#METABOLOMICS WORKBENCH agoldman_20220711_081754_mwtab.txt DATATRACK_ID:3337 STUDY_ID:ST002217 ANALYSIS_ID:AN003626 PROJECT_ID:PR001416
VERSION 1
CREATED_ON July 13, 2022, 6:01 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 1% choline supplementation or control diet using
ST:STUDY_TITLE high-resolution, 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-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 - QC-7 Treatment:n/a RAW_FILE_NAME=QC-7.raw
SUBJECT_SAMPLE_FACTORS - QC-8 Treatment:n/a RAW_FILE_NAME=QC-8.raw
SUBJECT_SAMPLE_FACTORS - QC-9 Treatment:n/a RAW_FILE_NAME=QC-9.raw
SUBJECT_SAMPLE_FACTORS - QC-10 Treatment:n/a RAW_FILE_NAME=QC-10.raw
SUBJECT_SAMPLE_FACTORS - QC-11 Treatment:n/a RAW_FILE_NAME=QC-11.raw
SUBJECT_SAMPLE_FACTORS - QC-12 Treatment:n/a RAW_FILE_NAME=QC-12.raw
SUBJECT_SAMPLE_FACTORS - QC-13 Treatment:n/a RAW_FILE_NAME=QC-13.raw
SUBJECT_SAMPLE_FACTORS - Control diet 1 Treatment:Control RAW_FILE_NAME=Control_1.raw
SUBJECT_SAMPLE_FACTORS - Control diet 2 Treatment:Control RAW_FILE_NAME=Control_2.raw
SUBJECT_SAMPLE_FACTORS - Control diet 3 Treatment:Control RAW_FILE_NAME=Control_3.raw
SUBJECT_SAMPLE_FACTORS - Control diet 4 Treatment:Control RAW_FILE_NAME=Control_4.raw
SUBJECT_SAMPLE_FACTORS - Control diet 5 Treatment:Control RAW_FILE_NAME=Control_5.raw
SUBJECT_SAMPLE_FACTORS - 1% Choline diet 1 Treatment:1% Choline RAW_FILE_NAME=Choline_1.raw
SUBJECT_SAMPLE_FACTORS - 1% Choline diet 2 Treatment:1% Choline RAW_FILE_NAME=Choline_2.raw
SUBJECT_SAMPLE_FACTORS - 1% Choline diet 3 Treatment:1% Choline RAW_FILE_NAME=Choline_3.raw
SUBJECT_SAMPLE_FACTORS - 1% Choline diet 4 Treatment:1% Choline RAW_FILE_NAME=Choline_4.raw
SUBJECT_SAMPLE_FACTORS - 1% Choline diet 5 Treatment:1% Choline RAW_FILE_NAME=Choline_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 provided with a 1% choline diet (Envigo Teklad Diets,
TR:TREATMENT_SUMMARY TD.130328) or ingredients matched normal chow control diet (Envigo Teklad Diets,
TR:TREATMENT_SUMMARY TD.00588).
#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 50-750 m/z in positive mode and 65-975 m/z in negative mode.
MS:MS_COMMENTS Data-dependent MS/MS scans were acquired for the top 10 highest intensity ions
MS:MS_COMMENTS at 15,000 resolution with an isolation width of 1.0 m/z and stepped normalized
MS:MS_COMMENTS collision energy of 20-40-60. Data analysis was performed using Compound
MS:MS_COMMENTS Discoverer 3.1 (ThermoFisher Scientific) with separate analyses for positive and
MS:MS_COMMENTS negative polarities. Retention time alignment used the adaptative curve model
MS:MS_COMMENTS with 0.3 min maximum shift, 5 ppm mass tolerance, and 3 S/N threshold. Peak
MS:MS_COMMENTS detection required less than 5 ppm mass error for extracted ion chromatograms
MS:MS_COMMENTS with a 100,000 minimum peak intensity. [M+H]+1 and [M-H]-1 adducts were
MS:MS_COMMENTS considered. Peaks were required to have a width at half height less than 1.0 min
MS:MS_COMMENTS and a minimum of 5 scans. Components that had only a monoisotopic peak and no
MS:MS_COMMENTS further isotopes were discarded. The maximum element count for isotope pattern
MS:MS_COMMENTS modeling was C90H190N10O20P3S5. Compounds were grouped across samples with 5 ppm
MS:MS_COMMENTS mass error and 0.2 min retention time shift. Peaks not detected initially in a
MS:MS_COMMENTS given sample were determined using the fill gaps algorithm with 5 ppm mass error
MS:MS_COMMENTS and 1.5 S/N threshold with real peak detection. The gap function uses a priority
MS:MS_COMMENTS system to determine missing values: 1) matching detected ions based on expected
MS:MS_COMMENTS m/z and retention time regardless of adduct assignment, 2) re-detecting peaks at
MS:MS_COMMENTS lower thresholds, 3) simulating peaks based on expected m/z, and 4) imputing
MS:MS_COMMENTS spectrum noise based on detection limit values. Compound quantifications were
MS:MS_COMMENTS corrected for instrument drift by QC areas using the cubic spline regression
MS:MS_COMMENTS model. Each compound was required to be detected in all QC runs with an RSD less
MS:MS_COMMENTS than 40%. Metabolites were identified by accurate mass (5 ppm mass error) and
MS:MS_COMMENTS retention time (0.3 min shift) using a database generated from pure standards or
MS:MS_COMMENTS by accurate mass and MS2 spectra using the mzCloud spectral database
MS:MS_COMMENTS (mzCloud.org), specifically the ‘Endogenous Metabolites’ and
MS:MS_COMMENTS ‘Steroids/Vitamins/Hormones’ compound classes, and selecting the best
MS:MS_COMMENTS matches with HighChem HighRes identity search match factors of 50 or greater.
MS:MS_COMMENTS Results were manually processed to remove entries with apparent peak
MS:MS_COMMENTS mis-integrations and correct commonly misannotated metabolites. Positive and
MS:MS_COMMENTS negative data sets of identified compounds were merged, and the preferred
MS:MS_COMMENTS polarity was selected for compounds identified in both polarities. For compounds
MS:MS_COMMENTS identified multiple times at different retention times, a single entry was
MS:MS_COMMENTS selected with priority given to standards database matches followed by greater
MS:MS_COMMENTS mzCloud match factors and peak areas.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS Normalized Peak Area
MS_METABOLITE_DATA_START
Samples QC-4 QC-5 QC-6 QC-7 QC-8 QC-9 QC-10 QC-11 QC-12 QC-13 Control diet 1 Control diet 2 Control diet 3 Control diet 4 Control diet 5 1% Choline diet 1 1% Choline diet 2 1% Choline diet 3 1% Choline diet 4 1% Choline diet 5
Factors Treatment:n/a Treatment:n/a Treatment:n/a Treatment:n/a Treatment:n/a 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:1% Choline Treatment:1% Choline Treatment:1% Choline Treatment:1% Choline Treatment:1% Choline
(-)-Caryophyllene oxide 7.86E+06 8.14E+06 8.12E+06 8.57E+06 7.43E+06 8.68E+06 8.20E+06 8.54E+06 7.36E+06 8.49E+06 1.08E+07 6.10E+06 1.11E+07 9.18E+06 7.97E+06 8.61E+06 6.03E+06 7.35E+06 7.97E+06 8.97E+06
(±)10(11)-EpDPA 1.09E+07 1.34E+07 1.45E+07 1.00E+07 1.23E+07 1.29E+07 1.24E+07 1.47E+07 1.25E+07 1.06E+07 5.64E+06 2.64E+06 1.85E+07 2.73E+06 3.41E+06 5.72E+06 2.24E+06 2.77E+06 2.81E+06 2.77E+06
(±)9-HpODE 2.43E+07 2.14E+07 1.73E+07 2.02E+07 2.30E+07 2.27E+07 1.82E+07 1.91E+07 2.27E+07 2.33E+07 3.08E+07 1.85E+07 3.66E+07 2.94E+07 2.11E+07 1.56E+07 2.12E+07 2.52E+07 1.82E+07 3.42E+07
(2R,5R,6R)-3-[(1E,3E)-hepta-1,3-dien-1-yl]-5,6-dihydroxy-2-(hydroxymethyl)cyclohexan-1-one 3.58E+07 3.75E+07 3.83E+07 3.53E+07 3.76E+07 3.50E+07 3.80E+07 3.77E+07 3.58E+07 3.65E+07 5.60E+07 5.02E+07 5.80E+07 5.45E+07 6.39E+07 4.71E+07 5.24E+07 5.85E+07 5.89E+07 5.38E+07
(9cis)-Retinal 2.10E+07 2.06E+07 1.99E+07 2.21E+07 2.12E+07 2.18E+07 1.94E+07 2.05E+07 2.19E+07 2.07E+07 6.40E+06 3.39E+06 2.49E+07 3.65E+06 2.75E+06 5.54E+06 1.76E+06 3.60E+06 5.36E+06 3.08E+06
?-Muricholic Acid 1.06E+08 9.70E+07 1.07E+08 9.19E+07 8.40E+07 9.64E+07 8.79E+07 1.00E+08 1.10E+08 9.82E+07 1.51E+08 5.76E+07 5.92E+07 7.13E+07 5.32E+07 6.40E+07 5.82E+07 4.46E+07 2.79E+07 6.78E+07
1,5-Anhydro-D-glucitol 3.15E+08 3.21E+08 3.09E+08 3.07E+08 3.25E+08 3.34E+08 3.13E+08 3.03E+08 3.42E+08 2.96E+08 1.99E+08 2.84E+08 2.12E+08 2.94E+08 3.39E+08 3.59E+08 2.97E+08 2.98E+08 3.03E+08 2.25E+08
1-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]ethan-1-one 3.16E+07 3.20E+07 3.36E+07 2.65E+07 3.43E+07 3.07E+07 3.02E+07 2.75E+07 3.45E+07 3.09E+07 5.05E+07 3.90E+07 4.46E+07 5.24E+07 3.45E+07 3.41E+07 3.77E+07 5.23E+07 4.50E+07 4.58E+07
11(E)-Eicosenoic Acid 8.09E+07 8.33E+07 7.69E+07 7.57E+07 8.74E+07 7.79E+07 8.52E+07 8.10E+07 8.49E+07 7.33E+07 6.72E+07 6.67E+07 8.84E+07 7.96E+07 1.11E+08 6.48E+07 5.71E+07 6.00E+07 7.44E+07 6.95E+07
11(Z),14(Z)-Eicosadienoic Acid 6.15E+07 7.16E+07 6.26E+07 5.95E+07 6.53E+07 7.04E+07 6.32E+07 6.77E+07 6.75E+07 6.09E+07 5.99E+07 5.04E+07 6.58E+07 6.11E+07 6.31E+07 5.59E+07 3.32E+07 3.78E+07 6.69E+07 5.94E+07
