E+07 5.04E+07 4.09E+07 6.47E+07 5.54E+07 6.83E+07 ADP-ribose phosphate 3.74E+05 0.00E+00 5.44E+05 2.75E+05 2.33E+04 4.68E+05 8.51E+04 4.29E+05 4.46E+05 4.24E+05 Agmatine sulfate 5.09E+05 9.18E+05 1.08E+06 1.76E+06 7.30E+05 1.16E+06 8.91E+05 6.44E+05 3.22E+05 5.25E+05 AICAR 0.00E+00 1.27E+05 1.60E+05 5.24E+04 1.30E+05 2.08E+05 1.91E+05 0.00E+00 1.51E+05 0.00E+00 Ala-Leu 5.20E+06 3.77E+06 4.57E+06 5.80E+06 3.56E+06 6.47E+06 1.31E+07 2.39E+06 8.62E+06 3.38E+06 Alanine 6.30E+09 6.04E+09 6.08E+09 8.28E+09 7.62E+09 5.24E+09 8.32E+09 3.64E+09 3.78E+09 7.66E+09 alpha-Ketoglutarate 9.47E+07 6.64E+07 6.61E+07 9.15E+07 7.47E+07 4.28E+07 2.96E+07 3.67E+07 2.58E+07 3.61E+07 Anthranilate 1.35E+09 9.02E+08 1.11E+09 1.46E+09 1.50E+09 2.38E+09 1.75E+09 1.49E+09 1.29E+09 1.42E+09 Argininosuccinate 9.10E+06 7.33E+06 7.54E+06 1.23E+07 1.51E+07 1.27E+06 8.40E+06 8.79E+06 4.84E+06 8.29E+06 Ascorbate 3.96E+04 5.34E+04 4.49E+04 1.75E+05 2.33E+05 1.71E+09 2.46E+09 1.25E+09 1.05E+09 2.11E+09 Asparagine 3.38E+08 2.41E+08 3.03E+08 4.20E+08 2.94E+08 1.86E+08 2.26E+08 1.61E+08 1.67E+08 2.03E+08 Aspartate 8.38E+08 5.99E+08 5.94E+08 1.01E+09 8.04E+08 4.60E+08 4.49E+08 3.10E+08 2.63E+08 4.45E+08 Aspartylglycosamine 1.09E+06 4.16E+05 8.57E+05 1.17E+06 3.68E+05 5.35E+05 1.76E+05 4.30E+05 2.63E+05 1.41E+05 Asp-Pro 2.42E+06 1.21E+05 1.93E+06 7.72E+05 1.28E+06 2.98E+06 1.54E+06 0.00E+00 1.74E+06 8.85E+05 beta-Alanine 6.30E+09 6.04E+09 6.08E+09 8.28E+09 7.62E+09 5.24E+09 8.32E+09 3.64E+09 3.78E+09 7.66E+09 Betaine 6.57E+10 8.38E+10 8.57E+10 1.55E+11 1.30E+11 9.40E+10 1.09E+11 7.89E+10 7.16E+10 9.24E+10 Biotin 1.14E+05 4.34E+04 1.81E+05 8.50E+04 1.35E+05 1.82E+05 3.11E+04 5.91E+04 8.58E+04 6.06E+04 Carnitine 3.75E+08 5.35E+08 7.00E+08 7.24E+08 7.29E+08 7.05E+08 6.67E+08 4.02E+08 3.80E+08 4.11E+08 Carnosine 2.42E+07 1.38E+07 1.59E+07 2.24E+07 1.78E+07 7.76E+06 9.53E+06 1.12E+07 6.48E+06 7.83E+06 CDP-ethanolamine 3.86E+07 2.83E+07 2.82E+07 4.03E+07 3.92E+07 1.80E+07 2.20E+07 1.56E+07 1.50E+07 3.17E+07 cis-4-Hydroxyproline 1.49E+08 1.57E+08 1.62E+08 2.55E+08 2.37E+08 1.70E+08 1.57E+08 8.59E+07 7.58E+07 1.97E+08 Citicoline 6.64E+07 6.49E+07 5.43E+07 8.82E+07 4.79E+07 6.14E+07 5.06E+07 3.79E+07 4.10E+07 9.91E+07 Citrate/Isocitrate 3.19E+09 2.34E+09 2.52E+09 3.42E+09 2.57E+09 2.58E+09 2.37E+09 1.91E+09 1.26E+09 1.66E+09 Citrulline 5.88E+07 4.61E+07 2.01E+08 6.25E+07 4.60E+07 3.12E+07 2.55E+07 8.74E+07 1.60E+07 4.66E+08 CMP-2-aminoethylphosphonate 2.09E+06 1.40E+06 1.70E+06 1.87E+06 1.46E+06 1.73E+06 1.27E+06 1.04E+06 1.15E+06 2.15E+06 CoenzymeA 2.80E+06 2.89E+06 3.05E+06 3.04E+06 1.57E+06 1.70E+06 3.37E+06 2.43E+06 1.98E+06 3.26E+06 Cyclic ADP-ribose 9.50E+04 1.36E+06 0.00E+00 6.85E+05 9.64E+05 1.41E+05 3.58E+05 3.06E+05 3.49E+05 1.29E+05 Cystathionine 1.44E+07 1.13E+07 1.13E+07 1.21E+07 1.26E+07 1.17E+07 2.20E+07 1.09E+07 1.13E+07 3.23E+07 Cysteate 4.25E+05 3.20E+05 4.12E+05 5.68E+05 7.06E+05 1.19E+05 0.00E+00 1.29E+05 2.87E+04 1.16E+05 Cystine 9.38E+07 4.75E+07 6.65E+07 1.43E+08 7.25E+07 3.79E+07 2.38E+07 3.09E+07 2.34E+07 1.70E+07 Cytidine 6.50E+06 1.41E+07 1.05E+07 1.28E+07 1.52E+07 1.97E+07 6.33E+06 2.24E+07 1.66E+07 1.50E+07 Cytidine cyclic phosphate 0.00E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00 1.07E+05 5.70E+05 2.14E+05 2.30E+05 Cytidine diphosphate 1.07E+07 8.37E+06 8.65E+06 7.70E+06 6.90E+06 1.50E+07 1.68E+07 8.35E+06 9.43E+06 1.34E+07 Cytidine monophosphate 7.54E+06 7.97E+06 7.71E+06 2.36E+06 1.46E+06 1.11E+07 5.74E+06 1.55E+07 1.36E+07 1.21E+07 Deoxyadenosine triphosphate 6.27E+05 5.00E+05 6.39E+05 9.61E+05 9.66E+05 1.96E+05 2.33E+05 2.81E+04 4.75E+04 3.95E+05 Deoxycarnitine 4.66E+08 6.01E+08 4.40E+08 7.72E+08 6.93E+08 7.16E+08 2.01E+09 5.45E+08 4.12E+08 8.65E+08 Deoxycholate 4.76E+06 5.29E+06 2.39E+06 5.18E+06 0.00E+00 6.58E+06 5.78E+06 3.60E+06 5.17E+06 6.60E+05 Deoxycytidine diphosphate 9.87E+05 7.11E+05 8.52E+05 5.62E+05 3.31E+05 4.67E+05 3.76E+05 2.28E+05 3.24E+05 7.63E+05 Deoxycytidine monophosphate 1.14E+05 0.00E+00 0.00E+00 0.00E+00 9.62E+04 0.00E+00 0.00E+00 2.67E+04 9.05E+04 0.00E+00 Deoxyguanosine 0.00E+00 4.26E+04 7.34E+04 1.02E+05 1.30E+05 2.41E+05 4.88E+05 5.67E+05 1.71E+05 6.51E+05 Deoxyguanosine diphosphate 7.47E+07 4.83E+07 5.63E+07 9.61E+07 1.12E+08 4.20E+07 8.76E+07 2.08E+07 2.88E+07 7.00E+07 Deoxyguanosine monophosphate 2.28E+05 2.04E+05 1.65E+05 2.61E+05 3.73E+05 2.17E+05 3.80E+05 1.33E+05 3.49E+05 4.74E+05 Deoxyinosine 3.73E+04 2.95E+04 0.00E+00 0.00E+00 0.00E+00 4.82E+04 3.22E+04 2.42E+04 1.40E+05 1.90E+04 Deoxypentose monophosphates 3.76E+04 0.00E+00 5.90E+04 8.82E+04 6.81E+04 6.38E+04 0.00E+00 0.00E+00 0.00E+00 0.00E+00 Deoxyribose 2.94E+06 1.54E+06 2.32E+06 3.25E+06 3.51E+06 3.11E+06 9.83E+05 3.01E+06 1.75E+06 8.32E+05 Deoxyuridine 2.58E+06 9.89E+05 1.57E+06 2.11E+06 1.88E+06 2.10E+06 1.23E+06 7.65E+05 1.02E+06 4.69E+05 Dihydroxyacetone phosphate 2.02E+07 2.14E+07 3.00E+07 1.28E+07 1.11E+07 2.44E+07 3.39E+07 5.97E+07 5.20E+07 5.79E+07 Diphthamide 3.44E+05 2.36E+05 3.90E+05 4.87E+05 1.88E+05 5.03E+05 5.52E+05 1.52E+06 2.79E+05 7.96E+05 Ergothioneine 1.89E+06 6.74E+05 1.63E+06 4.90E+05 2.65E+05 4.51E+05 9.64E+05 5.70E+05 5.86E+05 1.04E+06 Erythrose 4-phosphate 9.71E+05 4.47E+05 3.48E+05 5.30E+05 3.02E+05 6.33E+04 0.00E+00 0.00E+00 5.65E+04 1.70E+05 FA (18:1) 4.84E+08 6.12E+08 4.54E+08 5.02E+08 7.67E+08 8.18E+08 8.43E+08 5.67E+08 5.57E+08 6.75E+08 FA (20:2) 4.34E+07 4.05E+07 4.25E+07 