#METABOLOMICS WORKBENCH lgafeira_20240628_062442 DATATRACK_ID:4964 STUDY_ID:ST003287 ANALYSIS_ID:AN005384 PROJECT_ID:PR002039
VERSION             	1
CREATED_ON             	July 1, 2024, 5:29 pm
#PROJECT
PR:PROJECT_TITLE                 	Metabolic profiling and synergistic therapeutic strategies unveil the cytotoxic
PR:PROJECT_TITLE                 	potential of selenium-chrysin (SeChry) in NSCLC cells
PR:PROJECT_SUMMARY               	Lung cancer ranks as the predominant cause of cancer-related mortalities on a
PR:PROJECT_SUMMARY               	global scale. Despite progress in therapeutic interventions, encompassing
PR:PROJECT_SUMMARY               	surgical procedures, radiation, chemotherapy, targeted therapies and
PR:PROJECT_SUMMARY               	immunotherapy, the overall prognosis remains unfavorable. Imbalances in redox
PR:PROJECT_SUMMARY               	equilibrium and disrupted redox signaling, common traits in tumors, play crucial
PR:PROJECT_SUMMARY               	roles in malignant progression and treatment resistance. Cancer cells, often
PR:PROJECT_SUMMARY               	characterized by persistent high levels of ROS resulting from genetic,
PR:PROJECT_SUMMARY               	metabolic, and microenvironmental alterations, counterbalance this by enhancing
PR:PROJECT_SUMMARY               	their antioxidant capacity. Cysteine availability emerges as a critical factor
PR:PROJECT_SUMMARY               	in chemoresistance, shaping the survival dynamics of non-small cell lung cancer
PR:PROJECT_SUMMARY               	(NSCLC) cells. Selenium-chrysin (SeChry) was disclosed as a modulator of
PR:PROJECT_SUMMARY               	cysteine intracellular availability. This study comprehensively characterizes
PR:PROJECT_SUMMARY               	the metabolism of SeChry in NSCLC. SeChry treatment induces notable metabolic
PR:PROJECT_SUMMARY               	shifts, particularly in selenocompounds metabolism, impacting crucial pathways
PR:PROJECT_SUMMARY               	such as glycolysis, gluconeogenesis, the tricarboxylic acid (TCA) cycle, and
PR:PROJECT_SUMMARY               	amino acid metabolism. Additionally, SeChry affects the levels of key
PR:PROJECT_SUMMARY               	metabolites such as acetate, lactate, glucose, and amino acids, contributing to
PR:PROJECT_SUMMARY               	disruptions in redox homeostasis and cellular biosynthesis.
PR:INSTITUTE                     	ITQB NOVA
PR:LAST_NAME                     	Gonçalves
PR:FIRST_NAME                    	Luís
PR:ADDRESS                       	Avenida Republica, Oeiras, Not USCanada, 2780-157 Oeiras, Portugal
PR:EMAIL                         	lgafeira@itqb.unl.pt
PR:PHONE                         	214469464
