#METABOLOMICS WORKBENCH astasz_20240117_082745 DATATRACK_ID:4586 STUDY_ID:ST003045 ANALYSIS_ID:AN004995 PROJECT_ID:PR001895 VERSION 1 CREATED_ON January 18, 2024, 9:47 am #PROJECT PR:PROJECT_TITLE Proteomic and metabolomic signatures of rectal tumor discriminate patients with PR:PROJECT_TITLE different responses to preoperative radiotherapy PR:PROJECT_SUMMARY Background: Neoadjuvant radiotherapy (neo-RT) is widely used in locally advanced PR:PROJECT_SUMMARY rectal cancer (LARC) as a component of radical treatment. Despite the advantages PR:PROJECT_SUMMARY of neo-RT, which typically improves outcomes in LARC patients, the lack of PR:PROJECT_SUMMARY reliable biomarkers that predict response and monitor the efficacy of therapy, PR:PROJECT_SUMMARY can result in the application of unnecessary aggressive therapy affecting PR:PROJECT_SUMMARY patients’ quality of life. Hence, the search for molecular biomarkers for PR:PROJECT_SUMMARY assessing the radio responsiveness of this cancer represents a relevant issue. PR:PROJECT_SUMMARY Methods: Here, we combined proteomic and metabolomic approaches to identify PR:PROJECT_SUMMARY molecular signatures, which could discriminate LARC tumors with good and poor PR:PROJECT_SUMMARY responses to neo-RT. Results: The integration of data on differentially PR:PROJECT_SUMMARY accumulated proteins and metabolites made it possible to identify disrupted PR:PROJECT_SUMMARY metabolic pathways and signaling processes connected with response to PR:PROJECT_SUMMARY irradiation, including ketone bodies synthesis and degradation, purine PR:PROJECT_SUMMARY metabolism, energy metabolism, degradation of fatty acid, amino acid metabolism, PR:PROJECT_SUMMARY and focal adhesion. Moreover, we proposed multi-component panels of proteins and PR:PROJECT_SUMMARY metabolites which could serve as a solid base to develop biomarkers for PR:PROJECT_SUMMARY monitoring and predicting the efficacy of preoperative RT in rectal cancer PR:PROJECT_SUMMARY patients. Conclusions: We proved that an integrated multi-omic approach presents PR:PROJECT_SUMMARY a valid look at the analysis of the global response to cancer treatment from the PR:PROJECT_SUMMARY perspective of metabolomic reprogramming. PR:INSTITUTE Institute of Bioorganic Chemistry Polish Academy of Sciences PR:LAST_NAME Wojakowska PR:FIRST_NAME Anna PR:ADDRESS Noskowskiego 12/14, Poznan, Greater Poland, 61-704, Poland PR:EMAIL astasz@ibch.poznan.pl PR:PHONE +48616653051 #STUDY ST:STUDY_TITLE Proteomic and metabolomic signatures of rectal tumor discriminate patients with ST:STUDY_TITLE different responses to preoperative radiotherapy ST:STUDY_SUMMARY Background: Neoadjuvant radiotherapy (neo-RT) is widely used in locally advanced ST:STUDY_SUMMARY rectal cancer (LARC) as a component of radical treatment. Despite the advantages ST:STUDY_SUMMARY of neo-RT, which typically improves outcomes in LARC patients, the lack of ST:STUDY_SUMMARY reliable biomarkers that predict response and monitor the efficacy of therapy, ST:STUDY_SUMMARY can result in the application of unnecessary aggressive therapy affecting ST:STUDY_SUMMARY patients’ quality of life. Hence, the search for molecular biomarkers for ST:STUDY_SUMMARY assessing the radio responsiveness of this cancer represents a relevant issue. ST:STUDY_SUMMARY Methods: Here, we combined proteomic and metabolomic approaches to identify ST:STUDY_SUMMARY molecular signatures, which could discriminate LARC tumors with good and poor ST:STUDY_SUMMARY responses to neo-RT. Results: The integration of data on differentially ST:STUDY_SUMMARY accumulated proteins and metabolites made it possible to identify disrupted ST:STUDY_SUMMARY metabolic pathways and signaling processes connected with response to ST:STUDY_SUMMARY irradiation, including ketone bodies synthesis and degradation, purine ST:STUDY_SUMMARY metabolism, energy metabolism, degradation of fatty acid, amino acid metabolism, ST:STUDY_SUMMARY and focal adhesion. Moreover, we proposed multi-component panels of proteins and ST:STUDY_SUMMARY metabolites which could serve as a solid base to develop biomarkers for ST:STUDY_SUMMARY monitoring and predicting the efficacy of preoperative RT in rectal cancer ST:STUDY_SUMMARY patients. Conclusions: We proved that an integrated multi-omic approach presents ST:STUDY_SUMMARY a valid look at the analysis of the global response to cancer treatment from the ST:STUDY_SUMMARY perspective of metabolomic reprogramming. ST:INSTITUTE Institute of Bioorganic Chemistry Polish Academy of Sciences ST:LAST_NAME Wojakowska ST:FIRST_NAME Anna ST:ADDRESS Noskowskiego 12/14, Poznan, Greater Poland, 61-704, Poland ST:EMAIL astasz@ibch.poznan.pl ST:PHONE +48616653051 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENDER Male and female #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - PR_260 Experimental factor:PR RAW_FILE_NAME=PR_260.cdf SUBJECT_SAMPLE_FACTORS - PR_398 Experimental factor:PR RAW_FILE_NAME=PR_398.cdf SUBJECT_SAMPLE_FACTORS - PR_401 Experimental factor:PR RAW_FILE_NAME=PR_401.cdf