3.88E+07 5.73E+07 1.50E+08 8.86E+07 7.53E+07 7.58E+07 8.83E+07 Fructose 2.47E+09 2.14E+09 2.16E+09 2.64E+09 2.89E+09 1.92E+09 2.41E+09 1.47E+09 1.49E+09 2.41E+09 Fructose 1,6-bisphosphate 1.26E+08 8.28E+07 1.05E+08 1.11E+08 1.18E+08 1.42E+08 1.98E+08 9.43E+07 1.02E+08 1.69E+08 Fructose 6-phosphate 1.45E+08 8.04E+07 9.91E+07 1.11E+08 1.06E+08 1.45E+08 2.14E+08 1.92E+08 1.36E+08 1.67E+08 Fucose 1-phosphate 3.32E+06 1.31E+06 1.39E+06 1.90E+06 9.93E+05 1.02E+06 1.11E+06 5.69E+05 9.56E+05 1.02E+06 Fumarate 9.70E+07 8.10E+07 8.31E+07 1.42E+08 1.04E+08 5.36E+07 8.61E+07 5.80E+07 4.69E+07 8.11E+07 Galactose 1-phosphate 1.45E+08 8.04E+07 9.91E+07 1.11E+08 1.06E+08 1.45E+08 2.14E+08 1.92E+08 1.36E+08 1.67E+08 Galacturonate 1.16E+07 9.47E+06 1.76E+07 2.04E+07 3.47E+07 9.71E+06 1.06E+07 6.83E+06 8.59E+06 1.84E+07 Glu-Asp 2.64E+06 2.09E+06 2.63E+06 3.14E+06 2.31E+06 2.22E+06 2.30E+06 5.92E+05 1.33E+06 4.80E+06 Gluconate 5.59E+07 3.68E+07 5.91E+07 5.04E+07 6.93E+07 3.99E+07 3.97E+07 3.47E+07 3.07E+07 5.40E+07 Glucosamine 6-phosphate 3.80E+07 2.97E+07 3.29E+07 4.04E+07 3.28E+07 2.19E+07 2.17E+07 1.10E+07 1.37E+07 3.34E+07 Glucose 1-phosphate 5.49E+06 2.43E+06 3.13E+06 2.78E+06 2.64E+06 4.21E+06 8.19E+06 8.50E+06 4.60E+06 7.38E+06 Glucose 6-phosphate 1.45E+08 8.04E+07 9.91E+07 1.11E+08 1.06E+08 1.45E+08 2.74E+08 2.32E+08 1.36E+08 1.67E+08 Glu-Gln 7.40E+07 2.89E+07 4.68E+07 6.62E+07 3.66E+07 2.98E+07 2.41E+07 3.58E+07 1.99E+07 1.52E+07 Glu-Glu 2.06E+06 1.72E+06 2.54E+06 1.89E+06 1.99E+06 1.26E+06 2.11E+06 1.71E+06 1.52E+06 1.99E+06 Glutamate 2.34E+09 1.65E+09 1.67E+09 2.73E+09 1.79E+09 2.12E+09 2.08E+09 1.38E+09 1.25E+09 1.93E+09 Glutamylcysteine 5.64E+07 5.59E+07 5.98E+07 5.37E+07 5.96E+07 4.66E+07 4.92E+07 4.83E+07 3.47E+07 9.61E+07 glutamyllysine 2.57E+07 1.76E+07 2.50E+07 2.45E+07 2.21E+07 2.05E+07 2.64E+07 2.90E+07 3.22E+07 2.62E+07 Glutarate 3.18E+06 3.23E+06 4.77E+06 2.72E+06 2.53E+06 2.42E+06 1.70E+06 1.65E+06 1.79E+06 1.70E+06 Glutathione 4.25E+08 5.38E+08 6.34E+08 5.36E+08 6.04E+08 5.86E+08 7.70E+08 4.27E+08 3.99E+08 6.87E+08 Glutathione disulfide 1.42E+07 7.54E+06 2.15E+07 1.28E+07 1.41E+07 1.58E+07 1.93E+07 9.47E+06 1.45E+07 2.68E+07 Glycerate 3.27E+07 3.55E+07 3.30E+07 3.56E+07 5.25E+07 6.83E+07 4.39E+07 6.43E+07 5.97E+07 1.19E+08 Glycerol 3-phosphate 3.76E+07 2.15E+07 2.52E+07 3.40E+07 2.87E+07 1.91E+07 3.96E+07 2.06E+07 1.43E+07 3.23E+07 Glycerol cyclic phosphate 1.03E+06 2.07E+06 1.57E+06 2.80E+06 3.15E+06 9.49E+05 8.28E+05 6.71E+05 5.90E+05 1.25E+06 Glycerophosphocholine 1.66E+10 1.48E+10 1.48E+10 1.89E+10 1.95E+10 1.16E+10 1.23E+10 7.71E+09 7.43E+09 1.38E+10 Glycerophosphoethanolamine 4.58E+08 3.14E+08 3.52E+08 4.06E+08 4.47E+08 2.48E+08 2.31E+08 1.54E+08 1.41E+08 2.48E+08 Glycerophosphoglycerol 1.64E+07 9.41E+06 1.19E+07 1.43E+07 1.56E+07 7.62E+06 7.78E+06 3.73E+06 5.30E+06 1.06E+07 Glycerophosphoinositol 1.91E+08 1.49E+08 1.82E+08 1.92E+08 1.89E+08 1.06E+08 1.99E+08 9.40E+07 9.77E+07 1.95E+08 Gly-Leu 1.28E+05 1.52E+05 6.86E+04 0.00E+00 1.31E+05 3.20E+05 6.66E+04 0.00E+00 6.00E+04 1.03E+05 Guanidinosuccinate 1.54E+05 0.00E+00 0.00E+00 6.38E+04 0.00E+00 1.21E+05 0.00E+00 0.00E+00 2.10E+04 4.01E+04 Guanine 1.25E+07 4.11E+07 3.04E+07 1.41E+07 5.07E+07 9.44E+07 1.85E+07 2.06E+08 1.13E+08 9.30E+07 Guanosine 7.52E+06 0.00E+00 0.00E+00 6.37E+06 7.54E+06 0.00E+00 1.08E+07 2.89E+07 2.05E+07 1.81E+07 Guanosine diphosphate 8.08E+07 6.38E+07 7.21E+07 6.56E+07 5.68E+07 6.65E+07 7.61E+07 3.70E+07 4.34E+07 7.25E+07 Guanosine diphosphate mannose 1.03E+07 8.80E+06 9.78E+06 1.21E+07 1.22E+07 1.18E+07 1.33E+07 6.55E+06 7.54E+06 1.38E+07 Guanosine monophosphate 4.18E+07 4.21E+07 5.00E+07 2.63E+07 2.01E+07 4.29E+07 6.08E+07 9.37E+07 7.08E+07 7.72E+07 Hexarates 1.16E+07 9.47E+06 1.76E+07 2.04E+07 3.47E+07 9.71E+06 1.06E+07 6.83E+06 8.59E+06 1.84E+07 Hippurate 4.50E+07 2.24E+07 1.97E+07 3.04E+07 2.94E+07 3.73E+07 9.90E+06 1.47E+07 1.61E+07 8.43E+06 Homovanillate 2.52E+06 2.57E+06 2.37E+06 3.64E+06 3.70E+06 2.06E+06 6.96E+05 1.22E+06 9.16E+05 1.39E+06 Hydroquinone 2.66E+05 4.97E+05 3.46E+05 5.77E+05 1.50E+05 3.28E+05 3.52E+05 0.00E+00 0.00E+00 3.08E+05 Hydroxyphenyllactate 2.52E+06 2.57E+06 2.37E+06 3.64E+06 3.70E+06 2.06E+06 6.96E+05 1.22E+06 9.16E+05 1.39E+06 Hypotaurine 0.00E+00 0.00E+00 2.30E+05 0.00E+00 2.98E+05 1.55E+05 1.62E+05 0.00E+00 0.00E+00 4.31E+05 IMP 2.00E+06 4.33E+05 4.45E+05 1.08E+06 5.78E+05 2.14E+06 3.68E+06 1.34E+06 1.04E+06 2.76E+06 Indole 3.57E+05 0.00E+00 9.23E+06 7.82E+06 1.57E+07 0.00E+00 0.00E+00 1.54E+06 1.88E+06 0.00E+00 Indole-3-acetate 2.38E+06 2.58E+06 3.56E+06 4.75E+06 3.81E+06 3.64E+05 3.96E+05 7.85E+05 7.27E+05 4.90E+05 Indole-3-pyruvate 3.57E+05 5.60E+04 0.00E+00 7.58E+05 2.38E+05 3.66E+05 3.63E+05 8.01E+04 2.95E+05 2.66E+05 Indoleacetaldehyde 1.82E+06 7.66E+05 1.28E+06 1.77E+06 1.12E+06 1.14E+06 9.28E+05 3.23E+05 5.94E+05 1.52E+05 Inosine monophosphate 2.16E+07 3.85E+06 5.75E+06 1.45E+07 4.90E+06 1.80E+07 3.10E+07 1.32E+07 1.21E+07 2.89E+07 Ketoleucine 1.33E+08 1.31E+08 8.82E+07 1.02E+08 1.77E+08 1.44E+08 6.09E+07 1.34E+08 1.04E+08 1.50E+08 Lactate 4.58E+06 0.00E+00 1.08E+08 7.82E+07 1.73E+07 0.00E+00 0.00E+00 3.06E+06 0.00E+00 0.00E+00 L-DOPA 2.24E+05 1.04E+05 3.64E+05 2.46E+05 8.43E+05 2.05E+06 3.05E+06 4.31E+06 3.64E+06 7.26E+06 Leu-Leu 0.00E+00 2.21E+05 1.99E+05 0.00E+00 1.92E+05 1.60E+05 1.61E+05 1.59E+05 1.89E+05 1.13E+05 Leu-Val 3.65E+06 8.44E+06 7.22E+06 7.49E+06 