#STUDY
ST:STUDY_TITLE                   	Metabolic profiling and synergistic therapeutic strategies unveil the cytotoxic
ST:STUDY_TITLE                   	potential of selenium-chrysin (SeChry) in NSCLC cells
ST:STUDY_SUMMARY                 	Lung cancer ranks as the predominant cause of cancer-related mortalities on a
ST:STUDY_SUMMARY                 	global scale. Despite progress in therapeutic interventions, encompassing
ST:STUDY_SUMMARY                 	surgical procedures, radiation, chemotherapy, targeted therapies and
ST:STUDY_SUMMARY                 	immunotherapy, the overall prognosis remains unfavorable. Imbalances in redox
ST:STUDY_SUMMARY                 	equilibrium and disrupted redox signaling, common traits in tumors, play crucial
ST:STUDY_SUMMARY                 	roles in malignant progression and treatment resistance. Cancer cells, often
ST:STUDY_SUMMARY                 	characterized by persistent high levels of ROS resulting from genetic,
ST:STUDY_SUMMARY                 	metabolic, and microenvironmental alterations, counterbalance this by enhancing
ST:STUDY_SUMMARY                 	their antioxidant capacity. Cysteine availability emerges as a critical factor
ST:STUDY_SUMMARY                 	in chemoresistance, shaping the survival dynamics of non-small cell lung cancer
ST:STUDY_SUMMARY                 	(NSCLC) cells. Selenium-chrysin (SeChry) was disclosed as a modulator of
ST:STUDY_SUMMARY                 	cysteine intracellular availability. This study comprehensively characterizes
ST:STUDY_SUMMARY                 	the metabolism of SeChry in NSCLC. SeChry treatment induces notable metabolic
ST:STUDY_SUMMARY                 	shifts, particularly in selenocompounds metabolism, impacting crucial pathways
ST:STUDY_SUMMARY                 	such as glycolysis, gluconeogenesis, the tricarboxylic acid (TCA) cycle, and
ST:STUDY_SUMMARY                 	amino acid metabolism. Additionally, SeChry affects the levels of key
ST:STUDY_SUMMARY                 	metabolites such as acetate, lactate, glucose, and amino acids, contributing to
ST:STUDY_SUMMARY                 	disruptions in redox homeostasis and cellular biosynthesis.
ST:INSTITUTE                     	ITQB NOVA
ST:LAST_NAME                     	Gonçalves
ST:FIRST_NAME                    	Luís
ST:ADDRESS                       	Avenida Republica
ST:EMAIL                         	lgafeira@itqb.unl.pt
ST:PHONE                         	214469464
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#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           	-	AH_aq_A1_230607	Sample source:Non-small cell lung cancer cells | Cell Line:A549 | Condition:SeChry	RAW_FILE_NAME(Raw file name)=AH_aq_A1_230607