11,12-Epoxy-(5Z,8Z,11Z)-icosatrienoic acid 1.16E+08 1.17E+08 1.05E+08 1.14E+08 1.16E+08 1.06E+08 1.20E+08 1.17E+08 1.18E+08 1.06E+08 3.81E+07 3.42E+07 1.07E+08 3.56E+07 4.24E+07 4.89E+07 2.84E+07 3.63E+07 5.70E+07 3.54E+07
12-Hydroxydodecanoic acid 3.72E+07 3.79E+07 3.66E+07 3.21E+07 4.43E+07 3.95E+07 3.79E+07 3.71E+07 3.88E+07 3.36E+07 7.44E+07 3.55E+07 4.33E+07 2.80E+07 4.20E+07 3.78E+07 2.68E+07 3.43E+07 3.90E+07 4.75E+07
13-hydroxy-6-(1-hydroxyethyl)-12,14-dimethyl-3-methylidene-15-nonyl-9-(propan-2-yl)-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone 9.31E+06 1.03E+07 9.60E+06 9.89E+06 9.81E+06 9.21E+06 1.03E+07 1.02E+07 7.93E+06 1.11E+07 9.05E+06 6.59E+06 8.92E+06 1.21E+07 9.99E+06 6.74E+06 8.98E+06 1.05E+07 1.11E+07 9.41E+06
15-Deoxy-Δ12,14-prostaglandin A1 2.72E+07 2.75E+07 2.71E+07 2.92E+07 2.76E+07 2.87E+07 2.72E+07 2.86E+07 2.82E+07 2.66E+07 1.37E+07 9.09E+06 2.91E+07 9.35E+06 9.25E+06 1.04E+07 5.90E+06 1.04E+07 1.05E+07 7.37E+06
16-Hydroxyhexadecanoic acid 1.41E+09 1.49E+09 1.41E+09 1.33E+09 1.41E+09 1.47E+09 1.36E+09 1.52E+09 1.50E+09 1.32E+09 1.75E+09 1.15E+09 1.75E+09 1.55E+09 1.44E+09 1.31E+09 7.86E+08 1.09E+09 1.41E+09 1.33E+09
1-Methylhistidine 4.52E+08 4.52E+08 4.44E+08 4.22E+08 4.63E+08 4.27E+08 4.36E+08 4.42E+08 4.24E+08 4.75E+08 4.25E+08 4.48E+08 3.31E+08 4.14E+08 4.56E+08 4.39E+08 4.09E+08 3.82E+08 4.77E+08 5.86E+08
1-Methylnicotinamide 5.18E+07 5.16E+07 5.05E+07 5.14E+07 5.19E+07 5.00E+07 4.95E+07 5.37E+07 5.26E+07 5.01E+07 5.22E+06 7.84E+06 1.43E+07 1.13E+07 7.77E+06 8.88E+06 1.63E+07 3.85E+07 1.48E+07 2.43E+07
2,4-Dihydroxybenzoic acid 4.19E+07 3.64E+07 4.45E+07 3.76E+07 4.46E+07 4.01E+07 4.07E+07 4.19E+07 3.92E+07 3.92E+07 7.56E+07 4.21E+07 6.84E+07 5.68E+07 3.45E+07 2.13E+07 5.37E+07 4.16E+07 3.76E+07 1.92E+07
2,6-Di-tert-butyl-1,4-benzoquinone 3.33E+07 3.04E+07 3.09E+07 3.33E+07 2.98E+07 3.26E+07 3.16E+07 3.16E+07 3.12E+07 3.30E+07 4.81E+07 2.93E+07 3.59E+07 3.86E+07 3.54E+07 3.47E+07 3.13E+07 4.21E+07 3.58E+07 3.36E+07
2/3-hydroxybutyrate_1 3.58E+08 6.74E+08 7.28E+08 5.98E+08 3.34E+08 5.86E+08 6.38E+08 5.92E+08 6.00E+08 4.82E+08 3.68E+08 8.44E+08 7.51E+08 7.76E+08 6.75E+08 6.26E+08 3.35E+08 8.38E+08 5.98E+08 6.73E+08
2/3-hydroxybutyrate_2 9.96E+07 1.55E+08 1.12E+08 1.04E+08 1.44E+08 1.16E+08 1.11E+08 1.09E+08 1.11E+08 1.41E+08 1.31E+08 1.53E+08 1.20E+08 1.33E+08 9.63E+07 1.02E+08 5.91E+07 1.50E+08 1.06E+08 1.05E+08
3-Furoic acid 1.55E+08 9.10E+07 1.44E+08 1.29E+08 1.17E+08 1.26E+08 1.55E+08 1.17E+08 1.22E+08 1.27E+08 1.52E+08 1.32E+08 1.47E+08 1.33E+08 1.13E+08 1.48E+08 1.07E+08 1.20E+08 9.89E+07 1.36E+08
3-Hydroxydecanoic acid 3.26E+07 3.66E+07 3.59E+07 3.43E+07 3.34E+07 3.49E+07 3.75E+07 3.60E+07 3.33E+07 3.42E+07 3.88E+07 2.97E+07 4.50E+07 3.29E+07 3.82E+07 2.91E+07 2.95E+07 3.18E+07 3.61E+07 3.26E+07
3-Indoxyl sulphate 1.36E+09 1.26E+09 1.39E+09 1.36E+09 1.21E+09 1.34E+09 1.27E+09 1.39E+09 1.25E+09 1.40E+09 8.98E+08 7.71E+08 2.20E+09 1.90E+09 1.78E+09 1.49E+09 1.47E+09 1.24E+09 1.22E+09 1.58E+09
3-methylphenylacetic acid 2.83E+07 2.64E+07 2.90E+07 2.61E+07 2.71E+07 2.37E+07 2.63E+07 2.84E+07 2.75E+07 2.76E+07 1.14E+08 4.49E+07 6.32E+07 5.42E+07 2.84E+07 2.01E+07 4.48E+07 6.09E+07 3.48E+07 1.30E+07
3-Phosphoglyceric acid 8.52E+06 9.06E+06 8.87E+06 7.28E+06 7.20E+06 8.47E+06 8.00E+06 8.78E+06 8.86E+06 8.56E+06 7.08E+06 2.91E+06 1.19E+07 3.38E+06 1.45E+06 9.41E+06 2.14E+06 7.92E+06 5.40E+06 1.81E+06
3-Pyridinol 2.45E+08 2.43E+08 2.32E+08 2.41E+08 2.47E+08 2.36E+08 2.43E+08 2.42E+08 2.36E+08 2.46E+08 1.90E+08 2.33E+08 2.55E+08 2.61E+08 2.48E+08 2.15E+08 2.63E+08 2.55E+08 1.87E+08 2.63E+08
3-Ureidopropionic acid 3.37E+08 3.22E+08 3.08E+08 3.04E+08 3.14E+08 3.14E+08 3.28E+08 3.13E+08 3.18E+08 3.28E+08 5.05E+08 6.68E+08 4.74E+08 5.04E+08 3.94E+08 4.25E+08 2.98E+08 5.02E+08 2.77E+08 1.02E+09
4-{[5-(7-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)-3-methylpentyl]oxy}-4-oxobutanoic acid 1.04E+07 1.16E+07 1.22E+07 1.20E+07 1.12E+07 1.25E+07 1.01E+07 1.31E+07 1.10E+07 1.15E+07 1.55E+07 1.06E+07 1.30E+07 1.01E+07 1.07E+07 9.67E+06 7.70E+06 8.48E+06 1.05E+07 6.90E+06
4-Guanidinobutyric acid 6.86E+07 6.47E+07 6.66E+07 7.99E+07 6.35E+07 6.59E+07 6.82E+07 7.23E+07 6.92E+07 6.68E+07 6.75E+07 6.19E+07 1.20E+08 5.53E+07 5.28E+07 2.03E+07 1.57E+08 7.84E+07 6.27E+07 5.19E+07
4-Hydroxyindole 1.65E+08 1.99E+08 1.88E+08 1.60E+08 1.65E+08 1.81E+08 1.91E+08 1.88E+08 1.78E+08 1.71E+08 1.16E+08 2.83E+08 2.37E+08 2.75E+08 2.61E+08 1.74E+08 1.83E+08 1.87E+08 1.49E+08 2.15E+08
4-Hydroxyproline 6.82E+08 6.87E+08 7.59E+08 6.77E+08 7.08E+08 5.85E+08 7.45E+08 7.06E+08 7.14E+08 6.56E+08 7.47E+08 5.62E+08 5.37E+08 5.66E+08 6.96E+08 7.09E+08 6.36E+08 5.33E+08 6.23E+08 7.36E+08
4-Oxoproline 3.00E+08 3.50E+08 3.60E+08 3.02E+08 3.77E+08 5.24E+08 2.97E+08 3.26E+08 2.82E+08 3.81E+08 2.48E+08 2.83E+08 3.64E+08 2.51E+08 1.83E+08 3.26E+08 1.62E+08 2.47E+08 2.78E+08 3.02E+08
5-Hydroxyindole-3-acetic acid 3.87E+08 3.87E+08 3.83E+08 3.75E+08 3.79E+08 3.71E+08 3.89E+08 3.88E+08 3.77E+08 3.87E+08 5.05E+08 3.46E+08 2.02E+08 3.41E+08 4.34E+08 6.10E+08 4.45E+08 2.09E+08 4.19E+08 5.83E+08
6-Methylquinoline 1.19E+08 1.12E+08 1.17E+08 1.15E+08 1.09E+08 1.18E+08 1.17E+08 1.11E+08 1.19E+08 1.15E+08 9.52E+07 1.29E+08 1.17E+08 1.37E+08 1.44E+08 1.03E+08 1.53E+08 1.24E+08 1.24E+08 1.14E+08
7-Methylguanine 5.67E+07 5.41E+07 5.28E+07 5.46E+07 5.20E+07 4.94E+07 5.47E+07 5.35E+07 5.76E+07 5.31E+07 6.02E+07 6.19E+07 5.09E+07 6.34E+07 5.36E+07 5.21E+07 4.25E+07 4.00E+07 4.99E+07 5.95E+07
8-Hydroxyquinoline 2.15E+08 2.18E+08 2.19E+08 2.12E+08 2.11E+08 2.15E+08 2.23E+08 2.07E+08 2.20E+08 2.14E+08 1.85E+08 2.30E+08 2.14E+08 2.46E+08 2.50E+08 1.90E+08 2.78E+08 2.33E+08 2.36E+08 2.12E+08
8Z,11Z,14Z-Eicosatrienoic acid 8.67E+07 8.51E+07 7.92E+07 7.80E+07 8.28E+07 7.78E+07 8.48E+07 8.54E+07 8.29E+07 8.26E+07 5.94E+07 6.64E+07 6.63E+07 7.46E+07 9.97E+07 6.79E+07 5.56E+07 6.12E+07 1.04E+08 8.09E+07
9-Oxo-ODE 3.54E+07 4.66E+07 4.20E+07 3.97E+07 3.71E+07 4.35E+07 3.84E+07 3.92E+07 4.13E+07 4.24E+07 5.68E+07 3.05E+07 6.22E+07 4.39E+07 4.68E+07 3.95E+07 3.50E+07 4.45E+07 4.48E+07 4.25E+07
Acetylglycine 3.24E+07 3.22E+07 3.37E+07 2.99E+07 3.03E+07 3.05E+07 3.16E+07 3.06E+07 3.31E+07 3.23E+07 2.96E+07 3.74E+07 2.27E+07 3.16E+07 3.12E+07 2.51E+07 1.55E+07 2.26E+07 2.03E+07 2.93E+07
Acrylic acid 2.43E+08 1.41E+08 3.04E+08 2.62E+08 2.00E+08 1.60E+08 2.89E+08 3.01E+08 1.75E+08 2.00E+08 2.51E+08 1.59E+08 2.02E+08 1.97E+08 2.93E+08 3.29E+08 1.70E+08 2.32E+08 3.08E+08 3.44E+08
Adenine 1.49E+08 1.44E+08 1.52E+08 1.59E+08 1.46E+08 1.51E+08 1.57E+08 1.51E+08 1.52E+08 1.43E+08 1.24E+07 1.28E+08 1.32E+07 9.49E+07 8.53E+07 2.87E+07 1.15E+08 1.33E+08 7.27E+07 5.49E+06
Adenosine 6.22E+08 6.18E+08 6.27E+08 6.10E+08 6.08E+08 6.30E+08 6.16E+08 6.22E+08 6.34E+08 6.06E+08 1.48E+07 6.72E+08 2.13E+07 5.22E+08 4.82E+08 7.11E+07 6.18E+08 6.06E+08 2.33E+08 1.30E+07
Adenosine monophosphate 1.41E+07 1.56E+07 1.42E+07 1.62E+07 1.47E+07 1.47E+07 1.48E+07 1.33E+07 1.46E+07 1.63E+07 1.18E+06 1.27E+06 1.25E+06 1.31E+06 1.32E+06 1.23E+06 1.28E+06 1.29E+06 1.29E+06 1.35E+06
Allantoin 2.16E+08 2.25E+08 2.14E+08 2.06E+08 2.12E+08 2.11E+08 2.15E+08 2.10E+08 2.09E+08 2.29E+08 2.01E+08 2.70E+08 1.85E+08 2.88E+08 2.34E+08 2.61E+08 1.77E+08 2.20E+08 2.01E+08 3.01E+08
Aminoadipic acid 2.61E+08 2.66E+08 2.61E+08 2.57E+08 2.58E+08 2.69E+08 2.67E+08 2.64E+08 2.62E+08 2.59E+08 2.27E+08 2.58E+08 2.68E+08 3.09E+08 3.19E+08 2.71E+08 2.68E+08 2.64E+08 2.71E+08 2.95E+08
Arachidonic acid 4.27E+08 4.62E+08 4.89E+08 4.15E+08 4.87E+08 4.78E+08 4.64E+08 4.64E+08 4.53E+08 4.29E+08 4.19E+08 4.38E+08 4.70E+08 4.08E+08 4.67E+08 4.34E+08 3.44E+08 3.76E+08 4.82E+08 4.06E+08
Argininosuccinic acid 1.92E+07 2.06E+07 2.06E+07 1.88E+07 1.98E+07 2.02E+07 2.00E+07 1.98E+07 2.03E+07 1.94E+07 2.41E+07 3.35E+07 2.21E+07 2.53E+07 2.35E+07 2.72E+07 1.67E+07 1.74E+07 1.92E+07 2.44E+07
Betaine 3.02E+10 2.90E+10 2.99E+10 2.97E+10 3.16E+10 2.88E+10 3.00E+10 3.11E+10 2.99E+10 2.88E+10 2.29E+10 1.50E+10 1.28E+10 1.68E+10 1.18E+10 2.39E+10 3.11E+10 2.41E+10 2.16E+10 1.85E+10