7.10E+06 0.00E+00 1.51E+07 7.58E+06 1.62E+07 7.23E+06 Lumichrome 1.98E+06 9.22E+04 7.25E+05 8.31E+05 1.82E+06 8.10E+05 0.00E+00 3.56E+05 4.47E+05 1.71E+06 Lyso-PC (16:0) 2.96E+07 2.41E+07 1.86E+07 2.24E+07 1.65E+07 4.43E+07 3.70E+07 0.00E+00 1.17E+07 1.07E+07 Lyso-PC (17:0) 3.46E+05 2.49E+05 1.27E+05 0.00E+00 2.37E+05 4.10E+05 1.27E+05 0.00E+00 1.27E+05 8.03E+04 Lyso-PC (18:0) 4.37E+07 3.17E+07 3.81E+07 4.00E+07 6.14E+07 4.68E+07 4.65E+07 0.00E+00 0.00E+00 0.00E+00 Lyso-PC (18:1) 1.33E+07 7.36E+06 1.11E+07 4.87E+06 0.00E+00 6.68E+06 1.44E+07 0.00E+00 4.87E+06 0.00E+00 Lyso-PC (22:4) 1.59E+06 7.64E+05 5.32E+05 2.58E+05 4.41E+05 7.36E+05 3.95E+06 4.58E+05 2.90E+05 1.20E+06 Lyso-PE (18:0) 1.44E+05 9.09E+05 1.07E+06 1.01E+06 2.45E+05 1.35E+06 2.28E+06 2.00E+05 3.16E+05 1.08E+05 Malate 1.20E+09 1.02E+09 1.05E+09 1.70E+09 1.37E+09 6.68E+08 6.85E+08 7.20E+08 5.96E+08 1.02E+09 Maleate 1.63E+06 0.00E+00 3.98E+05 1.41E+06 6.28E+05 0.00E+00 8.68E+05 1.34E+06 7.55E+05 0.00E+00 Methyglutarate 6.11E+06 9.07E+06 3.64E+06 7.54E+06 7.40E+06 2.91E+06 2.50E+06 1.92E+06 1.44E+06 3.55E+06 Methyl vanillate 8.22E+04 1.82E+05 1.58E+06 2.84E+05 1.68E+05 2.45E+05 1.08E+06 5.45E+04 0.00E+00 0.00E+00 Methylguanine 2.59E+05 8.29E+05 3.50E+05 3.45E+05 2.67E+05 3.12E+05 3.68E+05 5.83E+05 7.79E+05 6.61E+05 Met-Leu 1.66E+06 5.28E+06 2.57E+06 1.77E+06 0.00E+00 7.28E+06 8.08E+06 8.54E+06 6.45E+06 4.76E+06 Mevalonate 8.32E+05 9.59E+05 1.08E+06 1.53E+06 1.25E+06 1.52E+06 6.12E+05 1.19E+06 5.56E+05 4.26E+05 Monoethylmalonate 3.18E+06 3.23E+06 4.77E+06 2.72E+06 2.53E+06 2.42E+06 1.70E+06 1.65E+06 1.79E+06 1.70E+06 Monomethylglutarate 6.11E+06 9.07E+06 3.64E+06 7.54E+06 7.40E+06 2.91E+06 2.50E+06 1.92E+06 1.44E+06 3.55E+06 Myoinositol 2.47E+09 2.14E+09 2.16E+09 2.64E+09 2.89E+09 1.92E+09 2.41E+09 1.47E+09 1.49E+09 2.41E+09 N,N,N-Trimethyllysine 5.71E+07 6.82E+07 1.19E+08 7.49E+07 6.83E+07 1.03E+08 8.52E+07 8.76E+07 5.44E+07 9.81E+07 N,N-Dimethylarginine 4.44E+07 4.35E+07 9.32E+07 6.41E+07 5.29E+07 8.43E+07 6.89E+07 4.21E+07 3.63E+07 5.92E+07 N,N-Dimethyllysine 2.85E+04 3.98E+04 6.98E+04 0.00E+00 3.78E+04 8.78E+04 0.00E+00 0.00E+00 1.64E+04 2.07E+04 N-Acetylalanine 9.54E+06 9.16E+06 6.30E+06 1.43E+07 8.73E+06 7.51E+06 1.54E+06 9.38E+06 7.19E+06 4.92E+06 N-Acetylasparagine 3.44E+05 0.00E+00 8.99E+05 7.27E+05 7.61E+05 2.06E+05 2.80E+05 2.40E+05 1.87E+05 0.00E+00 N-Acetylcysteine 2.04E+05 2.29E+05 3.45E+05 2.77E+05 3.19E+05 1.28E+05 2.28E+05 5.26E+04 1.40E+05 1.40E+05 N-Acetylglycine 6.48E+06 3.67E+06 5.98E+06 1.03E+07 3.27E+06 5.18E+06 0.00E+00 8.07E+06 5.05E+06 6.28E+06 N-Acetylhexosamine 8.84E+04 5.11E+05 1.57E+05 6.17E+05 1.13E+06 1.11E+06 2.35E+05 2.09E+06 7.89E+05 6.60E+05 N-Acetylhexosamine phosphate 4.30E+07 2.98E+07 3.31E+07 2.76E+07 3.82E+07 2.85E+07 2.04E+07 2.41E+07 2.29E+07 3.80E+07 N-Acetylleucine 6.59E+05 8.39E+05 8.69E+04 8.41E+05 2.23E+06 4.07E+05 9.41E+05 5.20E+05 6.18E+05 6.34E+04 N-Acetylmethionine 2.32E+06 1.62E+06 1.59E+06 2.18E+06 1.89E+06 2.65E+06 1.93E+06 1.42E+06 3.01E+06 1.42E+06 N-Acetylornithine 2.48E+06 2.26E+06 3.09E+06 4.36E+06 3.47E+06 2.42E+06 1.20E+06 1.60E+06 1.11E+06 1.22E+06 NAD+ 2.78E+08 1.74E+08 2.31E+08 2.63E+08 3.18E+08 2.90E+08 2.81E+08 1.77E+08 1.55E+08 4.14E+08 NADH 7.76E+06 3.60E+06 5.61E+06 6.10E+06 4.31E+06 3.28E+06 5.21E+06 2.09E+06 1.76E+06 5.00E+06 NADP+ 4.62E+06 4.85E+06 3.49E+06 4.00E+06 4.17E+06 2.86E+06 6.01E+06 2.62E+06 2.31E+06 5.17E+06 NADPH 1.93E+06 9.62E+05 1.17E+06 1.70E+06 1.05E+06 9.20E+05 2.41E+06 6.38E+05 4.24E+05 1.60E+06 N-Formylmethionine 9.84E+06 7.41E+06 5.77E+06 1.03E+07 8.99E+06 1.09E+07 6.40E+06 2.15E+06 6.45E+06 5.73E+06 Nicotinamide 3.36E+09 3.23E+09 2.27E+09 3.21E+09 2.59E+09 4.61E+09 2.93E+09 1.71E+09 2.57E+09 1.88E+09 Nicotinamide hypoxanthine dinucleotide 0.00E+00 7.48E+04 0.00E+00 4.16E+04 5.42E+04 0.00E+00 4.23E+04 0.00E+00 0.00E+00 9.95E+04 Nicotinamide mononucleotide 2.21E+06 2.65E+06 2.50E+06 2.28E+06 3.00E+06 2.78E+06 1.97E+06 1.41E+06 1.10E+06 3.54E+06 N-Methylaspartate 1.08E+09 1.04E+09 9.26E+08 1.33E+09 1.16E+09 1.22E+09 1.45E+09 9.54E+08 8.66E+08 1.47E+09 N-Methylglutamate 2.46E+06 5.54E+06 1.60E+06 3.61E+06 4.50E+06 6.32E+05 1.60E+06 1.54E+06 2.49E+06 1.62E+06 Norvaline 3.31E+08 2.54E+08 3.18E+08 2.52E+08 4.33E+08 2.26E+08 1.28E+08 1.80E+08 1.68E+08 2.53E+08 O-Acetylserine 1.01E+05 0.00E+00 0.00E+00 1.97E+05 0.00E+00 0.00E+00 1.15E+05 1.42E+05 0.00E+00 0.00E+00 Octopamine 1.76E+05 4.29E+05 3.96E+05 0.00E+00 6.20E+05 4.44E+05 2.50E+05 3.16E+05 9.08E+04 5.94E+05 Octopine 2.10E+06 1.08E+06 1.54E+06 2.15E+06 1.49E+06 9.20E+05 1.13E+06 1.47E+06 8.83E+05 1.02E+06 Ophthalmate 3.56E+06 3.16E+06 5.98E+06 6.05E+06 3.88E+06 4.16E+06 3.09E+06 3.20E+06 4.01E+06 6.23E+06 Ornithine 5.46E+06 3.67E+06 3.28E+06 3.92E+06 4.14E+06 2.34E+06 1.07E+06 6.40E+05 4.17E+05 1.53E+06 Orotidine 3.29E+06 2.51E+06 4.01E+06 3.48E+06 2.75E+06 1.97E+06 1.89E+06 1.04E+06 1.65E+06 3.46E+06 Oxalate 2.31E+05 5.40E+05 5.23E+05 1.12E+06 6.06E+05 8.59E+05 0.00E+00 4.29E+05 0.00E+00 4.91E+05 Oxoadipate 7.66E+06 5.71E+06 6.30E+06 4.89E+06 8.16E+06 4.59E+06 6.53E+06 6.31E+06 4.29E+06 7.03E+06 Pantothenate 1.08E+07 1.17E+07 8.88E+06 1.17E+07 1.44E+07 7.60E+06 7.19E+06 6.23E+06 1.22E+07 6.13E+06 PC (32:0) 4.93E+07 7.60E+07 6.65E+07 6.60E+07 1.09E+08 1.01E+08 4.06E+07 9.62E+07 1.15E+08 1.20E+08 PC (32:1) 1.17E+08 1.90E+08 1.77E+08 1.75E+08 2.75E+08 2.65E+08 1.65E+08 2.43E+08 2.58E+08 2.50E+08 PC (32:2) 3.91E+06 6.45E+06 8.00E+06 2.55E+06 7.41E+06 3.29E+06 5.64E+06 8.90E+06 9.66E+06 7.54E+06 PC (34:1) 3.39E+08 8.10E+08 5.89E+08 5.82E+08 1.18E+09 1.09E+09 5.06E+08 1.09E+09 1.18E+09 1.22E+09 PC (34:2) 1.62E+08 2.75E+08 2.36E+08 2.49E+08 4.44E+08 3.69E+08 2.59E+08 3.43E+08 3.44E+08 3.81E+08 PC (36:1) 6.46E+07 1.31E+08 1.02E+08 8.74E+07 1.71E+08 2.07E+08 5.20E+07 2.29E+08 2.27E+08 2.68E+08 PC (36:2) 1.48E+08 3.10E+08 2.47E+08 2.22E+08 4.72E+08 4.81E+08 2.29E+08 5.37E+08 4.25E+08 5.19E+08 PC (36:4) 1.22E+09 2.06E+09 1.82E+09 1.55E+09 2.88E+09 3.28E+09 2.71E+09 2.33E+09 2.79E+09 2.92E+09 PC (36:5) 1.21E+08 1.46E+08 1.28E+08 1.18E+08 1.95E+08 1.87E+08 2.15E+08 1.38E+08 1.78E+08 1.62E+08 PC (38:4) 4.17E+08 1.04E+09 8.31E+08 8.21E+08 1.68E+09 1.58E+09 7.73E+08 1.82E+09 1.64E+09 1.88E+09 PC (38:5) 4.34E+08 7.63E+08 6.16E+08 6.01E+08 1.04E+09 1.09E+09 7.92E+08 1.04E+09 1.08E+09 1.09E+09 PC (40:4) 2.62E+07 1.41E+08 8.05E+07 6.52E+07 2.14E+08 1.86E+08 6.01E+07 2.76E+08 2.07E+08 2.35E+08 PC (40:5) 1.07E+08 2.82E+08 2.21E+08 1.89E+08 4.02E+08 4.35E+08 1.95E+08 3.71E+08 4.30E+08 4.70E+08 PC (40:6) 2.12E+08 3.59E+08 2.96E+08 3.00E+08 5.35E+08 5.02E+08 3.34E+08 5.78E+08 5.36E+08 5.40E+08 PC (40:8) 3.83E+07 3.45E+07 3.22E+07 3.66E+07 4.35E+07 7.57E+07 6.29E+07 3.99E+07 6.37E+07 4.62E+07 PC (44:8) 1.71E+06 1.28E+07 6.95E+06 3.09E+06 4.24E+06 1.15E+07 7.24E+06 1.36E+07 1.61E+07 1.97E+07 P-DMEA 2.32E+07 1.79E+07 2.11E+07 2.29E+07 2.03E+07 3.68E+07 2.62E+07 1.77E+07 2.75E+07 4.68E+07 PE (34:1) 1.48E+06 3.01E+06 4.80E+06 2.82E+05 4.56E+06 4.09E+06 3.96E+06 4.12E+06 6.64E+06 3.13E+06 PE (36:1) 1.96E+07 5.37E+07 3.94E+07 3.58E+07 6.56E+07 6.05E+07 3.75E+07 6.14E+07 6.80E+07 6.75E+07 PE (36:2) 2.63E+06 1.84E+06 1.99E+06 2.88E+06 1.20E+06 3.39E+06 2.20E+06 4.95E+06 7.87E+06 3.92E+06 PE (36:3) 0.00E+00 6.61E+05 0.00E+00 0.00E+00 1.35E+06 6.29E+05 0.00E+00 8.24E+05 3.90E+05 0.00E+00 PE (38:1) 2.63E+06 2.00E+07 1.31E+07 6.62E+06 2.38E+07 1.75E+07 6.25E+06 2.22E+07 2.94E+07 3.20E+07 PE (38:3) 0.00E+00 4.92E+06 4.50E+06 1.89E+06 1.94E+06 5.49E+06 3.14E+06 2.89E+06 6.05E+06 6.03E+06 PE (38:4) 2.30E+07 4.21E+07 3.60E+07 2.89E+07 6.28E+07 5.97E+07 4.63E+07 5.25E+07 4.82E+07 4.27E+07 PE (38:5) 1.58E+06 8.12E+06 6.34E+06 1.04E+06 8.38E+06 8.76E+06 7.54E+06 6.08E+06 6.27E+06 7.75E+06 PE (38:6) 1.03E+06 1.20E+06 6.89E+05 0.00E+00 1.09E+06 3.79E+06 2.02E+06 1.90E+06 1.52E+06 1.69E+06 PE (40:5) 1.16E+07 2.50E+07 1.78E+07 1.83E+07 1.76E+07 2.99E+07 3.03E+07 2.71E+07 3.57E+07 3.13E+07 PE (40:7) 6.13E+05 2.44E+05 0.00E+00 5.90E+05 2.18E+05 7.70E+05 1.23E+06 1.59E+06 1.46E+06 2.40E+06 Pentoses 1.03E+06 1.01E+06 5.74E+05 1.71E+06 5.98E+05 4.91E+05 0.00E+00 3.47E+05 3.82E+05 1.16E+05 Phosphocreatine 9.44E+05 8.77E+05 4.27E+04 2.24E+06 2.87E+06 3.45E+04 4.24E+05 0.00E+00 0.00E+00 4.63E+04 Phosphoenolpyruvate 2.15E+07 2.17E+07 1.95E+07 1.57E+07 1.89E+07 1.83E+07 3.21E+07 1.23E+07 1.35E+07 2.65E+07 Phosphoethanolamine 1.37E+06 9.12E+05 1.03E+06 1.27E+06 1.50E+06 2.47E+05 1.80E+05 5.37E+04 5.76E+04 2.93E+05 Phosphorylcholine 2.38E+09 2.16E+09 1.78E+09 2.57E+09 2.03E+09 2.91E+09 3.23E+09 1.68E+09 2.38E+09 4.25E+09 Pipecolate 3.37E+06 1.21E+07 9.61E+06 1.17E+07 1.48E+07 8.64E+06 6.93E+06 1.01E+07 7.84E+06 1.13E+07 Proline 2.83E+10 4.60E+10 4.28E+10 6.47E+10 6.70E+10 4.54E+10 4.31E+10 2.92E+10 2.96E+10 5.31E+10 propionylcholine 3.17E+05 1.43E+05 0.00E+00 8.67E+05 2.95E+05 0.00E+00 3.68E+05 7.23E+05 1.80E+05 7.67E+04 PS (36:4) 8.13E+05 0.00E+00 1.43E+06 0.00E+00 2.32E+06 2.02E+06 1.08E+06 0.00E+00 6.72E+05 6.86E+05 PS (38:3) 0.00E+00 2.98E+05 0.00E+00 1.40E+05 2.39E+06 2.00E+06 6.31E+04 0.00E+00 0.00E+00 1.26E+06 PS (38:5) 7.61E+05 1.20E+06 1.23E+06 5.86E+05 1.64E+06 2.07E+06 1.52E+06 7.03E+05 6.26E+05 4.27E+06 PS (38:6) 0.00E+00 0.00E+00 7.48E+05 0.00E+00 1.87E+06 9.31E+05 9.16E+05 0.00E+00 5.60E+05 1.99E+06 PS (40:5) 2.51E+07 3.12E+07 2.78E+07 2.78E+07 6.75E+07 4.01E+07 3.07E+07 1.78E+07 3.05E+07 3.97E+07 PS (40:6) 1.66E+07 2.14E+07 2.24E+07 2.06E+07 5.23E+07 2.67E+07 1.70E+07 1.16E+07 1.94E+07 3.18E+07 Psicose 2.89E+07 3.35E+07 2.17E+07 4.59E+07 4.57E+07 2.10E+07 1.95E+07 2.25E+07 2.02E+07 3.19E+07 Pyridoxal 2.04E+07 1.68E+07 1.48E+07 2.33E+07 2.57E+07 1.98E+07 1.73E+07 1.34E+07 1.68E+07 1.30E+07 Pyrrole 2-carboxylate 2.07E+06 8.09E+05 1.31E+06 4.20E+05 2.95E+06 1.53E+06 1.39E+06 1.16E+06 8.06E+05 7.83E+05 Pyrroline-5-carboxylate 3.26E+06 3.14E+06 3.76E+06 5.15E+05 5.49E+06 2.75E+06 1.96E+06 3.37E+06 1.38E+06 1.90E+06 Pyruvate 1.41E+09 9.59E+08 1.06E+09 1.64E+09 1.40E+09 6.71E+08 5.56E+08 4.40E+08 3.95E+08 3.00E+08 Quinate 1.03E+06 5.97E+06 8.67E+05 9.57E+05 4.78E+05 3.58E+05 0.00E+00 2.64E+05 8.96E+05 5.71E+05 Raffinose 1.33E+07 1.57E+06 3.21E+06 3.71E+05 9.38E+05 1.97E+06 1.52E+06 6.58E+07 2.47E+07 1.59E+06 Riboflavin 9.81E+05 5.24E+05 6.10E+05 5.48E+05 4.87E+05 1.23E+06 7.75E+05 5.78E+05 6.37E+05 5.50E+05 Ribulose/Ribose/Xylulose 5-phosphate 6.15E+07 9.23E+07 9.23E+07 6.72E+07 7.26E+07 9.58E+07 1.60E+08 1.31E+08 1.17E+08 1.46E+08 Saccharate 3.74E+05 7.59E+04 7.08E+05 3.45E+05 5.69E+04 1.68E+06 1.86E+06 1.16E+06 1.14E+06 1.51E+06 S-Adenosylhomocysteine 1.10E+05 1.81E+05 7.56E+05 5.78E+05 4.66E+05 8.97E+05 5.45E+05 2.07E+06 9.59E+05 1.02E+06 S-Adenosylmethionine 3.84E+08 3.36E+08 4.34E+08 4.87E+08 4.76E+08 3.39E+08 5.02E+08 3.41E+08 2.96E+08 5.05E+08 Sedoheptulose 7-phosphate 2.22E+07 1.25E+07 1.72E+07 1.83E+07 1.93E+07 2.84E+07 