SUBJECT_SAMPLE_FACTORS - PR_12 Experimental factor:PR RAW_FILE_NAME=PR_12.cdf SUBJECT_SAMPLE_FACTORS - PR_92 Experimental factor:PR RAW_FILE_NAME=PR_92.cdf SUBJECT_SAMPLE_FACTORS - PR_100 Experimental factor:PR RAW_FILE_NAME=PR_100.cdf SUBJECT_SAMPLE_FACTORS - PR_148 Experimental factor:PR RAW_FILE_NAME=PR_148.cdf SUBJECT_SAMPLE_FACTORS - PR_150 Experimental factor:PR RAW_FILE_NAME=PR_150.cdf SUBJECT_SAMPLE_FACTORS - GR_50 Experimental factor:GR RAW_FILE_NAME=GR_50.cdf SUBJECT_SAMPLE_FACTORS - GR_63 Experimental factor:GR RAW_FILE_NAME=GR_63.cdf SUBJECT_SAMPLE_FACTORS - GR_153 Experimental factor:GR RAW_FILE_NAME=GR_153.cdf SUBJECT_SAMPLE_FACTORS - GR_186 Experimental factor:GR RAW_FILE_NAME=GR_186.cdf SUBJECT_SAMPLE_FACTORS - GR_282 Experimental factor:GR RAW_FILE_NAME=GR_282.cdf SUBJECT_SAMPLE_FACTORS - GR_296 Experimental factor:GR RAW_FILE_NAME=GR_296.cdf SUBJECT_SAMPLE_FACTORS - GR_384 Experimental factor:GR RAW_FILE_NAME=GR_384.cdf SUBJECT_SAMPLE_FACTORS - GR_386 Experimental factor:GR RAW_FILE_NAME=GR_386.cdf SUBJECT_SAMPLE_FACTORS - GR_406 Experimental factor:GR RAW_FILE_NAME=GR_406.cdf SUBJECT_SAMPLE_FACTORS - GR_415 Experimental factor:GR RAW_FILE_NAME=GR_415.cdf #COLLECTION CO:COLLECTION_SUMMARY Tissue samples were taken from 24 LARC patients diagnosed with adenocarcinoma CO:COLLECTION_SUMMARY and treated at Maria Skłodowska-Curie National Research Institute of Oncology, CO:COLLECTION_SUMMARY Gliwice Branch. All patients were given neo-RT in a total dose of 39-54Gy. CO:COLLECTION_SUMMARY Tissue samples were collected between 2012 and 2014, directly during a standard CO:COLLECTION_SUMMARY surgical treatment; resected tissue samples were immediately frozen and kept at CO:COLLECTION_SUMMARY -80 °C until analysis performed in 2020. The histology of three tissue slices CO:COLLECTION_SUMMARY (from the edges and center of the studied tissue sample) was assessed by an CO:COLLECTION_SUMMARY experienced pathologist for the percentage of tumor cells in each case. TRG CO:COLLECTION_SUMMARY assessed routinely in resected tumors reflected the area of residual tumor cells CO:COLLECTION_SUMMARY compared to the fibrotic area: TRG0 - complete response/no residual tumor, TRG1 CO:COLLECTION_SUMMARY - 10% of residual tumor, TRG2 - 10-50% of residual tumor, and TRG3 - >50% of CO:COLLECTION_SUMMARY residual tumor. Depending on the response to the treatment and the presence of CO:COLLECTION_SUMMARY tumor cells, collected samples were classified into two groups: good responders CO:COLLECTION_SUMMARY (GR) – 12 patients with RT-sensitive tumors (TRG 0-1), and poor responders CO:COLLECTION_SUMMARY (PR) - 12 patients with RT-resistant tumors (TRG 2-3). CO:SAMPLE_TYPE Rectum #TREATMENT TR:TREATMENT_SUMMARY All patients were given neo-RT in a total dose of 39-54Gy. Tissue samples were TR:TREATMENT_SUMMARY collected between 2012 and 2014, directly during a standard surgical treatment; TR:TREATMENT_SUMMARY resected tissue samples were immediately frozen and kept at -80 °C until TR:TREATMENT_SUMMARY analysis performed in 2020. The histology of three tissue slices (from the edges TR:TREATMENT_SUMMARY and center of the studied tissue sample) was assessed by an experienced TR:TREATMENT_SUMMARY pathologist for the percentage of tumor cells in each case. TRG assessed TR:TREATMENT_SUMMARY routinely in resected tumors reflected the area of residual tumor cells compared TR:TREATMENT_SUMMARY to the fibrotic area: TRG0 - complete response/no residual tumor, TRG1 - 10% of TR:TREATMENT_SUMMARY residual tumor, TRG2 - 10-50% of residual tumor, and TRG3 - >50% of residual TR:TREATMENT_SUMMARY tumor. Depending on the response to the treatment and the presence of tumor TR:TREATMENT_SUMMARY cells, collected samples were classified into two groups: good responders (GR) TR:TREATMENT_SUMMARY – 12 patients with RT-sensitive tumors (TRG 0-1), and poor responders (PR) - TR:TREATMENT_SUMMARY 12 patients with RT-resistant tumors (TRG 2-3). #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 50 mg of pulverized tissue was extracted using 200 ul each of hexane, SP:SAMPLEPREP_SUMMARY chloroform, methylene chloride, and methanol. The mixture was sonicated for 10 SP:SAMPLEPREP_SUMMARY minutes each time after adding organic solvent, then centrifuged for 10 min at SP:SAMPLEPREP_SUMMARY 11,000 x g at 4°C, and dried in a vacuum centrifuge. The dried extract was then SP:SAMPLEPREP_SUMMARY subjected to derivatization by adding 40 μl of methoxyamine hydrochloride in SP:SAMPLEPREP_SUMMARY pyridine (20 mg/ml) and incubated for 1.5h at 37 °C. Next, in the second SP:SAMPLEPREP_SUMMARY derivatization step, 90 μl of N-Trimethylsilyl-N-methyl trifluoroacetamide was SP:SAMPLEPREP_SUMMARY added, and samples were incubated at 37 °C for another 30 min. After SP:SAMPLEPREP_SUMMARY derivatization, samples were immediately subjected to a GC/MS analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY The GC-MS system (TRACE 1310 GC oven with TSQ8000 triple quad MS from Thermo CH:CHROMATOGRAPHY_SUMMARY Scientific, USA) with a DB-5MS column (30 m 