SUBJECT_SAMPLE_FACTORS           	-	AH_aq_A2_230607	Sample source:Non-small cell lung cancer cells | Cell Line:A549 | Condition:SeChry	RAW_FILE_NAME(Raw file name)=AH_aq_A2_230607
SUBJECT_SAMPLE_FACTORS           	-	AH_aq_A3_230607	Sample source:Non-small cell lung cancer cells | Cell Line:A549 | Condition:SeChry	RAW_FILE_NAME(Raw file name)=AH_aq_A3_230607
SUBJECT_SAMPLE_FACTORS           	-	AH_aq_A4_230607	Sample source:Non-small cell lung cancer cells | Cell Line:A549 | Condition:SeChry	RAW_FILE_NAME(Raw file name)=AH_aq_A4_230607
SUBJECT_SAMPLE_FACTORS           	-	AH_aq_A5_230607	Sample source:Non-small cell lung cancer cells | Cell Line:A549 | Condition:SeChry	RAW_FILE_NAME(Raw file name)=AH_aq_A5_230607
SUBJECT_SAMPLE_FACTORS           	-	AH_aq_A6_230607	Sample source:Non-small cell lung cancer cells | Cell Line:A549 | Condition:SeChry	RAW_FILE_NAME(Raw file name)=AH_aq_A6_230607
SUBJECT_SAMPLE_FACTORS           	-	AH_aq_A7_230607	Sample source:Non-small cell lung cancer cells | Cell Line:A549 | Condition:Control	RAW_FILE_NAME(Raw file name)=AH_aq_A7_230607
SUBJECT_SAMPLE_FACTORS           	-	AH_aq_A8_230607	Sample source:Non-small cell lung cancer cells | Cell Line:A549 | Condition:Control	RAW_FILE_NAME(Raw file name)=AH_aq_A8_230607
SUBJECT_SAMPLE_FACTORS           	-	AH_aq_H1_230607	Sample source:Non-small cell lung cancer cells | Cell Line:H292 | Condition:SeChry	RAW_FILE_NAME(Raw file name)=AH_aq_H1_230607
SUBJECT_SAMPLE_FACTORS           	-	AH_aq_H2_230607	Sample source:Non-small cell lung cancer cells | Cell Line:H292 | Condition:SeChry	RAW_FILE_NAME(Raw file name)=AH_aq_H2_230607
SUBJECT_SAMPLE_FACTORS           	-	AH_aq_H3_230607	Sample source:Non-small cell lung cancer cells | Cell Line:H292 | Condition:SeChry	RAW_FILE_NAME(Raw file name)=AH_aq_H3_230607
SUBJECT_SAMPLE_FACTORS           	-	AH_aq_H4_230607	Sample source:Non-small cell lung cancer cells | Cell Line:H292 | Condition:SeChry	RAW_FILE_NAME(Raw file name)=AH_aq_H4_230607
SUBJECT_SAMPLE_FACTORS           	-	AH_aq_H5_230607	Sample source:Non-small cell lung cancer cells | Cell Line:H292 | Condition:SeChry	RAW_FILE_NAME(Raw file name)=AH_aq_H5_230607
SUBJECT_SAMPLE_FACTORS           	-	AH_aq_H6_230607	Sample source:Non-small cell lung cancer cells | Cell Line:H292 | Condition:SeChry	RAW_FILE_NAME(Raw file name)=AH_aq_H6_230607
SUBJECT_SAMPLE_FACTORS           	-	AH_aq_H7_230607	Sample source:Non-small cell lung cancer cells | Cell Line:H292 | Condition:Control	RAW_FILE_NAME(Raw file name)=AH_aq_H7_230607
SUBJECT_SAMPLE_FACTORS           	-	AH_aq_H8_230607	Sample source:Non-small cell lung cancer cells | Cell Line:H292 | Condition:Control	RAW_FILE_NAME(Raw file name)=AH_aq_H8_230607
