#METABOLOMICS WORKBENCH agoldman_20220711_074215 DATATRACK_ID:3336 STUDY_ID:ST002216 ANALYSIS_ID:AN003625 PROJECT_ID:PR001416 VERSION 1 CREATED_ON July 13, 2022, 5:23 pm #PROJECT PR:PROJECT_TITLE The microbiome-derived metabolite TMAO drives immune activation and boosts PR:PROJECT_TITLE response to immune checkpoint blockade in pancreatic cancer PR:PROJECT_SUMMARY The composition of the gut microbiome controls innate and adaptive immunity and PR:PROJECT_SUMMARY has emerged as a key regulator of tumor growth and the success of immune PR:PROJECT_SUMMARY checkpoint blockade (ICB) therapy. However, the underlying mechanisms remain PR:PROJECT_SUMMARY unclear. Pancreatic ductal adenocarcinoma (PDAC) tends to be refractory to PR:PROJECT_SUMMARY therapy, including ICB. We found that the gut microbe-derived metabolite PR:PROJECT_SUMMARY trimethylamine N-oxide (TMAO) enhances anti-tumor immunity to PDAC. Delivery of PR:PROJECT_SUMMARY TMAO given intraperitoneally or via dietary choline supplement to PDAC-bearing PR:PROJECT_SUMMARY mice reduces tumor growth and is associated with an immunostimulatory PR:PROJECT_SUMMARY tumor-associated macrophage (TAM) phenotype and activated effector T cell PR:PROJECT_SUMMARY response in the tumor microenvironment. Mechanistically, TMAO signals through PR:PROJECT_SUMMARY potentiating type-I interferon (IFN) pathway and confers anti-tumor effects in a PR:PROJECT_SUMMARY type-I IFN dependent manner. Notably, delivering TMAOprimed macrophages alone PR:PROJECT_SUMMARY produced similar anti-tumor effects. Combining TMAO with ICB (anti-PD1 and/or PR:PROJECT_SUMMARY anti-Tim3) significantly reduced tumor burden and improved survival beyond TMAO PR:PROJECT_SUMMARY or ICB alone. Finally, the levels of trimethylamine (TMA)- producing bacteria PR:PROJECT_SUMMARY and of CutC gene expression correlate with improved survivorship and response to PR:PROJECT_SUMMARY anti-PD1 in cancer patients. Together, our study identifies the gut microbial PR:PROJECT_SUMMARY metabolite TMAO as an important driver of anti-tumor immunity and lays the PR:PROJECT_SUMMARY groundwork for new therapeutic strategies. PR:INSTITUTE The Wistar Institute PR:LAST_NAME Shinde PR:FIRST_NAME Rahul PR:ADDRESS 3601 Spruce St, Philadelphia, PA 19104 PR:EMAIL rshinde@wistar.org PR:PHONE 215-898-3717 #STUDY ST:STUDY_TITLE Non-targeted metabolomics screen comparing metabolite profiles of serum from ST:STUDY_TITLE PDAC-bearing mice that received metronidazole using high-resolution, ST:STUDY_TITLE high-performance LC-MS/MS analysis. ST:STUDY_SUMMARY The composition of the gut microbiome controls innate and adaptive immunity and ST:STUDY_SUMMARY has emerged as a key regulator of tumor growth and the success of immune ST:STUDY_SUMMARY checkpoint blockade (ICB) therapy. However, the underlying mechanisms remain ST:STUDY_SUMMARY unclear. Pancreatic ductal adenocarcinoma (PDAC) tends to be refractory to ST:STUDY_SUMMARY therapy, including ICB. We found that the gut microbe-derived metabolite ST:STUDY_SUMMARY trimethylamine N-oxide (TMAO) enhances anti-tumor immunity to PDAC. Delivery of ST:STUDY_SUMMARY TMAO given intraperitoneally or via dietary choline supplement to PDAC-bearing ST:STUDY_SUMMARY mice reduces tumor growth and is associated with an immunostimulatory ST:STUDY_SUMMARY tumor-associated macrophage (TAM) phenotype and activated effector T cell ST:STUDY_SUMMARY response in the tumor microenvironment. Mechanistically, TMAO signals through ST:STUDY_SUMMARY potentiating type-I interferon (IFN) pathway and confers anti-tumor effects in a ST:STUDY_SUMMARY type-I IFN dependent manner. Notably, delivering TMAOprimed macrophages alone ST:STUDY_SUMMARY produced similar anti-tumor effects. Combining TMAO with ICB (anti-PD1 and/or ST:STUDY_SUMMARY anti-Tim3) significantly reduced tumor burden and improved survival beyond TMAO ST:STUDY_SUMMARY or ICB alone. Finally, the levels of trimethylamine (TMA)- producing bacteria ST:STUDY_SUMMARY and of CutC gene expression correlate with improved survivorship and response to ST:STUDY_SUMMARY anti-PD1 in cancer patients. Together, our study identifies the gut microbial ST:STUDY_SUMMARY metabolite TMAO as an important driver of anti-tumor immunity and lays the ST:STUDY_SUMMARY groundwork for new therapeutic strategies. ST:INSTITUTE The Wistar Institute ST:LAST_NAME Shinde ST:FIRST_NAME Rahul ST:ADDRESS 3601 Spruce St, Philadelphia, PA 19104 ST:EMAIL rshinde@wistar.org ST:PHONE 215-898-3717 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - QC-2 Treatment:n/a RAW_FILE_NAME=QC-2.raw SUBJECT_SAMPLE_FACTORS - QC-3 Treatment:n/a RAW_FILE_NAME=QC-3.raw SUBJECT_SAMPLE_FACTORS - QC-4 Treatment:n/a RAW_FILE_NAME=QC-4.raw SUBJECT_SAMPLE_FACTORS - QC-5 Treatment:n/a RAW_FILE_NAME=QC-5.raw SUBJECT_SAMPLE_FACTORS - QC-6 Treatment:n/a RAW_FILE_NAME=QC-6.raw SUBJECT_SAMPLE_FACTORS - Control PDAC 1 Treatment:Control RAW_FILE_NAME=PDAC_Ctrl_1.raw SUBJECT_SAMPLE_FACTORS - Control PDAC 2 Treatment:Control RAW_FILE_NAME=PDAC_Ctrl_2.raw SUBJECT_SAMPLE_FACTORS - Control PDAC 3 Treatment:Control RAW_FILE_NAME=PDAC_Ctrl_3.raw SUBJECT_SAMPLE_FACTORS - Control PDAC 4 Treatment:Control RAW_FILE_NAME=PDAC_Ctrl_4.raw SUBJECT_SAMPLE_FACTORS - Control PDAC 5 Treatment:Control RAW_FILE_NAME=PDAC_Ctrl_5.raw SUBJECT_SAMPLE_FACTORS - Control PDAC 6 Treatment:Control RAW_FILE_NAME=PDAC_Ctrl_6.raw SUBJECT_SAMPLE_FACTORS - Control PDAC 7 Treatment:Control RAW_FILE_NAME=PDAC_Ctrl_7.raw SUBJECT_SAMPLE_FACTORS - Control PDAC 8 Treatment:Control RAW_FILE_NAME=PDAC_Ctrl_8.raw SUBJECT_SAMPLE_FACTORS - Metronidazole PDAC 1 Treatment:Metronidazole RAW_FILE_NAME=PDAC_Metro_1.raw SUBJECT_SAMPLE_FACTORS - Metronidazole PDAC 2 Treatment:Metronidazole RAW_FILE_NAME=PDAC_Metro_2.raw SUBJECT_SAMPLE_FACTORS - Metronidazole PDAC 3 Treatment:Metronidazole RAW_FILE_NAME=PDAC_Metro_3.raw SUBJECT_SAMPLE_FACTORS - Metronidazole PDAC 4 Treatment:Metronidazole RAW_FILE_NAME=PDAC_Metro_4.raw SUBJECT_SAMPLE_FACTORS - Metronidazole PDAC 5 Treatment:Metronidazole RAW_FILE_NAME=PDAC_Metro_5.raw #COLLECTION CO:COLLECTION_SUMMARY Three weeks after treatment, mice were euthanized for the assessment of serum CO:COLLECTION_SUMMARY for non-targeted metabolomics screen by LC-MS/MS analysis. CO:SAMPLE_TYPE Blood (serum) #TREATMENT TR:TREATMENT_SUMMARY C57BL6/J (B6) mice received orthotopic tumor implant of 1.5 X 10^5 PDAC cells TR:TREATMENT_SUMMARY into the pancreas and metronidazole antibiotic (Cayman Chemical Company, 900249) TR:TREATMENT_SUMMARY treatment in drinking water at 1mg/ml. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Briefly, polar metabolites were extracted from serum samples with 10 times SP:SAMPLEPREP_SUMMARY volume of ice-cold 80% methanol. Deproteinated supernatants were stored at -80 SP:SAMPLEPREP_SUMMARY °C prior to analysis. A quality control (QC) sample was generated by pooling SP:SAMPLEPREP_SUMMARY equal volumes of all samples immediately before LC-MS analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Hydrophilic interaction liquid chromatography (HILIC) was performed at 0.2 CH:CHROMATOGRAPHY_SUMMARY ml/min on a ZIC-pHILIC column (2.1 mm × 150 mm, EMD Millipore) at 45 °C. CH:CHROMATOGRAPHY_SUMMARY Solvent A was 20 mM ammonium carbonate, 0.1% ammonium hydroxide, pH 9.2, and CH:CHROMATOGRAPHY_SUMMARY solvent B was acetonitrile. The gradient was 85% B for 2 min, 85% B to 20% B CH:CHROMATOGRAPHY_SUMMARY over 15 min, 20% B to 85% B over 0.1 min, and 85% B for 8.9 min. The autosampler CH:CHROMATOGRAPHY_SUMMARY was held at 4 °C. For each analysis, 4 µl of sample was injected. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME SeQuant ZIC-HILIC (150 x 2.1mm, 5um) #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 The following parameters were used for the MS analysis: sheath gas flow rate, MS:MS_COMMENTS 40; auxiliary gas flow rate, 10; sweep gas flow rate, 2; auxiliary gas heater MS:MS_COMMENTS temperature, 350 °C; spray voltage, 3.5 kV for positive mode and 3.2 kV for MS:MS_COMMENTS negative mode; capillary temperature, 325 °C; and funnel RF level, 40. All MS:MS_COMMENTS samples were analyzed by full MS with polarity switching. The QC sample was MS:MS_COMMENTS analyzed at the start of the sample sequence and after every 3-4 samples. The QC MS:MS_COMMENTS sample was also analyzed by data-dependent MS/MS with separate runs for positive MS:MS_COMMENTS and negative ion modes. Full MS scans were acquired at 120,000 resolution with a MS:MS_COMMENTS scan range of 65-975 m/z. Data-dependent MS/MS scans were acquired for the top MS:MS_COMMENTS 10 highest intensity ions at 15,000 resolution with an isolation width of 1.0 MS:MS_COMMENTS m/z and stepped normalized collision energy of 20-40-60. Data analysis was MS:MS_COMMENTS performed using Compound Discoverer 3.1 (ThermoFisher Scientific) with separate MS:MS_COMMENTS analyses for positive and negative polarities. Retention time alignment used the MS:MS_COMMENTS adaptative curve model with 0.3 min maximum shift, 5 ppm mass tolerance, and 3 MS:MS_COMMENTS S/N threshold. Peak detection required less than 5 ppm mass error for extracted MS:MS_COMMENTS ion chromatograms with a 100,000 minimum peak intensity. [M+H]+1 and [M-H]-1 MS:MS_COMMENTS adducts were considered. Peaks were required to have a width at half height less MS:MS_COMMENTS than 1.0 min and a minimum of 5 scans. Components that had only a monoisotopic MS:MS_COMMENTS peak and no further isotopes were discarded. The maximum element count for MS:MS_COMMENTS isotope pattern modeling was C90H190N10O20P3S5. Compounds were grouped across MS:MS_COMMENTS samples with 5 ppm mass error and 0.2 min retention time shift. Peaks not MS:MS_COMMENTS detected initially in a given sample were determined using the fill gaps MS:MS_COMMENTS algorithm with 5 ppm mass error and 1.5 S/N threshold with real peak detection. MS:MS_COMMENTS The gap function uses a priority system to determine missing values: 1) matching MS:MS_COMMENTS detected ions based on expected m/z and retention time regardless of adduct MS:MS_COMMENTS assignment, 2) re-detecting peaks at lower thresholds, 3) simulating peaks based MS:MS_COMMENTS on expected m/z, and 4) imputing spectrum noise based on detection limit values. MS:MS_COMMENTS Compound quantifications were corrected for instrument drift by QC areas using MS:MS_COMMENTS the cubic spline regression model. Each compound was required to be detected in MS:MS_COMMENTS all QC runs with an RSD less than 40%. Metabolites were identified by accurate MS:MS_COMMENTS mass (5 ppm mass error) and retention time (0.3 min shift) using a database MS:MS_COMMENTS generated from pure standards or by accurate mass and MS2 spectra using the MS:MS_COMMENTS mzCloud spectral database (mzCloud.org), specifically the ‘Endogenous MS:MS_COMMENTS Metabolites’ and ‘Steroids/Vitamins/Hormones’ compound classes, and MS:MS_COMMENTS selecting the best matches with HighChem HighRes identity search match factors MS:MS_COMMENTS of 50 or greater. Results were manually processed to remove entries with MS:MS_COMMENTS apparent peak mis-integrations and correct commonly misannotated metabolites. MS:MS_COMMENTS Positive and negative data sets of identified compounds were merged, and the MS:MS_COMMENTS preferred polarity was selected for compounds identified in both polarities. For MS:MS_COMMENTS compounds identified multiple times at different retention times, a single entry MS:MS_COMMENTS was selected with priority given to standards database matches followed by MS:MS_COMMENTS greater mzCloud match factors and peak areas. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Normalized Peak Area MS_METABOLITE_DATA_START Samples QC-2 QC-3 QC-4 QC-5 QC-6 Control PDAC 1 Control PDAC 2 Control PDAC 3 Control PDAC 4 Control PDAC 5 Control PDAC 6 Control PDAC 7 Control PDAC 8 Metronidazole PDAC 1 Metronidazole PDAC 2 Metronidazole PDAC 3 Metronidazole PDAC 4 Metronidazole PDAC 5 Factors Treatment:n/a Treatment:n/a Treatment:n/a Treatment:n/a Treatment:n/a Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Metronidazole Treatment:Metronidazole Treatment:Metronidazole Treatment:Metronidazole Treatment:Metronidazole (1'S,2'S)-3',11'-dihydroxy-1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0Â?,â·]dodecan]-5'-en-4'-one 4.45E+07 4.54E+07 4.61E+07 4.48E+07 4.49E+07 4.50E+07 4.59E+07 5.33E+07 4.35E+07 2.84E+07 2.77E+07 9.22E+07 5.78E+07 3.88E+07 4.39E+07 4.41E+07 5.06E+07 3.00E+07 1,5-Anhydro-D-glucitol 3.10E+08 3.17E+08 3.26E+08 3.11E+08 3.14E+08 2.29E+08 2.07E+08 2.83E+08 2.62E+08 1.98E+08 2.72E+08 1.90E+08 1.79E+08 3.08E+08 2.57E+08 2.77E+08 3.14E+08 2.31E+08 11,12-Epoxy-(5Z,8Z,11Z)-icosatrienoic acid 1.49E+08 1.64E+08 1.63E+08 1.77E+08 1.42E+08 5.05E+07 9.42E+07 1.69E+08 1.19E+08 1.06E+08 9.04E+07 4.06E+07 5.23E+07 1.72E+08 8.58E+07 1.12E+08 7.82E+07 1.28E+08 16(R)-HETE 2.69E+07 2.92E+07 2.56E+07 2.64E+07 2.83E+07 3.43E+06 2.94E+07 5.77E+07 1.66E+07 1.10E+07 8.12E+06 3.14E+06 3.65E+06 2.84E+07 9.46E+06 1.16E+07 5.68E+06 2.82E+07 16-Hydroxyhexadecanoic acid 8.02E+08 8.20E+08 8.24E+08 8.19E+08 8.03E+08 5.81E+08 7.67E+08 1.36E+09 7.33E+08 9.04E+08 4.91E+08 5.62E+08 3.31E+08 1.39E+09 5.20E+08 8.71E+08 5.61E+08 7.19E+08 1-Methylhistamine 2.05E+07 1.89E+07 2.04E+07 1.85E+07 2.07E+07 4.75E+06 2.69E+07 4.07E+07 5.22E+07 3.24E+07 6.13E+07 6.66E+06 6.11E+06 4.97E+07 4.09E+07 5.24E+07 3.49E+07 5.22E+07 1-Methylhistidine 7.91E+08 7.82E+08 7.30E+08 8.43E+08 7.61E+08 4.37E+08 7.80E+08 6.51E+08 5.16E+08 8.64E+08 6.07E+08 5.41E+08 7.19E+08 3.78E+08 6.55E+08 8.57E+08 6.19E+08 6.89E+08 1-Methylnicotinamide 1.32E+07 1.37E+07 1.23E+07 1.34E+07 1.33E+07 1.32E+07 1.44E+07 1.17E+07 1.04E+07 1.13E+07 1.01E+07 1.46E+07 1.91E+07 1.23E+07 1.19E+07 7.84E+06 5.28E+06 7.42E+06 1-Nitrosopiperidine (NPIP) 4.88E+07 4.92E+07 4.07E+07 4.11E+07 5.14E+07 3.89E+07 4.50E+07 2.66E+07 3.24E+07 2.77E+07 3.89E+07 3.60E+07 3.04E+07 3.54E+07 4.28E+07 3.80E+07 3.86E+07 2.74E+07 2,4-Dihydroxybenzoic acid 1.21E+07 1.81E+07 1.73E+07 1.39E+07 1.46E+07 6.40E+06 5.77E+06 4.54E+06 1.20E+07 1.07E+07 1.28E+07 3.98E+06 6.16E+05 4.04E+06 1.40E+06 3.99E+06 1.67E+06 3.45E+06 2'-Deoxycytidine 5.42E+06 5.89E+06 3.73E+06 5.35E+06 5.64E+06 3.28E+06 4.05E+06 3.51E+06 4.61E+06 3.25E+06 5.04E+06 4.38E+06 8.26E+06 5.65E+06 4.95E+06 4.82E+06 4.23E+06 3.90E+06 2-Hydroxy-3-methylbutyric acid 1.18E+07 1.03E+07 1.29E+07 1.18E+07 1.11E+07 8.37E+06 7.62E+06 9.24E+06 5.73E+06 1.02E+07 8.89E+06 9.49E+06 2.25E+07 1.35E+07 1.01E+07 1.36E+07 1.33E+07 1.00E+07 2-Hydroxycinnamic acid 1.70E+09 1.54E+09 1.70E+09 1.70E+09 1.62E+09 9.78E+08 1.17E+09 8.82E+08 1.25E+09 1.83E+09 1.97E+09 1.29E+09 9.49E+08 2.22E+09 1.87E+09 2.16E+09 2.10E+09 2.10E+09 2-Oxindole 1.50E+08 1.51E+08 1.47E+08 1.51E+08 1.49E+08 7.51E+07 2.69E+07 9.89E+07 5.41E+07 9.65E+07 1.11E+08 5.38E+07 5.02E+07 1.65E+06 1.38E+06 1.60E+06 5.95E+06 1.65E+06 2-Phenylglycine 5.12E+06 5.16E+06 4.37E+06 4.73E+06 5.23E+06 9.15E+06 8.82E+06 2.59E+06 3.05E+06 6.25E+06 9.55E+06 6.55E+06 4.33E+06 1.11E+07 1.05E+07 1.17E+07 6.93E+06 1.03E+07 3,3-Dimethylglutaric acid 4.00E+07 4.37E+07 3.74E+07 4.03E+07 4.14E+07 3.23E+07 5.85E+07 2.28E+07 5.36E+07 3.30E+07 4.16E+07 5.12E+07 4.97E+07 5.36E+07 5.88E+07 4.01E+07 4.66E+07 4.21E+07 3-Coumaric acid 8.25E+06 8.69E+06 6.23E+06 8.79E+06 8.21E+06 9.01E+05 1.08E+06 9.37E+05 2.97E+06 1.37E+06 5.51E+06 1.32E+06 1.25E+06 7.54E+06 5.69E+06 6.82E+06 3.98E+06 9.93E+06 3-Furoic acid 9.06E+07 7.95E+07 7.11E+07 8.01E+07 8.94E+07 6.50E+07 6.19E+07 7.30E+07 7.31E+07 9.09E+07 6.48E+07 6.58E+07 4.12E+07 1.14E+08 9.39E+07 8.25E+07 5.87E+07 1.09E+08 3-Hydroxyanthranilic acid 1.41E+07 1.15E+07 1.33E+07 1.36E+07 1.31E+07 7.24E+06 9.44E+06 8.31E+06 5.44E+06 2.33E+07 3.19E+07 2.01E+07 1.47E+07 6.05E+06 1.49E+07 4.17E+06 2.93E+06 5.17E+06 3-Hydroxybutyric acid 1.28E+09 1.24E+09 1.20E+09 1.33E+09 1.23E+09 1.39E+09 3.16E+09 8.57E+08 1.62E+09 1.17E+09 1.30E+09 2.24E+09 2.11E+09 8.03E+08 1.37E+09 5.28E+08 8.27E+08 1.68E+09 3-Indoxyl sulphate 1.02E+09 9.60E+08 9.86E+08 1.03E+09 9.81E+08 5.33E+08 2.42E+08 6.84E+08 4.74E+08 7.90E+08 8.36E+08 4.19E+08 4.65E+08 5.63E+06 3.58E+06 6.24E+06 4.90E+07 4.40E+06 3-methylphenylacetic acid 1.87E+07 2.25E+07 1.84E+07 2.02E+07 1.98E+07 1.20E+07 6.14E+06 8.26E+06 1.50E+07 1.17E+07 1.23E+07 1.70E+07 1.70E+06 1.54E+06 1.09E+06 1.11E+06 1.33E+06 1.01E+06 3-Phosphoglyceric acid 2.12E+06 1.73E+06 1.68E+06 1.68E+06 2.17E+06 5.44E+05 6.28E+06 1.16E+07 4.64E+06 1.74E+06 8.52E+05 4.21E+05 4.04E+05 3.21E+06 2.53E+06 7.43E+05 1.25E+06 3.34E+06 3-Ureidopropionic acid 3.19E+08 3.43E+08 3.38E+08 3.29E+08 3.26E+08 4.23E+08 5.79E+08 4.01E+08 2.30E+08 5.34E+08 5.42E+08 1.23E+09 2.35E+08 1.72E+08 4.42E+08 3.38E+08 4.94E+08 2.83E+08 4-Hydroxybenzaldehyde 1.05E+08 1.07E+08 1.07E+08 1.01E+08 1.08E+08 5.23E+07 6.72E+07 4.76E+07 7.12E+07 1.01E+08 1.22E+08 7.52E+07 5.21E+07 1.20E+08 1.13E+08 1.21E+08 1.18E+08 1.19E+08 4-Hydroxybutyric acid (GHB) 2.77E+08 2.96E+08 2.88E+08 2.11E+08 3.18E+08 2.02E+08 4.17E+08 2.20E+08 2.20E+08 2.87E+08 2.65E+08 4.60E+08 7.50E+08 2.77E+08 3.89E+08 3.33E+08 4.95E+08 3.41E+08 4-Hydroxyproline 4.46E+08 4.16E+08 5.09E+08 4.19E+08 4.47E+08 6.45E+08 4.16E+08 3.53E+08 4.90E+08 5.79E+08 5.06E+08 6.49E+08 3.14E+08 3.72E+08 7.01E+08 