0.25 mm 0.25 m) (J & W Scientific, CH:CHROMATOGRAPHY_SUMMARY Agilent Technologies, Palo Alto, California, USA) was used to separate and CH:CHROMATOGRAPHY_SUMMARY analyze metabolites. The following conditions were maintained for the gradient CH:CHROMATOGRAPHY_SUMMARY during chromatographic separation: 2 minutes at 70°C, followed by 10 minutes at CH:CHROMATOGRAPHY_SUMMARY 300°C, at 300°C. The source temperature was set to 250°C, the column CH:CHROMATOGRAPHY_SUMMARY interface was maintained at 250°C, and the PTV injector was used to inject the CH:CHROMATOGRAPHY_SUMMARY sample with a temperature gradient from 40 to 250°C. CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Thermo Trace 1310 CH:COLUMN_NAME Agilent DB5-MS (30m x 0.25mm, 0.25um) CH:SOLVENT_A - CH:SOLVENT_B - CH:FLOW_GRADIENT - CH:FLOW_RATE 1.2 ml/min CH:COLUMN_TEMPERATURE 250 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo TSQ8000 MS:INSTRUMENT_TYPE GC QQQ MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:MS_COMMENTS The electron ionization energy of the ion source, which operated in the range of MS:MS_COMMENTS 50-850 m/z, was set at 70 eV. The mixture of retention indexes (RI) containing MS:MS_COMMENTS alkanes was run before relevant analyses. Raw data files were analyzed using MS:MS_COMMENTS MSDial software (v. 4.92). The correction against the alkane series mixture MS:MS_COMMENTS (C-10-36) was implemented directly in MS Dial to generate the RI for each MS:MS_COMMENTS compound. The 28,220 records in the MSP database from the CompMS site were used MS:MS_COMMENTS to identify small molecules. Metabolite was considered as identified if the MS:MS_COMMENTS similarity index (SI) was above 80%. The following analyses did not include the MS:MS_COMMENTS identified artifacts (alkanes, column bleed, plasticizers, MSTFA, and reagents). MS:MS_COMMENTS Results that had been normalized (by applying the TIC approach) were exported MS:MS_COMMENTS and used in statistical analyses #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS normalized intensity MS_METABOLITE_DATA_START Samples GR_50 GR_63 GR_153 GR_186 GR_282 GR_296 GR_384 GR_386 GR_406 GR_415 PR_260 PR_398 PR_401 PR_12 PR_92 PR_100 PR_148 PR_150 Factors Experimental factor:GR Experimental factor:GR Experimental factor:GR Experimental factor:GR Experimental factor:GR Experimental factor:GR Experimental factor:GR Experimental factor:GR Experimental factor:GR Experimental factor:GR Experimental factor:PR Experimental factor:PR Experimental factor:PR Experimental factor:PR Experimental factor:PR Experimental factor:PR Experimental factor:PR Experimental factor:PR 1,5-Anhydrosorbitol 6.17E+05 3.97E+05 4.43E+05 7.06E+05 3.13E+05 1.17E+06 7.23E+05 4.16E+05 3.14E+05 3.73E+05 6.74E+05 1.39E+05 8.15E+04 3.95E+05 3.12E+05 1.65E+05 4.30E+05 1.89E+05 MG(18:1(9Z)/0:0/0:0) 2.80E+05 2.32E+05 1.79E+05 1.57E+05 1.20E+05 1.93E+05 1.12E+05 7.53E+04 2.89E+05 9.35E+04 6.47E+04 6.01E+04 1.19E+05 1.82E+05 4.13E+05 2.07E+05 1.15E+05 6.69E+04 MG(16:0/0:0/0:0) 1.73E+05 2.17E+05 2.28E+05 3.59E+05 1.92E+05 5.01E+05 2.45E+05 2.47E+05 2.01E+05 2.27E+05 5.60E+04 4.22E+04 7.33E+04 1.10E+05 2.28E+05 1.03E+05 7.45E+04 3.69E+04 Glycerol 1-octadecanoate 2.22E+06 2.22E+05 1.88E+05 2.01E+05 1.18E+05 4.11E+05 2.64E+05 2.57E+06 1.07E+06 7.41E+05 8.80E+04 7.96E+04 1.87E+05 4.88E+04 1.17E+05 1.15E+05 1.34E+05 5.41E+04 2-Aminoisobutyric acid 1.06E+06 9.16E+04 9.17E+04 1.44E+05 5.34E+04 6.17E+04 4.79E+04 9.93E+06 1.35E+06 1.92E+05 2.51E+05 5.77E+04 2.29E+05 1.84E+04 4.52E+04 3.53E+04 7.25E+04 5.33E+04 2-hydroxyglutaric acid 2.81E+05 2.14E+05 2.80E+05 1.29E+05 1.39E+05 4.34E+05 4.26E+05 6.63E+05 2.08E+05 3.86E+05 3.83E+04 1.12E+05 1.57E+05 5.23E+04 7.86E+04 1.41E+05 8.92E+04 5.89E+04 MG(0:0/18:1(9Z)/0:0) 2.55E+05 2.54E+05 2.97E+05 5.13E+05 2.66E+05 5.10E+05 1.58E+05 1.20E+05 9.14E+04 9.98E+04 3.62E+04 1.82E+04 3.17E+04 2.23E+05 2.84E+05 3.94E+05 9.59E+05 3.09E+04 MG(0:0/16:0/0:0) 8.08E+04 1.02E+05 1.02E+05 1.07E+05 6.53E+04 1.51E+05 8.99E+04 1.03E+05 8.14E+04 9.67E+04 2.10E+04 2.08E+04 3.47E+04 1.02E+05 1.59E+05 1.45E+05 6.08E+04 2.72E+04 Beta-Aminopropionitrile 2.38E+06 3.72E+06 2.40E+06 6.07E+06 2.45E+06 3.88E+06 2.58E+06 1.17E+06 9.84E+05 1.50E+06 7.15E+05 9.88E+05 1.42E+06 1.70E+06 8.89E+05 9.79E+05 1.30E+06 8.38E+05 Hydroxypropionic acid 9.69E+05 1.01E+06 1.52E+06 7.79E+04 5.15E+06 1.37E+06 1.41E+06 6.87E+05 6.95E+05 5.19E+05 2.28E+05 2.32E+06 2.18E+06 6.52E+03 5.19E+03 2.48E+04 4.51E+04 1.12E+05 3-Phosphoglyceric acid 2.38E+05 7.20E+04 3.69E+05 1.08E+05 4.93E+04 1.81E+05 3.57E+05 4.75E+05 1.53E+05 3.78E+05 1.00E+05 6.57E+03 1.86E+04 3.27E+05 5.78E+04 2.05E+04 7.92E+05 7.03E+04 4-Hydroxybutyric acid 6.40E+05 3.42E+05 3.56E+05 2.57E+05 1.18E+05 4.79E+05 4.52E+05 3.78E+05 3.53E+05 2.94E+05 2.74E+05 3.09E+05 7.30E+05 3.06E+04 9.47E+04 6.66E+04 9.81E+04 1.68E+05 Dihydrouracil 6.74E+03 2.15E+03 1.47E+05 1.30E+06 4.23E+03 1.06E+05 7.25E+04 4.07E+05 4.67E+03 7.42E+03 7.38E+04 1.04E+06 3.96E+06 6.42E+04 2.48E+06 2.64E+06 1.14E+05 5.10E+04 5-Aminopentanoic acid 3.66E+05 7.34E+04 3.82E+04 2.38E+05 