Biotin 3.34E+06 2.59E+06 3.25E+06 2.96E+06 2.28E+06 3.01E+06 2.95E+06 2.90E+06 3.07E+06 3.06E+06 1.92E+06 3.84E+06 3.77E+06 4.68E+06 2.92E+06 2.94E+06 1.12E+06 3.16E+06 2.16E+06 8.81E+06
Carnosine 2.89E+07 2.83E+07 2.96E+07 2.63E+07 2.90E+07 2.97E+07 2.68E+07 2.77E+07 3.05E+07 2.76E+07 2.98E+07 3.92E+07 3.03E+07 2.46E+07 4.37E+07 4.29E+07 2.48E+07 3.33E+07 2.54E+07 3.47E+07
Choline 3.08E+09 3.15E+09 3.08E+09 2.96E+09 2.98E+09 3.05E+09 3.09E+09 3.08E+09 3.06E+09 3.09E+09 2.38E+09 2.11E+09 2.34E+09 1.78E+09 1.84E+09 1.86E+09 3.45E+09 2.51E+09 2.89E+09 2.61E+09
Ciprostene 1.00E+07 1.01E+07 9.88E+06 9.95E+06 1.03E+07 9.83E+06 1.02E+07 9.01E+06 1.03E+07 1.02E+07 1.36E+07 8.36E+06 8.59E+06 9.47E+06 9.15E+06 9.65E+06 6.57E+06 1.01E+07 8.03E+06 8.84E+06
cis-5,8,11,14,17-Eicosapentaenoic acid 3.48E+07 4.01E+07 3.83E+07 3.43E+07 3.84E+07 4.14E+07 3.93E+07 4.13E+07 3.78E+07 3.29E+07 2.18E+07 2.72E+07 3.07E+07 2.96E+07 3.93E+07 3.58E+07 2.58E+07 2.95E+07 4.69E+07 3.48E+07
cis-Aconitic acid 9.75E+07 1.01E+08 9.80E+07 9.98E+07 9.64E+07 1.02E+08 9.45E+07 1.01E+08 1.03E+08 9.65E+07 9.73E+07 8.28E+07 1.02E+08 1.03E+08 8.64E+07 9.22E+07 6.53E+07 7.09E+07 8.82E+07 8.68E+07
Citraconic Acid 7.86E+06 6.47E+06 6.45E+06 6.18E+06 4.83E+06 6.14E+06 5.33E+06 6.11E+06 7.20E+06 7.42E+06 6.96E+06 7.40E+06 6.58E+06 7.01E+06 5.45E+06 5.07E+06 7.73E+06 4.44E+06 6.20E+06 5.36E+06
Citric acid 3.62E+09 2.67E+09 3.01E+09 2.83E+09 2.76E+09 3.01E+09 2.98E+09 3.04E+09 3.13E+09 3.13E+09 3.30E+09 2.61E+09 3.65E+09 3.29E+09 2.72E+09 2.74E+09 2.40E+09 2.34E+09 2.61E+09 2.79E+09
Citrulline 6.05E+09 6.14E+09 5.71E+09 6.15E+09 6.18E+09 6.00E+09 5.96E+09 6.01E+09 6.10E+09 6.03E+09 4.92E+09 6.14E+09 6.42E+09 6.45E+09 6.21E+09 5.59E+09 6.67E+09 6.49E+09 4.73E+09 6.80E+09
Corticosterone 3.69E+07 3.96E+07 3.62E+07 4.67E+07 3.76E+07 3.94E+07 3.63E+07 3.89E+07 3.80E+07 4.17E+07 3.96E+07 4.32E+07 3.20E+07 5.68E+07 3.62E+07 3.03E+07 2.44E+07 8.43E+07 4.10E+07 5.27E+07
Coumarin 4.36E+07 4.38E+07 4.75E+07 4.52E+07 4.56E+07 4.09E+07 4.31E+07 4.56E+07 4.36E+07 4.59E+07 6.88E+07 5.50E+07 4.97E+07 5.12E+07 5.59E+07 4.82E+07 6.14E+07 5.11E+07 4.32E+07 4.83E+07
Creatine 2.88E+10 2.81E+10 2.85E+10 2.76E+10 2.73E+10 2.90E+10 2.76E+10 2.87E+10 2.86E+10 2.83E+10 2.43E+10 2.63E+10 2.54E+10 2.00E+10 2.23E+10 2.98E+10 2.09E+10 2.70E+10 2.67E+10 2.26E+10
Creatinine 3.25E+09 3.36E+09 3.25E+09 3.29E+09 3.12E+09 3.18E+09 3.30E+09 3.25E+09 3.30E+09 3.29E+09 3.76E+09 4.05E+09 3.24E+09 3.66E+09 3.59E+09 3.42E+09 2.97E+09 3.06E+09 3.46E+09 3.41E+09
Crotonic acid 3.31E+07 3.18E+07 4.00E+07 3.06E+07 3.04E+07 3.86E+07 3.40E+07 3.22E+07 3.68E+07 3.03E+07 3.05E+07 3.59E+07 3.32E+07 4.09E+07 5.16E+07 3.34E+07 4.97E+07 4.05E+07 4.03E+07 5.31E+07
Cystathionine 1.18E+07 1.12E+07 1.24E+07 1.19E+07 1.20E+07 1.22E+07 1.24E+07 1.30E+07 1.10E+07 1.14E+07 1.72E+07 4.77E+07 6.95E+06 3.24E+07 1.38E+07 2.13E+07 1.22E+07 1.51E+07 1.25E+07 1.37E+07
Cytidine 2.20E+08 2.23E+08 2.24E+08 2.24E+08 2.18E+08 2.24E+08 2.26E+08 2.19E+08 2.31E+08 2.14E+08 2.46E+08 2.02E+08 1.95E+08 1.59E+08 1.56E+08 2.04E+08 1.61E+08 1.97E+08 2.20E+08 1.94E+08
Cytosine 3.54E+08 2.90E+08 2.89E+08 2.91E+08 3.44E+08 3.15E+08 2.93E+08 3.37E+08 2.81E+08 3.37E+08 4.18E+08 3.81E+08 2.58E+08 4.04E+08 2.85E+08 3.94E+08 2.74E+08 2.94E+08 3.59E+08 3.25E+08
D-2-Hydroxyglutaric acid 1.21E+08 1.13E+08 1.13E+08 1.13E+08 1.17E+08 1.13E+08 1.15E+08 1.13E+08 1.19E+08 1.15E+08 1.37E+08 1.11E+08 1.35E+08 1.38E+08 1.43E+08 1.06E+08 8.31E+07 1.05E+08 1.05E+08 1.24E+08
Deoxycholic Acid 2.89E+07 3.03E+07 3.20E+07 2.90E+07 2.97E+07 2.71E+07 2.62E+07 3.16E+07 3.01E+07 3.07E+07 8.91E+07 2.78E+07 5.41E+07 5.13E+07 3.82E+07 4.21E+07 3.18E+07 2.32E+07 1.82E+07 3.12E+07
Deoxyuridine 1.30E+07 1.33E+07 1.41E+07 1.22E+07 1.33E+07 1.34E+07 1.36E+07 1.41E+07 1.34E+07 1.22E+07 1.95E+07 1.67E+07 1.10E+07 1.80E+07 1.23E+07 2.12E+07 1.37E+07 1.46E+07 1.71E+07 1.72E+07
D-Glucose 3.48E+08 3.43E+08 6.06E+08 4.80E+08 2.03E+08 2.93E+08 4.65E+08 2.54E+08 5.21E+08 3.54E+08 3.03E+08 3.85E+08 4.17E+08 2.80E+08 3.67E+08 2.79E+08 4.31E+08 3.14E+08 3.08E+08 7.35E+08
D-Glyceraldehyde 3-phosphate 5.69E+06 6.57E+06 6.10E+06 6.31E+06 5.79E+06 6.87E+06 6.51E+06 6.44E+06 6.32E+06 5.60E+06 3.13E+06 3.99E+06 5.85E+06 1.88E+06 1.77E+06 6.32E+06 2.58E+06 5.21E+06 9.31E+06 1.85E+06
Diaminopimelic acid 3.14E+06 3.37E+06 3.42E+06 3.12E+06 3.34E+06 3.70E+06 3.32E+06 3.57E+06 3.11E+06 3.21E+06 1.40E+06 9.21E+06 5.92E+06 9.18E+06 5.44E+06 3.84E+06 1.57E+06 4.85E+06 2.83E+06 1.20E+07
Dimethylglycine 2.59E+09 3.31E+09 3.48E+09 2.93E+09 2.78E+09 2.67E+09 3.40E+09 2.67E+09 2.94E+09 3.15E+09 2.12E+09 1.71E+09 1.54E+09 2.28E+09 1.22E+09 2.70E+09 3.19E+09 2.64E+09 2.61E+09 3.22E+09
DL-4-Hydroxyphenyllactic acid 5.13E+07 5.16E+07 4.52E+07 4.95E+07 4.72E+07 3.94E+07 5.52E+07 5.43E+07 4.10E+07 5.43E+07 9.52E+07 7.34E+07 4.35E+07 4.85E+07 4.48E+07 4.83E+07 6.49E+07 4.75E+07 5.23E+07 5.82E+07
DL-Stachydrine 9.92E+08 9.10E+08 9.29E+08 9.46E+08 8.48E+08 9.36E+08 9.30E+08 8.62E+08 8.95E+08 1.04E+09 7.46E+08 7.23E+08 7.55E+08 8.28E+08 6.08E+08 7.34E+08 9.66E+08 7.68E+08 6.97E+08 6.30E+08
DL-α-Aminocaprylic acid 5.21E+07 4.25E+07 4.12E+07 4.61E+07 4.83E+07 4.29E+07 5.12E+07 4.83E+07 4.24E+07 4.63E+07 4.70E+07 5.12E+07 3.90E+07 4.18E+07 3.00E+07 2.03E+07 5.29E+07 2.71E+07 3.36E+07 2.58E+07
D-Mannose 1.85E+08 1.96E+08 1.49E+08 1.83E+08 2.05E+08 1.81E+08 1.83E+08 1.81E+08 1.83E+08 1.83E+08 2.56E+08 2.05E+08 1.93E+08 1.77E+08 2.12E+08 2.04E+08 1.44E+08 1.84E+08 1.73E+08 2.19E+08
Docosahexaenoic acid 4.19E+08 4.69E+08 4.54E+08 4.22E+08 4.50E+08 4.77E+08 4.49E+08 4.60E+08 4.42E+08 4.29E+08 3.87E+08 3.95E+08 3.58E+08 3.91E+08 4.38E+08 4.20E+08 2.49E+08 3.01E+08 4.56E+08 3.85E+08
D-Ribose 5-phosphate 1.54E+07 1.46E+07 1.57E+07 1.95E+07 2.09E+07 1.97E+07 1.76E+07 1.70E+07 1.53E+07 1.45E+07 1.55E+07 1.35E+07 2.42E+07 7.83E+06 5.44E+06 2.25E+07 7.33E+06 2.32E+07 1.92E+07 3.43E+06
Ethyl myristate 6.99E+09 7.00E+09 7.06E+09 6.59E+09 7.05E+09 6.92E+09 6.92E+09 7.25E+09 6.98E+09 6.77E+09 7.07E+09 5.32E+09 7.86E+09 6.46E+09 7.02E+09 6.12E+09 4.78E+09 5.49E+09 6.42E+09 6.45E+09
Glucosamine 6.65E+07 6.98E+07 5.96E+07 7.22E+07 6.81E+07 6.95E+07 7.46E+07 6.12E+07 6.96E+07 6.47E+07 1.06E+08 7.29E+07 7.18E+07 5.89E+07 9.85E+07 6.61E+07 7.34E+07 6.35E+07 7.53E+07 8.29E+07
Glucose 1-phosphate 6.08E+06 6.11E+06 6.07E+06 7.02E+06 6.37E+06 5.67E+06 5.80E+06 6.38E+06 6.34E+06 6.28E+06 4.00E+06 5.03E+06 5.37E+06 2.38E+06 3.52E+06 8.06E+06 3.57E+06 5.66E+06 6.02E+06 4.50E+06
Glucose 6-phosphate 1.90E+07 1.86E+07 2.07E+07 2.08E+07 2.06E+07 2.18E+07 1.81E+07 1.99E+07 1.92E+07 2.00E+07 1.28E+07 1.70E+07 1.58E+07 7.37E+06 1.06E+07 2.71E+07 1.04E+07 2.25E+07 2.29E+07 1.42E+07
Glutathione 2.46E+07 2.67E+07 2.35E+07 2.13E+07 2.14E+07 2.81E+07 2.49E+07 2.70E+07 2.49E+07 2.25E+07 2.22E+07 2.01E+07 2.22E+07 1.73E+07 2.06E+07 2.01E+07 1.98E+07 1.94E+07 3.50E+07 1.85E+07
Glycerol 1.71E+08 1.64E+08 1.63E+08 1.75E+08 1.70E+08 1.72E+08 1.66E+08 1.71E+08 1.66E+08 1.69E+08 2.23E+08 1.46E+08 2.21E+08 2.21E+08 1.89E+08 1.31E+08 1.41E+08 1.50E+08 2.04E+08 1.77E+08
Glycerol 3-phosphate 5.52E+07 5.76E+07 6.05E+07 6.43E+07 5.38E+07 6.45E+07 6.25E+07 5.60E+07 5.62E+07 5.92E+07 4.66E+07 4.40E+07 5.89E+07 4.26E+07 4.47E+07 5.37E+07 4.28E+07 5.56E+07 5.16E+07 4.68E+07
Glycerophospho-N-palmitoyl ethanolamine 1.95E+07 2.05E+07 2.22E+07 2.37E+07 2.21E+07 1.86E+07 2.02E+07 2.10E+07 2.01E+07 2.22E+07 1.47E+07 1.81E+07 2.49E+07 2.32E+07 2.60E+07 2.18E+07 2.58E+07 2.28E+07 2.29E+07 2.42E+07
Glycine 1.94E+08 2.05E+08 1.96E+08 1.98E+08 2.00E+08 1.98E+08 2.04E+08 1.92E+08 2.02E+08 1.97E+08 2.31E+08 2.09E+08 1.80E+08 1.87E+08 2.16E+08 1.91E+08 1.71E+08 1.62E+08 1.60E+08 1.73E+08
Guanidinoethyl sulfonate 5.71E+06 5.86E+06 5.67E+06 5.49E+06 5.64E+06 6.18E+06 5.77E+06 6.14E+06 5.46E+06 5.70E+06 4.45E+06 5.84E+06 5.11E+06 3.54E+06 4.71E+06 5.71E+06 5.27E+06 5.65E+06 5.96E+06 4.15E+06