7.63E+08 3.43E+08 5.33E+08 4-Methylphenol 7.14E+06 7.59E+06 6.91E+06 6.64E+06 7.59E+06 4.43E+06 4.14E+06 2.52E+06 3.19E+06 4.84E+06 9.49E+06 5.33E+06 2.77E+06 5.72E+06 7.36E+06 1.09E+07 1.01E+07 8.81E+06 5,5-Dimethylhydantoin 8.00E+07 7.49E+07 7.95E+07 7.43E+07 8.01E+07 8.98E+07 9.28E+07 7.25E+07 8.48E+07 7.02E+07 8.54E+07 8.94E+07 9.79E+07 5.85E+07 6.46E+07 7.16E+07 7.07E+07 5.13E+07 5-Hydroxyindole-3-acetic acid 1.08E+08 1.15E+08 1.17E+08 1.09E+08 1.11E+08 2.01E+08 2.24E+08 1.03E+08 1.06E+08 2.82E+08 2.25E+08 1.53E+08 9.38E+07 1.37E+08 1.61E+08 1.53E+08 2.05E+08 2.74E+08 6-Methylquinoline 9.28E+07 1.07E+08 1.09E+08 9.68E+07 9.85E+07 8.94E+07 9.96E+07 8.19E+07 1.10E+08 6.21E+07 1.06E+08 8.80E+07 5.36E+07 1.30E+08 1.38E+08 1.36E+08 1.06E+08 1.29E+08 7-Methylguanine 2.40E+07 2.36E+07 2.28E+07 2.33E+07 2.41E+07 2.08E+07 2.39E+07 2.04E+07 2.04E+07 3.33E+07 2.98E+07 2.60E+07 2.94E+07 1.93E+07 2.51E+07 2.16E+07 2.58E+07 2.34E+07 8,11,14-Eicosatrienoic acid 1.46E+08 1.47E+08 1.64E+08 1.55E+08 1.43E+08 4.67E+07 5.01E+07 6.56E+07 5.85E+07 6.94E+07 5.22E+07 4.83E+07 3.97E+07 9.82E+07 5.14E+07 5.87E+07 4.93E+07 5.39E+07 8-Hydroxyquinoline 1.96E+08 2.01E+08 2.04E+08 1.88E+08 2.02E+08 1.48E+08 1.74E+08 1.54E+08 2.22E+08 1.37E+08 2.11E+08 1.49E+08 1.09E+08 2.38E+08 2.51E+08 2.76E+08 2.03E+08 2.83E+08 Acrylic acid 2.55E+08 1.58E+08 2.43E+08 1.94E+08 2.36E+08 2.08E+08 2.49E+08 1.41E+08 2.24E+08 2.21E+08 3.03E+08 2.05E+08 1.98E+08 1.97E+08 3.09E+08 2.45E+08 3.75E+08 7.23E+07 Adenine 3.41E+08 3.47E+08 3.38E+08 3.19E+08 3.55E+08 2.47E+07 6.10E+08 2.75E+08 6.40E+08 2.93E+08 1.12E+09 6.92E+06 3.85E+07 6.88E+08 2.58E+08 8.18E+08 4.68E+08 9.14E+08 Adenosine 1.71E+09 1.84E+09 1.73E+09 1.70E+09 1.77E+09 1.49E+08 2.98E+09 1.26E+09 3.19E+09 1.45E+09 5.35E+09 1.81E+07 1.90E+08 3.22E+09 1.30E+09 4.15E+09 2.15E+09 4.54E+09 Adenosine monophosphate 1.05E+07 1.03E+07 9.26E+06 9.27E+06 1.09E+07 4.03E+05 3.79E+07 3.80E+06 5.99E+07 5.14E+05 6.00E+07 4.56E+05 4.46E+05 1.27E+06 1.59E+06 1.19E+07 3.95E+06 1.15E+08 Adrenic acid 4.55E+07 2.97E+07 2.95E+07 2.71E+07 4.56E+07 1.46E+07 1.70E+07 2.53E+07 1.49E+07 3.19E+07 2.06E+07 1.95E+07 2.69E+07 3.32E+07 1.59E+07 1.39E+07 1.92E+07 2.38E+07 Allantoin 1.71E+08 1.68E+08 1.67E+08 1.70E+08 1.70E+08 1.41E+08 1.46E+08 1.13E+08 1.32E+08 1.92E+08 2.91E+08 1.56E+08 2.16E+08 1.15E+08 1.96E+08 2.01E+08 1.43E+08 1.49E+08 Aminoadipic acid 7.18E+07 7.65E+07 6.76E+07 6.72E+07 7.65E+07 6.95E+07 9.58E+07 9.11E+07 8.07E+07 7.24E+07 9.18E+07 1.12E+08 5.06E+07 1.04E+08 9.14E+07 1.20E+08 8.70E+07 1.34E+08 Arachidonic acid 1.16E+09 1.20E+09 1.11E+09 1.24E+09 1.14E+09 2.17E+08 3.05E+08 3.15E+08 3.24E+08 3.36E+08 2.56E+08 2.54E+08 2.26E+08 4.61E+08 2.83E+08 2.92E+08 2.53E+08 3.53E+08 Argininosuccinic acid 1.15E+07 1.14E+07 8.85E+06 1.00E+07 1.18E+07 8.15E+06 1.50E+07 9.41E+06 7.90E+06 1.34E+07 1.51E+07 9.45E+06 4.82E+06 1.64E+07 1.50E+07 1.11E+07 9.40E+06 1.50E+07 Ascorbic acid 9.78E+08 9.71E+08 8.98E+08 9.73E+08 9.79E+08 1.60E+09 1.58E+09 4.32E+05 4.51E+05 9.79E+08 1.42E+09 1.90E+09 1.85E+09 1.32E+09 1.01E+09 1.68E+09 1.62E+09 9.46E+08 Betaine 1.44E+10 1.48E+10 1.42E+10 1.45E+10 1.46E+10 8.22E+09 6.80E+09 6.58E+09 9.87E+09 8.81E+09 9.40E+09 9.73E+09 1.25E+10 1.63E+10 1.72E+10 1.45E+10 1.19E+10 9.80E+09 Carnosine 3.68E+07 4.30E+07 4.27E+07 4.15E+07 3.74E+07 2.23E+07 2.88E+07 2.86E+07 5.43E+07 5.69E+07 3.53E+07 3.59E+07 2.59E+07 2.28E+07 2.21E+07 2.09E+07 1.30E+07 2.63E+07 Cholic acid 4.60E+07 4.35E+07 3.61E+07 4.08E+07 4.60E+07 8.30E+06 6.24E+06 1.37E+07 8.81E+06 3.17E+07 2.67E+07 4.80E+06 9.08E+05 3.99E+07 2.77E+07 5.08E+07 1.00E+07 2.54E+06 Choline 3.62E+09 3.69E+09 3.58E+09 3.78E+09 3.58E+09 1.70E+09 2.30E+09 1.88E+09 1.82E+09 1.28E+09 1.71E+09 1.66E+09 1.75E+09 1.60E+09 1.77E+09 1.67E+09 1.84E+09 1.53E+09 cis-Aconitic acid 1.03E+08 9.93E+07 9.79E+07 9.60E+07 1.04E+08 8.09E+07 7.71E+07 1.13E+08 1.03E+08 1.11E+08 9.69E+07 7.65E+07 5.19E+07 1.35E+08 1.16E+08 1.21E+08 8.30E+07 1.47E+08 Citric acid 1.37E+09 1.37E+09 1.16E+09 1.24E+09 1.42E+09 1.13E+09 1.03E+09 1.11E+09 1.28E+09 1.45E+09 1.06E+09 1.10E+09 7.28E+08 1.94E+09 1.33E+09 1.27E+09 9.31E+08 1.67E+09 Citrulline 3.50E+09 3.64E+09 3.39E+09 3.44E+09 3.59E+09 2.55E+09 3.16E+09 2.98E+09 3.02E+09 3.12E+09 3.38E+09 3.19E+09 2.37E+09 3.65E+09 3.49E+09 3.88E+09 3.19E+09 3.46E+09 Coumarin 3.74E+07 3.76E+07 3.54E+07 3.83E+07 3.71E+07 1.74E+07 2.39E+07 1.80E+07 2.90E+07 3.47E+07 2.97E+07 2.56E+07 1.97E+07 4.26E+07 3.58E+07 4.43E+07 4.08E+07 4.44E+07 Creatine 1.60E+10 1.63E+10 1.72E+10 1.64E+10 1.60E+10 1.28E+10 2.56E+10 1.78E+10 1.58E+10 1.60E+10 1.63E+10 1.65E+10 1.86E+10 2.43E+10 2.03E+10 1.97E+10 1.75E+10 1.74E+10 Creatinine 2.21E+09 1.76E+09 2.12E+09 2.06E+09 2.06E+09 2.11E+09 2.21E+09 1.70E+09 1.99E+09 1.97E+09 2.02E+09 2.59E+09 1.32E+09 2.04E+09 2.30E+09 2.43E+09 2.10E+09 2.35E+09 Crotonic acid 1.02E+07 1.06E+07 1.12E+07 1.04E+07 1.04E+07 8.12E+06 7.02E+06 1.10E+07 1.14E+07 1.11E+07 9.63E+06 8.61E+06 4.57E+06 1.70E+07 1.24E+07 1.35E+07 8.36E+06 1.43E+07 Cystathionine 4.50E+06 4.65E+06 3.93E+06 4.20E+06 4.67E+06 3.29E+06 2.88E+06 2.84E+06 4.54E+06 3.36E+06 3.19E+06 4.41E+06 3.78E+06 3.59E+06 3.08E+06 3.36E+06 2.49E+06 3.15E+06 Cytidine 1.44E+08 1.35E+08 1.24E+08 1.31E+08 1.46E+08 1.13E+08 1.54E+08 1.47E+08 1.24E+08 1.28E+08 1.36E+08 1.54E+08 1.78E+08 1.61E+08 1.49E+08 1.04E+08 1.32E+08 1.18E+08 D-(-)-Mannitol 2.41E+07 2.34E+07 2.45E+07 2.29E+07 2.43E+07 1.81E+07 2.95E+07 1.87E+07 1.91E+07 1.58E+07 2.12E+07 1.65E+07 1.31E+07 1.86E+07 1.88E+07 2.12E+07 1.62E+07 1.91E+07 D-(-)-Quinic acid 2.20E+06 2.15E+06 2.29E+06 2.19E+06 2.19E+06 4.62E+05 3.48E+05 1.28E+06 5.96E+05 2.83E+05 7.40E+05 6.47E+05 3.37E+05 6.12E+06 4.53E+06 1.02E+07 3.94E+06 6.76E+06 D-(+)-Pipecolinic acid 1.82E+09 1.95E+09 1.79E+09 1.80E+09 1.88E+09 1.69E+09 2.05E+09 1.38E+09 1.62E+09 1.83E+09 1.85E+09 1.76E+09 1.88E+09 1.82E+09 2.03E+09 1.84E+09 1.84E+09 1.55E+09 D-2-Hydroxyglutaric acid 1.03E+08 9.67E+07 1.02E+08 1.03E+08 9.96E+07 7.22E+07 8.15E+07 9.03E+07 8.90E+07 8.10E+07 7.89E+07 1.01E+08 6.54E+07 1.22E+08 9.18E+07 1.23E+08 8.90E+07 9.26E+07 Deoxyuridine 4.99E+06 4.75E+06 4.67E+06 4.93E+06 4.92E+06 8.82E+06 1.02E+07 7.96E+06 4.88E+06 5.15E+06 8.69E+06 2.62E+06 1.19E+07 3.86E+06 5.96E+06 5.08E+06 5.08E+06 4.63E+06 D-Erythro-sphingosine 1-phosphate 1.54E+07 1.53E+07 1.51E+07 1.56E+07 1.53E+07 1.97E+07 2.36E+07 2.51E+07 2.11E+07 2.45E+07 1.62E+07 1.90E+07 2.22E+07 2.13E+07 1.13E+07 8.24E+06 2.35E+07 2.01E+07 D-Fructose 2.75E+07 2.76E+07 2.85E+07 2.52E+07 2.86E+07 2.63E+07 2.92E+07 3.06E+07 2.14E+07 2.10E+07 3.87E+07 2.49E+07 6.92E+06 5.03E+07 5.00E+07 7.23E+07 4.48E+07 4.22E+07 D-Glucose/D-Galactose 4.72E+08 6.51E+08 5.07E+08 4.01E+08 5.89E+08 4.84E+08 6.27E+08 2.52E+08 3.25E+08 5.95E+08 5.04E+08 4.99E+08 3.76E+08 4.52E+08 6.77E+08 5.10E+08 5.85E+08 5.00E+08 D-Glyceraldehyde 3-phosphate 6.53E+06 5.85E+06 5.20E+06 5.28E+06 6.87E+06 3.28E+06 2.55E+07 5.63E+06 1.07E+07 5.39E+06 1.09E+07 2.03E+06 5.93E+06 1.70E+07 1.29E+07 1.74E+07 1.19E+07 1.33E+07 Diaminopimelic acid 1.28E+07 1.48E+07 1.25E+07 1.26E+07 1.38E+07 1.15E+07 1.47E+07 1.42E+07 1.59E+07 1.34E+07 1.58E+07 1.68E+07 2.04E+07 1.31E+07 1.57E+07 2.07E+07 1.35E+07 1.45E+07 Dimethylglycine 1.16E+09 1.27E+09 1.02E+09 1.39E+09 1.10E+09 1.14E+09 1.37E+09 7.50E+08 1.13E+09 1.25E+09 1.36E+09 1.58E+09 2.24E+09 1.20E+09 1.38E+09 1.44E+09 1.22E+09 9.62E+08 DL-4-Hydroxyphenyllactic acid 6.52E+07 6.28E+07 6.37E+07 6.11E+07 6.60E+07 4.58E+07 4.91E+07 3.54E+07 4.74E+07 6.40E+07 8.76E+07 6.47E+07 3.67E+07 8.85E+07 8.45E+07 8.00E+07 8.12E+07 8.82E+07 DL-Stachydrine 2.47E+08 2.05E+08 2.55E+08 2.29E+08 2.36E+08 7.42E+07 4.34E+07 6.15E+07 1.17E+08 7.42E+07 1.14E+08 1.13E+08 2.27E+07 1.04E+08 1.26E+08 1.67E+08 9.70E+07 1.72E+08 DL-α-Aminocaprylic acid 1.37E+07 1.17E+07 1.36E+07 1.21E+07 1.35E+07 5.44E+06 6.44E+06 4.58E+06 6.54E+06 4.74E+06 5.05E+06 6.38E+06 3.84E+06 1.27E+07 1.38E+07 1.92E+07 1.25E+07 1.11E+07 Docosahexaenoic Acid 9.65E+08 1.02E+09 9.54E+08 9.91E+08 9.76E+08 3.68E+08 4.30E+08 5.61E+08 5.06E+08 6.77E+08 4.57E+08 3.46E+08 5.60E+08 8.24E+08 5.29E+08 4.72E+08 4.34E+08 5.07E+08 Docosapentaenoic Acid 1.08E+08 1.07E+08 1.09E+08 1.04E+08 1.09E+08 4.74E+07 6.51E+07 1.08E+08 7.93E+07 1.01E+08 6.64E+07 4.53E+07 5.40E+07 1.20E+08 6.53E+07 7.24E+07 5.51E+07 6.79E+07 Dodecanoic acid 3.69E+07 3.93E+07 3.65E+07 3.84E+07 3.73E+07 4.08E+07 4.20E+07 5.85E+07 4.12E+07 7.05E+07 3.31E+07 3.84E+07 2.73E+07 8.04E+07 5.76E+07 4.16E+07 3.71E+07 3.78E+07 D-Ribose 5-phosphate 6.24E+07 5.31E+07 4.80E+07 5.29E+07 6.27E+07 1.36E+07 1.13E+08 1.48E+08 1.39E+08 9.54E+07 7.95E+07 9.28E+06 2.89E+07 1.48E+08 1.18E+08 6.59E+07 