6.14E+03 5.24E+04 4.19E+04 7.14E+05 5.06E+04 4.30E+04 1.96E+04 3.43E+04 2.39E+04 3.82E+04 7.00E+04 7.70E+04 4.14E+03 6.46E+03 Acetaminophen 3.13E+03 3.80E+02 5.90E+02 2.42E+02 2.55E+02 1.14E+03 6.63E+02 6.92E+04 4.56E+04 4.97E+02 1.19E+03 3.43E+03 2.72E+03 5.26E+02 8.51E-03 2.29E+02 6.13E+01 4.31E+02 L-Alanine 2.52E+05 3.87E+05 4.98E+05 2.12E+06 4.85E+05 6.53E+05 4.84E+05 2.50E+05 8.27E+05 9.11E+05 2.09E+06 4.49E+05 5.84E+05 9.03E+05 5.64E+05 9.06E+05 1.19E+06 3.13E+06 Aminoadipic acid 1.14E+05 3.46E+04 5.44E+04 7.58E+04 5.62E+04 1.40E+05 7.09E+04 1.75E+04 1.60E+04 5.75E+04 9.66E+03 3.40E+04 2.35E+05 4.36E+02 6.99E+01 3.10E+02 3.64E+02 1.51E+03 Oxoglutaric acid 3.76E+06 9.22E+06 1.46E+06 2.27E+06 7.20E+05 4.57E+08 1.84E+07 2.77E+06 3.84E+06 4.47E+06 4.34E+05 1.04E+06 1.01E+06 5.18E+04 6.81E+04 1.74E+05 1.48E+05 1.94E+05 Alpha-Tocopherol 3.98E+05 6.22E+05 1.28E+06 7.57E+06 1.63E+06 7.60E+05 2.91E+05 2.17E+05 6.94E+04 1.21E+06 1.40E+06 1.78E+04 8.48E+04 3.78E+05 1.83E+05 3.86E+05 1.02E+05 3.67E+04 Aminomalonic acid 3.43E+05 1.59E+05 1.44E+05 5.11E+05 2.18E+05 2.88E+05 3.54E+06 7.72E+05 6.97E+04 6.06E+05 2.65E+05 2.98E+05 2.87E+05 7.85E+03 3.81E+03 2.03E+04 1.21E+05 4.78E+04 Arachidonic acid 1.24E+06 1.20E+06 9.59E+05 1.83E+06 6.54E+05 1.55E+06 6.48E+05 7.66E+05 5.20E+05 6.06E+05 2.02E+05 1.13E+05 1.45E+05 7.17E+05 5.61E+05 6.61E+05 8.16E+05 1.79E+05 Ascorbic acid 4.61E+06 1.99E+06 1.86E+06 1.07E+07 1.72E+06 4.54E+06 4.50E+06 6.79E+06 5.02E+06 5.27E+06 3.74E+06 2.83E+05 3.56E+05 1.51E+06 2.18E+06 1.61E+06 2.48E+06 3.27E+05 L-Asparagine 9.53E+04 1.13E+05 5.87E+04 1.91E+05 1.03E+05 1.72E+05 9.02E+04 2.35E+04 2.68E+04 1.75E+05 4.21E+04 3.86E+04 8.42E+04 3.21E+03 6.45E+02 2.39E+03 4.04E+03 7.86E+03 L-Aspartic acid 1.30E+06 5.70E+05 4.76E+05 5.21E+06 1.25E+06 2.59E+06 1.83E+06 5.57E+05 1.10E+06 2.88E+06 1.71E+06 4.03E+05 6.91E+05 4.58E+04 4.19E+04 1.12E+05 1.64E+05 2.35E+05 D(-)-beta-hydroxy butyric acid 5.16E+06 8.99E+06 2.62E+07 9.22E+07 9.76E+06 8.74E+07 1.03E+07 3.92E+06 7.65E+06 1.03E+06 2.28E+06 7.34E+06 4.95E+06 3.34E+07 7.68E+06 3.52E+07 8.25E+06 4.35E+06 3-Oxoadipic acid 1.81E+06 1.46E+05 2.21E+05 1.27E+05 9.03E+04 4.58E+05 5.21E+06 5.81E+05 7.75E+05 5.91E+05 1.62E+05 1.37E+05 2.24E+05 1.33E+04 9.67E+03 8.92E+04 2.99E+04 4.63E+04 Cadaverine 1.92E+06 1.30E+06 1.16E+06 3.65E+06 1.12E+06 1.78E+06 1.74E+06 1.94E+06 1.05E+06 8.01E+05 2.49E+05 1.71E+05 2.43E+05 3.64E+05 3.90E+05 5.31E+05 2.66E+05 1.81E+05 Caffeic acid 6.50E+03 2.57E+03 8.92E+02 1.89E+03 1.03E+03 1.58E+03 5.00E+03 1.03E+04 7.71E+03 8.75E+03 6.44E+02 1.35E+04 9.91E+02 5.79E+03 7.39E+03 7.15E+02 1.28E+04 8.51E+03 L-Carnitine 1.61E+05 1.62E+05 8.87E+04 1.21E+05 1.27E+04 1.15E+05 1.11E+05 1.04E+05 8.37E+04 7.44E+04 2.74E+05 1.60E+05 2.87E+05 2.37E+05 4.93E+05 3.78E+05 2.94E+05 4.19E+05 Cellobiose 2.43E+04 1.01E+04 1.02E+04 2.12E+04 2.93E+03 2.20E+04 1.22E+06 2.57E+04 7.96E+04 3.21E+04 1.41E+03 1.35E+03 8.55E+02 8.55E+03 2.12E+04 2.54E+03 1.89E+03 7.52E+03 Eicosenoic acid 9.04E+04 9.20E+04 7.12E+04 8.35E+04 4.90E+04 1.46E+05 8.48E+04 1.09E+05 1.27E+05 1.24E+05 4.04E+04 4.43E+04 7.18E+04 2.51E+03 3.93E+03 8.28E+03 7.73E+03 1.16E+04 Citric acid 1.36E+06 7.66E+05 9.39E+05 3.42E+06 1.36E+06 1.63E+06 3.73E+06 9.99E+05 9.10E+05 1.46E+06 1.50E+05 9.40E+04 1.33E+05 1.30E+05 5.29E+04 4.20E+04 5.27E+04 7.90E+04 Creatinine 1.69E+07 6.30E+05 1.93E+06 8.96E+05 1.39E+06 1.79E+06 9.38E+05 4.50E+04 2.29E+05 3.12E+06 2.47E+04 1.39E+06 1.79E+06 1.23E+04 4.09E+04 7.98E+04 2.08E+04 1.89E+05 L-Cysteine 6.73E+06 7.97E+04 9.58E+04 4.51E+05 1.43E+05 4.28E+05 1.88E+05 1.03E+04 1.06E+06 6.33E+05 1.30E+05 1.16E+05 1.27E+05 1.79E+05 1.16E+05 1.48E+05 1.35E+05 8.42E+04 Cysteinylglycine 3.28E+04 2.56E+04 3.10E+04 1.82E+06 3.91E+04 3.09E+06 5.20E+04 6.36E+04 7.39E+04 3.01E+04 4.65E+06 1.57E+04 3.56E+06 4.12E+06 4.85E+06 7.90E+04 4.36E+06 3.62E+06 Cytidine monophosphate 6.66E+04 8.75E+04 5.23E+04 7.60E+04 3.00E+04 1.45E+05 5.17E+04 5.80E+04 6.16E+04 2.75E+04 1.49E+04 8.86E+03 1.80E+04 8.31E+04 4.53E+04 6.09E+04 4.06E+04 1.48E+04 Cytosine 5.19E+04 9.36E+04 1.37E+05 9.57E+05 4.76E+05 3.32E+05 1.73E+05 1.57E+05 5.20E+04 5.81E+04 2.00E+03 1.52E+04 5.49E+03 5.51E+02 7.69E+02 1.86E+03 3.36E+02 2.41E+03 L-Dehydroascorbic acid 1.30E+07 1.78E+07 3.80E+05 2.08E+06 3.78E+05 1.70E+06 1.72E+07 1.57E+06 9.04E+05 3.55E+05 4.01E+05 4.34E+05 5.76E+05 1.96E+04 1.28E+05 3.67E+05 1.35E+05 2.15E+05 Erythrono-1,4-lactone 4.83E+05 3.37E+05 1.41E+05 3.81E+05 2.09E+05 3.24E+05 4.45E+05 4.72E+05 7.53E+05 5.26E+05 4.96E+05 1.75E+05 2.68E+05 6.15E+05 4.75E+05 4.14E+05 6.52E+05 8.14E+05 Ethanolamine 2.04E+07 1.88E+06 2.07E+06 2.94E+07 1.50E+06 1.54E+07 1.39E+07 6.18E+06 8.40E+06 1.13E+07 8.99E+06 2.58E+06 5.25E+06 1.50E+06 8.89E+06 7.15E+06 3.81E+06 5.12E+06 D-Fructose 1.06E+05 4.92E+04 4.46E+04 7.98E+04 3.70E+04 1.75E+05 5.00E+04 1.36E+05 7.01E+04 6.98E+05 1.38E+04 1.53E+04 3.19E+04 5.30E+04 1.56E+05 5.58E+04 2.96E+04 3.33E+04 Fructose 6-phosphate 2.50E+05 7.02E+04 1.62E+04 5.99E+04 4.51E+04 9.68E+04 1.11E+06 1.26E+06 1.33E+05 8.14E+04 2.16E+04 6.70E+03 1.62E+04 5.15E+04 