4.16E+07 3.01E+07 2.72E+07 3.98E+07 Ser-Arg 9.28E+06 1.12E+07 1.05E+07 1.05E+07 7.90E+06 1.45E+07 2.05E+07 1.59E+07 1.28E+07 9.67E+06 Serine 6.25E+08 4.80E+08 5.73E+08 7.63E+08 5.71E+08 3.74E+08 4.56E+08 3.09E+08 3.17E+08 5.49E+08 Serotonin 4.35E+06 6.54E+06 9.62E+06 6.48E+06 4.39E+06 6.70E+06 2.98E+06 1.31E+07 2.19E+06 6.08E+06 SM (d18:1/14:0) 9.90E+06 2.15E+07 1.44E+07 1.58E+07 1.47E+07 2.44E+07 1.20E+07 1.70E+07 2.00E+07 1.11E+07 SM (d18:1/18:1) 1.50E+07 1.92E+07 1.55E+07 1.45E+07 2.39E+07 2.43E+07 1.45E+06 2.53E+07 2.56E+07 2.87E+07 S-Methylthioadenosine 7.85E+06 5.52E+06 3.74E+06 4.41E+06 4.76E+06 5.45E+06 3.39E+06 3.86E+06 6.17E+06 4.30E+06 Sphinganine 4.04E+06 2.00E+06 1.06E+06 2.18E+06 2.74E+06 1.03E+07 3.60E+06 4.35E+06 2.30E+06 7.58E+05 Sphingosine 1.69E+08 3.75E+08 2.18E+08 2.45E+08 3.34E+08 4.57E+08 3.26E+08 4.01E+08 3.51E+08 2.42E+08 Stachyose 8.08E+06 5.79E+05 1.67E+06 3.88E+05 5.52E+05 4.54E+05 1.12E+06 4.31E+07 1.57E+07 6.52E+05 Suberate 4.10E+06 3.37E+06 2.24E+06 4.69E+06 2.13E+06 0.00E+00 2.48E+06 1.73E+06 2.11E+06 7.18E+06 Taurine 6.54E+06 5.03E+06 5.92E+06 4.53E+06 6.13E+06 5.38E+06 1.40E+07 6.36E+06 5.06E+06 9.08E+06 Taurocyamine 1.87E+09 1.55E+09 1.65E+09 1.70E+09 1.59E+09 1.77E+09 2.28E+09 1.56E+09 1.29E+09 2.09E+09 Thiamine 2.30E+06 6.41E+05 1.11E+06 2.18E+06 1.62E+06 2.35E+06 1.50E+06 5.38E+05 1.39E+06 7.29E+05 Thiamine monophosphate 0.00E+00 3.69E+05 1.25E+05 2.42E+05 2.20E+05 8.29E+05 2.58E+05 1.31E+05 2.03E+05 4.30E+05 Thioproline 8.73E+06 7.80E+06 1.05E+07 1.23E+07 4.24E+06 1.18E+07 1.26E+07 7.67E+06 1.08E+07 1.08E+07 Thr-Arg 9.91E+06 1.51E+07 1.39E+07 1.25E+07 1.74E+07 1.33E+07 2.32E+07 3.08E+07 1.51E+07 1.57E+07 Threonate 8.40E+07 5.39E+07 7.69E+07 9.11E+07 6.72E+07 6.68E+07 5.74E+07 3.81E+07 3.82E+07 7.14E+07 Threonine 1.22E+09 8.70E+08 1.08E+09 1.54E+09 1.17E+09 8.17E+08 9.09E+08 7.20E+08 5.69E+08 7.88E+08 Thymidine monophosphate 0.00E+00 2.42E+05 1.52E+05 0.00E+00 0.00E+00 0.00E+00 1.44E+05 7.22E+05 4.14E+05 6.16E+05 trans-4-Hydroxyproline 1.49E+08 1.57E+08 1.62E+08 2.55E+08 2.37E+08 1.70E+08 1.57E+08 8.59E+07 7.58E+07 1.97E+08 trans-Aconitate 4.03E+07 4.99E+07 5.56E+07 5.32E+07 4.10E+07 7.51E+07 6.02E+07 6.00E+07 4.24E+07 5.25E+07 Trigonelline 2.00E+07 1.42E+07 1.88E+07 2.29E+07 1.77E+07 7.49E+06 1.82E+07 1.13E+07 1.15E+07 1.91E+07 Tyr-Arg 1.56E+06 4.19E+06 3.89E+06 5.45E+06 7.44E+06 3.07E+06 4.50E+06 1.32E+07 2.18E+06 4.41E+06 Tyrosine 5.65E+08 6.63E+08 7.81E+08 1.19E+09 8.87E+08 7.65E+08 4.52E+08 5.06E+08 4.03E+08 4.34E+08 UDP-D-galacturonate 3.81E+06 2.58E+06 2.76E+06 4.00E+06 1.88E+06 2.50E+06 3.02E+06 1.43E+06 1.63E+06 0.00E+00 UDP-glucose 4.80E+07 3.30E+07 3.04E+07 4.31E+07 3.41E+07 2.80E+07 5.30E+07 2.51E+07 3.13E+07 4.78E+07 UDP-N-acetylglucosamine 3.20E+08 0.00E+00 2.94E+08 0.00E+00 0.00E+00 1.94E+08 2.87E+08 0.00E+00 1.76E+08 3.43E+08 Uracil 1.66E+08 9.07E+07 9.45E+07 1.32E+08 1.60E+08 1.21E+08 9.20E+07 5.95E+07 7.49E+07 6.68E+07 Ureidosuccinate 1.08E+06 1.10E+06 1.46E+06 1.26E+06 6.53E+05 4.85E+05 6.34E+05 5.97E+05 4.95E+05 7.27E+05 Uridine 4.88E+07 3.18E+07 4.22E+07 5.36E+07 4.38E+07 4.78E+07 3.44E+07 2.78E+07 4.06E+07 1.92E+07 Uridine diphosphate 6.08E+07 4.70E+07 5.01E+07 5.15E+07 4.27E+07 2.94E+07 7.06E+07 2.49E+07 3.37E+07 6.72E+07 Uridine monophosphate 5.60E+07 5.40E+07 5.38E+07 3.61E+07 2.87E+07 4.63E+07 3.00E+07 7.23E+07 6.37E+07 6.96E+07 Uridine triphosphate 3.47E+07 2.24E+07 2.38E+07 4.17E+07 3.67E+07 2.36E+07 3.56E+07 7.54E+06 1.10E+07 2.74E+07 Urocanate 1.42E+06 1.42E+07 6.47E+07 1.46E+07 8.22E+06 6.19E+06 5.15E+06 2.52E+07 3.10E+07 5.85E+07 Ursodeoxycholate 4.76E+06 5.29E+06 2.39E+06 5.18E+06 0.00E+00 6.58E+06 5.78E+06 3.60E+06 5.17E+06 6.60E+05 Valine 1.13E+09 7.90E+08 7.44E+08 1.31E+09 1.01E+09 8.96E+08 6.92E+08 6.38E+08 5.25E+08 6.73E+08 Xanthosine 0.00E+00 6.12E+04 2.11E+05 1.22E+05 0.00E+00 1.58E+05 2.04E+05 1.74E+05 1.55E+05 0.00E+00 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG HMDB Formula RT Polarity m/z 2,3-Dihydroxybenzoate C00196 HMDB00397 C7H6O4 4.4 Negative 153.0193087 2-Hydroxybutyrate C05984 HMDB00008 C4H8O3 4.5 Negative 103.0400441 3-(2-Hydroxyphenyl)propanoate C01198 HMDB33752 C9H10O3 3 Negative 165.0556942 3,4-Dihydroxybenzoate C00230 HMDB01856 C7H6O4 7.6 Negative 153.0193087 3-Dehydroshikimate C02637 YMDB00390 C7H8O5 6.9 Negative 171.0298734 3-Hydroxybenzoate C00587 HMDB02466 C7H6O3 5.3 Negative 137.0243941 3-Hydroxymethylglutarate C03761 HMDB00355 C6H10O5 8.3 Negative 161.0455234 3-Methylhistamine HMDB01861 C6H11N3 9.5 Positive 126.1025974 4-Aminobenzoate C00568 HMDB01392 C7H7NO2 5.7 Negative 136.0403785 4-Guanidinobutanoate C01035 HMDB03464 C5H11N3O2 7.3 Positive 146.0924266 4-Guanidinobutyric acid C01035 HMDB03464 C5H11N3O2 7.37 Positive 146.0924 4-Hydroxybenzoate C00156 HMDB00500 C7H6O3 5.7 Negative 137.0243941 4-Imidazoleacetate C02835 HMDB02024 C5H6N2O2 6.7 Positive 127.0502274 5-Aminolevulinate C00430 HMDB01149 C5H9NO3 7.3 Positive 132.0655432 5-Aminopentanoate C00431 HMDB03355 C5H11NO2 7.6 Negative 116.0716786 6-Carboxyhexanoate C02656 HMDB00857 C7H12O4 7.9 Negative 159.06626 6-Hydroxynicotinate C01020 HMDB02658 C6H5NO3 6.4 Negative 138.019643 6-Phosphogluconate C00345 HMDB01316 C6H13O10P 10.4 Negative 275.0173331 6-Phosphonogluconolactone HMDB01127 C6H11O9P 11 Positive 259.0213685 Acetylaminoadipate HMDB62715 C8H13NO5 9 Positive 204.0866725 Acetylarginine HMDB0004620 C8H16N4O3 7.50 Positive 