1.01E+08 9.59E+07 D-Saccharic acid 1.41E+07 1.12E+07 7.34E+06 9.51E+06 1.54E+07 4.98E+06 5.72E+06 3.41E+06 3.46E+06 3.94E+06 3.54E+06 7.86E+06 1.53E+06 4.01E+07 1.89E+07 1.02E+07 2.44E+07 3.74E+07 D-Sedoheptulose 7-phosphate 2.08E+06 1.63E+06 1.56E+06 1.69E+06 2.09E+06 8.27E+05 4.86E+06 9.58E+06 3.82E+06 1.83E+06 2.24E+06 1.23E+06 8.50E+05 3.33E+06 6.46E+06 1.19E+06 2.20E+06 1.98E+06 D-Sphingosine 4.34E+07 4.77E+07 3.87E+07 3.69E+07 4.81E+07 1.67E+07 1.96E+07 1.60E+07 1.85E+07 1.90E+07 1.69E+07 1.74E+07 1.55E+07 1.76E+07 1.81E+07 1.93E+07 1.99E+07 1.89E+07 Eicosapentaenoic Acid 1.07E+08 1.22E+08 1.24E+08 1.33E+08 1.00E+08 4.66E+07 6.53E+07 9.69E+07 9.47E+07 9.56E+07 7.69E+07 3.87E+07 4.89E+07 1.34E+08 7.69E+07 1.02E+08 7.25E+07 8.73E+07 Ferulic acid 3.65E+06 3.29E+06 3.35E+06 3.51E+06 3.55E+06 2.43E+05 2.93E+05 3.79E+05 1.70E+06 4.44E+05 1.35E+06 1.12E+06 2.48E+05 1.59E+06 1.21E+06 1.70E+06 1.51E+06 2.27E+06 Gamma-Aminobutyric acid 2.87E+07 2.65E+07 2.54E+07 2.60E+07 2.87E+07 1.62E+07 4.26E+07 2.99E+07 2.25E+07 1.83E+07 2.17E+07 1.67E+07 1.00E+07 2.93E+07 3.25E+07 2.94E+07 2.19E+07 2.90E+07 Gluconic acid 1.38E+08 1.59E+08 1.32E+08 1.49E+08 1.43E+08 1.36E+08 1.25E+08 1.09E+08 9.88E+07 1.82E+08 1.91E+08 2.10E+08 1.19E+08 1.64E+08 2.16E+08 2.75E+08 2.00E+08 1.39E+08 Glucosamine 1.07E+08 1.01E+08 9.96E+07 1.07E+08 1.04E+08 1.14E+08 1.32E+08 9.32E+07 6.61E+07 1.23E+08 2.10E+08 8.01E+07 1.19E+08 6.67E+07 1.64E+08 1.10E+08 1.56E+08 6.57E+07 Glucose 6-phosphate 1.07E+07 9.55E+06 7.50E+06 8.87E+06 1.11E+07 6.42E+06 2.24E+07 9.21E+06 9.90E+06 8.21E+06 1.11E+07 6.12E+06 1.14E+07 1.60E+07 1.62E+07 9.14E+06 1.02E+07 1.07E+07 Glycerol 3-phosphate 1.32E+08 1.36E+08 1.19E+08 1.09E+08 1.44E+08 6.43E+07 1.39E+08 8.46E+07 6.79E+07 6.50E+07 1.13E+08 6.46E+07 2.87E+07 1.10E+08 1.13E+08 8.10E+07 6.41E+07 8.62E+07 Glycerophospho-N-palmitoyl ethanolamine 4.49E+07 4.42E+07 3.66E+07 4.23E+07 4.54E+07 3.61E+07 5.67E+07 3.41E+07 4.49E+07 5.62E+07 6.01E+07 3.72E+07 5.85E+07 4.07E+07 4.36E+07 4.05E+07 4.95E+07 2.84E+07 Glycine 1.22E+08 1.21E+08 1.18E+08 1.21E+08 1.22E+08 1.15E+08 9.77E+07 9.69E+07 1.38E+08 9.81E+07 1.14E+08 1.30E+08 9.20E+07 1.10E+08 9.60E+07 1.08E+08 9.88E+07 1.10E+08 Glycyl-L-leucine 4.45E+06 4.46E+06 4.74E+06 4.82E+06 4.29E+06 4.19E+06 4.01E+06 2.79E+06 4.53E+06 4.06E+06 5.49E+06 4.98E+06 2.92E+06 4.55E+06 5.06E+06 4.18E+06 4.46E+06 2.95E+06 Guanidineacetic acid 1.67E+08 1.75E+08 1.65E+08 1.73E+08 1.68E+08 1.12E+08 1.68E+08 1.25E+08 1.46E+08 1.55E+08 1.58E+08 1.64E+08 7.71E+07 1.36E+08 1.27E+08 1.63E+08 1.43E+08 1.43E+08 Guanine 1.24E+07 1.09E+07 1.31E+07 1.33E+07 1.14E+07 1.11E+06 4.44E+07 2.51E+07 3.16E+07 1.23E+07 2.97E+07 1.13E+06 1.00E+06 5.56E+07 4.18E+07 5.32E+07 1.49E+07 3.92E+07 Guanosine 1.02E+07 9.36E+06 1.02E+07 9.91E+06 9.95E+06 1.41E+06 3.34E+07 1.72E+07 1.44E+07 9.02E+06 2.35E+07 1.41E+06 1.24E+06 4.28E+07 2.84E+07 4.08E+07 1.17E+07 2.81E+07 Guanosine monophosphate 3.25E+06 3.36E+06 2.91E+06 2.96E+06 3.45E+06 6.66E+05 1.48E+07 3.91E+06 1.61E+07 6.71E+05 1.50E+07 6.13E+05 4.06E+05 3.42E+06 3.33E+06 5.79E+06 2.42E+06 2.76E+07 Guvacoline 1.36E+07 1.38E+07 1.23E+07 1.17E+07 1.45E+07 1.16E+07 5.96E+06 1.04E+07 1.14E+07 1.14E+07 1.59E+07 1.33E+07 8.71E+06 6.43E+06 1.22E+07 9.22E+06 6.11E+06 8.88E+06 Hexanoylcarnitine 2.53E+07 2.55E+07 2.57E+07 2.60E+07 2.51E+07 2.16E+07 4.28E+07 2.13E+07 2.48E+07 2.91E+07 3.17E+07 2.92E+07 1.77E+07 3.80E+07 4.79E+07 4.69E+07 3.45E+07 3.45E+07 Hippuric acid 7.72E+07 6.70E+07 7.03E+07 6.66E+07 7.67E+07 1.09E+08 7.64E+07 3.24E+07 8.88E+07 7.92E+07 1.20E+08 1.11E+08 6.64E+06 1.56E+06 1.37E+06 2.05E+06 1.58E+06 1.55E+06 Histamine 7.32E+06 7.97E+06 5.66E+06 8.05E+06 7.30E+06 4.99E+06 4.31E+06 5.20E+06 5.52E+06 6.78E+06 3.96E+06 1.07E+07 5.12E+06 2.57E+07 4.11E+06 6.85E+06 4.31E+06 6.92E+06 Hypotaurine 6.21E+06 6.20E+06 5.97E+06 6.49E+06 6.07E+06 2.53E+06 4.89E+06 2.71E+06 4.39E+06 5.12E+06 7.19E+06 3.52E+06 2.55E+06 8.06E+06 9.22E+06 7.09E+06 4.39E+06 8.62E+06 Hypoxanthine 4.54E+08 4.69E+08 4.69E+08 4.49E+08 4.64E+08 4.51E+06 1.34E+09 1.11E+09 1.48E+09 4.89E+08 5.62E+08 2.78E+06 9.18E+06 1.12E+09 1.30E+09 3.72E+08 2.62E+08 8.01E+08 Indole-3-lactic acid 6.35E+07 6.31E+07 6.35E+07 6.28E+07 6.37E+07 5.54E+07 5.02E+07 5.47E+07 7.60E+07 6.60E+07 7.28E+07 3.92E+07 6.96E+07 1.31E+08 7.26E+07 1.07E+08 6.61E+07 8.96E+07 Indole-3-pyruvic acid 1.10E+08 1.09E+08 1.13E+08 1.15E+08 1.08E+08 1.05E+08 1.09E+08 4.85E+07 5.65E+07 1.41E+08 1.66E+08 1.04E+08 7.01E+07 2.27E+08 1.45E+08 2.55E+08 1.66E+08 2.17E+08 Indoleacrylic acid 1.26E+07 1.34E+07 1.23E+07 1.07E+07 1.38E+07 5.75E+06 6.56E+06 6.14E+06 9.96E+06 4.52E+06 9.18E+06 4.16E+06 2.65E+06 1.94E+07 1.80E+07 1.84E+07 1.84E+07 2.34E+07 Inosine 1.31E+08 1.41E+08 1.29E+08 1.35E+08 1.34E+08 3.16E+06 3.79E+08 2.97E+08 3.53E+08 1.68E+08 1.91E+08 2.57E+06 1.32E+07 4.45E+08 4.24E+08 2.29E+08 1.24E+08 2.73E+08 Inosinic acid 2.77E+05 3.13E+05 2.84E+05 2.38E+05 3.14E+05 7.52E+04 2.32E+06 9.39E+05 2.96E+06 8.47E+04 5.29E+05 7.90E+04 8.61E+04 3.61E+05 4.10E+05 7.12E+05 2.96E+05 1.64E+06 Isoquinoline 8.22E+06 6.56E+06 7.60E+06 7.87E+06 7.59E+06 4.91E+06 4.60E+06 3.55E+06 6.01E+06 5.85E+06 5.10E+06 4.40E+06 1.31E+06 7.29E+06 6.45E+06 6.22E+06 5.55E+06 8.85E+06 Jasmonic acid 5.13E+06 5.53E+06 5.80E+06 5.51E+06 5.08E+06 3.89E+06 9.26E+06 6.86E+06 1.06E+07 5.47E+06 9.60E+06 8.53E+06 3.06E+06 7.90E+06 7.94E+06 1.19E+07 9.46E+06 1.08E+07 L-Acetylcarnitine 7.93E+09 8.02E+09 7.72E+09 8.39E+09 7.76E+09 8.40E+09 1.20E+10 7.27E+09 7.81E+09 6.38E+09 8.29E+09 8.84E+09 9.30E+09 9.32E+09 1.12E+10 9.07E+09 8.94E+09 9.53E+09 L-Alanine 1.28E+09 1.34E+09 1.31E+09 1.30E+09 1.30E+09 9.17E+08 1.08E+09 1.02E+09 1.08E+09 1.22E+09 1.34E+09 1.18E+09 1.28E+09 1.27E+09 1.28E+09 1.61E+09 1.43E+09 1.10E+09 L-Anserine 5.86E+06 6.87E+06 5.81E+06 6.29E+06 6.15E+06 4.15E+06 3.63E+06 3.79E+06 7.24E+06 4.26E+06 5.78E+06 6.02E+06 2.10E+06 4.32E+06 4.25E+06 5.25E+06 3.73E+06 4.27E+06 L-Arginine 2.95E+09 2.91E+09 2.39E+09 2.53E+09 3.06E+09 2.27E+09 4.13E+09 3.20E+09 3.08E+09 3.05E+09 3.59E+09 2.72E+09 2.22E+09 3.81E+09 3.87E+09 3.59E+09 3.14E+09 3.19E+09 L-Ascorbic acid 2-sulfate 6.79E+07 6.34E+07 6.37E+07 6.66E+07 6.61E+07 5.18E+07 6.41E+07 5.63E+07 4.69E+07 5.73E+07 8.61E+07 5.50E+07 6.39E+07 8.81E+07 8.97E+07 8.41E+07 9.62E+07 6.94E+07 L-Asparagine 5.06E+07 4.94E+07 4.35E+07 4.94E+07 5.04E+07 3.64E+07 3.44E+07 2.59E+07 3.34E+07 3.78E+07 4.81E+07 4.29E+07 5.60E+07 3.91E+07 3.60E+07 3.79E+07 4.34E+07 3.45E+07 L-Aspartic acid 1.25E+08 1.23E+08 1.13E+08 1.18E+08 1.26E+08 1.13E+08 2.20E+08 1.71E+08 1.69E+08 1.04E+08 1.74E+08 1.37E+08 9.64E+07 1.75E+08 1.83E+08 1.87E+08 1.10E+08 1.65E+08 L-Carnitine 6.41E+09 5.67E+09 6.18E+09 6.34E+09 6.09E+09 6.03E+09 4.90E+09 5.67E+09 5.75E+09 5.71E+09 6.33E+09 5.08E+09 4.48E+09 7.44E+09 7.20E+09 8.13E+09 6.75E+09 5.86E+09 L-Cysteine-S-sulfate 1.14E+07 1.13E+07 1.03E+07 1.09E+07 1.16E+07 1.32E+07 7.70E+06 5.33E+06 8.72E+06 9.45E+06 4.31E+06 1.33E+07 3.91E+06 2.51E+07 2.23E+07 1.98E+07 1.60E+07 2.21E+07 L-Cystine 7.24E+07 7.18E+07 6.20E+07 6.79E+07 7.38E+07 1.96E+08 1.66E+08 9.95E+07 1.06E+08 1.37E+08 1.70E+08 3.17E+08 1.36E+08 6.04E+07 5.74E+07 6.98E+07 6.33E+07 7.80E+07 L-Ergothioneine 3.16E+08 3.08E+08 3.24E+08 3.11E+08 3.15E+08 3.18E+08 4.40E+08 6.32E+08 4.90E+08 3.34E+08 5.40E+08 4.44E+08 2.02E+08 2.51E+08 4.18E+08 2.41E+08 3.57E+08 3.37E+08 L-Glutamic acid 6.33E+09 6.68E+09 6.44E+09 6.41E+09 6.47E+09 7.14E+09 7.92E+09 7.07E+09 7.13E+09 6.32E+09 6.79E+09 7.00E+09 6.87E+09 5.51E+09 6.36E+09 5.99E+09 6.57E+09 5.18E+09 L-Glutamine 1.89E+10 2.00E+10 1.96E+10 1.97E+10 1.91E+10 2.12E+10 2.41E+10 2.12E+10 2.23E+10 1.87E+10 2.04E+10 2.15E+10 2.11E+10 1.62E+10 1.89E+10 1.77E+10 2.02E+10 1.48E+10 L-Glutathione (reduced) 9.23E+06 7.25E+06 5.64E+06 6.64E+06 9.65E+06 8.91E+06 5.85E+06 4.55E+06 5.66E+06 6.14E+06 4.81E+06 8.90E+06 2.80E+06 1.89E+07 2.27E+07 1.05E+07 1.60E+07 1.81E+07 L-Glutathione oxidized 5.08E+07 4.91E+07 3.68E+07 3.84E+07 5.53E+07 5.42E+07 1.30E+08 7.03E+07 4.99E+07 5.52E+07 4.47E+07 5.84E+07 2.66E+07 8.35E+07 1.69E+08 4.49E+07 1.62E+08 9.28E+07 L-Glyceric acid 1.28E+07 1.19E+07 1.03E+07 1.19E+07 1.27E+07 3.46E+06 5.06E+06 7.14E+06 6.14E+06 6.91E+06 5.00E+06 6.63E+06 2.28E+06 7.06E+06 9.22E+06 7.78E+06 6.65E+06 6.49E+06 L-Histidine 2.72E+09 2.42E+09 2.71E+09 2.66E+09 2.62E+09 2.70E+09 1.90E+09 2.25E+09 2.86E+09 2.80E+09 3.16E+09 2.94E+09 4.15E+09 2.67E+09 2.47E+09 2.62E+09 2.37E+09 2.56E+09 Linoleic Acid 5.97E+09 6.05E+09 6.21E+09 6.06E+09 5.97E+09 2.82E+09 3.25E+09 3.58E+09 3.59E+09 4.34E+09 2.49E+09 2.59E+09 2.01E+09 5.92E+09 3.09E+09 3.73E+09 3.20E+09 3.75E+09 L-Isoleucine 1.19E+09 1.18E+09 