2.42E+06 6.04E+04 1.89E+04 8.13E+03 Fucose 2.67E+05 1.62E+05 5.08E+04 8.30E+05 8.19E+04 2.08E+06 1.72E+05 5.80E+05 4.56E+06 3.97E+05 3.93E+05 1.78E+05 3.19E+04 9.96E+05 2.33E+05 2.20E+05 1.35E+06 1.53E+05 Fumaric acid 2.24E+06 7.07E+05 5.48E+05 1.56E+06 4.11E+04 1.03E+06 1.33E+06 3.58E+05 8.88E+05 9.75E+05 1.61E+05 4.26E+05 1.48E+05 1.40E+06 7.87E+05 6.03E+05 5.73E+05 3.46E+05 Gamma-Aminobutyric acid 3.69E+06 1.21E+07 8.98E+06 1.03E+07 5.59E+06 1.23E+07 1.23E+07 4.34E+04 9.78E+06 2.47E+07 7.82E+05 1.88E+06 2.82E+06 6.69E+04 2.75E+05 1.96E+05 4.75E+05 4.72E+05 Galactinol 2.19E+05 4.02E+04 3.34E+04 3.64E+04 2.36E+04 9.67E+04 3.82E+04 6.04E+05 3.58E+05 7.79E+04 4.87E+04 1.17E+04 2.38E+04 1.55E+05 6.24E+04 1.11E+05 4.94E+04 5.87E+04 D-Galactose 1.21E+06 8.91E+05 8.00E+05 2.12E+05 1.45E+05 3.98E+05 5.17E+05 4.75E+06 9.57E+05 2.14E+06 9.14E+04 2.16E+05 1.18E+07 4.15E+04 6.91E+04 6.24E+04 8.37E+04 1.33E+05 Galacturonic acid 5.24E+05 1.40E+05 2.73E+07 3.85E+05 1.18E+05 3.50E+05 3.27E+05 6.39E+06 2.89E+05 9.91E+06 1.93E+05 2.82E+05 3.86E+05 4.91E+03 1.05E+04 9.79E+03 2.22E+04 1.18E+04 Gluconic acid 3.98E+06 2.87E+06 1.94E+06 9.82E+04 1.16E+05 1.60E+05 1.67E+05 4.51E+05 2.37E+05 1.99E+05 2.11E+04 2.54E+04 5.23E+04 1.71E+05 1.16E+05 6.81E+04 1.10E+05 1.96E+05 D-Glucose 2.64E+07 1.59E+07 3.35E+07 6.03E+06 7.09E+06 3.41E+07 1.45E+07 2.68E+07 3.16E+07 1.03E+07 5.30E+06 3.16E+06 2.20E+07 8.05E+05 4.90E+05 8.62E+05 8.56E+05 2.78E+06 Galactose 1-phosphate 1.71E+05 1.22E+05 5.52E+04 1.37E+05 8.55E+04 1.30E+05 1.07E+05 5.98E+04 8.20E+04 5.43E+04 1.73E+04 2.14E+04 2.40E+04 1.53E+05 2.33E+05 1.57E+05 9.27E+04 3.81E+04 Glucose 6-phosphate 1.12E+05 2.41E+05 2.03E+05 1.97E+05 1.59E+05 3.49E+05 1.79E+05 5.31E+05 1.33E+05 7.82E+04 1.20E+04 3.61E+03 8.21E+03 5.15E+04 4.85E+06 2.35E+04 6.44E+04 2.22E+04 L-Glutamic acid 2.46E+07 2.56E+07 1.86E+07 3.44E+07 1.68E+07 3.87E+07 3.17E+07 1.65E+07 2.60E+07 6.16E+07 1.48E+07 1.39E+07 2.79E+07 1.05E+07 2.79E+07 1.21E+07 1.82E+07 9.89E+06 L-Glutamine 5.96E+05 5.99E+05 4.14E+05 7.79E+05 4.58E+05 6.87E+05 4.49E+05 3.76E+05 5.21E+05 0 8.59E+04 1.01E+05 2.71E+05 3.03E+03 1.20E+03 1.60E+03 3.86E+03 1.08E+04 Glyceric acid 2.63E+05 3.77E+05 3.92E+05 7.19E+05 4.57E+05 6.34E+05 3.65E+05 9.15E+05 2.43E+05 6.51E+05 1.60E+05 6.33E+04 1.00E+05 3.55E+05 2.63E+05 2.62E+05 3.26E+05 1.14E+05 Glycerol 2.11E+07 2.60E+07 3.54E+07 3.34E+06 2.37E+07 6.15E+07 3.57E+07 1.56E+07 1.74E+07 2.16E+07 5.60E+05 4.32E+06 7.36E+06 1.32E+06 2.13E+06 2.68E+06 3.90E+06 2.16E+07 Glycerol 3-phosphate 8.12E+06 8.43E+06 8.04E+06 2.01E+07 9.51E+06 1.79E+07 7.63E+06 4.63E+06 4.93E+06 4.32E+06 8.21E+05 7.84E+05 1.17E+06 6.57E+06 3.51E+06 1.99E+06 1.55E+06 7.10E+05 Glycine 3.25E+07 1.41E+07 1.65E+07 5.07E+07 1.95E+07 3.57E+07 3.11E+07 1.23E+07 2.05E+07 4.72E+07 1.84E+07 1.92E+07 2.11E+07 1.89E+06 2.01E+06 5.75E+06 2.39E+07 9.20E+06 Glycolic acid 4.85E+05 5.82E+05 1.23E+06 1.16E+06 3.49E+05 1.53E+06 5.62E+05 4.44E+05 3.65E+05 4.04E+05 2.87E+05 7.08E+05 1.04E+06 9.51E+04 6.53E+04 8.93E+04 2.78E+05 2.91E+05 Glycyl-glycine 1.44E+06 6.32E+05 6.15E+05 4.06E+06 5.30E+04 4.36E+04 1.14E+06 1.98E+06 1.43E+06 1.49E+06 1.18E+06 8.67E+04 2.65E+05 4.84E+05 6.69E+05 4.25E+04 3.59E+04 1.25E+05 Heptadecanoic acid 8.29E+04 6.97E+04 5.53E+04 6.95E+04 4.27E+04 1.10E+05 6.95E+04 7.12E+04 6.97E+04 8.68E+04 4.18E+04 3.13E+04 2.97E+04 8.71E+04 9.94E+04 9.41E+04 9.94E+04 6.69E+04 Galactitol 3.88E+06 3.08E+06 3.92E+06 8.61E+05 1.47E+06 7.04E+06 2.31E+06 1.96E+06 5.60E+06 1.94E+06 1.91E+06 7.14E+05 1.83E+06 3.22E+05 1.45E+05 2.35E+05 5.78E+05 5.01E+05 Hydrocinnamic acid 1.86E+05 1.89E+04 1.80E+04 6.90E+04 3.09E+03 2.29E+04 1.02E+04 3.11E+05 4.40E+04 9.41E+03 5.62E+03 7.26E+03 3.32E+05 5.28E+01 1.91E+02 9.11E+02 4.71E+02 7.48E+02 Hydroxylamine 3.36E+08 3.30E+06 4.76E+06 6.84E+06 1.12E+07 4.83E+06 4.71E+06 1.90E+06 2.74E+07 1.40E+07 3.33E+06 9.99E+06 1.06E+07 2.37E+05 1.70E+05 5.42E+05 9.60E+05 2.28E+06 Hypotaurine 5.06E+07 1.69E+06 1.01E+06 2.22E+06 1.03E+06 2.21E+06 2.26E+06 2.74E+07 2.02E+07 9.69E+06 1.08E+06 1.33E+06 1.73E+06 1.31E+05 4.21E+05 3.61E+05 2.77E+05 7.82E+05 Hypoxanthine 2.27E+06 1.13E+06 6.44E+05 9.61E+05 5.88E+05 9.20E+05 1.33E+06 1.30E+06 1.26E+06 0 5.13E+05 1.85E+05 2.97E+05 1.85E+06 1.49E+05 4.38E+04 2.74E+05 1.36E+05 Mitobronitol 7.55E+06 6.47E+05 2.56E+07 2.26E+06 1.10E+05 2.27E+06 5.68E+05 1.50E+07 9.80E+06 5.54E+05 4.18E+05 2.20E+05 1.16E+05 1.25E+06 1.34E+05 8.75E+04 1.67E+05 1.07E+06 myo-Inositol 8.40E+07 6.44E+07 4.85E+07 5.90E+07 3.33E+07 1.29E+08 5.22E+07 1.42E+07 4.94E+07 3.34E+07 1.91E+07 2.22E+07 3.74E+07 5.83E+07 1.93E+07 1.57E+07 2.43E+07 1.86E+07 Inositol 4-phosphate 6.47E+06 5.91E+05 5.74E+05 8.98E+05 5.32E+05 1.59E+06 6.23E+07 5.14E+06 3.49E+06 2.39E+06 3.77E+05 4.05E+05 5.43E+05 9.10E+04 1.19E+05 2.25E+05 2.94E+05 2.07E+05 L-Isoleucine 7.34E+06 8.04E+05 7.19E+05 4.13E+06 5.37E+05 6.04E+05 1.74E+06 2.45E+06 7.11E+06 1.05E+07 2.17E+06 4.12E+05 1.51E+06 3.10E+05 7.88E+05 5.93E+05 1.23E+06 4.97E+05 L-Lactic acid 3.47E+04 1.43E+04 3.12E+05 5.57E+05 3.20E+05 3.68E+05 3.92E+05 3.80E+05 2.36E+06 