Guanine 2.04E+07 2.11E+07 1.93E+07 2.20E+07 2.27E+07 2.24E+07 2.00E+07 2.16E+07 2.14E+07 2.00E+07 9.32E+05 2.60E+07 9.58E+06 1.97E+06 1.48E+06 5.56E+06 2.19E+06 4.46E+07 3.62E+07 8.03E+05
Guanosine 2.24E+07 2.20E+07 2.21E+07 2.33E+07 2.31E+07 2.36E+07 2.30E+07 2.42E+07 2.09E+07 2.23E+07 1.76E+06 2.40E+07 9.78E+06 2.74E+06 2.48E+06 5.77E+06 3.11E+06 4.74E+07 3.87E+07 1.62E+06
Guanosine monophosphate 4.08E+06 3.22E+06 4.39E+06 2.89E+06 3.16E+06 3.29E+06 3.81E+06 4.00E+06 3.69E+06 3.39E+06 1.49E+06 1.71E+06 1.44E+06 1.36E+06 1.31E+06 1.44E+06 1.44E+06 1.67E+06 2.26E+06 1.35E+06
Hexanoic acid 1.72E+07 1.87E+07 2.03E+07 1.88E+07 2.11E+07 1.76E+07 2.17E+07 1.70E+07 1.90E+07 1.75E+07 1.21E+07 1.25E+07 1.32E+07 1.15E+07 9.20E+06 1.03E+07 1.26E+07 1.14E+06 1.17E+07 1.21E+07
Hexanoylcarnitine 1.07E+09 1.09E+09 1.07E+09 1.07E+09 1.03E+09 1.00E+09 1.06E+09 1.09E+09 1.05E+09 1.10E+09 5.82E+07 3.18E+07 3.85E+07 3.11E+07 3.74E+07 3.28E+07 3.53E+07 3.63E+07 4.09E+07 4.70E+07
Hippuric acid 1.10E+08 2.16E+08 1.14E+08 1.30E+08 1.17E+08 1.17E+08 1.39E+08 1.67E+08 1.57E+08 1.44E+08 9.42E+07 2.29E+08 2.93E+08 3.14E+08 5.34E+08 5.30E+07 1.88E+08 2.36E+08 1.62E+08 9.81E+07
Histamine 2.68E+07 2.21E+07 2.00E+07 2.17E+07 1.66E+07 2.66E+07 1.96E+07 1.91E+07 3.12E+07 2.04E+07 1.18E+07 1.19E+07 5.41E+07 2.63E+07 2.11E+07 2.16E+07 4.70E+06 1.94E+07 1.56E+07 1.03E+07
Hydroxyisocaproic acid 6.29E+07 6.96E+07 6.70E+07 6.51E+07 6.95E+07 6.45E+07 6.58E+07 6.48E+07 7.08E+07 6.27E+07 1.94E+07 4.41E+07 5.33E+07 3.98E+07 3.09E+07 2.28E+07 3.60E+07 2.92E+07 2.57E+07 2.92E+07
Hypoxanthine 1.06E+09 1.06E+09 9.85E+08 1.04E+09 1.06E+09 9.93E+08 9.93E+08 1.01E+09 1.06E+09 1.08E+09 6.42E+08 6.59E+08 1.59E+09 4.34E+08 2.09E+08 6.18E+08 3.12E+08 1.37E+09 1.58E+09 2.36E+06
Indole-3-lactic acid 7.76E+07 7.98E+07 7.82E+07 7.33E+07 7.33E+07 7.29E+07 6.84E+07 8.49E+07 7.39E+07 8.20E+07 5.91E+07 8.51E+07 7.90E+07 7.72E+07 9.36E+07 5.06E+07 8.85E+07 7.68E+07 6.91E+07 6.55E+07
Inosine 4.85E+08 4.57E+08 4.85E+08 4.45E+08 4.45E+08 4.52E+08 4.56E+08 4.83E+08 4.64E+08 4.74E+08 1.40E+08 4.40E+08 4.23E+08 2.91E+08 1.98E+08 2.75E+08 2.17E+08 7.28E+08 8.46E+08 2.90E+06
Inosinic acid 1.79E+06 1.74E+06 1.95E+06 1.61E+06 1.78E+06 2.14E+06 1.88E+06 1.62E+06 1.94E+06 1.61E+06 2.62E+05 4.12E+05 2.73E+05 2.85E+05 3.06E+05 2.52E+05 2.58E+05 4.31E+05 3.18E+05 2.64E+05
Isoquinoline 2.20E+07 1.76E+07 2.85E+07 1.96E+07 1.92E+07 1.84E+07 1.92E+07 1.98E+07 2.18E+07 2.33E+07 1.64E+07 2.82E+07 1.18E+07 3.46E+07 4.94E+07 1.49E+07 3.23E+07 2.35E+07 2.26E+07 2.81E+07
L-Acetylcarnitine 1.27E+10 1.28E+10 1.21E+10 1.22E+10 1.20E+10 1.21E+10 1.30E+10 1.31E+10 1.21E+10 1.25E+10 1.41E+10 9.18E+09 1.06E+10 1.03E+10 1.09E+10 1.07E+10 1.08E+10 1.25E+10 1.42E+10 1.21E+10
L-Alanine 1.60E+09 1.66E+09 1.63E+09 1.61E+09 1.62E+09 1.62E+09 1.52E+09 1.67E+09 1.62E+09 1.65E+09 1.50E+09 1.43E+09 1.46E+09 1.36E+09 1.70E+09 1.32E+09 1.64E+09 1.36E+09 1.39E+09 1.57E+09
L-Arginine 5.40E+09 5.33E+09 5.39E+09 5.33E+09 5.27E+09 5.34E+09 5.47E+09 5.27E+09 5.48E+09 5.26E+09 4.73E+09 5.34E+09 5.77E+09 5.98E+09 5.95E+09 5.85E+09 5.47E+09 5.79E+09 5.27E+09 5.58E+09
L-Ascorbic acid 2-sulfate 5.92E+07 6.90E+07 6.74E+07 6.21E+07 6.46E+07 6.08E+07 6.45E+07 6.47E+07 6.50E+07 6.33E+07 5.66E+07 5.57E+07 3.91E+07 3.96E+07 6.10E+07 4.32E+07 6.00E+07 4.72E+07 5.63E+07 4.63E+07
L-Asparagine 1.26E+08 1.24E+08 1.20E+08 1.30E+08 1.37E+08 1.31E+08 1.27E+08 1.23E+08 1.24E+08 1.26E+08 1.53E+08 1.06E+08 9.94E+07 1.17E+08 1.46E+08 1.02E+08 1.44E+08 1.14E+08 1.05E+08 9.46E+07
L-Aspartic acid 1.32E+08 1.33E+08 1.29E+08 1.27E+08 1.34E+08 1.41E+08 1.31E+08 1.30E+08 1.32E+08 1.31E+08 1.35E+08 1.26E+08 2.22E+08 1.40E+08 9.24E+07 1.25E+08 9.89E+07 1.74E+08 1.43E+08 1.06E+08
Lauric acid 7.50E+07 6.87E+07 7.09E+07 6.34E+07 7.28E+07 7.40E+07 6.19E+07 7.93E+07 8.14E+07 5.94E+07 1.10E+08 5.10E+07 8.06E+07 5.59E+07 5.26E+07 4.48E+07 4.10E+07 4.84E+07 6.82E+07 4.95E+07
L-Carnitine 8.31E+09 8.12E+09 8.48E+09 8.17E+09 8.18E+09 7.73E+09 7.86E+09 8.26E+09 8.19E+09 8.51E+09 6.83E+09 6.25E+09 6.18E+09 5.57E+09 7.14E+09 7.53E+09 1.04E+10 7.79E+09 9.75E+09 7.78E+09
L-Cysteine-S-sulfate 2.37E+08 2.24E+08 2.23E+08 2.44E+08 2.56E+08 2.23E+08 2.12E+08 2.16E+08 2.45E+08 2.36E+08 4.07E+08 8.81E+07 8.22E+07 9.42E+07 9.56E+07 1.47E+08 9.09E+07 7.60E+07 1.96E+08 1.48E+08
L-Cystine 2.54E+08 2.50E+08 2.53E+08 2.32E+08 2.76E+08 2.54E+08 2.58E+08 2.44E+08 2.41E+08 2.55E+08 1.12E+08 2.49E+08 2.52E+08 2.02E+08 3.20E+08 2.16E+08 2.95E+08 2.58E+08 1.99E+08 5.30E+08
L-Ergothioneine 3.16E+08 3.35E+08 3.29E+08 3.30E+08 3.17E+08 3.22E+08 3.19E+08 3.33E+08 3.26E+08 3.28E+08 3.38E+08 3.18E+08 2.23E+08 2.82E+08 2.42E+08 2.90E+08 1.61E+08 3.56E+08 2.09E+08 1.62E+08
L-Glutamic acid 4.07E+08 3.79E+08 4.02E+08 3.89E+08 3.53E+08 3.92E+08 3.90E+08 3.88E+08 3.95E+08 3.97E+08 4.07E+08 3.34E+08 4.71E+08 3.03E+08 2.85E+08 4.54E+08 2.63E+08 4.50E+08 3.80E+08 2.98E+08
L-Glutamine 3.06E+10 3.02E+10 2.91E+10 2.92E+10 2.92E+10 2.97E+10 3.00E+10 2.95E+10 2.98E+10 3.03E+10 2.77E+10 3.05E+10 2.82E+10 2.82E+10 2.98E+10 3.21E+10 2.86E+10 3.16E+10 2.69E+10 3.30E+10
L-Glutathione (reduced) 2.34E+07 2.36E+07 2.24E+07 2.33E+07 2.13E+07 2.25E+07 2.34E+07 2.46E+07 2.27E+07 2.32E+07 5.63E+07 1.14E+07 8.01E+06 9.23E+06 9.91E+06 1.25E+07 8.61E+06 8.22E+06 1.77E+07 1.15E+07
L-Glutathione oxidized 7.41E+07 7.44E+07 7.24E+07 7.75E+07 7.97E+07 7.85E+07 7.51E+07 7.76E+07 7.29E+07 7.36E+07 8.73E+07 8.65E+07 7.85E+07 3.61E+07 3.13E+07 5.08E+07 6.24E+07 7.86E+07 8.86E+07 6.24E+07
L-Histidine 4.89E+09 4.91E+09 3.61E+09 4.72E+09 5.00E+09 5.07E+09 3.76E+09 5.23E+09 5.71E+09 3.76E+09 5.68E+09 5.45E+09 5.16E+09 6.02E+09 5.67E+09 4.80E+09 5.94E+09 5.73E+09 5.19E+09 5.96E+09
Linoleic acid 6.32E+09 6.37E+09 6.38E+09 6.50E+09 6.53E+09 6.56E+09 6.30E+09 6.69E+09 6.75E+09 5.90E+09 5.43E+09 4.99E+09 6.81E+09 5.62E+09 6.59E+09 5.42E+09 4.09E+09 4.59E+09 5.46E+09 5.14E+09
L-Isoleucine 2.68E+09 2.66E+09 2.75E+09 2.68E+09 2.38E+09 2.39E+09 2.49E+09 2.81E+09 2.64E+09 2.76E+09 2.03E+09 2.82E+09 2.27E+09 2.78E+09 2.95E+09 2.36E+09 2.84E+09 2.63E+09 2.34E+09 3.59E+09
L-Kynurenine 3.86E+08 3.85E+08 3.82E+08 3.74E+08 3.77E+08 3.72E+08 3.88E+08 3.86E+08 3.77E+08 3.86E+08 5.04E+08 3.46E+08 2.01E+08 3.40E+08 4.31E+08 6.09E+08 4.43E+08 2.08E+08 4.17E+08 5.82E+08
L-Lactic acid 2.63E+10 2.63E+10 2.43E+10 2.76E+10 2.30E+10 2.52E+10 2.51E+10 2.86E+10 2.65E+10 2.50E+10 3.24E+10 2.26E+10 1.70E+10 2.18E+10 2.23E+10 2.23E+10 1.39E+10 2.12E+10 2.89E+10 2.37E+10
L-Leucine 4.55E+09 4.41E+09 4.35E+09 4.35E+09 4.01E+09 3.88E+09 3.90E+09 4.67E+09 4.46E+09 4.55E+09 3.32E+09 4.88E+09 4.76E+09 3.90E+09 4.75E+09 3.72E+09 5.92E+09 4.55E+09 3.73E+09 5.17E+09
L-Lysine 3.22E+09 3.33E+09 3.37E+09 3.25E+09 3.32E+09 3.47E+09 3.25E+09 3.26E+09 3.35E+09 3.24E+09 2.89E+09 3.31E+09 3.00E+09 3.32E+09 3.78E+09 3.78E+09 3.37E+09 3.32E+09 3.10E+09 4.08E+09
L-Methionine 4.91E+07 6.70E+07 6.14E+07 4.73E+07 6.14E+07 6.09E+07 5.98E+07 5.29E+07 5.93E+07 5.52E+07 5.57E+07 5.33E+07 6.24E+07 5.14E+07 6.89E+07 6.11E+07 8.68E+07 6.18E+07 5.20E+07 5.64E+07
L-Phenylalanine 3.83E+09 3.74E+09 3.62E+09 3.32E+09 3.85E+09 3.51E+09 3.32E+09 3.98E+09 3.52E+09 3.87E+09 3.69E+09 3.78E+09 3.25E+09 3.30E+09 3.73E+09 2.85E+09 4.12E+09 3.90E+09 3.10E+09 3.74E+09
L-Proline 7.74E+09 7.73E+09 7.62E+09 7.39E+09 7.69E+09 7.58E+09 7.76E+09 7.74E+09 7.51E+09 7.72E+09 7.18E+09 6.61E+09 6.95E+09 6.51E+09 7.66E+09 6.10E+09 9.13E+09 6.53E+09 5.99E+09 6.91E+09
L-Serine 6.97E+08 6.94E+08 6.87E+08 6.68E+08 7.04E+08 7.21E+08 6.94E+08 6.75E+08 7.03E+08 6.82E+08 6.07E+08 5.19E+08 5.39E+08 5.27E+08 6.60E+08 5.87E+08 7.28E+08 5.95E+08 5.77E+08 5.11E+08
L-Threonic acid 7.98E+07 1.02E+08 7.00E+07 6.74E+07 6.58E+07 1.21E+08 1.09E+08 9.99E+07 8.08E+07 6.17E+07 1.26E+08 8.58E+07 1.82E+08 5.70E+07 6.97E+07 1.27E+08 8.18E+07 7.05E+07 8.28E+07 6.52E+07
L-Threonine 3.93E+09 4.11E+09 4.16E+09 3.91E+09 3.76E+09 4.13E+09 3.99E+09 4.05E+09 3.90E+09 4.14E+09 3.45E+09 3.76E+09 3.44E+09 3.52E+09 4.61E+09 3.87E+09 3.95E+09 3.73E+09 3.26E+09 4.17E+09