1.08E+09 1.02E+09 1.24E+09 1.55E+09 1.08E+09 1.10E+09 1.03E+09 9.88E+08 1.00E+09 1.60E+09 1.66E+09 1.34E+09 1.03E+09 1.27E+09 1.07E+09 8.83E+08 L-Kynurenine 1.08E+08 1.14E+08 1.16E+08 1.09E+08 1.10E+08 2.01E+08 2.23E+08 1.02E+08 1.05E+08 2.83E+08 2.24E+08 1.53E+08 9.38E+07 1.37E+08 1.60E+08 1.52E+08 2.05E+08 2.72E+08 L-Lactic acid 2.08E+10 2.18E+10 2.24E+10 2.15E+10 2.10E+10 1.56E+10 1.67E+10 1.41E+10 1.49E+10 1.91E+10 2.14E+10 2.36E+10 1.92E+10 2.38E+10 2.43E+10 2.29E+10 2.06E+10 1.59E+10 L-Leucine 3.25E+09 3.10E+09 3.45E+09 3.31E+09 3.16E+09 3.33E+09 3.09E+09 2.26E+09 2.64E+09 1.93E+09 2.53E+09 4.05E+09 4.17E+09 2.64E+09 2.80E+09 2.90E+09 3.00E+09 2.49E+09 L-Lysine 1.84E+09 1.97E+09 1.80E+09 1.82E+09 1.91E+09 1.71E+09 2.07E+09 1.40E+09 1.64E+09 1.86E+09 1.88E+09 1.78E+09 1.90E+09 1.84E+09 2.05E+09 1.86E+09 1.85E+09 1.56E+09 L-Methionine 7.17E+07 8.79E+07 7.33E+07 7.92E+07 7.58E+07 4.86E+07 5.18E+07 4.22E+07 5.26E+07 6.39E+07 6.47E+07 6.07E+07 6.44E+07 7.84E+07 6.74E+07 8.10E+07 8.77E+07 5.98E+07 L-Phenylalanine 2.78E+09 2.85E+09 2.84E+09 2.78E+09 2.81E+09 2.12E+09 2.52E+09 2.11E+09 2.17E+09 2.09E+09 2.51E+09 2.63E+09 3.95E+09 2.63E+09 2.51E+09 2.59E+09 2.61E+09 2.14E+09 L-Proline 5.78E+09 6.52E+09 6.28E+09 6.00E+09 6.02E+09 3.48E+09 4.24E+09 3.32E+09 4.05E+09 4.79E+09 4.98E+09 4.61E+09 5.27E+09 5.08E+09 4.55E+09 5.21E+09 5.08E+09 4.41E+09 L-Serine 3.27E+08 3.43E+08 3.27E+08 3.18E+08 3.39E+08 2.09E+08 2.31E+08 2.35E+08 2.62E+08 2.39E+08 2.70E+08 2.57E+08 3.00E+08 3.19E+08 2.71E+08 2.85E+08 2.58E+08 2.83E+08 L-Threonine 2.92E+09 2.90E+09 2.87E+09 2.86E+09 2.93E+09 2.51E+09 3.23E+09 2.12E+09 2.58E+09 2.72E+09 3.48E+09 2.83E+09 3.54E+09 3.18E+09 3.56E+09 3.72E+09 3.58E+09 3.10E+09 L-Tryptophan 6.28E+09 6.42E+09 6.51E+09 6.06E+09 6.45E+09 5.27E+09 5.93E+09 5.01E+09 7.04E+09 4.33E+09 6.71E+09 5.49E+09 3.63E+09 7.73E+09 7.51E+09 8.12E+09 6.96E+09 8.10E+09 L-Tyrosine 1.67E+09 1.50E+09 1.67E+09 1.66E+09 1.59E+09 9.62E+08 1.15E+09 8.66E+08 1.22E+09 1.80E+09 1.94E+09 1.26E+09 9.31E+08 2.18E+09 1.84E+09 2.12E+09 2.06E+09 2.06E+09 L-Valine 2.74E+09 2.64E+09 2.81E+09 2.71E+09 2.71E+09 2.38E+09 2.49E+09 2.35E+09 2.32E+09 2.21E+09 2.18E+09 2.67E+09 3.07E+09 2.57E+09 2.47E+09 2.69E+09 2.43E+09 2.35E+09 Malic acid 7.59E+08 7.60E+08 7.63E+08 7.39E+08 7.69E+08 2.52E+08 5.63E+08 5.21E+08 4.81E+08 4.89E+08 3.45E+08 4.67E+08 3.62E+08 9.79E+08 6.17E+08 8.24E+08 4.28E+08 7.11E+08 Malonic acid 6.86E+06 6.82E+06 5.81E+06 7.20E+06 6.66E+06 5.31E+06 7.30E+06 3.89E+06 5.25E+06 4.85E+06 4.88E+06 7.15E+06 5.24E+06 5.56E+06 6.01E+06 6.50E+06 4.99E+06 5.87E+06 Methionine sulfoxide 1.16E+08 1.12E+08 1.22E+08 1.17E+08 1.14E+08 5.93E+07 5.88E+07 3.99E+07 7.57E+07 4.94E+07 1.16E+08 9.27E+07 2.65E+07 1.04E+08 1.21E+08 2.16E+08 1.30E+08 1.02E+08 Methyl indole-3-acetate 5.62E+07 5.40E+07 5.12E+07 5.55E+07 5.53E+07 3.11E+07 2.61E+07 3.68E+07 7.67E+07 5.75E+07 5.64E+07 2.27E+07 3.37E+06 2.70E+06 1.88E+06 2.48E+06 1.38E+06 2.36E+06 Methylimidazoleacetic acid 2.79E+07 3.05E+07 2.82E+07 2.61E+07 3.00E+07 1.80E+07 2.05E+07 1.76E+07 1.62E+07 3.50E+07 2.93E+07 5.11E+07 4.86E+07 1.75E+07 2.46E+07 1.99E+07 2.39E+07 2.26E+07 Mevalonic acid 1.70E+06 2.10E+06 1.60E+06 2.41E+06 1.54E+06 1.56E+06 2.19E+06 1.55E+06 1.27E+06 1.27E+06 2.89E+06 3.63E+06 3.12E+06 9.57E+05 1.44E+06 1.92E+06 1.97E+06 2.76E+06 Myo-inositol 1.74E+07 1.57E+07 1.72E+07 1.69E+07 1.69E+07 1.65E+07 2.09E+07 1.29E+07 1.36E+07 1.79E+07 3.30E+07 2.25E+07 2.43E+07 1.34E+07 1.65E+07 1.72E+07 1.95E+07 1.57E+07 Myristic Acid 4.94E+08 4.81E+08 5.12E+08 4.89E+08 4.91E+08 5.21E+08 5.32E+08 7.50E+08 6.33E+08 7.46E+08 4.49E+08 3.41E+08 2.63E+08 8.54E+08 4.70E+08 5.98E+08 4.18E+08 5.90E+08 N6,N6,N6-Trimethyl-L-lysine 1.15E+08 1.17E+08 1.10E+08 1.09E+08 1.19E+08 1.07E+08 1.13E+08 1.86E+08 1.69E+08 1.23E+08 1.51E+08 1.20E+08 1.36E+08 1.17E+08 1.41E+08 1.03E+08 1.14E+08 9.89E+07 N6-Acetyl-L-lysine 6.53E+07 6.07E+07 6.59E+07 6.65E+07 6.26E+07 5.40E+07 5.47E+07 4.70E+07 5.53E+07 6.96E+07 6.44E+07 6.03E+07 4.77E+07 6.26E+07 6.46E+07 8.78E+07 4.41E+07 6.36E+07 N-Acetyl-DL-tryptophan 2.83E+07 2.60E+07 2.73E+07 2.88E+07 2.70E+07 1.40E+07 1.46E+07 1.63E+07 2.23E+07 1.34E+07 2.50E+07 1.17E+07 7.22E+06 5.96E+07 4.67E+07 4.92E+07 3.87E+07 5.82E+07 N-Acetylglutamic acid 2.36E+07 2.34E+07 2.24E+07 2.52E+07 2.28E+07 9.34E+06 1.00E+07 1.19E+07 1.76E+07 1.09E+07 1.06E+07 1.55E+07 2.08E+07 2.83E+07 1.66E+07 2.80E+07 1.88E+07 2.57E+07 N-Acetyl-L-alanine 1.74E+07 1.89E+07 1.71E+07 1.78E+07 1.79E+07 1.96E+07 1.79E+07 1.51E+07 1.77E+07 2.16E+07 2.23E+07 2.39E+07 1.94E+07 1.56E+07 1.74E+07 1.71E+07 1.71E+07 1.89E+07 N-Acetyl-L-aspartic acid 5.13E+07 5.21E+07 5.29E+07 5.40E+07 5.05E+07 4.81E+07 5.26E+07 4.62E+07 5.83E+07 5.10E+07 4.62E+07 6.70E+07 4.24E+07 7.39E+07 5.33E+07 5.44E+07 3.39E+07 5.71E+07 N-Acetyl-L-methionine 3.87E+06 5.21E+06 2.99E+06 5.21E+06 3.84E+06 4.56E+06 4.30E+06 4.18E+06 2.99E+06 7.69E+06 7.66E+06 7.06E+06 4.87E+06 5.97E+06 5.61E+06 1.25E+07 3.71E+06 5.84E+06 N-Acetyl-L-phenylalanine 1.86E+07 2.16E+07 2.06E+07 1.93E+07 1.97E+07 1.16E+07 1.63E+07 9.32E+06 1.45E+07 1.31E+07 2.37E+07 2.34E+07 3.48E+07 1.78E+07 1.77E+07 1.91E+07 2.82E+07 1.81E+07 N-Acetyl-L-tyrosine 6.72E+06 5.79E+06 5.11E+06 6.28E+06 6.35E+06 2.46E+06 2.31E+06 1.19E+06 3.42E+06 3.91E+06 6.59E+06 3.42E+06 3.25E+06 7.90E+06 7.30E+06 6.31E+06 6.81E+06 1.03E+07 N-Acetylneuraminic acid 1.22E+07 1.10E+07 1.12E+07 1.14E+07 1.20E+07 8.13E+06 8.94E+06 7.87E+06 1.09E+07 1.04E+07 1.65E+07 1.15E+07 8.75E+06 8.96E+06 1.45E+07 1.53E+07 7.62E+06 1.03E+07 N-Acetylornithine 3.57E+08 3.44E+08 3.37E+08 3.26E+08 3.63E+08 2.97E+08 2.86E+08 2.48E+08 3.13E+08 2.15E+08 4.08E+08 2.24E+08 2.40E+08 3.38E+08 4.05E+08 5.54E+08 2.93E+08 2.86E+08 N-Benzylformamide 3.52E+08 3.16E+08 3.47E+08 3.88E+08 3.20E+08 2.01E+08 2.69E+08 1.44E+08 2.71E+08 3.20E+08 3.80E+08 2.89E+08 2.20E+08 4.45E+08 4.18E+08 3.98E+08 3.93E+08 3.56E+08 N-Glycolylneuraminic acid 7.31E+06 5.91E+06 6.50E+06 6.54E+06 7.00E+06 6.58E+06 1.38E+07 5.23E+06 3.63E+06 7.69E+06 5.42E+06 1.84E+07 9.74E+06 3.57E+06 5.87E+06 3.78E+06 4.28E+06 3.86E+06 Nicotinamide 3.50E+08 3.36E+08 2.93E+08 2.96E+08 3.75E+08 2.68E+08 9.26E+08 5.27E+08 3.91E+08 2.24E+08 1.73E+08 2.15E+08 1.60E+08 2.49E+08 5.90E+08 4.22E+08 2.06E+08 2.87E+08 Nicotinamide 1-oxide 4.79E+07 5.10E+07 4.76E+07 4.67E+07 4.99E+07 1.63E+07 2.62E+07 1.91E+07 2.40E+07 4.75E+07 4.21E+07 3.29E+07 2.35E+07 2.60E+07 2.68E+07 8.34E+06 3.72E+06 1.21E+07 N-Isovalerylglycine 4.93E+06 4.97E+06 4.66E+06 4.74E+06 5.05E+06 3.92E+06 5.63E+06 3.29E+06 4.53E+06 2.75E+06 5.03E+06 1.05E+07 4.74E+06 2.93E+06 4.50E+06 4.83E+06 6.47E+06 3.67E+06 N-α-Acetyl-L-asparagine 1.55E+07 1.25E+07 1.60E+07 1.02E+07 1.64E+07 8.86E+06 6.94E+06 5.43E+06 9.70E+06 6.87E+06 1.42E+07 1.09E+07 9.86E+06 1.07E+07 9.39E+06 1.09E+07 9.40E+06 1.08E+07 Oleamide 5.26E+08 4.75E+08 4.97E+08 4.56E+08 5.41E+08 2.31E+07 1.47E+08 1.20E+08 1.19E+08 1.67E+08 1.11E+08 1.23E+08 1.17E+08 1.12E+08 1.34E+08 4.14E+07 6.06E+07 1.60E+08 Oleic Acid 4.72E+09 4.60E+09 4.83E+09 4.73E+09 4.67E+09 2.85E+09 3.92E+09 4.31E+09 3.88E+09 4.84E+09 2.62E+09 2.93E+09 2.06E+09 6.42E+09 3.26E+09 3.90E+09 3.69E+09 4.20E+09 Oleoyl-L-α-lysophosphatidic acid 4.18E+08 2.87E+08 3.23E+08 3.24E+08 3.95E+08 1.93E+08 2.82E+08 9.85E+07 3.25E+08 3.41E+08 4.08E+08 1.58E+08 2.22E+08 3.05E+08 2.90E+08 3.06E+08 3.40E+08 3.61E+08 Ornithine 7.46E+08 7.55E+08 6.33E+08 6.36E+08 7.89E+08 6.03E+08 7.06E+08 4.44E+08 5.30E+08 4.60E+08 6.18E+08 5.89E+08 5.05E+08 5.89E+08 6.68E+08 5.85E+08 6.09E+08 4.79E+08 Orotic acid 3.81E+07 4.10E+07 4.35E+07 3.88E+07 3.93E+07 2.19E+07 2.33E+07 2.17E+07 1.74E+07 3.06E+07 3.82E+07 2.44E+07 1.75E+07 3.74E+07 3.93E+07 3.57E+07 3.16E+07 2.79E+07 Orotidine 4.76E+06 5.77E+06 5.22E+06 4.28E+06 5.47E+06 2.71E+06 5.50E+06 7.89E+06 5.54E+06 6.25E+06 7.10E+06 4.24E+06 2.77E+06 7.91E+06 5.10E+06 7.41E+06 4.79E+06 8.06E+06 Oxoglutaric acid 1.89E+08 1.86E+08 1.87E+08 1.91E+08 1.87E+08 8.05E+07 5.15E+07 3.48E+07 9.29E+07 1.36E+08 1.14E+08 9.17E+07 3.21E+07 1.97E+08 7.00E+07 1.82E+08 9.69E+07 1.74E+08 Palmitic Acid 6.73E+09 6.65E+09 6.72E+09 6.70E+09 6.71E+09 3.77E+09 4.37E+09 5.55E+09 5.09E+09 5.77E+09 3.25E+09 3.69E+09 2.55E+09 6.51E+09 3.48E+09 4.45E+09 3.93E+09 4.77E+09 Palmitoyl sphingomyelin 9.31E+07 5.69E+07 1.08E+08 8.06E+07 8.24E+07 1.86E+08 1.50E+08 1.04E+08 1.01E+08 1.44E+08 1.31E+08 1.73E+08 1.09E+08 1.38E+08 1.85E+08 2.18E+08 1.68E+08 1.01E+08 Palmitoylcarnitine 2.77E+07 2.63E+07 2.98E+07 2.30E+07 2.94E+07 2.72E+07 5.34E+07 3.31E+07 4.18E+07 2.80E+07 2.66E+07 3.45E+07 7.40E+07 2.79E+07 3.16E+07 2.58E+07 3.18E+07 2.98E+07 Pantothenic acid 1.58E+08 1.36E+08 