SUBJECT_SAMPLE_FACTORS           	-	AH_aq_P1_230607	Sample source:Non-small cell lung cancer cells | Cell Line:PC9 | Condition:SeChry	RAW_FILE_NAME(Raw file name)=AH_aq_P1_230607
SUBJECT_SAMPLE_FACTORS           	-	AH_aq_P4_230607	Sample source:Non-small cell lung cancer cells | Cell Line:PC9 | Condition:SeChry	RAW_FILE_NAME(Raw file name)=AH_aq_P4_230607
SUBJECT_SAMPLE_FACTORS           	-	AH_aq_P5_230607	Sample source:Non-small cell lung cancer cells | Cell Line:PC9 | Condition:SeChry	RAW_FILE_NAME(Raw file name)=AH_aq_P5_230607
SUBJECT_SAMPLE_FACTORS           	-	AH_aq_P6_230607	Sample source:Non-small cell lung cancer cells | Cell Line:PC9 | Condition:SeChry	RAW_FILE_NAME(Raw file name)=AH_aq_P6_230607
SUBJECT_SAMPLE_FACTORS           	-	AH_aq_P7_230607	Sample source:Non-small cell lung cancer cells | Cell Line:PC9 | Condition:Control	RAW_FILE_NAME(Raw file name)=AH_aq_P7_230607
SUBJECT_SAMPLE_FACTORS           	-	AH_aq_P8_230607	Sample source:Non-small cell lung cancer cells | Cell Line:PC9 | Condition:Control	RAW_FILE_NAME(Raw file name)=AH_aq_P8_230607
#COLLECTION
CO:COLLECTION_SUMMARY            	Cells were plated in 175 cm2 T-Flasks: H292 (1.5 × 107 cells/flask); A549 (2 ×
CO:COLLECTION_SUMMARY            	107 cells/flask), and PC-9 (2.5 × 107 cells/flask) and exposed to control
CO:COLLECTION_SUMMARY            	conditions or SeChry for 24 h. The cells were cultured in Dulbecco’s Modified
CO:COLLECTION_SUMMARY            	Eagle’s Medium 1× (DMEM) (41965-039, Gibco, Life Technologies) supplemented
CO:COLLECTION_SUMMARY            	with 10% fetal bovine serum (FBS; S 0615, Merck), 1% Antibiotic-Antimycotic (AA;
CO:COLLECTION_SUMMARY            	P06-07300, PAN Biotech) and 50 μg/mL Gentamicin (15750-060, Gibco, Life
CO:COLLECTION_SUMMARY            	Technologies). H1975, H522 and H596 were cultured in RPMI 1640 (BE12-167F,
CO:COLLECTION_SUMMARY            	Lonza) supplemented with 0.58 g/L of L-glutamine, 1% FBS (S 0615, Merck) and 1%
CO:COLLECTION_SUMMARY            	antibiotic-antimycotic (AA) (P06-07300, PAN Biotech). Cells were maintained at
CO:COLLECTION_SUMMARY            	37ºC in a humidified environment with 5% CO2. Cells were cultured until an
CO:COLLECTION_SUMMARY            	optical confluence of 75–100% and detachment was performed with 0.05%
CO:COLLECTION_SUMMARY            	trypsin-EDTA 1× (25300-054, Invitrogen). Before any in vitro experiment, cells
CO:COLLECTION_SUMMARY            	were synchronized under starvation (FBS-free culture medium) overnight.
CO:SAMPLE_TYPE                   	Non-small cell lung cancer cell lines
#TREATMENT
TR:TREATMENT_SUMMARY             	Cells were kept in control conditions or exposed to SeChry. The concentrations