L-Tryptophan 7.55E+09 7.33E+09 7.39E+09 7.60E+09 7.31E+09 7.45E+09 7.69E+09 7.29E+09 7.57E+09 7.33E+09 6.35E+09 8.29E+09 7.51E+09 8.37E+09 8.89E+09 6.80E+09 9.49E+09 8.11E+09 7.97E+09 7.35E+09
L-Valine 4.27E+09 4.25E+09 4.41E+09 4.32E+09 4.49E+09 4.09E+09 4.39E+09 4.49E+09 4.26E+09 4.19E+09 3.42E+09 4.29E+09 4.10E+09 4.28E+09 4.32E+09 3.86E+09 4.65E+09 4.94E+09 3.70E+09 5.34E+09
Malic acid 1.03E+09 1.04E+09 1.06E+09 1.03E+09 1.06E+09 1.03E+09 1.03E+09 1.03E+09 1.03E+09 1.06E+09 1.52E+09 8.77E+08 1.23E+09 1.01E+09 1.07E+09 8.18E+08 7.05E+08 8.72E+08 8.57E+08 6.01E+08
Methionine sulfoxide 2.22E+08 2.30E+08 2.21E+08 2.24E+08 2.17E+08 2.16E+08 2.22E+08 2.22E+08 2.30E+08 2.22E+08 1.85E+08 1.85E+08 2.80E+08 1.92E+08 2.22E+08 1.47E+08 3.51E+08 2.08E+08 1.38E+08 1.49E+08
Methylimidazoleacetic acid 5.78E+07 5.76E+07 5.80E+07 5.54E+07 5.25E+07 5.75E+07 5.63E+07 5.71E+07 5.91E+07 5.63E+07 4.27E+07 5.80E+07 5.02E+07 5.99E+07 5.68E+07 4.63E+07 5.01E+07 4.10E+07 4.89E+07 6.50E+07
Metronidazole-OH 6.47E+07 1.23E+08 1.15E+08 1.02E+08 6.95E+07 1.03E+08 9.28E+07 9.17E+07 9.51E+07 1.07E+08 1.83E+06 1.56E+06 1.42E+06 2.07E+06 2.60E+06 2.01E+06 2.10E+06 1.92E+06 2.18E+06 1.95E+06
Myo-inositol 4.79E+07 4.78E+07 4.72E+07 4.86E+07 5.12E+07 4.53E+07 4.33E+07 4.73E+07 4.65E+07 5.18E+07 2.69E+07 5.13E+07 5.23E+07 5.19E+07 4.39E+07 5.08E+07 5.24E+07 3.94E+07 4.87E+07 5.19E+07
Myristic acid 6.11E+08 6.17E+08 5.40E+08 5.56E+08 6.26E+08 6.53E+08 5.76E+08 6.64E+08 6.00E+08 5.53E+08 9.01E+08 4.72E+08 7.63E+08 7.99E+08 7.12E+08 4.96E+08 3.62E+08 4.27E+08 5.84E+08 5.54E+08
N2-Methylguanosine 2.50E+07 2.53E+07 2.59E+07 2.32E+07 3.06E+07 2.33E+07 2.40E+07 2.43E+07 2.48E+07 2.62E+07 5.73E+07 4.84E+07 2.04E+07 5.08E+07 1.40E+07 3.36E+07 1.37E+07 2.77E+07 3.48E+07 4.56E+07
N4-Acetylcytidine 8.12E+06 7.63E+06 8.06E+06 7.61E+06 8.03E+06 8.16E+06 8.14E+06 8.31E+06 7.40E+06 7.96E+06 9.24E+06 8.43E+06 5.60E+06 7.34E+06 7.31E+06 7.32E+06 5.36E+06 5.32E+06 6.62E+06 8.10E+06
N6,N6,N6-Trimethyl-L-lysine 1.87E+08 1.95E+08 1.83E+08 1.84E+08 1.91E+08 1.83E+08 1.92E+08 1.82E+08 1.94E+08 1.85E+08 2.15E+08 1.78E+08 2.13E+08 1.61E+08 1.37E+08 2.05E+08 1.50E+08 1.55E+08 1.62E+08 1.53E+08
N6-Acetyl-L-lysine 1.33E+08 1.32E+08 1.33E+08 1.32E+08 1.33E+08 1.33E+08 1.31E+08 1.35E+08 1.29E+08 1.35E+08 1.54E+08 1.41E+08 1.26E+08 1.27E+08 1.42E+08 1.33E+08 1.32E+08 1.23E+08 1.24E+08 1.57E+08
N-Acetylglutamic acid 2.16E+07 1.84E+07 2.34E+07 1.86E+07 1.58E+07 2.06E+07 1.80E+07 1.85E+07 2.23E+07 2.06E+07 1.74E+07 1.32E+07 2.20E+07 1.88E+07 2.28E+07 1.32E+07 1.52E+07 1.97E+07 1.57E+07 1.35E+07
N-Acetyl-L-alanine 1.06E+08 1.07E+08 1.18E+08 9.85E+07 1.05E+08 1.07E+08 1.06E+08 1.04E+08 1.10E+08 1.07E+08 1.16E+08 1.05E+08 5.94E+07 1.02E+08 6.69E+07 9.81E+07 7.64E+07 8.31E+07 7.58E+07 1.06E+08
N-Acetyl-L-aspartic acid 4.83E+07 4.97E+07 4.43E+07 4.55E+07 4.78E+07 4.62E+07 5.03E+07 4.77E+07 4.73E+07 4.66E+07 6.01E+07 4.81E+07 7.25E+07 6.66E+07 4.45E+07 4.04E+07 3.74E+07 5.13E+07 5.45E+07 3.99E+07
N-Acetyl-L-methionine 7.11E+06 7.39E+06 8.64E+06 7.67E+06 6.24E+06 7.60E+06 5.48E+06 6.30E+06 7.76E+06 8.91E+06 9.98E+06 8.21E+06 5.87E+06 6.01E+06 6.67E+06 8.29E+06 7.70E+06 8.35E+06 9.31E+06 8.73E+06
N-Acetylneuraminic acid 1.58E+07 1.66E+07 1.61E+07 1.85E+07 1.62E+07 1.73E+07 1.69E+07 1.69E+07 1.63E+07 1.64E+07 2.15E+07 1.72E+07 1.69E+07 1.37E+07 9.87E+06 1.76E+07 1.39E+07 1.24E+07 1.38E+07 1.36E+07
N-Acetylornithine 5.41E+08 5.65E+08 5.20E+08 5.30E+08 5.24E+08 5.13E+08 5.25E+08 5.34E+08 5.47E+08 5.52E+08 3.47E+08 4.28E+08 5.66E+08 4.47E+08 5.16E+08 3.34E+08 5.88E+08 4.47E+08 4.55E+08 4.76E+08
N-Alpha-acetyllysine 1.63E+07 1.57E+07 1.90E+07 1.72E+07 1.82E+07 1.62E+07 1.71E+07 1.57E+07 1.78E+07 1.63E+07 1.31E+07 1.61E+07 1.50E+07 1.40E+07 1.41E+07 1.47E+07 1.41E+07 1.58E+07 1.37E+07 1.66E+07
N-Benzylformamide 3.39E+08 3.46E+08 3.57E+08 3.42E+08 3.58E+08 3.31E+08 3.44E+08 3.60E+08 3.36E+08 3.47E+08 6.42E+08 5.36E+08 4.72E+08 4.81E+08 4.45E+08 3.74E+08 5.28E+08 3.92E+08 4.14E+08 4.41E+08
Nicotinamide 3.06E+08 3.32E+08 2.79E+08 3.03E+08 3.10E+08 2.93E+08 3.42E+08 2.68E+08 3.20E+08 3.07E+08 2.38E+08 1.94E+08 3.07E+08 1.60E+08 1.41E+08 2.44E+08 1.09E+08 3.20E+08 2.38E+08 1.78E+08
Nicotinic acid 2.37E+07 2.20E+07 2.06E+07 1.28E+07 2.09E+07 1.39E+07 1.95E+07 2.59E+07 1.70E+07 2.21E+07 1.36E+07 1.51E+07 1.26E+07 1.28E+07 1.45E+07 9.94E+06 2.20E+07 1.82E+07 1.59E+07 1.49E+07
Oleic acid 5.37E+09 5.38E+09 5.40E+09 5.24E+09 5.36E+09 5.75E+09 5.70E+09 5.48E+09 5.23E+09 5.24E+09 4.50E+09 4.63E+09 5.11E+09 5.62E+09 5.70E+09 5.39E+09 3.03E+09 4.03E+09 5.41E+09 4.95E+09
Oleoyl-L-α-lysophosphatidic acid 9.78E+07 1.06E+08 1.16E+08 9.80E+07 6.14E+07 4.49E+07 9.60E+07 8.99E+07 1.10E+08 1.11E+08 8.79E+07 1.10E+08 1.13E+08 1.34E+08 1.15E+08 1.08E+08 9.97E+07 1.09E+08 1.20E+08 1.10E+08
Ornithine 1.45E+09 1.54E+09 1.50E+09 1.59E+09 1.58E+09 1.53E+09 1.55E+09 1.56E+09 1.45E+09 1.52E+09 1.47E+09 1.60E+09 1.41E+09 1.41E+09 1.41E+09 1.51E+09 1.69E+09 1.33E+09 1.21E+09 1.64E+09
Oxoglutaric acid 3.25E+08 3.52E+08 3.54E+08 3.29E+08 3.28E+08 3.16E+08 3.10E+08 3.32E+08 3.43E+08 3.53E+08 6.21E+08 1.95E+08 3.76E+08 3.60E+08 4.62E+08 2.00E+08 2.51E+08 2.00E+08 2.31E+08 1.95E+08
Palmitoyl sphingomyelin 8.90E+07 1.06E+08 9.64E+07 7.80E+07 8.46E+07 9.23E+07 7.25E+07 1.12E+08 9.59E+07 9.56E+07 1.22E+08 1.49E+08 1.30E+08 1.55E+08 1.48E+08 1.28E+08 1.07E+08 1.96E+08 1.68E+08 1.72E+08
Palmitoylcarnitine 4.34E+07 4.40E+07 4.80E+07 4.37E+07 4.29E+07 4.30E+07 4.30E+07 4.39E+07 4.66E+07 4.34E+07 4.96E+07 3.23E+07 4.29E+07 4.90E+07 4.49E+07 4.57E+07 2.83E+07 4.05E+07 4.11E+07 5.76E+07
Pantothenic acid_1 8.36E+08 7.52E+08 7.75E+08 6.85E+08 6.66E+08 7.25E+08 6.99E+08 8.26E+08 8.06E+08 7.52E+08 7.28E+08 5.44E+08 5.26E+08 5.06E+08 6.62E+08 4.93E+08 6.50E+08 5.47E+08 7.35E+08 6.61E+08
Pantothenic acid_2 8.40E+07 5.64E+07 7.89E+07 7.86E+07 6.85E+07 1.11E+08 7.17E+07 9.01E+07 6.91E+07 6.57E+07 1.01E+08 8.35E+07 5.93E+07 7.02E+07 7.62E+07 6.31E+07 6.71E+07 6.83E+07 9.15E+07 8.36E+07
Pentadecanoic acid 5.26E+07 5.16E+07 4.97E+07 4.88E+07 5.13E+07 5.83E+07 5.54E+07 5.72E+07 4.96E+07 4.75E+07 4.39E+07 3.53E+07 4.80E+07 3.76E+07 4.55E+07 3.83E+07 2.59E+07 3.56E+07 3.08E+07 5.01E+07
Phenylacetylglycine 5.96E+06 5.16E+06 5.27E+06 5.74E+06 6.12E+06 5.68E+06 6.39E+06 5.29E+06 6.23E+06 4.66E+06 1.26E+06 6.85E+06 6.07E+06 1.43E+07 1.52E+07 1.10E+07 4.10E+06 4.91E+06 4.33E+06 7.37E+06
Phenyllactic acid 3.19E+07 3.16E+07 3.31E+07 4.28E+07 3.51E+07 3.64E+07 3.86E+07 3.38E+07 3.21E+07 3.29E+07 2.05E+07 2.96E+07 6.57E+07 5.58E+07 1.38E+07 1.48E+07 8.25E+06 2.66E+07 2.20E+07 2.54E+07
Phosphoenolpyruvic acid 1.27E+07 1.29E+07 1.34E+07 1.30E+07 1.41E+07 1.27E+07 1.39E+07 1.25E+07 1.29E+07 1.27E+07 1.21E+07 4.72E+06 1.88E+07 5.14E+06 2.68E+06 1.38E+07 3.15E+06 1.19E+07 1.11E+07 2.42E+06
Pipecolic acid 4.45E+08 4.49E+08 4.58E+08 4.41E+08 4.44E+08 4.37E+08 4.48E+08 4.47E+08 4.39E+08 4.57E+08 3.35E+08 4.15E+08 4.12E+08 4.95E+08 5.52E+08 4.10E+08 4.08E+08 4.06E+08 3.66E+08 4.14E+08
PLK 2.87E+06 2.79E+06 2.42E+06 2.83E+06 2.58E+06 2.69E+06 2.70E+06 2.85E+06 2.75E+06 2.76E+06 2.20E+06 2.28E+06 2.78E+06 1.25E+06 1.15E+06 2.55E+06 1.49E+06 2.58E+06 2.57E+06 1.54E+06
Prolylleucine 1.40E+08 1.23E+08 1.40E+08 1.24E+08 1.48E+08 1.14E+08 1.23E+08 1.18E+08 1.35E+08 1.42E+08 9.20E+07 1.10E+08 9.03E+07 5.97E+07 5.51E+07 1.24E+08 5.60E+07 9.88E+07 1.52E+08 6.12E+07
Propionylcarnitine 2.98E+08 2.81E+08 2.73E+08 2.74E+08 2.74E+08 2.68E+08 2.73E+08 2.73E+08 2.67E+08 3.12E+08 2.76E+08 2.72E+08 3.17E+08 2.15E+08 2.67E+08 1.73E+08 4.98E+08 3.69E+08 2.56E+08 3.68E+08
Pseudouridine 1.04E+08 1.07E+08 9.68E+07 1.09E+08 1.03E+08 1.10E+08 1.04E+08 9.94E+07 1.04E+08 1.08E+08 9.81E+07 1.34E+08 9.57E+07 1.18E+08 1.17E+08 1.21E+08 9.32E+07 1.02E+08 1.08E+08 1.16E+08
Pyruvic acid 9.15E+08 9.03E+08 9.29E+08 7.71E+08 8.32E+08 8.06E+08 8.07E+08 8.61E+08 9.09E+08 9.35E+08 9.99E+08 6.45E+08 8.84E+08 1.02E+09 1.06E+09 7.07E+08 9.27E+08 7.05E+08 8.86E+08 9.89E+08