1.44E+08 1.50E+08 1.51E+08 1.44E+08 2.26E+08 1.81E+08 1.44E+08 1.51E+08 2.17E+08 1.29E+08 2.39E+08 1.47E+08 1.89E+08 1.59E+08 1.95E+08 1.40E+08 Pentadecanoic acid 4.57E+07 5.01E+07 5.46E+07 5.62E+07 4.25E+07 2.25E+07 2.63E+07 3.19E+07 3.22E+07 4.75E+07 2.28E+07 2.51E+07 1.31E+07 4.86E+07 2.45E+07 3.43E+07 2.51E+07 3.70E+07 Phenylacetylglycine 8.77E+06 6.72E+06 7.24E+06 8.45E+06 7.88E+06 2.38E+06 1.02E+06 2.98E+06 3.12E+06 3.36E+06 3.36E+06 2.45E+06 6.53E+06 4.11E+06 1.56E+06 2.66E+06 2.92E+06 1.11E+06 Phenyllactic acid 3.99E+06 4.45E+06 4.82E+06 4.23E+06 4.15E+06 2.74E+06 1.47E+06 2.65E+06 5.67E+06 2.79E+06 2.40E+06 2.06E+06 2.53E+06 7.40E+06 4.42E+06 7.51E+06 3.02E+06 3.51E+06 Phosphoenolpyruvic acid 3.08E+06 3.09E+06 2.78E+06 2.45E+06 3.38E+06 8.05E+05 1.57E+07 2.96E+07 9.73E+06 3.00E+06 9.47E+05 9.25E+05 9.45E+05 6.46E+06 5.18E+06 1.22E+06 3.16E+06 6.29E+06 Pipecolic acid 3.79E+08 3.57E+08 3.75E+08 3.68E+08 3.73E+08 1.34E+08 1.44E+08 1.75E+08 2.16E+08 1.75E+08 2.03E+08 1.54E+08 7.70E+07 1.14E+08 1.27E+08 1.65E+08 1.25E+08 1.34E+08 Propionylcarnitine 2.59E+08 2.50E+08 1.95E+08 2.57E+08 2.54E+08 1.67E+08 1.91E+08 1.38E+08 1.86E+08 2.07E+08 3.16E+08 2.81E+08 2.09E+08 2.71E+08 6.20E+08 4.49E+08 4.81E+08 2.50E+08 Pseudouridine 1.89E+08 2.08E+08 2.01E+08 1.85E+08 2.00E+08 1.76E+08 1.91E+08 1.75E+08 1.98E+08 2.18E+08 2.30E+08 2.28E+08 1.76E+08 1.58E+08 1.59E+08 1.86E+08 1.81E+08 1.93E+08 Pyroglutamic acid 5.79E+08 5.73E+08 4.38E+08 6.34E+08 5.55E+08 2.05E+08 5.02E+08 5.89E+08 3.48E+08 3.40E+08 4.94E+08 2.21E+08 2.28E+08 4.63E+08 4.98E+08 6.34E+08 5.35E+08 5.53E+08 Pyruvic acid 5.83E+08 6.23E+08 5.83E+08 5.76E+08 6.05E+08 5.30E+08 3.52E+08 3.81E+08 5.17E+08 5.47E+08 6.24E+08 5.32E+08 3.33E+08 4.62E+08 5.12E+08 4.37E+08 4.16E+08 4.19E+08 Quinolinic acid 5.87E+06 5.90E+06 5.51E+06 5.53E+06 6.00E+06 1.14E+07 1.19E+07 4.84E+06 4.71E+06 1.42E+07 1.01E+07 7.32E+06 4.22E+06 8.62E+06 9.80E+06 8.89E+06 9.55E+06 1.43E+07 S-Adenosylhomocysteine 3.86E+06 3.91E+06 2.51E+06 4.22E+06 3.68E+06 2.00E+06 8.53E+06 6.21E+06 5.16E+06 3.93E+06 3.89E+06 3.40E+06 2.91E+06 5.32E+06 8.36E+06 6.17E+06 4.41E+06 4.08E+06 S-Adenosylmethionine 4.01E+06 4.31E+06 4.21E+06 4.06E+06 4.13E+06 4.49E+06 8.14E+06 6.91E+06 4.18E+06 6.80E+06 9.59E+06 6.00E+06 3.65E+06 5.13E+06 1.01E+07 1.06E+07 6.86E+06 6.44E+06 Skatole 4.71E+07 4.74E+07 4.85E+07 4.73E+07 4.72E+07 3.89E+07 4.50E+07 3.68E+07 5.09E+07 3.64E+07 5.29E+07 4.00E+07 2.24E+07 5.80E+07 5.75E+07 6.38E+07 4.81E+07 6.69E+07 Stearidonic Acid 9.95E+06 9.88E+06 1.13E+07 1.29E+07 8.38E+06 6.46E+06 1.01E+07 1.39E+07 1.82E+07 1.13E+07 6.83E+06 5.18E+06 2.04E+06 2.18E+07 6.45E+06 1.37E+07 5.97E+06 1.17E+07 Succinic acid 2.16E+08 2.11E+08 2.14E+08 2.17E+08 2.13E+08 1.59E+08 1.77E+08 2.16E+08 2.13E+08 2.82E+08 1.58E+08 2.81E+08 2.29E+08 5.05E+08 2.65E+08 2.61E+08 2.19E+08 2.33E+08 Sucrose 4.54E+06 4.44E+06 4.14E+06 4.47E+06 4.53E+06 1.11E+06 5.05E+05 7.50E+07 8.09E+05 8.67E+05 1.03E+06 1.23E+06 9.23E+05 6.72E+05 1.13E+06 1.30E+06 1.87E+06 1.05E+06 Symmetric dimethylarginine 1.87E+08 1.88E+08 1.65E+08 1.83E+08 1.89E+08 2.04E+08 1.92E+08 1.60E+08 1.91E+08 1.97E+08 2.24E+08 2.08E+08 2.07E+08 1.73E+08 1.90E+08 1.76E+08 1.85E+08 1.57E+08 Taurine 6.70E+09 5.88E+09 6.40E+09 6.26E+09 6.51E+09 4.36E+09 8.04E+09 6.27E+09 7.61E+09 7.63E+09 8.16E+09 5.65E+09 5.56E+09 6.46E+09 6.63E+09 6.95E+09 6.52E+09 7.60E+09 Tetradecanedioic acid 3.03E+06 3.05E+06 3.02E+06 3.08E+06 3.01E+06 2.40E+06 1.56E+06 3.80E+06 4.12E+06 3.30E+06 3.70E+06 1.96E+06 1.34E+06 3.09E+06 3.08E+06 4.33E+06 2.41E+06 2.99E+06 Thiamine 1.85E+07 1.71E+07 1.40E+07 1.87E+07 1.77E+07 1.26E+07 1.43E+07 1.04E+07 1.28E+07 1.21E+07 1.43E+07 1.58E+07 6.02E+06 1.47E+07 1.32E+07 1.35E+07 1.43E+07 1.41E+07 Thymidine 3.82E+06 3.23E+06 3.79E+06 3.38E+06 3.76E+06 4.82E+06 5.88E+06 3.89E+06 4.37E+06 4.76E+06 4.90E+06 6.57E+06 1.14E+07 2.32E+06 3.28E+06 3.14E+06 3.98E+06 3.29E+06 Thymine 8.76E+07 7.94E+07 8.36E+07 8.06E+07 8.67E+07 1.02E+08 1.29E+08 9.74E+07 1.09E+08 9.83E+07 1.16E+08 1.53E+08 2.46E+08 7.71E+07 1.07E+08 9.52E+07 1.08E+08 8.73E+07 trans-Cinnamic acid 1.03E+07 1.23E+07 1.24E+07 8.98E+06 1.19E+07 6.92E+06 1.00E+07 7.92E+06 1.03E+07 8.88E+06 1.08E+07 9.86E+06 1.50E+07 1.07E+07 9.51E+06 1.11E+07 1.17E+07 9.59E+06 Trigonelline 4.30E+08 4.11E+08 4.26E+08 4.25E+08 4.24E+08 3.65E+08 2.45E+08 2.22E+08 3.11E+08 3.46E+08 4.81E+08 4.36E+08 8.53E+07 3.63E+08 4.24E+08 5.94E+08 4.43E+08 3.07E+08 Trimethylamine N-oxide 3.90E+08 4.02E+08 4.25E+08 4.16E+08 3.77E+08 3.85E+08 6.18E+08 3.66E+08 4.21E+08 6.18E+08 6.09E+08 3.65E+08 1.77E+08 4.52E+06 4.51E+06 8.21E+06 6.67E+06 5.03E+06 Tropine 9.68E+06 7.12E+06 9.15E+06 8.65E+06 8.96E+06 2.39E+06 6.06E+06 3.53E+06 7.63E+06 3.49E+06 3.02E+06 7.56E+06 4.49E+06 2.35E+06 9.05E+06 2.75E+06 6.96E+06 2.90E+06 Uracil 1.13E+08 1.11E+08 1.10E+08 1.10E+08 1.14E+08 1.46E+08 1.91E+08 1.32E+08 1.53E+08 1.44E+08 1.54E+08 1.77E+08 1.96E+08 9.05E+07 1.21E+08 1.08E+08 1.32E+08 9.72E+07 Uric acid 1.36E+09 1.23E+09 1.18E+09 1.47E+09 1.24E+09 1.17E+09 1.31E+09 1.04E+09 1.10E+09 9.73E+08 1.69E+09 1.42E+09 1.17E+09 1.68E+09 1.84E+09 1.50E+09 1.62E+09 1.05E+09 Uridine 8.70E+07 9.04E+07 8.59E+07 8.60E+07 8.92E+07 1.13E+08 1.33E+08 1.11E+08 9.76E+07 9.76E+07 1.67E+08 1.80E+08 1.81E+08 1.54E+08 1.46E+08 9.90E+07 1.38E+08 1.17E+08 Uridine 5'-monophosphate 2.09E+06 1.74E+06 1.49E+06 1.56E+06 2.19E+06 1.26E+05 9.25E+06 1.57E+06 8.69E+06 2.92E+05 1.04E+07 1.03E+05 2.70E+05 1.66E+06 2.06E+06 3.49E+06 1.14E+06 1.67E+07 Xanthine 2.55E+08 2.72E+08 2.33E+08 2.04E+08 2.88E+08 8.37E+06 6.03E+08 4.95E+08 5.92E+08 3.51E+08 3.80E+08 6.11E+06 1.50E+07 6.23E+08 6.78E+08 3.58E+08 2.41E+08 5.65E+08 Xanthosine 1.80E+07 1.82E+07 1.97E+07 1.88E+07 1.77E+07 1.77E+06 1.17E+07 1.43E+07 1.13E+07 7.39E+06 1.71E+07 7.52E+06 5.62E+06 3.66E+07 3.13E+07 1.90E+07 1.67E+07 2.06E+07 β-D-Glucopyranuronic acid 2.47E+07 2.14E+07 2.25E+07 2.27E+07 2.41E+07 2.19E+07 1.61E+07 1.82E+07 1.55E+07 2.70E+07 3.01E+07 2.29E+07 2.34E+07 2.07E+07 2.39E+07 2.72E+07 2.34E+07 1.78E+07 δ-Ribono-1,4-lactone 9.46E+07 6.82E+07 8.92E+07 9.16E+07 8.26E+07 1.08E+08 6.29E+07 1.74E+08 1.04E+08 7.55E+07 7.35E+07 8.31E+07 7.98E+07 1.42E+08 9.21E+07 9.70E+07 1.07E+08 6.84E+07 Υ-L-Glutamyl-L-glutamic acid 8.54E+06 9.07E+06 5.06E+06 6.00E+06 9.75E+06 6.85E+06 9.19E+06 5.05E+06 3.57E+06 1.02E+07 5.29E+06 5.26E+06 8.34E+05 8.89E+06 7.59E+06 3.89E+06 1.03E+07 7.06E+06 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Polarity Formula Monoisotopic Mass RT [min] HMDB Accession CAS Number ChemSpider ID KEGG ID PubChem ID mzCloud ID (1'S,2'S)-3',11'-dihydroxy-1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0Â?,â·]dodecan]-5'-en-4'-one Positive C15 H20 O5 280.13202 4.425 Autoprocessed-1750 1,5-Anhydro-D-glucitol Negative C6 H12 O5 164.06854 6.383 Reference-176 11,12-Epoxy-(5Z,8Z,11Z)-icosatrienoic acid Negative C20 H32 O3 320.2352 1.26 Reference-1453 16(R)-HETE Positive C20 H32 O3 320.23466 1.241 HMDB0004680 7827807 C14778 9548884 Reference-4407 16-Hydroxyhexadecanoic acid Negative C16 H32 O3 272.2354 1.264 Reference-2551 1-Methylhistamine Positive C6 H11 N3 125.09515 10.808 HMDB0000898 501-75-7 3488 C05127 3614 1-Methylhistidine Positive C7 H11 N3 O2 169.08484 7.391 HMDB0000001 332-80-9 83153 C01152 92105 Reference-125 1-Methylnicotinamide Positive C7 H8 N2 O 136.06351 12.823 HMDB0000699 3106-60-3 444 C02918 457 Reference-138 1-Nitrosopiperidine (NPIP) Positive C5 H10 N2 O 114.07914 12.548 Reference-3370 2,4-Dihydroxybenzoic acid Negative C7 H6 O4 154.02666 1.534 HMDB0029666 89-86-1 1446 1491 Reference-156 2'-Deoxycytidine Negative C9 H13 N3 O4 227.09069 5.552 Reference-135 2-Hydroxy-3-methylbutyric acid Negative C5 H10 O3 118.06301 1.771 HMDB0000407 4026-18-0 90190 99823 2-Hydroxycinnamic acid Positive C9 H8 O3 164.04712 7.642 HMDB0002641 583-17-5 553146 C01772 637540 Reference-168 2-Oxindole Positive C8 H7 N O 133.05258 2.747 Reference-616 2-Phenylglycine Positive C8 H9 N O2 151.06301 11.275 HMDB0002210 2835-06-5 3732 3866 Reference-118 3,3-Dimethylglutaric acid Negative C7 H12 O4 160.07355 1.624 HMDB0002441 4839-46-7 19739 20984 Reference-184 3-Coumaric acid Negative C9 H8 O3 164.04729 3.472 Reference-1402 3-Furoic acid Negative C5 H4 O3 112.01607 11.133 HMDB0000444 488-93-7 9849 10268 Reference-1735 3-Hydroxyanthranilic acid Positive C7 H7 N O3 153.04233 2.74 HMDB0001476 548-93-6 84 C00632 86 Reference-198 3-Hydroxybutyric acid Negative C4 H8 O3 104.04737 3.244 HMDB0000357 300-85-6 428 C01089 441 Reference-199 3-Indoxyl sulphate Negative C8 H7 N O4 S 213.00961 2.745 Reference-1303 3-methylphenylacetic acid Negative C9 H10 O2 150.06807 1.711 