217.1301 Acetylcarnitine C02571 HMDB00201 C9H17NO4 5.1 Positive 204.123058 Acetylcholine C01996 HMDB00895 C7H16NO2 6.8 Positive 146.1181038 Acetyl-CoA C00024 HMDB01206 C23H38N7O17P3S 8.2 Positive 810.1330731 Adenosine C00212 HMDB00050 C10H13N5O4 3.9 Positive 268.1040539 Adenosine diphosphate C00008 HMDB01341 C10H15N5O10P2 8.9 Positive 428.0366667 Adenosine monophosphate C00020 HMDB00045 C10H14N5O7P 7.8 Positive 348.0703843 Adenosine triphosphate C00002 HMDB00538 C10H16N5O13P3 9.8 Positive 508.0029972 Adenylsuccinate HMDB00536 C14H18N5O11P 11.5 Positive 464.081295 Adipate C06104  HMDB00448 C6H10O4 8.3 Negative 145.0506088 ADP-ribose C00301 HMDB01178 C15H23N5O14P2 8.8 Positive 560.0789735 ADP-ribose phosphate C19851 HMDB06336 C15H24N5O17P3 11.6 Positive 640.0453039 Agmatine sulfate C00179 HMDB01432 C5H14N4 12.5 Positive 131.129146 AICAR C04677 HMDB01517 C9H15N4O8P 8.6 Negative 337.05545 Ala-Leu HMDB28691 C9H18N2O3 4.3 Negative 201.1244424 Alanine C00041 HMDB00161 C3H7NO2 7.4 Positive 90.05497847 alpha-Ketoglutarate C00026 HMDB00208 C5H6O5 9.2 Negative 145.0142233 Anthranilate C00108 HMDB01123 C7H7NO2 5.7 Negative 136.0403785 Argininosuccinate C03406 HMDB00052 C10H18N4O6 9.2 Positive 291.1299 Ascorbate HMDB0000044 C6H8O6 8.04 Negative 175.0248 Asparagine C00152 HMDB00168 C4H8N2O3 7.8 Positive 133.0607921 Aspartate C16433 HMDB00191 C4H7NO4 8.2 Negative 132.0302077 Aspartylglycosamine HMDB00489 C12H21N3O8 8.5 Positive 336.1401647 Asp-Pro HMDB28761 C9H14N2O5 7.7 Positive 231.0975716 beta-Alanine C00099 HMDB00056 C3H7NO2 7.5 Positive 90.054979 Betaine C00719 HMDB00043 C5H11NO2 5.1 Positive 118.0862786 Biotin C00120 HMDB00030 C10H16N2O3S 5.1 Negative 243.0808631 Carnitine C00318 HMDB00062 C7H15NO3 6.7 Positive 162.1124934 Carnosine C00386 HMDB00033 C9H14N4O3 8 Positive 227.1138903 CDP-ethanolamine C00570 HMDB01564 C11H20N4O11P2 8.8 Negative 445.0530805 cis-4-Hydroxyproline C01015 HMDB60460 C5H9NO3 7.3 Positive 132.0655432 Citicoline C00307 HMDB01413 C14H26N4O11P2 8.5 Positive 489.1146307 Citrate/Isocitrate C00158/C00311 HMDB00094/HMDB00193 C6H8O7 11 Negative 191.0197026 Citrulline C00327 HMDB00904 C6H13N3O3 7.9 Positive 176.1029913 CMP-2-aminoethylphosphonate C05673 HMDB60067 C11H20N4O10P2 8.5 Negative 429.0581659 CoenzymeA C00010 C21H36N7O16P3S 8.92 Positive 768.1125 Cyclic ADP-ribose C13050 C15H21N5O13P2 8.2 Negative 540.0538 Cystathionine C02291 HMDB00099 C7H14N2O4S 8.9 Positive 223.0747276 Cysteate C00506 HMDB02757 C3H7NO5S 8.5 Negative 167.997193 Cystine C01420 HMDB00192 C6H12N2O4S2 8.7 Positive 241.0311483 Cytidine C00475 HMDB00089 C9H13N3O5 5.5 Positive 244.0928205 Cytidine cyclic phosphate C02354 HMDB11691 C9H12N3O7P 7.1 Negative 304.0339863 Cytidine diphosphate C00112 HMDB01546 C9H15N3O11P2 10 Negative 402.0108814 Cytidine monophosphate C00055 HMDB00095 C9H14N3O8P 8.9 Negative 322.044551 Deoxyadenosine triphosphate C00131 HMDB01532 C10H16N5O12P3 9.2 Negative 489.9935305 Deoxycarnitine C01181 HMDB01161 C7H15NO2 6.4 Positive 146.11758 Deoxycholate C04483 HMDB00626 C24H40O4 2.7 Negative 391.2853598 Deoxycytidine diphosphate C00705 HMDB01245 C9H15N3O10P2 9.5 Negative 386.0159667 Deoxycytidine monophosphate C00239 HMDB01202 C9H14N3O7P 8.4 Negative 306.0496363 Deoxyguanosine C00330 HMDB00085 C10H13N5O4 5.2 Negative 266.0894539 Deoxyguanosine diphosphate C00361 HMDB00960 C10H15N5O10P2 9.9 Negative 426.0221147 Deoxyguanosine monophosphate C00362 HMDB01044 C10H14N5O7P 7 Negative 346.0557843 Deoxyinosine C05512 HMDB00071 C10H12N4O4 4.6 Negative 251.0785549 Deoxypentose monophosphates C16637 HMDB59654 C5H11O7P 8 Negative 213.0169392 Deoxyribose C01801 HMDB03224 C5H10O4 5.2 Negative 133.0506088 Deoxyuridine C00526 HMDB00012 C9H12N2O5 3.3 Negative 227.0673215 Dihydroxyacetone phosphate C00111 HMDB01473 C3H7O6P 9 Negative 168.9907245 Diphthamide C02872 HMDB60473 C13H24N5O3 11.3 Positive 298.1879147 Ergothioneine HMDB0003045 C9H15N3O2S 7.40 Positive 230.0971.  Erythrose 4-phosphate C00279 HMDB01321 C4H9O7P 7.8 Negative 199.0012892 FA (18:1) C00712 HMDB00207 C18H34O2 1.3 Negative 281.2486 FA (20:2) C16525 HMDB05060 C20H36O2 1.3 Negative 307.2642304 Fructose C05003 C6H12O6 8.4 Negative 179.056 Fructose 1,6-bisphosphate C00354 HMDB01058 C6H14O12P2 11.2 Negative 338.9887489 Fructose 6-phosphate C00085 HMDB00124 C6H13O9P 9 Negative 259.0224185 Fucose 1-phosphate C02985 HMDB01265 C6H13O8P 8 Negative 243.0275039 Fumarate C00122 HMDB00134 C4H4O4 9.3 Negative 115.0036586 Galactose 1-phosphate C00446 HMDB00645 C6H13O9P 9.1 Negative 259.0224185 Galacturonate C08348 YMDB00674 C6H10O7 9 Negative 193.0353527 Glu-Asp HMDB28815 C9H14N2O7 8.6 Negative 261.0728008 Gluconate C00257 HMDB00625 C6H12O7 7.8 Negative 195.0510027 Glucosamine 6-phosphate C00352 HMDB01254 C6H14NO8P 9.1 Negative 258.0384029 Glucose 1-phosphate C00103 HMDB01586 C6H13O9P 9 Positive 261.0370185 Glucose 6-phosphate C00092 HMDB01401 C6H13O9P 9.4 Negative 259.0224185 Glu-Gln HMDB28817 C10H17N3O6 8.5 Positive 276.1190353 Glu-Glu HMDB28818 C10H16N2O7 9.8 Negative 275.0884509 Glutamate C00025 HMDB00148 C5H9NO4 8 Positive 148.0604578 Glutamylcysteine C00669 HMDB0001049 C8H14N2O5S 7.96 Positive 251.0701 glutamyllysine HMDB0004207 C11H21N3O5 8.70 Positive 176.1554 Glutarate C00489 HMDB00661 C5H8O4 8.6 Negative 131.0349587 Glutathione C00051 HMDB00125 C10H17N3O6S 7.9 Positive 308.091106 Glutathione disulfide C00127 HMDB03337 C20H32N6O12S2 10.2 Positive 613.1593 