Quinolinic acid 5.01E+06 5.28E+06 5.45E+06 5.15E+06 5.43E+06 5.56E+06 5.76E+06 4.78E+06 5.09E+06 5.24E+06 5.00E+06 7.67E+06 3.48E+06 5.93E+06 3.82E+06 7.61E+06 4.70E+06 3.57E+06 6.39E+06 5.71E+06
Riboflavin 9.21E+06 8.65E+06 8.89E+06 8.41E+06 8.11E+06 7.54E+06 9.09E+06 9.32E+06 9.50E+06 8.01E+06 1.03E+07 9.53E+06 1.47E+07 1.41E+07 1.48E+07 9.18E+06 1.01E+07 1.05E+07 1.20E+07 1.32E+07
S-Adenosylhomocysteine 6.43E+06 6.53E+06 7.04E+06 7.23E+06 6.42E+06 6.74E+06 6.82E+06 6.46E+06 6.83E+06 6.63E+06 7.93E+06 5.71E+06 7.69E+06 3.12E+06 3.11E+06 6.45E+06 5.88E+06 7.64E+06 6.17E+06 4.80E+06
S-Adenosylmethionine 2.43E+07 2.15E+07 2.32E+07 2.32E+07 2.27E+07 2.33E+07 2.19E+07 2.38E+07 2.25E+07 2.35E+07 2.31E+07 2.16E+07 2.54E+07 1.83E+07 1.74E+07 2.99E+07 1.91E+07 2.43E+07 2.14E+07 2.21E+07
Sarcosine 6.77E+07 6.74E+07 6.97E+07 6.75E+07 6.98E+07 6.74E+07 6.75E+07 6.66E+07 6.87E+07 6.82E+07 3.62E+07 4.07E+07 2.85E+07 3.07E+07 1.96E+07 5.60E+07 9.79E+07 9.04E+07 4.86E+07 7.24E+07
Serotonin 5.93E+08 4.83E+08 4.82E+08 3.55E+08 4.70E+08 4.11E+08 4.03E+08 3.73E+08 7.28E+08 4.25E+08 3.80E+08 5.38E+08 8.70E+08 5.39E+08 4.16E+08 4.43E+08 3.18E+08 7.35E+08 6.05E+08 1.02E+07
Skatole 7.02E+07 6.82E+07 7.46E+07 6.51E+07 6.93E+07 7.33E+07 6.92E+07 6.33E+07 7.30E+07 6.95E+07 5.78E+07 7.93E+07 7.27E+07 8.59E+07 7.82E+07 6.55E+07 9.30E+07 7.98E+07 7.60E+07 6.51E+07
Succinic acid 3.00E+08 3.14E+08 3.01E+08 3.05E+08 3.18E+08 3.34E+08 3.02E+08 3.01E+08 3.07E+08 3.08E+08 4.83E+08 3.54E+08 2.78E+08 2.02E+08 1.97E+08 2.01E+08 2.44E+08 2.24E+08 3.06E+08 2.03E+08
Symmetric dimethylarginine 3.08E+08 3.00E+08 2.93E+08 2.83E+08 3.01E+08 2.84E+08 3.07E+08 3.04E+08 2.99E+08 2.93E+08 2.88E+08 3.11E+08 2.39E+08 3.26E+08 2.82E+08 3.39E+08 2.66E+08 2.68E+08 2.36E+08 3.07E+08
Taurine 5.26E+09 5.25E+09 5.38E+09 5.36E+09 5.05E+09 5.62E+09 5.33E+09 5.68E+09 4.89E+09 5.44E+09 4.53E+09 4.66E+09 5.60E+09 4.49E+09 5.16E+09 4.83E+09 4.53E+09 5.32E+09 4.86E+09 4.49E+09
Taurochenodeoxycholic Acid (sodium salt) 1.40E+07 1.25E+07 9.62E+06 9.01E+06 1.40E+07 1.21E+07 9.50E+06 1.04E+07 1.33E+07 1.27E+07 8.67E+07 4.88E+06 7.76E+06 1.22E+07 1.85E+07 1.26E+07 9.30E+06 6.81E+06 4.68E+07 3.54E+06
Taurocholic acid 8.04E+07 6.37E+07 5.43E+07 7.78E+07 5.54E+07 7.34E+07 7.37E+07 7.93E+07 6.92E+07 6.36E+07 9.43E+08 1.10E+07 1.16E+07 1.68E+07 3.04E+07 4.09E+07 1.95E+07 2.71E+07 2.51E+08 2.28E+07
Thiamine 2.81E+07 2.95E+07 2.95E+07 2.73E+07 2.36E+07 2.76E+07 2.79E+07 2.69E+07 3.07E+07 2.77E+07 2.98E+07 2.55E+07 2.76E+07 2.77E+07 3.04E+07 3.07E+07 3.03E+07 3.03E+07 2.77E+07 2.67E+07
Thymine 5.14E+07 5.47E+07 5.57E+07 4.85E+07 4.62E+07 5.34E+07 4.86E+07 5.19E+07 5.41E+07 5.38E+07 8.53E+07 6.77E+07 5.17E+07 6.87E+07 4.68E+07 8.15E+07 6.03E+07 5.19E+07 6.34E+07 7.52E+07
trans-10-Heptadecenoic Acid 5.67E+07 6.07E+07 5.85E+07 5.39E+07 5.72E+07 5.74E+07 5.71E+07 6.28E+07 5.63E+07 5.71E+07 5.58E+07 4.30E+07 4.90E+07 6.48E+07 6.30E+07 4.93E+07 2.95E+07 4.15E+07 4.77E+07 4.87E+07
Trigonelline 6.18E+08 6.36E+08 6.15E+08 5.98E+08 6.13E+08 6.05E+08 5.99E+08 6.14E+08 6.16E+08 6.37E+08 5.27E+08 5.11E+08 5.57E+08 4.97E+08 5.31E+08 5.10E+08 8.22E+08 5.56E+08 5.34E+08 5.05E+08
Trimethylamine 1.25E+08 1.23E+08 1.30E+08 1.20E+08 1.21E+08 1.23E+08 1.23E+08 1.18E+08 1.28E+08 1.24E+08 1.08E+07 2.90E+06 1.11E+07 5.35E+06 2.34E+06 3.35E+07 8.24E+08 3.16E+08 6.03E+08 1.35E+08
Trimethylamine N-oxide 1.62E+09 2.59E+09 1.78E+09 2.56E+09 2.46E+09 1.82E+09 1.80E+09 2.88E+09 2.06E+09 1.89E+09 3.98E+08 3.21E+08 7.10E+08 2.53E+08 4.92E+08 3.09E+09 6.84E+09 4.45E+09 1.14E+10 9.17E+09
Trolox 5.63E+07 4.86E+07 4.92E+07 4.89E+07 5.47E+07 5.05E+07 4.96E+07 5.32E+07 5.09E+07 5.19E+07 5.18E+07 3.64E+07 3.94E+07 6.91E+07 1.68E+06 1.54E+07 3.52E+07 6.60E+07 3.76E+07 6.15E+07
Uracil 1.36E+08 1.34E+08 1.37E+08 1.30E+08 1.34E+08 1.31E+08 1.28E+08 1.33E+08 1.25E+08 1.47E+08 1.95E+08 1.71E+08 9.88E+07 1.59E+08 1.08E+08 2.03E+08 1.38E+08 1.54E+08 1.56E+08 1.50E+08
Urea 9.32E+09 8.89E+09 9.06E+09 8.97E+09 8.91E+09 9.17E+09 9.37E+09 9.51E+09 9.02E+09 8.78E+09 8.40E+09 8.94E+09 1.02E+10 1.05E+10 9.62E+09 8.09E+09 8.24E+09 7.76E+09 8.53E+09 8.26E+09
Uric acid 8.74E+08 9.08E+08 9.07E+08 8.90E+08 8.96E+08 9.01E+08 9.15E+08 8.82E+08 8.92E+08 8.91E+08 1.17E+09 9.29E+08 7.86E+08 8.05E+08 8.02E+08 7.77E+08 1.03E+09 9.29E+08 8.52E+08 7.64E+08
Uridine 1.31E+08 1.46E+08 1.41E+08 1.11E+08 1.29E+08 1.46E+08 1.29E+08 1.36E+08 1.35E+08 1.36E+08 1.61E+08 1.77E+08 1.31E+08 8.20E+07 8.67E+07 8.72E+07 1.39E+08 1.69E+08 1.50E+08 9.55E+07
Uridine 5'-monophosphate 1.16E+06 1.66E+06 1.47E+06 1.75E+06 1.17E+06 1.65E+06 1.76E+06 1.22E+06 1.55E+06 1.37E+06 8.25E+05 8.64E+05 8.61E+05 8.57E+05 9.18E+05 8.16E+05 9.42E+05 8.76E+05 7.62E+05 9.39E+05
Urocanic acid 3.49E+07 3.81E+07 4.08E+07 3.92E+07 3.16E+07 3.24E+07 4.00E+07 3.18E+07 4.57E+07 3.21E+07 3.36E+07 2.80E+07 8.78E+07 4.00E+07 3.37E+07 2.68E+07 2.81E+07 4.24E+07 2.56E+07 3.65E+07
Xanthine 4.42E+08 4.34E+08 4.28E+08 4.43E+08 4.22E+08 4.22E+08 3.87E+08 4.03E+08 4.57E+08 4.56E+08 4.24E+08 2.55E+08 6.69E+08 1.57E+08 7.77E+07 3.40E+08 1.58E+08 5.29E+08 6.93E+08 2.34E+06
Xanthosine 3.70E+06 3.85E+06 3.32E+06 3.77E+06 3.93E+06 3.85E+06 3.63E+06 4.05E+06 3.42E+06 3.80E+06 9.48E+06 3.42E+06 2.00E+06 1.82E+06 1.79E+06 2.83E+06 2.23E+06 2.24E+06 2.73E+06 2.06E+06
Υ-L-Glutamyl-L-glutamic acid 3.42E+07 3.08E+07 3.27E+07 3.37E+07 3.38E+07 3.29E+07 3.04E+07 3.26E+07 3.20E+07 3.46E+07 4.39E+07 2.95E+07 3.50E+07 3.05E+07 2.87E+07 3.66E+07 2.11E+07 2.24E+07 2.25E+07 4.36E+07
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
(-)-Caryophyllene oxide Positive C15 H24 O 220.18268 1.35 Reference-6554
(±)10(11)-EpDPA Negative C22 H32 O3 344.23525 1.307 Autoprocessed-8468
(±)9-HpODE Negative C18 H32 O4 312.23029 1.453 Autoprocessed-8563
(2R,5R,6R)-3-[(1E,3E)-hepta-1,3-dien-1-yl]-5,6-dihydroxy-2-(hydroxymethyl)cyclohexan-1-one Positive C14 H22 O4 254.1517 1.399 Autoprocessed-2971
(9cis)-Retinal Positive C20 H28 O 284.2138 1.338 Reference-836
?-Muricholic Acid Negative C24 H40 O5 408.2879 1.777 Autoprocessed-8518
1,5-Anhydro-D-glucitol Negative C6 H12 O5 164.06847 6.419 Reference-176
1-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]ethan-1-one Positive C13 H16 O2 204.115 1.411 Autoprocessed-2389
11(E)-Eicosenoic Acid Negative C20 H38 O2 310.2873 1.297 Autoprocessed-8505
11(Z),14(Z)-Eicosadienoic Acid Negative C20 H36 O2 308.27168 1.298 Autoprocessed-8495
11,12-Epoxy-(5Z,8Z,11Z)-icosatrienoic acid Negative C20 H32 O3 320.23519 1.318 Reference-1453
12-Hydroxydodecanoic acid Negative C12 H24 O3 216.17257 1.368 HMDB0002059 505-95-3 71366 C08317 79034 Reference-281
13-hydroxy-6-(1-hydroxyethyl)-12,14-dimethyl-3-methylidene-15-nonyl-9-(propan-2-yl)-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone Positive C28 H49 N3 O7 539.35814 1.786 Autoprocessed-1412
15-Deoxy-Δ12,14-prostaglandin A1 Positive C20 H30 O3 318.2193 1.338 Reference-4724
16-Hydroxyhexadecanoic acid Negative C16 H32 O3 272.23535 1.326 Reference-2551
1-Methylhistidine Positive C7 H11 N3 O2 169.08514 7.276 HMDB0000001 332-80-9 83153 C01152 92105 Reference-125
1-Methylnicotinamide Positive C7 H8 N2 O 136.06372 13.199 HMDB0000699 3106-60-3 444 C02918 457 Reference-138
2,4-Dihydroxybenzoic acid Negative C7 H6 O4 154.02661 1.55 HMDB0029666 89-86-1 1446 1491 Reference-156
2,6-Di-tert-butyl-1,4-benzoquinone Positive C14 H20 O2 220.14638 1.317 Reference-607
2/3-hydroxybutyrate_1 Negative C4 H8 O3 104.04732 2.931
2/3-hydroxybutyrate_2 Negative C4 H8 O3 104.04732 1.799
3-Furoic acid Negative C5 H4 O3 112.01598 11.434 HMDB0000444 488-93-7 9849 10268 Reference-1735
3-Hydroxydecanoic acid Negative C10 H20 O3 188.14125 1.407 Reference-200
3-Indoxyl sulphate Negative C8 H7 N O4 S 213.00964 2.902 Reference-1303
3-methylphenylacetic acid Negative C9 H10 O2 150.06799 1.728 HMDB0002222 621-36-3 11623 12121
3-Phosphoglyceric acid Positive C3 H7 O7 P 185.99301 10.93 HMDB0000807 820-11-1 704 C00597 724 Reference-366
3-Pyridinol Positive C5 H5 N O 95.03712 9.51 Autoprocessed-3843
3-Ureidopropionic acid Positive C4 H8 N2 O3 132.05353 7.239 Reference-221