HMDB0002222 621-36-3 11623 12121 3-Phosphoglyceric acid Positive C3 H7 O7 P 185.99261 10.626 HMDB0000807 820-11-1 704 C00597 724 3-Ureidopropionic acid Positive C4 H8 N2 O3 132.05334 7.121 Reference-221 4-Hydroxybenzaldehyde Positive C7 H6 O2 122.03658 7.654 HMDB0011718 123-08-0 123 C00633 126 Reference-234 4-Hydroxybutyric acid (GHB) Negative C4 H8 O3 104.04737 2.737 Reference-1486 4-Hydroxyproline Positive C5 H9 N O3 131.05841 8.5 HMDB0000725 51-35-4 5605 C01157 5810 4-Methylphenol Negative C7 H8 O 108.05751 3.034 Reference-3199 5,5-Dimethylhydantoin Negative C5 H8 N2 O2 128.05863 8.863 Reference-2985 5-Hydroxyindole-3-acetic acid Positive C10 H9 N O3 191.05787 6.113 Reference-256 6-Methylquinoline Positive C10 H9 N 143.07332 6.797 HMDB0033115 91-62-3 6792 7059 Reference-2933 7-Methylguanine Positive C6 H7 N5 O 165.06483 4.478 HMDB0000897 578-76-7 10883 C02242 11361 Reference-276 8,11,14-Eicosatrienoic acid Negative C20 H34 O2 306.25593 1.234 HMDB0002925 1783-84-2 4444199 C03242 5280581 8-Hydroxyquinoline Positive C9 H7 N O 145.05256 6.792 Reference-2633 Acrylic acid Negative C3 H4 O2 72.0212 8.55 HMDB0031647 79-10-7 6333 C00511 6581 Reference-2696 Adenine Positive C5 H5 N5 135.05436 3.861 HMDB0000034 73-24-5 185 C00147 190 Reference-296 Adenosine Positive C10 H13 N5 O4 267.09609 3.857 HMDB0000050 58-61-7 54923 C00212 60961 Reference-297 Adenosine monophosphate Negative C10 H14 N5 O7 P 347.06324 8.625 HMDB0000045 61-19-8 5858 C00020 6083 Adrenic acid Negative C22 H36 O2 332.27169 1.227 HMDB0002226 28874-58-0 4593749 C16527 5497181 Allantoin Negative C4 H6 N4 O3 158.04399 7.835 HMDB0000462 97-59-6 199 C01551 204 Aminoadipic acid Positive C6 H11 N O4 161.06857 9.178 HMDB0000510 542-32-5 456 C00956 469 Arachidonic acid Negative C20 H32 O2 304.2403 1.246 HMDB0001043 506-32-1 392692 C00219 444899 Reference-2742 Argininosuccinic acid Positive C10 H18 N4 O6 290.12171 10.29 HMDB0000052 2387-71-5 16059 C03406 16950 Reference-324 Ascorbic acid Negative C6 H8 O6 176.03203 8.252 HMDB0000044 50-81-7 10189562 C00072 54670067 Reference-325 Betaine Positive C5 H11 N O2 117.07876 5.863 HMDB0000043 107-43-7 242 C00719 247 Reference-894 Carnosine Positive C9 H14 N4 O3 226.10604 9.231 HMDB0000033 305-84-0 388363 C00386 439224 Reference-342 Cholic acid Negative C24 H40 O5 408.28797 2.73 HMDB0000619 81-25-4 192176 C00695 221493 Reference-344 Choline Positive C5 H13 N O 103.09949 11.116 HMDB0000097 62-49-7 299 C00114 305 Reference-886 cis-Aconitic acid Negative C6 H6 O6 174.01641 10.834 HMDB0000072 585-84-2 558863 C00417 643757 Reference-1525 Citric acid Negative C6 H8 O7 192.02704 11.132 HMDB0000094 77-92-9 305 C00158 311 Reference-352 Citrulline Positive C6 H13 N3 O3 175.09545 9.421 HMDB0000904 372-75-8 9367 C00327 9750 Coumarin Positive C9 H6 O2 146.03651 7.667 HMDB0001218 91-64-5 13848793 C05851 323 Reference-356 Creatine Positive C4 H9 N3 O2 131.06922 8.648 HMDB0000064 57-00-1 566 C00300 586 Reference-357 Creatinine Positive C4 H7 N3 O 113.05879 4.143 HMDB0000562 60-27-5 568 C00791 588 Reference-13 Crotonic acid Negative C4 H6 O2 86.03684 10.831 Reference-2732 Cystathionine Positive C7 H14 N2 O4 S 222.06692 10.094 Reference-407 Cytidine Positive C9 H13 N3 O5 243.08495 6.757 HMDB0000089 65-46-3 5940 C00475 6175 Reference-364 D-(-)-Mannitol Negative C6 H14 O6 182.07909 7.914 Reference-1527 D-(-)-Quinic acid Negative C7 H12 O6 192.06347 7.295 Reference-367 D-(+)-Pipecolinic acid Positive C6 H11 N O2 129.07876 13.344 Reference-1782 D-2-Hydroxyglutaric acid Negative C5 H8 O5 148.03718 9.511 HMDB0000606 13095-47-1 388508 C01087 439391 Deoxyuridine Negative C9 H12 N2 O5 228.07468 3.197 HMDB0000012 951-78-0 13118 C00526 13712 D-Erythro-sphingosine 1-phosphate Positive C18 H38 N O5 P 379.24728 2.78 Reference-1213 D-Fructose Negative C6 H12 O6 180.06345 7.33 HMDB0000660 53188-23-1 388775 C02336 439709 D-Glucose/D-Galactose Negative C6 H12 O6 180.06342 8.507 D-Glyceraldehyde 3-phosphate Negative C3 H7 O6 P 169.99806 9.48 HMDB0001112 142-10-9 709 C00661 729 Diaminopimelic acid Positive C7 H14 N2 O4 190.09501 8.38 HMDB0001370 583-93-7 388416 C00666 439283 Reference-1184 Dimethylglycine Positive C4 H9 N O2 103.06318 6.728 HMDB0000092 1118-68-9 653 C01026 673 DL-4-Hydroxyphenyllactic acid Negative C9 H10 O4 182.05791 3.711 Reference-312 DL-Stachydrine Positive C7 H13 N O2 143.09448 5.19 Reference-837 DL-α-Aminocaprylic acid Positive C8 H17 N O2 159.12567 3.448 Reference-1794 Docosahexaenoic Acid Negative C22 H32 O2 328.24038 1.231 HMDB0002183 6217-54-5 393183 C06429 445580 Docosapentaenoic Acid Negative C22 H34 O2 330.256 1.228 Dodecanoic acid Negative C12 H24 O2 200.17768 1.301 HMDB0000638 143-07-7 3756 C02679 3893 D-Ribose 5-phosphate Negative C5 H11 O8 P 230.01919 9.416 HMDB0001548 3615-55-2 388313 C00117 439167 Reference-1222 D-Saccharic acid Negative C6 H10 O8 210.03768 10.441 Reference-1498 D-Sedoheptulose 7-phosphate Negative C7 H15 O10 P 290.04046 10.128 HMDB0001068 2646-35-7 17216052 C00281 22833559 Reference-1503 D-Sphingosine Negative C18 H37 N O2 299.28254 1.46 Reference-418 Eicosapentaenoic Acid Negative C20 H30 O2 302.22464 1.246 HMDB0001999 10417-94-4 393682 C06428 446284 Ferulic acid Negative C10 H10 O4 194.05788 2.793 Reference-421 Gamma-Aminobutyric acid Negative C4 H9 N O2 103.06338 8.945 HMDB0000112 56-12-2 116 C00334 119 Gluconic acid Negative C6 H12 O7 196.05834 8.494 HMDB0000625 526-95-4 10240 C00257 10690 Reference-1226 Glucosamine Positive C6 H13 N O5 179.07915 8.134 HMDB0001514 3416-24-8 388352 C00329 439213 Glucose 6-phosphate Negative C6 H13 O9 P 260.02979 10.48 HMDB0001401 56-73-5 5743 C00092 5958 Glycerol 3-phosphate Negative C3 H9 O6 P 172.01374 9.314 HMDB0000126 57-03-4 388308 C00093 439162 Reference-1489 Glycerophospho-N-palmitoyl ethanolamine Negative C21 H44 N O7 P 453.28614 1.637 Reference-2955 Glycine Positive C2 H5 N O2 75.03191 9.246 HMDB0000123 56-40-6 730 C00037 750 Glycyl-L-leucine Negative C8 H16 N2 O3 188.11615 7.443 Reference-430 Guanidineacetic acid Positive C3 H7 N3 O2 117.05368 9.361 Reference-434 Guanine Positive C5 H5 N5 O 151.04912 7.48 HMDB0000132 73-40-5 744 C00242 764 Reference-436 Guanosine Positive C10 H13 N5 O5 283.09066 7.487 HMDB0000133 118-00-3 6544 C00387 6802 Guanosine monophosphate Positive C10 H14 N5 O8 P 363.05672 10.344 HMDB0001397 85-32-5 6545 C00144 6804 Guvacoline Positive C7 H11 N O2 141.07884 2.949 Reference-6135 Hexanoylcarnitine Positive C13 H25 N O4 259.17768 2.861 HMDB0000705 6418-78-6 4932273 6426853 Reference-883 Hippuric acid Negative C9 H9 N O3 179.05826 2.715 HMDB0000714 495-69-2 451 C01586 464 Reference-439 Histamine Positive C5 H9 N3 111.07949 12.506 HMDB0000870 51-45-6 753 C00388 774 Reference-1350 Hypotaurine Negative C2 H7 N O2 S 109.01978 8.717 HMDB0000965 300-84-5 96959 C00519 107812 Reference-440 Hypoxanthine Positive C5 H4 N4 O 136.0383 4.978 HMDB0000157 68-94-0 768 C00262 790 Reference-441 Indole-3-lactic acid Negative C11 H11 N O3 205.07393 2.874 Reference-450 Indole-3-pyruvic acid Negative C11 H9 N O3 203.05841 2.742 Reference-448 Indoleacrylic acid Positive C11 H9 N O2 187.063 2.743 HMDB0000734 1204-06-4 10607876 15030923 Inosine Positive C10 H12 N4 O5 268.07998 6.185 HMDB0000195 58-63-9 5799 C00294 6021 Reference-1234 Inosinic acid Negative C10 H13 N4 O8 P 348.04741 9.675 HMDB0000175 131-99-7 8264 C00130 8582 Isoquinoline Positive C9 H7 N 129.05774 2.867 HMDB0034244 119-65-3 8098 C06323 8405 Autoprocessed-4078 Jasmonic acid Negative C12 H18 O3 210.1257 1.324 HMDB0032797 59366-47-1 4444606 C08491 5281166 Reference-457 L-Acetylcarnitine Positive C9 H17 N O4 203.1154 5.854 HMDB0000201 3040-38-8 21243783 C02571 1 L-Alanine Positive C3 H7 N O2 89.04757 8.622 HMDB0000161 56-41-7 5735 C00041 5950 L-Anserine Negative C10 H16 N4 O3 240.12234 8.262 Reference-1308 L-Arginine Positive C6 H14 N4 O2 174.11141 13.806 HMDB0000517 74-79-3 6082 C00062 6322 L-Ascorbic acid 2-sulfate Negative C6 H8 O9 S 255.98903 8.627 Reference-1310 L-Asparagine Negative C4 H8 N2 O3 132.05352 8.947 HMDB0000168 70-47-3 6031 C00152 6267 L-Aspartic acid Negative C4 H7 N O4 133.03753 9.226 HMDB0000191 56-84-8 5745 C00049 5960 Reference-462 L-Carnitine Positive C7 H15 N O3 161.10487 7.553 HMDB0000062 541-15-1 2006614 C00318 2724480 L-Cysteine-S-sulfate Positive C3 H7 N O5 S2 200.9762 9.872 Reference-465 L-Cystine Positive C6 H12 N2 O4 S2 240.02326 9.59 HMDB0000192 56-89-3 60997 C00491 67678 Reference-467 L-Ergothioneine Positive C9 H15 N3 O2 S 229.08796 8.574 Reference-907 L-Glutamic acid Positive C5 H9 N O4 147.05285 9.014 HMDB0000148 56-86-0 30572 C00025 33032 Reference-470 L-Glutamine Positive C5 H10 N2 O3 146.06888 