TR:TREATMENT_SUMMARY             	of SeChry for each cell line were chosen according to the previously determined
TR:TREATMENT_SUMMARY             	half-maximum effective concentrations (EC50).
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Culture media (supernatant) was collected and stored at -80 °C. Cell
SP:SAMPLEPREP_SUMMARY            	methanol/chloroform/water extracts were performed to separate the aqueous
SP:SAMPLEPREP_SUMMARY            	(methanol/water) and organic (chloroform) phases.
#ANALYSIS
AN:ANALYSIS_PROTOCOL_FILE        	LG_NSCLC_SeChry_protocol.txt
#NMR
NM:INSTRUMENT_NAME               	Bruker Avance II+ 800 MHz
NM:INSTRUMENT_TYPE               	FT-NMR
NM:NMR_EXPERIMENT_TYPE           	1D-1H
NM:SPECTROMETER_FREQUENCY        	800 MHz
NM:NMR_PROBE                     	5 mm TCI cryoprobe
NM:NMR_TUBE_SIZE                 	5 mm
#NMR_METABOLITE_DATA
NMR_METABOLITE_DATA:UNITS	nanomoles
NMR_METABOLITE_DATA_START
Samples	AH_aq_A1_230607	AH_aq_A2_230607	AH_aq_A3_230607	AH_aq_A4_230607	AH_aq_A5_230607	AH_aq_A6_230607	AH_aq_A7_230607	AH_aq_A8_230607	AH_aq_H1_230607	AH_aq_H2_230607	AH_aq_H3_230607	AH_aq_H4_230607	AH_aq_H5_230607	AH_aq_H6_230607	AH_aq_H7_230607	AH_aq_H8_230607	AH_aq_P1_230607	AH_aq_P4_230607	AH_aq_P5_230607	AH_aq_P6_230607	AH_aq_P7_230607	AH_aq_P8_230607
Factors	Sample source:Non-small cell lung cancer cells | Cell Line:A549 | Condition:SeChry	Sample source:Non-small cell lung cancer cells | Cell Line:A549 | Condition:SeChry	Sample source:Non-small cell lung cancer cells | Cell Line:A549 | Condition:SeChry	Sample source:Non-small cell lung cancer cells | Cell Line:A549 | Condition:SeChry	Sample source:Non-small cell lung cancer cells | Cell Line:A549 | Condition:SeChry	Sample source:Non-small cell lung cancer cells | Cell Line:A549 | Condition:SeChry	Sample source:Non-small cell lung cancer cells | Cell Line:A549 | Condition:Control	Sample source:Non-small cell lung cancer cells | Cell Line:A549 | Condition:Control	Sample source:Non-small cell lung cancer cells | Cell Line:H292 | Condition:SeChry	Sample source:Non-small cell lung cancer cells | Cell Line:H292 | Condition:SeChry	Sample source:Non-small cell lung cancer cells | Cell Line:H292 | Condition:SeChry	Sample source:Non-small cell lung cancer cells | Cell Line:H292 | Condition:SeChry	Sample source:Non-small cell lung cancer cells | Cell Line:H292 | Condition:SeChry	Sample source:Non-small cell lung cancer cells | Cell Line:H292 | Condition:SeChry	Sample source:Non-small cell lung cancer cells | Cell Line:H292 | Condition:Control	Sample source:Non-small cell lung cancer cells | Cell Line:H292 | Condition:Control	Sample