4-{[5-(7-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)-3-methylpentyl]oxy}-4-oxobutanoic acid Positive C24 H40 O5 408.28717 1.341 Autoprocessed-2841
4-Guanidinobutyric acid Positive C5 H11 N3 O2 145.0853 9.033 Reference-233
4-Hydroxyindole Positive C8 H7 N O 133.05277 2.936 Reference-236
4-Hydroxyproline Positive C5 H9 N O3 131.05837 8.572 HMDB0000725 51-35-4 5605 C01157 5810
4-Oxoproline Negative C5 H7 N O3 129.04251 4.499 Reference-1268
5-Hydroxyindole-3-acetic acid Positive C10 H9 N O3 191.05826 6.189 Reference-256
6-Methylquinoline Positive C10 H9 N 143.07354 6.87 HMDB0033115 91-62-3 6792 7059 Reference-2933
7-Methylguanine Positive C6 H7 N5 O 165.06514 4.591 HMDB0000897 578-76-7 10883 C02242 11361 Reference-276
8-Hydroxyquinoline Positive C9 H7 N O 145.05277 6.869 Reference-2633
8Z,11Z,14Z-Eicosatrienoic acid Negative C20 H34 O2 306.25598 1.303 Reference-349
9-Oxo-ODE Positive C18 H30 O3 294.21938 1.34 Reference-9797
Acetylglycine Positive C4 H7 N O3 117.04258 4.153 HMDB0000532 543-24-8 10507 10972
Acrylic acid Negative C3 H4 O2 72.02112 8.582 HMDB0031647 79-10-7 6333 C00511 6581 Reference-2696
Adenine Positive C5 H5 N5 135.05458 4.039 HMDB0000034 73-24-5 185 C00147 190 Reference-296
Adenosine Positive C10 H13 N5 O4 267.09656 4.004 HMDB0000050 58-61-7 54923 C00212 60961 Reference-297
Adenosine monophosphate Negative C10 H14 N5 O7 P 347.06317 8.799 HMDB0000045 61-19-8 5858 C00020 6083
Allantoin Negative C4 H6 N4 O3 158.04392 7.825 HMDB0000462 97-59-6 199 C01551 204
Aminoadipic acid Positive C6 H11 N O4 161.06883 9.292 HMDB0000510 542-32-5 456 C00956 469
Arachidonic acid Negative C20 H32 O2 304.24034 1.302 HMDB0001043 506-32-1 392692 C00219 444899 Reference-2742
Argininosuccinic acid Positive C10 H18 N4 O6 290.12239 10.475 HMDB0000052 2387-71-5 16059 C03406 16950 Reference-324
Betaine Positive C5 H11 N O2 117.0789 5.966 HMDB0000043 107-43-7 242 C00719 247 Reference-894
Biotin Positive C10 H16 N2 O3 S 244.08806 3.689 HMDB0000030 58-85-5 149962 C00120 171548 Reference-336
Carnosine Positive C9 H14 N4 O3 226.10651 9.353 HMDB0000033 305-84-0 388363 C00386 439224 Reference-342
Choline Positive C5 H13 N O 103.09968 11.438 HMDB0000097 62-49-7 299 C00114 305 Reference-886
Ciprostene Positive C22 H36 O4 364.26101 1.347 Reference-4736
cis-5,8,11,14,17-Eicosapentaenoic acid Negative C20 H30 O2 302.22461 1.304 Reference-348
cis-Aconitic acid Negative C6 H6 O6 174.01637 11.125 HMDB0000072 585-84-2 558863 C00417 643757 Reference-1525
Citraconic Acid Negative C5 H6 O4 130.02654 2.916 HMDB0000634 498-23-7 553689 C02226 643798 Reference-351
Citric acid Negative C6 H8 O7 192.02703 11.435 HMDB0000094 77-92-9 305 C00158 311 Reference-352
Citrulline Positive C6 H13 N3 O3 175.09569 9.508 HMDB0000904 372-75-8 9367 C00327 9750
Corticosterone Positive C21 H30 O4 346.21412 1.69 HMDB0001547 50-22-6 5550 C02140 5753 Reference-354
Coumarin Positive C9 H6 O2 146.03688 7.711 HMDB0001218 91-64-5 13848793 C05851 323 Reference-356
Creatine Positive C4 H9 N3 O2 131.0694 8.724 HMDB0000064 57-00-1 566 C00300 586 Reference-357
Creatinine Positive C4 H7 N3 O 113.05894 4.275 HMDB0000562 60-27-5 568 C00791 588 Reference-13
Crotonic acid Negative C4 H6 O2 86.03667 8.636 Reference-2732
Cystathionine Positive C7 H14 N2 O4 S 222.06739 10.227 Reference-407
Cytidine Positive C9 H13 N3 O5 243.08541 6.83 HMDB0000089 65-46-3 5940 C00475 6175 Reference-364
Cytosine Positive C4 H5 N3 O 111.04328 5.651 HMDB0000630 71-30-7 577 C00380 597 Reference-365
D-2-Hydroxyglutaric acid Negative C5 H8 O5 148.03712 9.729 HMDB0000606 13095-47-1 388508 C01087 439391
Deoxycholic Acid Negative C24 H40 O4 392.29305 1.608 HMDB0000626 83-44-3 193196 C04483 222528 Autoprocessed-8527
Deoxyuridine Positive C9 H12 N2 O5 228.07456 3.319 HMDB0000012 951-78-0 13118 C00526 13712
D-Glucose Negative C6 H12 O6 180.06337 8.619 HMDB0000122 50-99-7 5589 C00031 5793
D-Glyceraldehyde 3-phosphate Positive C3 H7 O6 P 169.99805 9.691 HMDB0001112 142-10-9 709 C00661 729
Diaminopimelic acid Positive C7 H14 N2 O4 190.09537 10.946 HMDB0001370 583-93-7 388416 C00666 439283 Reference-1184
Dimethylglycine Positive C4 H9 N O2 103.06331 6.81 HMDB0000092 1118-68-9 653 C01026 673
DL-4-Hydroxyphenyllactic acid Negative C9 H10 O4 182.0579 3.646 Reference-312
DL-Stachydrine Positive C7 H13 N O2 143.09464 5.313 Reference-837
DL-α-Aminocaprylic acid Positive C8 H17 N O2 159.12596 3.665 Reference-1794
D-Mannose Positive C6 H12 O6 180.06342 8.131 HMDB0000169 3458-28-4 17893 C00159 18950
Docosahexaenoic acid Negative C22 H32 O2 328.24037 1.292 HMDB0002183 6217-54-5 393183 C06429 445580 Reference-6801
D-Ribose 5-phosphate Positive C5 H11 O8 P 230.01903 9.911 HMDB0001548 3615-55-2 388313 C00117 439167 Reference-1222
Ethyl myristate Negative C16 H32 O2 256.24038 1.316 Reference-2599
Glucosamine Positive C6 H13 N O5 179.07943 8.051 HMDB0001514 3416-24-8 388352 C00329 439213
Glucose 1-phosphate Positive C6 H13 O9 P 260.02997 10.356 HMDB0001586 59-56-3 388311 C00103 439165 Reference-1532
Glucose 6-phosphate Positive C6 H13 O9 P 260.02955 10.706 HMDB0001401 56-73-5 5743 C00092 5958
Glutathione Positive C10 H17 N3 O6 S 307.08349 9.18 HMDB0000125 70-18-8 111188 C00051 124886
Glycerol Negative C3 H8 O3 92.04733 4.364 HMDB0000131 56-81-5 733 C00116 753
Glycerol 3-phosphate Negative C3 H9 O6 P 172.01372 9.505 HMDB0000126 57-03-4 388308 C00093 439162 Reference-1489
Glycerophospho-N-palmitoyl ethanolamine Negative C21 H44 N O7 P 453.28597 1.698 Reference-2955
Glycine Positive C2 H5 N O2 75.03201 9.307 HMDB0000123 56-40-6 730 C00037 750
Guanidinoethyl sulfonate Positive C3 H9 N3 O3 S 167.03652 9.347 Reference-5878
Guanine Positive C5 H5 N5 O 151.04942 7.551 HMDB0000132 73-40-5 744 C00242 764 Reference-436
Guanosine Positive C10 H13 N5 O5 283.09134 7.554 HMDB0000133 118-00-3 6544 C00387 6802
Guanosine monophosphate Negative C10 H14 N5 O8 P 363.05845 10.557 HMDB0001397 85-32-5 6545 C00144 6804
Hexanoic acid Negative C6 H12 O2 116.08362 2.995 Reference-2710
Hexanoylcarnitine Positive C13 H25 N O4 259.17823 3.016 HMDB0000705 6418-78-6 4932273 6426853 Reference-883
Hippuric acid Negative C9 H9 N O3 179.05825 2.897 HMDB0000714 495-69-2 451 C01586 464 Reference-439
Histamine Positive C5 H9 N3 111.07973 12.835 HMDB0000870 51-45-6 753 C00388 774 Reference-1350
Hydroxyisocaproic acid Negative C6 H12 O3 132.07856 1.724 HMDB0000746 13748-90-8 75520 83697
Hypoxanthine Positive C5 H4 N4 O 136.03855 5.075 HMDB0000157 68-94-0 768 C00262 790 Reference-441
Indole-3-lactic acid Negative C11 H11 N O3 205.07391 2.911 Reference-450
Inosine Positive C10 H12 N4 O5 268.08052 6.256 HMDB0000195 58-63-9 5799 C00294 6021 Reference-1234
Inosinic acid Positive C10 H13 N4 O8 P 348.04671 9.883 HMDB0000175 131-99-7 8264 C00130 8582
Isoquinoline Positive C9 H7 N 129.0579 2.883 HMDB0034244 119-65-3 8098 C06323 8405 Autoprocessed-4078
L-Acetylcarnitine Positive C9 H17 N O4 203.1157 6.013 HMDB0000201 3040-38-8 21243783 C02571 1
L-Alanine Positive C3 H7 N O2 89.04768 8.68 HMDB0000161 56-41-7 5735 C00041 5950
L-Arginine Positive C6 H14 N4 O2 174.11167 13.911 HMDB0000517 74-79-3 6082 C00062 6322
L-Ascorbic acid 2-sulfate Negative C6 H8 O9 S 255.98903 8.826 Reference-1310
L-Asparagine Positive C4 H8 N2 O3 132.05349 9.05 HMDB0000168 70-47-3 6031 C00152 6267
L-Aspartic acid Positive C4 H7 N O4 133.03754 9.344 HMDB0000191 56-84-8 5745 C00049 5960 Reference-462
Lauric acid Negative C12 H24 O2 200.17767 1.355 Reference-3015
L-Carnitine Positive C7 H15 N O3 161.10514 7.665 HMDB0000062 541-15-1 2006614 C00318 2724480
L-Cysteine-S-sulfate Negative C3 H7 N O5 S2 200.97662 10.018 Reference-465
L-Cystine Positive C6 H12 N2 O4 S2 240.02376 9.692 HMDB0000192 56-89-3 60997 C00491 67678 Reference-467
L-Ergothioneine Positive C9 H15 N3 O2 S 229.0884 8.658 Reference-907
L-Glutamic acid Negative C5 H9 N O4 147.0531 9.06 HMDB0000148 56-86-0 30572 C00025 33032 Reference-470
L-Glutamine Positive C5 H10 N2 O3 146.06906 8.972 HMDB0000641 56-85-9 5746 C00064 5961 Reference-1827