2.63E+04 1.74E+04 8.65E+03 1.76E+04 1.03E+05 2.72E+03 2.02E+05 6.08E+03 1.78E+04 Lactobionic acid 4.49E+05 3.03E+05 2.72E+05 2.03E+05 8.21E+04 5.46E+05 4.33E+05 7.45E+04 3.74E+05 4.60E+05 2.23E+04 1.44E+04 2.42E+05 2.68E+03 2.90E+04 4.14E+03 1.40E+05 1.50E+05 L-Leucine 1.90E+06 1.05E+06 2.71E+06 2.05E+07 1.90E+06 2.81E+06 3.78E+06 5.65E+06 9.57E+06 3.55E+07 1.77E+07 5.55E+05 3.47E+06 2.10E+06 1.96E+07 4.45E+05 1.57E+04 1.35E+06 Linoleic acid 1.44E+06 1.62E+06 1.63E+06 2.47E+06 1.50E+06 3.20E+06 1.30E+06 1.12E+06 9.74E+05 9.19E+05 3.53E+05 1.94E+05 2.61E+05 8.36E+05 8.72E+05 6.68E+05 3.47E+05 2.25E+05 L-Lysine 8.36E+05 5.10E+05 2.10E+05 9.63E+05 2.59E+05 3.53E+05 7.22E+05 2.08E+06 1.71E+06 2.03E+06 7.71E+05 2.15E+05 4.03E+05 3.80E+03 4.16E+03 8.85E+03 1.58E+04 3.96E+04 Malic acid 2.32E+07 1.85E+07 5.31E+07 4.61E+08 1.00E+08 9.93E+07 2.65E+07 1.04E+07 2.27E+07 1.11E+07 1.47E+06 3.98E+06 4.37E+06 6.77E+05 4.28E+05 5.70E+05 3.14E+06 1.17E+06 Malonic acid 1.02E+06 5.66E+05 5.62E+05 9.33E+05 3.01E+05 1.09E+06 1.28E+06 1.52E+06 2.19E+06 4.07E+06 2.34E+06 6.41E+05 6.30E+05 1.70E+06 1.06E+06 1.61E+06 2.33E+06 1.19E+06 Maltose 2.74E+06 1.17E+06 1.14E+06 1.38E+06 3.49E+05 3.12E+06 2.43E+06 1.02E+06 6.26E+06 3.02E+06 1.78E+05 7.38E+05 9.94E+05 1.10E+05 1.39E+05 2.06E+05 2.15E+05 6.23E+05 Myristic acid 4.15E+05 3.46E+05 2.92E+05 4.36E+05 2.94E+04 6.15E+05 3.97E+05 3.11E+05 3.04E+05 2.64E+05 1.75E+05 8.49E+04 1.36E+05 3.08E+05 3.02E+05 3.30E+05 1.29E+06 1.61E+05 N-Acetyl-D-Glucosamine 6-Phosphate 1.97E+05 1.23E+06 8.32E+04 9.44E+04 2.92E+04 6.09E+04 2.17E+06 7.03E+05 2.80E+05 2.32E+05 5.15E+04 8.24E+04 2.35E+05 2.23E+02 2.06E+04 7.28E+02 1.81E+03 8.86E+03 N-Acetyl-L-aspartic acid 2.95E+05 3.65E+05 4.28E+05 7.29E+05 3.66E+05 5.39E+05 2.70E+05 2.29E+05 1.94E+05 2.09E+05 4.03E+04 3.47E+04 6.66E+04 1.04E+05 4.95E+04 1.81E+05 4.11E+04 2.72E+04 N-Acetyl-D-glucosamine 3.82E+04 6.31E+04 3.67E+03 5.33E+04 3.87E+03 5.04E+03 6.80E+03 2.53E+05 2.09E+05 9.59E+04 3.64E+04 2.67E+03 7.51E+03 8.59E+03 8.99E+03 1.89E+03 6.07E+03 4.84E+03 N-Acetylneuraminic acid 6.30E+06 5.72E+04 4.20E+04 2.01E+05 7.62E+04 1.09E+05 1.33E+05 1.83E+06 1.34E+06 4.39E+05 1.33E+05 3.75E+04 6.53E+04 2.19E+04 4.31E+04 1.22E+04 5.47E+04 2.60E+04 N-Acetylserine 3.74E+05 3.50E+05 1.74E+05 4.97E+05 1.40E+05 4.16E+05 3.09E+05 3.44E+05 2.72E+05 3.69E+05 4.56E+05 2.68E+05 4.94E+05 7.41E+05 1.55E+06 1.03E+06 1.31E+06 3.71E+05 Niacinamide 2.78E+06 2.10E+06 1.88E+06 5.39E+06 1.90E+06 3.85E+05 3.19E+06 1.60E+06 2.22E+06 2.18E+06 4.07E+05 4.49E+05 9.21E+05 1.44E+04 3.27E+05 2.48E+05 5.28E+05 6.85E+04 Oleic acid 4.80E+06 5.01E+06 4.75E+06 6.36E+06 4.37E+06 9.41E+06 4.78E+06 3.90E+06 3.60E+06 2.98E+06 1.50E+06 9.09E+05 1.30E+06 8.53E+05 9.71E+05 1.38E+06 1.12E+06 9.59E+05 Ornithine 2.77E+05 1.37E+05 1.40E+05 6.17E+05 6.56E+04 2.18E+05 2.49E+05 5.54E+05 3.97E+05 4.38E+05 4.67E+05 3.19E+04 1.39E+05 1.24E+05 7.84E+04 8.99E+04 1.16E+05 7.75E+04 Pyroglutamic acid 1.18E+07 1.03E+05 2.45E+03 6.75E+06 4.04E+06 6.81E+04 8.69E+03 6.05E+04 1.24E+07 4.63E+06 2.26E+07 9.68E+03 1.59E+07 1.41E+07 3.09E+05 3.67E+04 1.83E+04 9.14E+06 Palmitic acid 8.96E+06 3.40E+07 7.93E+06 2.69E+07 6.78E+06 1.34E+07 7.75E+06 1.41E+07 2.64E+07 5.62E+06 1.08E+07 2.87E+06 3.84E+06 1.68E+07 1.76E+07 1.24E+07 1.24E+07 1.06E+07 Palmitoleic acid 2.50E+05 2.19E+05 2.03E+05 2.16E+05 1.54E+05 3.42E+05 1.72E+05 1.79E+05 1.70E+05 1.44E+05 1.01E+05 6.71E+04 7.91E+04 7.37E+05 2.25E+05 2.88E+05 2.54E+05 9.19E+04 Panose 4.37E+05 1.63E+05 4.54E+05 1.52E+05 5.28E+04 3.31E+05 2.48E+05 2.27E+04 1.99E+05 2.17E+05 4.07E+03 6.81E+04 2.32E+05 1.01E+04 1.59E+04 1.32E+04 7.37E+03 9.66E+04 Pantothenic acid 1.61E+04 2.60E+04 6.17E+04 2.52E+04 1.86E+04 5.13E+04 2.97E+04 2.22E+04 9.81E+03 2.02E+04 4.88E+03 2.62E+03 4.73E+03 1.81E+04 1.07E+04 1.72E+05 2.79E+04 6.30E+03 Pelargonic acid 1.43E+05 1.91E+05 2.23E+05 3.82E+05 3.50E+05 4.29E+05 2.80E+05 1.51E+05 9.90E+04 1.28E+05 3.12E+04 4.99E+04 1.42E+05 4.81E+04 3.42E+04 4.64E+04 4.86E+04 3.75E+04 L-Phenylalanine 2.72E+06 1.41E+06 1.12E+06 7.85E+06 1.10E+06 3.66E+06 2.59E+06 5.90E+06 5.10E+06 3.12E+07 5.24E+06 6.87E+05 1.73E+06 2.79E+05 3.32E+05 3.84E+05 7.33E+05 4.61E+05 Phosphate 1.33E+07 2.56E+06 1.33E+08 1.75E+08 1.74E+05 2.28E+06 5.63E+05 5.82E+05 1.21E+08 3.87E+07 5.66E+06 3.80E+06 1.11E+08 8.90E+05 1.10E+08 4.17E+06 1.91E+06 2.43E+06 Phosphoenolpyruvic acid 3.16E+04 1.89E+04 8.28E+04 3.98E+04 2.20E+04 4.82E+04 1.39E+05 1.52E+05 2.71E+04 1.21E+05 2.83E+04 1.86E+02 2.02E+03 1.03E+03 3.01E+01 7.94E+01 2.65E+01 3.70E+03 Phosphoethanolamine 2.70E+07 1.88E+07 2.29E+07 4.86E+07 1.74E+07 3.26E+07 3.22E+07 1.26E+07 2.41E+07 1.62E+07 3.63E+06 1.60E+06 2.66E+06 2.19E+07 1.57E+07 1.45E+07 1.23E+07 2.78E+06 L-Proline 1.28E+07 3.78E+05 3.93E+05 3.89E+06 5.21E+05 2.69E+05 5.27E+05 2.08E+06 2.32E+06 1.10E+07 2.87E+06 3.30E+05 8.44E+05 5.47E+05 3.65E+06 1.42E+06 1.50E+06 3.77E+05 Propylene glycol 3.79E+08 3.42E+08 3.21E+08 1.04E+09 6.34E+08 8.92E+08 5.60E+08 4.71E+08 4.37E+08 4.90E+08 1.24E+08 1.18E+08 2.59E+06 2.86E+08 3.91E+08 3.86E+08 4.90E+08 1.71E+08 