source:Non-small cell lung cancer cells | Cell Line:PC9 | Condition:SeChry	Sample source:Non-small cell lung cancer cells | Cell Line:PC9 | Condition:SeChry	Sample source:Non-small cell lung cancer cells | Cell Line:PC9 | Condition:SeChry	Sample source:Non-small cell lung cancer cells | Cell Line:PC9 | Condition:SeChry	Sample source:Non-small cell lung cancer cells | Cell Line:PC9 | Condition:Control	Sample source:Non-small cell lung cancer cells | Cell Line:PC9 | Condition:Control
2-Hydroxyvalerate		17.4																				
Acetate	282.5	348.1	150	70.7	262.3	344.7	563.6	224.4	134	13.3	167.2	475	111.4	93.2	487.6	417	282.4	332.5	31.9	31.7	103.4	146.7
Acetoacetate	0.1																					
Alanine	5.5	9.3	6.5	6	7.2	6.9	28.5	27.4	3.2	2	3.2	16.9	16.1	25.1	73.7	24.2	6.1	2.6	3.2	5.3	9.2	15.2
Arginine	4.6	17.6	7.3	12.1	6	5.1	17.9	18.7	4.9	3.7	4	14.7	12.2	15.6	31.5	18.7	3	5.5	1.7	2.2	6.8	8.2
Asparagine	1.9	3.1	2.4	2.6	2.1	1.5	12.3	16.9	1.3	1.8	1.5	3	6.6	7.4	19.9	11.7	1.8	0.7	1.2	0.9	1.6	2.2
Aspartate	5.2	5.2	3.2	4	4.6	4.8	14	14	2.4	1.4	1.3	6	6.1	9.5	28.2	15.1	3.5	0.8	2.6	3.1	4.3	5.5
Benzoate	12.3	8	29.3	20.5	21.8	30.5	15.6	5.5	10.6	0.1	0.2	18.4	9.4	29.7	24.8	16.3	6.8	38.8	0.1	0.2	18.6	13.9
Choline	6.2	8.8	8.6	7.7	14.3	9.5	35.7	26.4	2.4	2	3.3	20.5	17.1	27.9	41.2	29.6	10	4	2.8	8	11.1	15.7
Creatine	0.9	1.3	1.3	1.2	1.3	1.4	2.8	3.9	0.7	0.2	0.9	3	2.7	3.2	6.9	2.4	0.8	0.6	0.6	0.9	1.6	1.9
Cysteine	5.6	13.1	4.3	5.8	11.7	4.7	5.6	10.3													7.5	
Cytidine									0.1	1.6	0.3	1.7	0.1	2.5	0.5	0.4						
Dimethylamine	50.9	221.4	31.7	29.1	65.4	103.3	1.7	1.4	22.8	15.4	29.6	60	50.9	54	0.7	0.3	47.6	56.7	22.8	63.4	1.2	0.9
Ethanol	9.4	10.5	31.1	2.4	5.5	5.7	8.7	6.4	5	7.6	13.3	10.5	4.7	12.5	4.6	6.4	12.7	4.1	5.9	7.3	4.9	2.7
Formate	260.9	302.4	186.6	49	228.3	261.5	486.7	79	144.6	10.4	178.7	522.5	45.9	17.5	481.3	371.3	369.9	369.5	29.5	11.8	27.1	58.4
Glucose							12.3	18.6	0.6						5.2	9					28.7	12.2
Glutamate	38.4	73.1	29.1	48.9	60.5	47.6	96.6	110.4	18.1	13.5	13.7	46.8	32.9	69	117.7	41.3	8.3	5.5	8.6	11.1	15.6	17.4
Glutamine	4	10.2	3.2	4.3	1.4		3.5	4.5	13.1	9	10.8	3	2.4	2.6	7.3	3.4	15.2	6	9.4	6	7.6	5.2
Glutathione									7.7	10.2	10.3	22.2	15.6	8	71.4	25.2	5.2	1.8	5.6	5.6	9.3	6.2
Glycerol	17.9	18.2	13.1	23.4	37.3	27.7	76.4	32.3	13.1	4.8	8.3	37.9	28.8	68.8	108.5	55.3	8.5	10	8.1	10.7	40.9	42.3
Glycine	27.5	5.8	30.5	40	43	33.8	82.5	88	13	6.8	10.7	53.4	46.7	66.4	130.5	71.9	19.8	15.4	6.8	13.5	30.4	41.2
Guanosine								0.4	1.3	1.7	1.6	5.5	3.2	5.1	4.3	2.4	2.1	0	0.4	0.7	2.8	4
Hypoxanthine	0.3	0.3	0.3	0.4	0.3	0.5	1.7	1.8	0.3	0.2	0.7	1.6	1.2	1.7	5.5	5	1.8	0.3	0.3	0.7	0.6	0.8
Inosine	0.3	0.2	0.9	0.7	0.3	0.5	1.1	1	1.8	0.2	1.6	2.4	1.4	2.4	3	1.8						
Isoleucine	2.5	5.8	3.6	5	4.1	3.3	10.1	10.7	8.1	5.6	8.1	17	16.7	25.6	36.8	20.8	9	7	4	5.2	5.7	7.7