8.893 HMDB0000641 56-85-9 5746 C00064 5961 Reference-1827 L-Glutathione (reduced) Positive C10 H17 N3 O6 S 307.08259 11.458 Reference-472 L-Glutathione oxidized Positive C20 H32 N6 O12 S2 612.15033 10.723 Reference-471 L-Glyceric acid Negative C3 H6 O4 106.0266 6.09 HMDB0006372 28305-26-2 4885497 6326776 L-Histidine Positive C6 H9 N3 O2 155.06925 8.686 HMDB0000177 71-00-1 6038 C00135 6274 Reference-473 Linoleic Acid Negative C18 H32 O2 280.24033 1.248 HMDB0000673 60-33-3 4444105 C01595 5280450 Reference-2706 L-Isoleucine Positive C6 H13 N O2 131.09444 6.221 HMDB0000172 73-32-5 6067 C00407 6306 Reference-2244 L-Kynurenine Positive C10 H12 N2 O3 208.0844 6.105 HMDB0000684 2922-83-0 141580 C00328 161166 Reference-478 L-Lactic acid Negative C3 H6 O3 90.03171 3.552 HMDB0000190 79-33-4 96860 C00186 107689 L-Leucine Positive C6 H13 N O2 131.09442 5.874 HMDB0000687 61-90-5 5880 C00123 6106 Reference-2244 L-Lysine Positive C6 H14 N2 O2 146.10533 13.347 HMDB0000182 56-87-1 5747 C00047 5962 Reference-3399 L-Methionine Negative C5 H11 N O2 S 149.05109 6.442 HMDB0000696 63-68-3 5907 C00073 6137 L-Phenylalanine Positive C9 H11 N O2 165.07873 5.111 HMDB0000159 63-91-2 5910 C00079 6140 Reference-8 L-Proline Positive C5 H9 N O2 115.06314 7.242 HMDB0000162 147-85-3 128566 C00148 145742 L-Serine Positive C3 H7 N O3 105.04249 9.24 HMDB0000187 56-45-1 5736 C00065 5951 Reference-480 L-Threonine Positive C4 H9 N O3 119.05811 8.285 HMDB0000167 72-19-5 6051 C00188 6288 Reference-1826 L-Tryptophan Positive C11 H12 N2 O2 204.08956 6.796 HMDB0000929 73-22-3 6066 C00078 6305 Reference-1830 L-Tyrosine Positive C9 H11 N O3 181.07361 7.643 HMDB0000158 60-18-4 5833 C00082 6057 Reference-2255 L-Valine Positive C5 H11 N O2 117.07876 7.064 HMDB0000883 72-18-4 6050 C00183 6287 Reference-2570 Malic acid Negative C4 H6 O5 134.0215 9.982 HMDB0000744 6915-15-7 510 C00711 525 Malonic acid Negative C3 H4 O4 104.01104 9.218 HMDB0000691 141-82-2 844 C00383 867 Reference-1319 Methionine sulfoxide Positive C5 H11 N O3 S 165.04575 7.703 HMDB0002005 62697-73-8 824 847 Reference-487 Methyl indole-3-acetate Negative C11 H11 N O2 189.07907 2.75 Reference-489 Methylimidazoleacetic acid Positive C6 H8 N2 O2 140.05832 3.892 HMDB0002820 2625-49-2 68319 C05828 75810 Reference-491 Mevalonic acid Negative C6 H12 O4 148.07351 2.705 HMDB0000227 150-97-0 436 C00418 449 Reference-1338 Myo-inositol Negative C6 H12 O6 180.06341 9.951 HMDB0000211 87-89-8 10239179 C00137 Myristic Acid Negative C14 H28 O2 228.20907 1.275 HMDB0000806 544-63-8 10539 C06424 11005 N6,N6,N6-Trimethyl-L-lysine Positive C9 H20 N2 O2 188.15219 12.046 HMDB0001325 19253-88-4 389120 C03793 440120 Reference-909 N6-Acetyl-L-lysine Positive C8 H16 N2 O3 188.11571 7.476 HMDB0000206 692-04-6 83801 C02727 92832 Reference-501 N-Acetyl-DL-tryptophan Negative C13 H14 N2 O3 246.10047 2.742 Reference-814 N-Acetylglutamic acid Negative C7 H11 N O5 189.06375 8.845 HMDB0001138 1188-37-0 180 C00624 185 N-Acetyl-L-alanine Negative C5 H9 N O3 131.05819 3.03 HMDB0000766 97-69-8 79449 88064 N-Acetyl-L-aspartic acid Negative C6 H9 N O5 175.04811 9.153 HMDB0000812 997-55-7 58576 C01042 65065 N-Acetyl-L-methionine Negative C7 H13 N O3 S 191.06168 2.656 HMDB0011745 65-82-7 5945 C02712 6180 Reference-1377 N-Acetyl-L-phenylalanine Negative C11 H13 N O3 207.08959 1.726 HMDB0000512 2018-61-3 67404 C03519 74839 Reference-314 N-Acetyl-L-tyrosine Negative C11 H13 N O4 223.08448 3.115 HMDB0000866 537-55-3 61606 C01657 68310 Reference-315 N-Acetylneuraminic acid Negative C11 H19 N O9 309.10618 7.963 HMDB0000230 131-48-6 392810 C19910 445063 Reference-1249 N-Acetylornithine Positive C7 H14 N2 O3 174.10023 7.893 HMDB0003357 6205-08-9 388369 C00437 439232 Reference-513 N-Benzylformamide Positive C8 H9 N O 135.06825 7.65 Reference-817 N-Glycolylneuraminic acid Negative C11 H19 N O10 325.10108 8.828 HMDB0000833 1113-83-3 110352 C03410 123802 Reference-1380 Nicotinamide Positive C6 H6 N2 O 122.04783 2.718 Reference-517 Nicotinamide 1-oxide Positive C6 H6 N2 O2 138.04276 3.738 Reference-912 N-Isovalerylglycine Negative C7 H13 N O3 159.08956 1.767 Reference-1382 N-α-Acetyl-L-asparagine Negative C6 H10 N2 O4 174.06405 6.723 Reference-1384 Oleamide Positive C18 H35 N O 281.27128 1.448 HMDB0002117 301-02-0 4446508 C19670 5283387 Reference-530 Oleic Acid Negative C18 H34 O2 282.25587 1.239 HMDB0000207 112-80-1 393217 C00712 445639 Reference-10 Oleoyl-L-α-lysophosphatidic acid Negative C21 H41 O7 P 436.2592 1.658 Reference-1474 Ornithine Positive C5 H12 N2 O2 132.08973 12.538 HMDB0000214 3184-13-2 6026 C00077 6262 Reference-531 Orotic acid Negative C5 H4 N2 O4 156.01711 4.465 HMDB0000226 65-86-1 942 C00295 967 Reference-532 Orotidine Negative C10 H12 N2 O8 288.05949 7.263 HMDB0000788 314-50-1 83729 C01103 92751 Reference-1346 Oxoglutaric acid Negative C5 H6 O5 146.02152 9.653 HMDB0000208 328-50-7 50 C00026 51 Palmitic Acid Negative C16 H32 O2 256.2404 1.254 HMDB0000220 57-10-3 960 C00249 985 Palmitoyl sphingomyelin Positive C39 H79 N2 O6 P 702.56561 1.409 HMDB0061712 Reference-4865 Palmitoylcarnitine Positive C23 H45 N O4 399.33418 1.639 Reference-2936 Pantothenic acid Negative C9 H17 N O5 219.11069 3.167 HMDB0000210 79-83-4 963 C00864 988 Reference-536 Pentadecanoic acid Negative C15 H30 O2 242.22477 1.266 HMDB0000826 1002-84-2 13249 C16537 13849 Reference-3102 Phenylacetylglycine Negative C10 H11 N O3 193.074 2.677 HMDB0000821 500-98-1 61452 C05598 68144 Reference-540 Phenyllactic acid Negative C9 H10 O3 166.063 1.749 HMDB0000779 828-01-3 3715 C01479 3848 Phosphoenolpyruvic acid Positive C3 H5 O6 P 167.98205 10.925 HMDB0000263 138-08-9 980 C00074 1005 Pipecolic acid Positive C6 H11 N O2 129.07883 7.033 HMDB0000070 535-75-1 826 C00408 849 Reference-548 Propionylcarnitine Positive C10 H19 N O4 217.131 4.556 HMDB0000824 17298-37-2 96904 C03017 107738 Reference-884 Pseudouridine Negative C9 H12 N2 O6 244.06955 6.85 HMDB0000767 1445-07-4 14319 C02067 15047 Reference-333 Pyroglutamic acid Negative C5 H7 N O3 129.0426 4.614 HMDB0000267 98-79-3 7127 C01879 7405 Pyruvic acid Negative C3 H4 O3 88.01609 2.789 HMDB0000243 127-17-3 1031 C00022 1060 Reference-1264 Quinolinic acid Negative C7 H5 N O4 167.02187 9.428 HMDB0000232 89-00-9 1037 C03722 1066 S-Adenosylhomocysteine Positive C14 H20 N6 O5 S 384.12017 8.115 HMDB0000939 979-92-0 388301 C00021 439155 Reference-592 S-Adenosylmethionine Positive C15 H22 N6 O5 S 398.13573 9.626 HMDB0001185 485-80-3 21169292 C00019 16757548 Reference-896 Skatole Positive C9 H9 N 131.0733 6.798 Reference-215 Stearidonic Acid Negative C18 H28 O2 276.20909 1.254 HMDB0006547 20290-75-9 4471933 C16300 5312508 Succinic acid Negative C4 H6 O4 118.02663 9.411 HMDB0000254 110-15-6 1078 C00042 1110 Sucrose Negative C12 H22 O11 342.11636 8.994 HMDB0000258 57-50-1 5768 C00089 5988 Reference-1469 Symmetric dimethylarginine Positive C8 H18 N4 O2 202.14273 11.758 HMDB0003334 30344-00-4 147942 169148 Taurine Negative C2 H7 N O3 S 125.01458 8.487 HMDB0000251 107-35-7 1091 C00245 1123 Reference-654 Tetradecanedioic acid Negative C14 H26 O4 258.18323 1.75 HMDB0000872 821-38-5 12630 C11002 13185 Reference-1652 Thiamine Positive C12 H16 N4 O S 264.10355 11.217 HMDB0000235 59-43-8 1098 C00378 1130 Reference-827 Thymidine Positive C10 H14 N2 O5 242.08935 2.768 HMDB0000273 50-89-5 5585 C00214 5789 Reference-1230 Thymine Negative C5 H6 N2 O2 126.04288 2.774 HMDB0000262 65-71-4 1103 C00178 1135 trans-Cinnamic acid Negative C9 H8 O2 148.05243 5.09 HMDB0000930 140-10-3 392447 C00423 444539 Reference-1403 Trigonelline Positive C7 H7 N O2 137.04749 6.388 HMDB0000875 535-83-1 5369 C01004 5570 Reference-806 Trimethylamine N-oxide Positive C3 H9 N O 75.06826 5.217 HMDB0000925 1184-78-7 1113 C01104 1145 Tropine Positive C8 H15 N O 141.11518 2.738 Reference-1275 Uracil Negative C4 H4 N2 O2 112.02726 3.215 HMDB0000300 66-22-8 1141 C00106 1174 Reference-2531 Uric acid Negative C5 H4 N4 O3 168.02829 7.514 HMDB0000289 69-93-2 1142 C00366 1175 Reference-753 Uridine Negative C9 H12 N2 O6 244.06953 4.699 HMDB0000296 58-96-8 5807 C00299 6029 Reference-1408 Uridine 5'-monophosphate Negative C9 H13 N2 O9 P 324.03611 9.384 HMDB0000288 58-97-9 5808 C00105 6030 Xanthine Negative C5 H4 N4 O2 152.03339 6.265 HMDB0000292 69-89-6 1151 C00385 1188 Reference-781 Xanthosine Negative C10 H12 N4 O6 284.07574 7.282 HMDB0000299 146-80-5 58484 C01762 64959 Reference-1429 β-D-Glucopyranuronic acid Negative C6 H10 O7 194.04267 9.611 Reference-1214 δ-Ribono-1,4-lactone Negative C5 H8 O5 148.03719 8.757 Reference-371 Υ-L-Glutamyl-L-glutamic acid Positive C10 H16 N2 O7 276.09493 10.469 Reference-1223 METABOLITES_END #END