L-Glutathione (reduced) Positive C10 H17 N3 O6 S 307.08351 11.752 Reference-472
L-Glutathione oxidized Positive C20 H32 N6 O12 S2 612.15166 10.995 Reference-471
L-Histidine Positive C6 H9 N3 O2 155.06949 8.654 HMDB0000177 71-00-1 6038 C00135 6274 Reference-473
Linoleic acid Negative C18 H32 O2 280.24035 1.311 HMDB0000673 60-33-3 4444105 C01595 5280450 Reference-2706
L-Isoleucine Positive C6 H13 N O2 131.09463 6.305 HMDB0000172 73-32-5 6067 C00407 6306 Reference-2244
L-Kynurenine Positive C10 H12 N2 O3 208.08481 6.185 HMDB0000684 2922-83-0 141580 C00328 161166 Reference-478
L-Lactic acid Negative C3 H6 O3 90.03168 3.467 HMDB0000190 79-33-4 96860 C00186 107689
L-Leucine Positive C6 H13 N O2 131.09463 5.96 HMDB0000687 61-90-5 5880 C00123 6106
L-Lysine Positive C6 H14 N2 O2 146.10552 13.466 HMDB0000182 56-87-1 5747 C00047 5962 Reference-3399
L-Methionine Negative C5 H11 N O2 S 149.05097 6.525 HMDB0000696 63-68-3 5907 C00073 6137
L-Phenylalanine Positive C9 H11 N O2 165.07897 5.155 HMDB0000159 63-91-2 5910 C00079 6140 Reference-8
L-Proline Positive C5 H9 N O2 115.06329 7.323 HMDB0000162 147-85-3 128566 C00148 145742
L-Serine Positive C3 H7 N O3 105.04263 9.301 HMDB0000187 56-45-1 5736 C00065 5951 Reference-480
L-Threonic acid Negative C4 H8 O5 136.03711 10.343 HMDB0062620 7306-96-9 C01620 5460407 Reference-1314
L-Threonine Positive C4 H9 N O3 119.05826 8.355 HMDB0000167 72-19-5 6051 C00188 6288 Reference-1826
L-Tryptophan Positive C11 H12 N2 O2 204.08986 6.865 HMDB0000929 73-22-3 6066 C00078 6305 Reference-1830
L-Valine Positive C5 H11 N O2 117.0789 7.157 HMDB0000883 72-18-4 6050 C00183 6287 Reference-2570
Malic acid Negative C4 H6 O5 134.02146 10.185 HMDB0000744 6915-15-7 510 C00711 525
Methionine sulfoxide Positive C5 H11 N O3 S 165.04601 7.803 HMDB0002005 62697-73-8 824 847 Reference-487
Methylimidazoleacetic acid Positive C6 H8 N2 O2 140.0586 3.901 HMDB0002820 2625-49-2 68319 C05828 75810 Reference-491
Metronidazole-OH Positive C6 H9 N3 O4 187.05934 2.803 Reference-2741
Myo-inositol Negative C6 H12 O6 180.06338 9.986 HMDB0000211 87-89-8 10239179 C00137
Myristic acid Negative C14 H28 O2 228.20907 1.334 HMDB0000806 544-63-8 10539 C06424 11005 Reference-6728
N2-Methylguanosine Negative C11 H15 N5 O5 297.10687 1.632 Reference-163
N4-Acetylcytidine Positive C11 H15 N3 O6 285.0958 3.494 HMDB0005923 3768-18-1 96702 107461 Reference-500
N6,N6,N6-Trimethyl-L-lysine Positive C9 H20 N2 O2 188.1525 12.245 HMDB0001325 19253-88-4 389120 C03793 440120 Reference-909
N6-Acetyl-L-lysine Positive C8 H16 N2 O3 188.11606 7.58 HMDB0000206 692-04-6 83801 C02727 92832 Reference-501
N-Acetylglutamic acid Negative C7 H11 N O5 189.06362 9.074 HMDB0001138 1188-37-0 180 C00624 185
N-Acetyl-L-alanine Positive C5 H9 N O3 131.05833 3.698 HMDB0000766 97-69-8 79449 88064
N-Acetyl-L-aspartic acid Negative C6 H9 N O5 175.04804 9.342 HMDB0000812 997-55-7 58576 C01042 65065
N-Acetyl-L-methionine Negative C7 H13 N O3 S 191.06167 2.871 HMDB0011745 65-82-7 5945 C02712 6180 Reference-1377
N-Acetylneuraminic acid Positive C11 H19 N O9 309.10559 8.082 HMDB0000230 131-48-6 392810 C19910 445063 Reference-1249
N-Acetylornithine Positive C7 H14 N2 O3 174.1005 7.98 HMDB0003357 6205-08-9 388369 C00437 439232 Reference-513
N-Alpha-acetyllysine Positive C8 H16 N2 O3 188.116 8.847 HMDB0000446 1946-82-3 167134 C12989 192590
N-Benzylformamide Positive C8 H9 N O 135.06847 7.71 Reference-817
Nicotinamide Positive C6 H6 N2 O 122.04799 2.931 Reference-517
Nicotinic acid Positive C6 H5 N O2 123.03212 3.047 HMDB0001488 59-67-6 913 C00253 938 Reference-519
Oleic acid Negative C18 H34 O2 282.25589 1.307 HMDB0000207 112-80-1 393217 C00712 445639 Reference-10
Oleoyl-L-α-lysophosphatidic acid Negative C21 H41 O7 P 436.25924 1.749 Reference-1474
Ornithine Positive C5 H12 N2 O2 132.08989 12.655 HMDB0000214 3184-13-2 6026 C00077 6262 Reference-531
Oxoglutaric acid Negative C5 H6 O5 146.02146 9.885 HMDB0000208 328-50-7 50 C00026 51
Palmitoyl sphingomyelin Positive C39 H79 N2 O6 P 702.56728 1.619 HMDB0061712 Reference-4865
Palmitoylcarnitine Positive C23 H45 N O4 399.33462 1.731 Reference-2936
Pantothenic acid_1 Positive C9 H17 N O5 219.11066 3.171 HMDB0000210 79-83-4 963 C00864 988 Reference-536
Pantothenic acid_2 Positive C9 H17 N O5 219.11065 1.805 HMDB0000210 79-83-4 963 C00864 988 Reference-536
Pentadecanoic acid Negative C15 H30 O2 242.22478 1.327 HMDB0000826 1002-84-2 13249 C16537 13849 Reference-3102
Phenylacetylglycine Positive C10 H11 N O3 193.07416 2.916 HMDB0000821 500-98-1 61452 C05598 68144 Reference-540
Phenyllactic acid Negative C9 H10 O3 166.06293 1.675 HMDB0000779 828-01-3 3715 C01479 3848
Phosphoenolpyruvic acid Positive C3 H5 O6 P 167.98244 11.226 HMDB0000263 138-08-9 980 C00074 1005
Pipecolic acid Positive C6 H11 N O2 129.07902 7.127 HMDB0000070 535-75-1 826 C00408 849 Reference-548
PLK Positive C17 H32 N4 O4 356.24187 12.099 Autoprocessed-8286
Prolylleucine Positive C11 H20 N2 O3 228.14722 4.839 Reference-559
Propionylcarnitine Positive C10 H19 N O4 217.13133 4.794 HMDB0000824 17298-37-2 96904 C03017 107738 Reference-884
Pseudouridine Negative C9 H12 N2 O6 244.06957 6.891 HMDB0000767 1445-07-4 14319 C02067 15047 Reference-333
Pyruvic acid Negative C3 H4 O3 88.01604 2.905 HMDB0000243 127-17-3 1031 C00022 1060 Reference-1264
Quinolinic acid Positive C7 H5 N O4 167.02192 9.643 HMDB0000232 89-00-9 1037 C03722 1066
Riboflavin Positive C17 H20 N4 O6 376.13775 3.78 HMDB0000244 83-88-5 431981 C00255 493570
S-Adenosylhomocysteine Positive C14 H20 N6 O5 S 384.1211 8.226 HMDB0000939 979-92-0 388301 C00021 439155 Reference-592
S-Adenosylmethionine Positive C15 H22 N6 O5 S 398.13684 9.832 HMDB0001185 485-80-3 21169292 C00019 16757548 Reference-896
Sarcosine Positive C3 H7 N O2 89.04768 8.208 HMDB0000271 107-97-1 1057 C00213 1088
Serotonin Positive C10 H12 N2 O 176.09493 14.094 HMDB0000259 50-67-9 5013 C00780 5202 Reference-123
Skatole Positive C9 H9 N 131.07352 6.87 Reference-215
Succinic acid Negative C4 H6 O4 118.02655 9.606 HMDB0000254 110-15-6 1078 C00042 1110
Symmetric dimethylarginine Positive C8 H18 N4 O2 202.14306 11.948 HMDB0003334 30344-00-4 147942 169148
Taurine Negative C2 H7 N O3 S 125.01454 8.49 HMDB0000251 107-35-7 1091 C00245 1123 Reference-654
Taurochenodeoxycholic Acid (sodium salt) Negative C26 H45 N O6 S 499.29726 1.438 Autoprocessed-8427
Taurocholic acid Positive C26 H45 N O7 S 515.29132 1.657 HMDB0000036 81-24-3 6423 C05122 6675 Reference-923
Thiamine Positive C12 H16 N4 O S 264.10428 11.609 HMDB0000235 59-43-8 1098 C00378 1130 Reference-827
Thymine Negative C5 H6 N2 O2 126.04283 2.911 HMDB0000262 65-71-4 1103 C00178 1135 Reference-677
trans-10-Heptadecenoic Acid Negative C17 H32 O2 268.24041 1.312 Autoprocessed-8519
Trigonelline Positive C7 H7 N O2 137.04763 6.482 HMDB0000875 535-83-1 5369 C01004 5570 Reference-806
Trimethylamine Positive C3 H9 N 59.07365 8.606 HMDB0000906 75-50-3 1114 C00565 1146
Trimethylamine N-oxide Positive C3 H9 N O 75.06836 5.328 HMDB0000925 1184-78-7 1113 C01104 1145
Trolox Negative C14 H18 O4 250.12061 1.432 Reference-2532
Uracil Negative C4 H4 N2 O2 112.0272 3.316 HMDB0000300 66-22-8 1141 C00106 1174 Reference-2531
Urea Positive C H4 N2 O 60.03244 4.896 HMDB0000294 57-13-6 1143 C00086 1176 Reference-2678
Uric acid Negative C5 H4 N4 O3 168.02831 7.585 HMDB0000289 69-93-2 1142 C00366 1175 Reference-753
Uridine Negative C9 H12 N2 O6 244.06957 4.749 HMDB0000296 58-96-8 5807 C00299 6029 Reference-1408
Uridine 5'-monophosphate Positive C9 H13 N2 O9 P 324.03549 9.591 HMDB0000288 58-97-9 5808 C00105 6030
Urocanic acid Positive C6 H6 N2 O2 138.04297 6.69 HMDB0000301 104-98-3 643824 C00785 736715 Reference-770
Xanthine Negative C5 H4 N4 O2 152.03335 6.276 HMDB0000292 69-89-6 1151 C00385 1188 Reference-781
Xanthosine Positive C10 H12 N4 O6 284.07546 7.405 HMDB0000299 146-80-5 58484 C01762 64959 Reference-1429
Υ-L-Glutamyl-L-glutamic acid Positive C10 H16 N2 O7 276.0956 10.716 Reference-1223
METABOLITES_END
#END