Glycerate C00258 HMDB00139 C3H6O4 5.8 Negative 105.0193087 Glycerol 3-phosphate C00093 HMDB00126 C3H9O6P 8.5 Negative 171.0063745 Glycerol cyclic phosphate C03947 C3H7O5P 7 Negative 152.9958 Glycerophosphocholine C00670 HMDB00049 C8H21NO6P 7.4 Positive 258.1106 Glycerophosphoethanolamine C01233 HMDB59660 C5H14NO6P 8.2 Negative 214.0486 Glycerophosphoglycerol C03274 C6H15O8P 7.4 Negative 245.0427 Glycerophosphoinositol HMDB11649 C9H19O11P 8.7 Negative 333.059198 Gly-Leu HMDB00759 C8H16N2O3 5.3 Negative 187.1087924 Guanidinosuccinate C03139 HMDB03157 C5H9N3O4 8.4 Positive 176.0666058 Guanine C00242 HMDB00132 C5H5N5O 5.7 Positive 152.0567098 Guanosine C00387 HMDB00133 C10H13N5O5 6 Positive 284.0989206 Guanosine diphosphate C00035 HMDB01201 C10H15N5O11P2 10.4 Negative 442.0170294 Guanosine diphosphate mannose C00096 HMDB01163 C16H25N5O16P2 10.3 Negative 604.0698528 Guanosine monophosphate C00144 HMDB01397 C10H14N5O8P 9.3 Positive 364.065251 Hexarates C00191/C00879 HMDB00127/HMDB00639 C6H10O7 8.8 Negative 193.0353527 Hippurate C01586 HMDB00714 C9H9NO3 3.9 Negative 178.0509432 Homovanillate C05582 HMDB00118 C9H10O4 4.9 Negative 181.0506088 Hydroquinone C00530 HMDB02434 C6H6O2 4.7 Negative 109.0294794 Hydroxyphenyllactate C03672 HMDB00755 C9H10O4 5.2 Negative 181.0506088 Hypotaurine C00519 HMDB00965 C2H7NO2S 7.4 Positive 110.0270492 IMP C00130 C10H13N4O8P 8.7 Negative 349.0543999 Indole C00463 HMDB00738 C8H7N 1.8 Positive 118.0651492 Indole-3-acetate C00954 HMDB00197 C10H9NO2 4.9 Negative 174.0560285 Indole-3-pyruvate C00331 HMDB60484 C11H9NO3 4.3 Negative 202.0509432 Indoleacetaldehyde C00637 HMDB01190 C10H9NO 2.5 Negative 158.0611139 Inosine monophosphate C00130 HMDB00175 C10H13N4O8P 8.7 Negative 347.0397999 Ketoleucine C00233 HMDB00695 C6H10O3 3.7 Negative 129.055695 Lactate C01432 HMDB00190 C3H6O3 5.9 Negative 89.02439406 L-DOPA C00355 HMDB00181 C9H11NO4 7.6 Positive 198.0761078 Leu-Leu HMDB28933 C12H24N2O3 1.9 Positive 245.1859926 Leu-Val HMDB28942 C11H22N2O3 3.3 Negative 229.1557426 Lumichrome C01727 C12H10N4O2 2.4 Negative 241.073076 Lyso-PC (16:0) HMDB10382 C24H50NO7P 2 Positive 496.3397895 Lyso-PC (17:0) HMDB12108 C25H52NO7P 2 Positive 510.3554395 Lyso-PC (18:0) HMDB10384 C26H54NO7P 2 Positive 524.3710896 Lyso-PC (18:1) HMDB02815 C26H52NO7P 2 Positive 522.3554395 Lyso-PC (22:4) HMDB10401 C30H54NO7P 2 Positive 572.3710896 Lyso-PE (18:0) HMDB11130 C23H48NO7P 2 Positive 482.3241394 Malate C00149 HMDB00156 C4H6O5 9.3 Negative 133.0142233 Maleate C01384 HMDB00176 C4H4O4 3.9 Negative 115.0036586 Methyglutarate HMDB00752 C6H10O4 8.2 Negative 145.0506088 Methyl vanillate YMDB01747 C9H10O4 2 Negative 181.0506088 Methylguanine C02242 HMDB00897 C6H7N5O 5.85 Positive 166.0723599 Met-Leu HMDB28977 C11H22N2O3S 3.2 Positive 263.1424133 Mevalonate C00418 HMDB00227 C6H12O4 5.1 Negative 147.06626 Monoethylmalonate HMDB00576 C5H8O4 8.6 Negative 131.0349587 Monomethylglutarate HMDB00858 C6H10O4 8.3 Negative 145.05061 Myoinositol C00137 HMDB00211 C6H12O6 8.4 Negative 179.0560881 N,N,N-Trimethyllysine C03793 HMDB01325 C9H20N2O2 11.3 Positive 189.1597779 N,N-Dimethylarginine C03626 HMDB01539 C8H18N4O2 10.8 Positive 203.150276 N,N-Dimethyllysine HMDB13287 C8H18N2O2 10.7 Positive 175.1441278 N-Acetylalanine HMDB00766 C5H9NO3 5.1 Negative 130.0509432 N-Acetylasparagine HMDB06028 C6H10N2O4 6.7 Negative 173.0567568 N-Acetylcysteine HMDB01890 C5H9NO3S 4.6 Negative 162.0230138 N-Acetylglycine HMDB00532 C4H7NO3 5.7 Negative 116.0352931 N-Acetylhexosamine C00140 HMDB00215 C8H15NO6 5.5 Positive 222.0972372 N-Acetylhexosamine phosphate HMDB02817 C8H16NO9P 8.6 Negative 300.0489676 N-Acetylleucine C02710 HMDB11756 C8H15NO3 3.3 Negative 172.0978934 N-Acetylmethionine C02712 HMDB11745 C7H13NO3S 3.7 Negative 190.054314 N-Acetylornithine C00437 HMDB06489 C7H14N2O3 7.2 Negative 173.0931 NAD+ C00003 HMDB00902 C21H27N7O14P2 7.7 Positive 664.11642 NADH C00004 HMDB01487 C21H29N7O14P2 8.2 Negative 664.1174717 NADP+ C00006 HMDB00217 C21H28N7O17P3 10.1 Positive 744.082752 NADPH C00005 HMDB00221 C21H30N7O17P3 11 Negative 744.0838 N-Formylmethionine C03145 HMDB01015 C6H11NO3S 4.2 Negative 176.0386639 Nicotinamide C00153 HMDB01406 C6H6N2O 2.5 Positive 123.0553128 Nicotinamide hypoxanthine dinucleotide C04423 C21H26N6O15P2 8.3 Negative 663.08584 Nicotinamide mononucleotide C00455 HMDB00229 C11H15N2O8P 8 Positive 335.063902 N-Methylaspartate C12269 HMDB02393 C5H9NO4 7.4 Positive 148.0604578 N-Methylglutamate C01046 HMDB0062660 C6H11NO4 7.2 Positive 162.076109 Norvaline C01799 HMDB13716 C5H11NO2 5.84 Negative 116.0716786 O-Acetylserine C00979 HMDB03011 C5H9NO4 5.9 Positive 148.0604578 Octopamine C04227 HMDB04825 C8H11NO2 9.3 Positive 154.0862786 Octopine C04137 C9H18N4O4 Positive 247.1401 Ophthalmate C21016 HMDB05765 C11H19N3O6 7.4 Negative 288.1200854 Ornithine C00077 HMDB00214 C5H12N2O2 12.1 Positive 133.0971776 Orotidine HMDB0000788 C10H12N2O8 7.2 Negative 287.052 Oxalate C00209 HMDB02329 C2H2O4 11.2 Negative 88.98800855 Oxoadipate C00322 HMDB00225 C6H8O5 8.7 Negative 159.029875 Pantothenate C00864 HMDB00210 C9H17NO5 5.1 Positive 220.1179727 PC (32:0) HMDB00564 C40H80NO8P 1.3 Positive 734.5694551 PC (32:1) HMDB08001 C40H78NO8P 1.3 Positive 732.553805 PC (32:2) HMDB07906 C40H76NO8P 1.3 Positive 730.5381549 PC (34:1) HMDB07971 C42H82NO8P 1.3 Positive 760.5851051 PC (34:2) HMDB08133 C42H80NO8P 1.3 Positive 758.5694551 PC (36:1) HMDB08069 