Protocatechuic acid 1.67E+05 6.53E+05 3.37E+04 4.60E+04 2.37E+04 4.39E+04 5.14E+06 3.44E+05 2.19E+05 1.12E+05 3.00E+04 2.03E+04 2.62E+04 3.55E+05 9.76E+04 1.32E+05 5.15E+04 2.68E+04 Putrescine 7.52E+05 9.85E+04 3.35E+04 4.61E+05 6.11E+04 8.74E+04 2.26E+05 4.22E+05 1.32E+07 8.22E+05 2.61E+05 4.86E+04 3.43E+04 2.78E+05 5.27E+05 4.49E+05 1.88E+05 2.80E+04 Pyrophosphate 1.23E+06 5.12E+06 8.30E+05 9.45E+05 2.29E+06 6.30E+06 1.39E+06 1.14E+05 2.72E+05 2.29E+05 5.86E+04 2.70E+05 8.39E+05 3.09E+05 3.02E+05 9.64E+05 5.22E+05 2.12E+05 Quinic acid 8.65E+03 2.26E+03 1.80E+03 6.42E+03 5.33E+02 1.15E+04 4.40E+03 2.83E+02 2.40E+04 2.61E+04 4.72E+03 9.52E+03 5.91E+03 4.69E+03 6.95E+03 7.47E+03 6.34E+03 1.59E+04 Quinolinic acid 2.99E+05 4.04E+03 3.87E+03 7.42E+04 2.11E+04 9.54E+03 1.38E+05 1.32E+04 4.91E+03 2.04E+05 1.90E+03 4.27E+03 5.29E+03 1.84E+03 2.27E+03 5.91E+02 5.56E+02 1.15E+03 Ribitol 1.78E+05 1.63E+05 2.32E+05 1.55E+05 9.99E+04 3.06E+05 1.61E+05 1.97E+05 1.45E+05 1.36E+05 3.74E+04 2.34E+04 5.34E+04 1.22E+04 3.21E+03 5.25E+04 9.00E+03 2.32E+04 D-Ribose 1.99E+05 1.48E+05 3.49E+05 4.45E+05 8.43E+04 2.74E+05 2.54E+05 1.20E+06 1.95E+05 6.87E+05 1.85E+05 7.42E+04 1.06E+05 2.16E+05 2.20E+05 1.69E+05 1.57E+05 4.90E+04 D-Ribose 5-phosphate 5.95E+04 1.61E+04 4.77E+04 4.83E+04 9.86E+03 2.38E+04 5.97E+04 4.96E+04 2.26E+04 2.01E+04 4.28E+04 1.30E+04 1.89E+04 1.32E+04 4.12E+04 2.22E+04 2.22E+04 2.14E+04 D-Ribulose 5-phosphate 6.23E+04 1.49E+04 1.12E+05 9.76E+04 4.36E+04 2.11E+04 1.84E+05 6.89E+04 1.58E+04 4.62E+04 1.61E+04 6.91E+03 8.99E+03 3.22E+03 3.73E+04 1.25E+04 6.28E+03 1.24E+04 Sarcosine 1.42E+06 6.24E+05 2.63E+05 6.02E+05 8.87E+04 9.82E+05 8.05E+05 2.43E+07 1.13E+06 3.40E+04 1.49E+06 1.33E+06 1.08E+06 1.29E+04 1.06E+04 8.45E+02 9.90E+04 2.84E+05 Serine 1.09E+07 3.20E+07 3.35E+06 2.16E+07 9.79E+07 2.98E+07 1.08E+08 1.60E+07 7.65E+06 1.18E+07 2.80E+07 8.37E+06 1.00E+07 4.15E+06 1.48E+07 2.21E+06 3.95E+06 3.25E+06 Serotonin 1.38E+06 1.69E+05 2.72E+04 1.00E+05 2.06E+04 2.27E+05 1.26E+05 2.02E+05 4.07E+06 1.49E+06 1.64E+05 6.35E+04 2.06E+05 5.57E+04 5.05E+04 9.36E+03 2.77E+04 2.28E+04 Sorbitol 4.34E+04 8.88E+05 4.48E+04 2.96E+04 4.91E+04 9.77E+04 8.36E+04 3.29E+06 1.75E+06 1.65E+04 6.18E+04 3.67E+06 1.45E+06 2.09E+05 5.71E+04 3.70E+05 1.89E+05 1.39E+05 Spermidine 4.64E+05 3.51E+05 1.25E+05 8.95E+05 1.83E+05 2.08E+05 4.98E+05 6.84E+05 5.57E+05 5.92E+05 2.69E+05 4.29E+04 4.20E+04 5.60E+04 2.92E+05 8.83E+04 1.55E+05 2.19E+04 Spermine 4.57E+04 5.16E+04 4.44E+04 7.71E+04 1.91E+04 9.93E+04 3.01E+04 3.60E+04 1.60E+05 1.07E+05 1.09E+05 5.68E+04 5.04E+04 2.52E+04 1.39E+05 6.69E+04 9.17E+04 8.24E+04 Squalene 1.49E+05 1.51E+05 6.58E+04 9.64E+05 2.14E+05 1.60E+05 1.00E+05 7.69E+04 9.55E+04 1.72E+05 6.28E+05 2.78E+04 8.91E+04 2.78E+03 2.09E+03 2.25E+02 3.54E+03 3.19E+03 Stearic acid 9.82E+06 6.55E+06 7.04E+06 6.30E+06 4.42E+06 1.10E+07 7.76E+06 7.74E+06 9.05E+06 6.81E+06 3.85E+06 2.01E+06 1.63E+06 5.69E+06 8.62E+06 7.06E+06 6.90E+06 4.34E+06 Succinic acid 7.72E+07 4.58E+06 3.51E+06 1.37E+07 5.09E+06 6.35E+06 6.89E+06 6.97E+06 4.81E+07 2.33E+07 3.00E+06 5.64E+06 7.43E+06 5.58E+05 9.09E+05 2.49E+06 3.66E+06 2.23E+06 Sucrose 2.54E+04 2.36E+04 9.30E+03 2.83E+04 7.31E+03 1.05E+05 1.74E+04 3.59E+04 2.40E+04 2.03E+04 2.18E+04 4.63E+04 6.64E+04 7.57E+03 4.77E+03 1.53E+04 1.62E+04 2.42E+04 Threonic acid 1.05E+06 1.04E+06 3.03E+05 1.09E+06 5.11E+05 1.30E+06 1.80E+06 1.07E+06 1.76E+06 1.40E+06 4.80E+05 7.97E+05 4.80E+05 1.37E+06 1.38E+06 1.45E+06 6.16E+05 3.46E+05 L-Threonine 1.24E+07 1.37E+08 4.25E+06 2.08E+07 4.17E+06 4.81E+06 6.74E+06 7.21E+07 2.88E+07 2.61E+07 1.02E+07 2.34E+06 3.09E+06 7.67E+06 3.16E+06 4.09E+06 5.46E+06 2.33E+06 Gamma-Tocopherol 2.70E+04 5.60E+04 1.92E+05 2.06E+04 1.98E+03 2.86E+03 2.46E+03 1.92E+05 8.42E+04 2.41E+04 3.14E+04 3.39E+02 4.03E+03 9.12E+02 2.92E+03 1.16E+04 2.50E+02 5.99E+02 4-Hydroxyproline 3.65E+05 1.63E+05 2.80E+05 1.04E+06 1.70E+05 2.14E+05 5.22E+05 6.50E+05 5.76E+05 1.04E+06 3.82E+05 2.06E+05 5.72E+05 1.40E+05 1.60E+05 2.40E+05 3.53E+05 1.78E+05 Trehalose 4.39E+05 4.28E+05 3.75E+05 4.89E+05 1.42E+03 1.42E+04 1.21E+04 3.18E+05 3.68E+05 4.09E+05 3.04E+04 8.29E+04 3.31E+05 8.45E+03 1.73E+04 4.24E+03 5.16E+04 2.25E+05 L-Tryptophan 3.38E+05 1.60E+05 1.94E+05 9.39E+05 9.55E+04 3.62E+05 1.87E+05 6.45E+05 6.77E+05 4.66E+06 5.31E+05 7.56E+04 1.48E+05 3.74E+04 4.80E+04 5.94E+04 1.37E+05 6.69E+04 L-Tyrosine 2.89E+06 1.93E+06 1.99E+06 1.33E+07 1.43E+06 4.32E+06 2.63E+06 6.79E+06 4.12E+06 3.55E+06 2.56E+06 2.70E+05 7.05E+05 1.06E+06 1.92E+06 1.42E+06 2.23E+06 4.14E+05 Uracil 6.21E+05 2.63E+05 9.84E+04 2.00E+06 2.02E+05 1.78E+05 3.67E+05 1.45E+06 4.01E+05 1.34E+06 4.84E+06 2.28E+06 9.98E+05 1.68E+06 4.60E+05 4.79E+05 6.11E+05 9.03E+05 Urea 1.13E+08 2.82E+08 2.85E+07 4.44E+07 1.47E+07 4.35E+07 5.30E+08 1.68E+08 4.94E+07 1.16E+08 2.00E+07 1.26E+07 3.89E+07 2.77E+06 5.46E+06 7.04E+06 1.17E+07 1.73E+07 Uridine 6.52E+06 4.60E+06 2.48E+07 8.12E+07 2.02E+06 1.12E+07 8.41E+06 4.38E+06 3.46E+06 3.07E+06 1.10E+06 2.67E+05 8.30E+05 9.35E+04 6.83E+05 5.00E+04 4.56E+05 6.04E+05 Uridine