#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