C44H86NO8P 1.3 Positive 788.6164052 PC (36:2) HMDB08103 C44H84NO8P 1.3 Positive 786.6007552 PC (36:4) HMDB08462 C44H80NO8P 1.3 Positive 782.5694551 PC (36:5) HMDB08016 C44H78NO8P 1.3 Positive 780.553805 PC (38:4) HMDB08049 C46H84NO8P 1.3 Positive 810.6007552 PC (38:5) HMDB08115 C46H82NO8P 1.3 Positive 808.5851051 PC (40:4) HMDB08280 C48H88NO8P 1.3 Positive 838.6320553 PC (40:5) HMDB08599 C48H86NO8P 1.3 Positive 836.6164052 PC (40:6) HMDB08376 C48H84NO8P 1.3 Positive 834.6007552 PC (40:8) HMDB08252 C48H80NO8P 1.3 Positive 830.5694551 PC (44:8) HMDB08616 C52H88NO8P 1.3 Positive 886.6320553 P-DMEA C13482 HMDB60244 C4H12NO4P 8 Negative 168.0430944 PE (34:1) HMDB08990 C39H76NO8P 1.3 Positive 718.5381554 PE (36:1) HMDB09057 C41H80NO8P 1.3 Positive 746.5694555 PE (36:2) HMDB09058 C41H78NO8P 1.3 Positive 744.553805 PE (36:3) HMDB09092 C41H76NO8P 1.3 Positive 742.5381549 PE (38:1) HMDB05346 C43H84NO8P 1.3 Positive 774.6007552 PE (38:3) HMDB09098 C43H80NO8P 1.3 Positive 770.5694551 PE (38:4) HMDB09420 C43H78NO8P 1.3 Positive 768.553805 PE (38:5) HMDB09070 C43H76NO8P 1.3 Positive 766.5381549 PE (38:6) HMDB09103 C43H74NO8P 1.3 Positive 764.5225049 PE (40:5) HMDB09268 C45H80NO8P 1.3 Positive 794.5694551 PE (40:7) HMDB09333 C45H76NO8P 1.3 Positive 790.5381549 Pentoses C00121 HMDB00283 C5H10O5 6.3 Negative 149.0455234 Phosphocreatine C02305 HMDB0001511 C4H10N3O5P 8.94 Negative 210.0285 Phosphoenolpyruvate C00074 HMDB00263 C3H5O6P 10.7 Negative 166.9750744 Phosphoethanolamine C00346 HMDB00224 C2H8NO4P 8.4 Positive 142.0263943 Phosphorylcholine C00588 HMDB01565 C5H14NO4P 8.2 Positive 184.07334 Pipecolate C00408 HMDB00070 C6H11NO2 5.9 Positive 130.0862786 Proline C16435 HMDB00162 C5H9NO2 6 Positive 116.0706285 propionylcholine HMDB0013305 C8H18NO2+ 6.4 Positive 93.0102 PS (36:4) HMDB12402 C42H74NO10P 1.3 Negative 782.4977341 PS (38:3) HMDB0112430 C44H80NO10P 1.3 Negative 812.5446848 PS (38:5) HMDB0112415 C44H76NO10P 1.3 Negative 808.5133846 PS (38:6) HMDB0112433 C44H74NO10P 1.3 Negative 806.4977346 PS (40:5) HMDB0112770 C46H80NO10P 1.3 Negative 836.5446848 PS (40:6) HMDB0112608 C46H78NO10P 1.3 Negative 834.5290347 Psicose C06468 C6H12O6 5.5 Negative 179.05609 Pyridoxal C00250 HMDB01545 C8H9NO3 2.8 Positive 168.0655432 Pyrrole 2-carboxylate C05942 HMDB04230 C5H5NO2 5.3 Negative 110.0247284 Pyrroline-5-carboxylate C04322 C5H7NO2 8.75 Negative 112.0404 Pyruvate C00022 HMDB00243 C3H4O3 5 Negative 87.0087 Quinate C06746 HMDB03072 C7H12O6 7.2 Negative 191.0560881 Raffinose C00492 HMDB03213 C18H32O16 8.4 Negative 503.161735 Riboflavin C00255 HMDB00244 C17H20N4O6 3.9 Negative 375.1309844 Ribulose/Ribose/Xylulose 5-phosphate C00199/C00117/C00231 HMDB00618/HMDB01548/HMDB06212 C5H11O8P 8.9 Negative 229.0118538 Saccharate C00818 HMDB0000663 C6H10O8 9.95 Negative 319.0195 S-Adenosylhomocysteine C00021 HMDB00939 C14H20N6O5S 7 Positive 385.1288885 S-Adenosylmethionine C00019 HMDB01185 C15H22N6O5S 8.8 Positive 399.14454 Sedoheptulose 7-phosphate C05382 HMDB01068 C7H15O10P 9.4 Negative 289.033 Ser-Arg HMDB29033 C9H19N5O4 8.5 Positive 262.1510041 Serine C00065 HMDB00187 C3H7NO3 7.9 Positive 106.0498931 Serotonin C00780 HMDB00259 C10H12N2O 12.4 Positive 177.10226 SM (d18:1/14:0) HMDB12097 C37H75N2O6P 1.5 Positive 675.5435747 SM (d18:1/18:1) HMDB12101 C41H81N2O6P 1.5 Positive 729.5905248 S-Methylthioadenosine C00170 HMDB01173 C11H15N5O3S 2.8 Positive 298.0968601 Sphinganine C00836 HMDB00269 C18H39NO2 2.8 Positive 302.3053795 Sphingosine C00319 HMDB00252 C18H37NO2 2.5 Positive 300.2897 Stachyose C01613 HMDB03553 C24H42O21 9.1 Negative 665.2145584 Suberate C08278 HMDB00893 C8H14O4 7.5 Negative 173.0819089 Taurine C00245 HMDB00251 C2H7NO3S 7.5 Positive 126.0219638 Taurocyamine C01959 HMDB03584 C3H9N3O3S 7.6 Positive 168.0438 Thiamine C00378 HMDB00235 C12H17N4OS 8.1 Positive 265.1118 Thiamine monophosphate C01081 HMDB02666 C12H17N4O4PS 7.4 Positive 345.0781123 Thioproline HMDB62164 C4H7NO2S 5 Negative 132.0124492 Thr-Arg HMDB29055 C10H21N5O4 8 Positive 276.1666542 Threonate HMDB00943 C4H8O5 7.4 Negative 135.0298734 Threonine C00188 HMDB00167 C4H9NO3 7.3 Positive 120.0655432 Thymidine monophosphate C00364 HMDB01227 C10H15N2O8P 7.4 Negative 321.049302 trans-4-Hydroxyproline C01157 HMDB00725 C5H9NO3 7 Positive 132.0655432 trans-Aconitate C02341 HMDB00958 C6H6O6 11.1 Negative 173.0091379 Trigonelline C01004 HMDB00875 C7H7NO2 9 Positive 138.0549785 Tyr-Arg HMDB29099 C15H23N5O4 7.1 Positive 338.1823042 Tyrosine C01536 HMDB00158 C9H11NO3 6.5 Positive 182.0811932 UDP-D-galacturonate C00617 HMDB0012302 C15H22N2O18P2 11.58 Negative 579.027 UDP-glucose C00029 HMDB00286 C15H24N2O17P2 9.4 Negative 565.0477204 UDP-N-acetylglucosamine C00043 HMDB00290 C17H27N3O17P2 8.8 Negative 606.0742695 Uracil C00106 HMDB00300 C4H4N2O2 3.2 Negative 111.0199774 Ureidosuccinate HMDB00828 C5H8N2O5 10 Negative 175.0360214 Uridine C00299 HMDB00296 C9H12N2O6 4.3 Negative 243.0622361 Uridine diphosphate C00015 HMDB00295 C9H14N2O12P2 9.7 Negative 402.9948969 Uridine monophosphate C00105 HMDB00288 C9H13N2O9P 8.6 Negative 323.0285665 Uridine triphosphate C00075 HMDB00285 C9H15N2O15P3 10.5 Negative 482.9612274 Urocanate C00785 HMDB00301 C6H6N2O2 6.4 Positive 139.0502274 Ursodeoxycholate C07880 HMDB00946 C24H40O4 2.7 Negative 391.28536 Valine C16436 HMDB00883 C5H11NO2 6.1 Negative 116.0716786 Xanthosine C01762 HMDB00299 C10H12N4O6 7 Negative 283.0683841 METABOLITES_END #END