diphosphate-N-acetylglucosamine 9.59E+05 5.77E+05 2.51E+05 1.46E+06 4.46E+05 7.87E+05 7.56E+05 6.31E+05 9.80E+05 7.74E+05 2.59E+05 1.66E+05 1.52E+05 6.63E+05 7.09E+05 8.61E+05 9.63E+05 1.91E+05 L-Valine 6.74E+06 8.85E+05 6.73E+05 3.49E+06 4.94E+05 5.83E+05 5.00E+05 7.69E+07 1.40E+07 4.29E+06 5.08E+06 4.96E+05 1.59E+06 1.36E+06 3.06E+06 1.62E+06 1.48E+06 5.44E+05 D-Xylulose 3.97E+05 6.43E+05 6.28E+05 6.88E+05 8.60E+05 7.44E+05 4.34E+05 9.67E+04 8.84E+04 3.40E+05 1.24E+05 5.60E+04 3.82E+04 1.69E+06 4.50E+04 4.90E+04 5.12E+04 6.57E+04 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name HMDB KEGG 1,5-Anhydrosorbitol HMDB0002712 C07326 MG(18:1(9Z)/0:0/0:0) HMDB0011567 NA MG(16:0/0:0/0:0) HMDB0011564 NA Glycerol 1-octadecanoate HMDB0031075 NA 2-Aminoisobutyric acid HMDB0001906 C03665 2-hydroxyglutaric acid HMDB0059655 C02630 MG(0:0/18:1(9Z)/0:0) HMDB0011537 NA MG(0:0/16:0/0:0) HMDB0011533 NA Beta-Aminopropionitrile HMDB0004101 C05670 Hydroxypropionic acid HMDB0000700 C01013 3-Phosphoglyceric acid HMDB0000807 C00597 4-Hydroxybutyric acid HMDB0000710 C01991 Dihydrouracil HMDB0000076 C00429 5-Aminopentanoic acid HMDB0003355 C00431 Acetaminophen HMDB0001859 C06804 L-Alanine HMDB0000161 C00041 Aminoadipic acid HMDB0000510 C00956 Oxoglutaric acid HMDB0000208 C00026 Alpha-Tocopherol HMDB0001893 C02477 Aminomalonic acid HMDB0001147 C00872 Arachidonic acid HMDB0001043 C00219 Ascorbic acid HMDB0000044 C01041 L-Asparagine HMDB0000168 C00152 L-Aspartic acid HMDB0000191 C00049 D(-)-beta-hydroxy butyric acid HMDB0000357 C01089 3-Oxoadipic acid HMDB0000398 C00846 Cadaverine HMDB0002322 C01672 Caffeic acid HMDB0001964 C01481 L-Carnitine HMDB0000062 C00318 Cellobiose HMDB0000055 C06422 Eicosenoic acid HMDB0002231 C16526 Citric acid HMDB0000094 C00158 Creatinine HMDB0000562 C00791 L-Cysteine HMDB0000574 C00097 Cysteinylglycine HMDB0000078 C01419 Cytidine monophosphate HMDB0000095 C00055 Cytosine HMDB0000630 C00380 L-Dehydroascorbic acid HMDB0001264 C05422 Erythrono-1,4-lactone HMDB0000349 - Ethanolamine HMDB0000149 C00189 D-Fructose HMDB0000660 C02336 Fructose 6-phosphate HMDB0000124 C00085 Fucose HMDB0012327 C02781 Fumaric acid HMDB0000134 C00122 Gamma-Aminobutyric acid HMDB0000112 C00334 Galactinol HMDB0005826 C01235 D-Galactose HMDB0000143 C00984 Galacturonic acid HMDB0002545 C08348 Gluconic acid HMDB0000625 C00257 D-Glucose HMDB0000122 C00221 Galactose 1-phosphate HMDB0000645 C00446 Glucose 6-phosphate HMDB0001401 C00092 L-Glutamic acid HMDB0000148 C00025 L-Glutamine HMDB0000641 C00064 Glyceric acid HMDB0000139 C00258 Glycerol HMDB0000131 C00116 Glycerol 3-phosphate HMDB0000126 C00093 Glycine HMDB0000123 C00037 Glycolic acid HMDB0000115 C03547 Glycyl-glycine HMDB0011733 C02037 Heptadecanoic acid HMDB0002259 NA Galactitol HMDB0000107 C01697 Hydrocinnamic acid HMDB0000764 C05629 Hydroxylamine HMDB0003338 C00192 Hypotaurine HMDB0000965 C00519 Hypoxanthine HMDB0000157 C00262 Mitobronitol HMDB0011632 C01507 myo-Inositol HMDB0000211 C00137 Inositol 4-phosphate HMDB0001313 C03546 L-Isoleucine HMDB0000172 C00407 L-Lactic acid HMDB0000190 C00186 Lactobionic acid HMDB0253945 - L-Leucine HMDB0000687 C00123 Linoleic acid HMDB0000673 C01595 L-Lysine HMDB0000182 C00047 Malic acid HMDB0000744 C03668 Malonic acid HMDB0000691 C04025 Maltose HMDB0037138 C00897 Myristic acid HMDB0000806 C06424 N-Acetyl-D-Glucosamine 6-Phosphate HMDB0001062 C00357 N-Acetyl-L-aspartic acid HMDB0000812 C01042 N-Acetyl-D-glucosamine HMDB0000215 C00140 N-Acetylneuraminic acid HMDB0000230 C19910 N-Acetylserine HMDB0002931 - Niacinamide HMDB0001406 C00153 Oleic acid HMDB0000207 C00712 Ornithine HMDB0000214 C00077 Pyroglutamic acid HMDB0000267 C01879 Palmitic acid HMDB0000220 C00249 Palmitoleic acid HMDB0003229 C08362 Panose HMDB0029937 C00713 Pantothenic acid HMDB0000210 C00864 Pelargonic acid HMDB0000847 C01601 L-Phenylalanine HMDB0000159 C00079 Phosphate HMDB0001429 C00009 Phosphoenolpyruvic acid HMDB0000263 C00074 Phosphoethanolamine HMDB0000224 C00346 L-Proline HMDB0000162 C00148 Propylene glycol HMDB0001881 C02912 Protocatechuic acid HMDB0001856 C00230 Putrescine HMDB0001414 C00134 Pyrophosphate HMDB0000250 C00013 Quinic acid HMDB0003072 C00296 Quinolinic acid HMDB0000232 C03722 Ribitol HMDB0000508 C00474 D-Ribose HMDB0000283 C00121 D-Ribose 5-phosphate HMDB0001548 C00117 D-Ribulose 5-phosphate HMDB0000618 C00199 Sarcosine HMDB0000271 C00213 Serine HMDB0062263 C00716 Serotonin HMDB0000259 C00780 Sorbitol HMDB0000247 C00794 Spermidine HMDB0001257 C00315 Spermine HMDB0001256 C00750 Squalene HMDB0000256 C00751 Stearic acid HMDB0000827 C01530 Succinic acid HMDB0000254 C00042 Sucrose HMDB0000258 C00089 Threonic acid HMDB0000943 C01620 L-Threonine HMDB0000167 C00188 Gamma-Tocopherol HMDB0001492 C02483 4-Hydroxyproline HMDB0000725 C01157 Trehalose HMDB0000975 C01083 L-Tryptophan HMDB0000929 C00078 L-Tyrosine HMDB0000158 C00082 Uracil HMDB0000300 C00106 Urea HMDB0000294 C00086 Uridine HMDB0000296 C00299 Uridine diphosphate-N-acetylglucosamine HMDB0000290 C00043 L-Valine HMDB0000883 C00183 D-Xylulose HMDB0001644 C00310 METABOLITES_END #END