Lactate	21.4	203.9	23.3	11.8	22.9	14.2	303.8	340.4	43.1	25.3	55.1	49.3	60.1	49.2	170.6	83.1	77.8	41	39.8	39.4	23.1	32.3
Leucine	5	9.1	9.3	6.2	7.8	6	7.9	11.2	8.8	6.8	8.9	18.6	17.9	30.9	49.6	17.1	4.9	7.1	4.7	2.9	7.5	11.6
Lysine	3.7	5.6	4.3	7.2	7	6.5	19	17	3.9	2.8	5.3	23.5	11.6	34.5	46.6	38.8	3.9	5.4	3.1	6.4	11.3	8.3
Methanol	1.5	1.8	4.8	2.2	1.2	0.7	3.5	2.2	0.6	1.1	1	2.7	1.9	1.9	2.8	11.5	1.9	0.7	1.3	0.9	2.7	2
Methionine	1.2	2.7	2	3.7	2.9	2.4	6.9	7.9	1.6	1.1	1.7	7.9	4.7	9.4	17.8	10.6	2.2	2	1	1.2	3.2	5.2
Methylmalonate		1.6																				
Nicotinurate	1.4	3.9	1.1	0.8	0.7	0.3	8.9	9.2	0.3	0.5	0.1	0.2	0.4	0.6	1.1	1.7	0.1	0.2	0.1	0.2	0.8	0.7
O-Phosphocholine	7.3	19.4	8	21.2	17.8	9.8	17.4	19.1	3.6	2.4	4.9	5.6	3	4.6	4.1	14	13.9	7.1	8.3	7.5	5.5	7.1
Phenylalanine	2.7	6.7	4.7	4.1	4.3	3.4	13.4	13.6	3.6	2.9	4.3	14.8	10.4	16.8	29.4	23.7	5.7	4	3.2	4.6	5	8
Pipecolate							3.1															
Proline	2.6	3.4	2.7	5.3	4.6	0.7	20.2	16.5	1.5	1.5	2.6	12.7	12.2	15	55.4	23.5	3.3	1.6	1.5	2.2	10.5	9.7
Pyroglutamate	4.7	8.1	1.6	6.8	6.5	3.9	9.4	12.7	2.4	2.4	3.7	9.4	2.9	5.2	23.7	7.9	5.1	2.9	2.6	7.4	8	6.8
Pyruvate	2.9	5	2.5	4.6	4.4	1.7	8.5	6.4	1.5	2.8	2.2	5.3	2.8	7.5	8.5	8.3	1	0.7	0.8	1.4	1.7	2.1
Serine	11.8	12.7	9.3	4.7	5.8	6	18.8	20.8	8.4	1.5	3.9	7.8	10.1	14	33.4	27.4	4.4	1.9	2.3	3.4	12.1	12.2
Succinate	1.5	3.6	1.4	1.7	2	1.2	3.1	4.4	0.6	0.3	1.4	1.6	0.9	1.1	4.3	2.3	1.1	1.2	0.3	0.8	1.4	1.1
Threonine	6.1	7.7	6.6	6.6	6	7	25.2		11.9	6.5	12	32.5	26.8	37.3	89.2	8.6	8.6	5.5	5.8	9.5	12.2	16.4
Tyrosine	2.4	5	3	3.6	3.6	2.5	8.8	8.1	5.1	3.2	5	8.6	12.2	20.1	34.1	16.1	6	4.8	3.3	4.3	6.2	7
Uracil	2.3	2.8	7.3	9.4	5.6	4.4	12.3	14.8	0.9	1.3	1	34.3	28.9	37.8	12.1	7	2	7.2	2	2	5.6	6.8
Uridine	1.6	1.6	3.3	5.2	3.6	3.6	8.7	11.3	1.9	0.5	0.2	14.2	12.2	15.1	15.3	10	1.7	0.3	0.4	0.5	3	4
Valine	4.4	8.6	5.7	7.2	6.9	5.6	16.9	19.5	7.1	4.5	8	22.9	23.2	27.7	38.2	21.6	9.2	7.2	5.2	5.8	7.5	10.9
myo-Inositol	11.7	13.5	7.3	4.5	4.6	4.2	5.4	13.2	3.7	5.2	10.2	29.7	27.5	13	34.3	24.5	4.2	1.1	1.9	3	3.9	6.7
NMR_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	HMDB Accession Number	KEGG Compound ID	PubChem Compound	Chenomx Compound ID
2-Hydroxyvalerate	HMDB01863		98009	254
Acetate	HMDB00042	C00033	176	9
Acetoacetate	HMDB00060	C00164	96	79
Alanine	HMDB00161	C00041	5950	232
Arginine	HMDB00517	C00062	6322	240
Asparagine	HMDB00168	C00152	6267	231
Aspartate	HMDB00191	C00049	5960	234
Benzoate	HMDB01870	C00180	243	82
Choline	HMDB00097	C00114	305	302
Creatine	HMDB00064	C00300	586	23
Cysteine	HMDB00574	C00097	5862	228
Cytidine	HMDB00089	C00475	6175	161
Dimethylamine	HMDB00087	C00543	674	27
Ethanol	HMDB00108	C00469	702	205
Formate	HMDB00142	C00058	284	32
Glucose	HMDB00122	C00031	5793	183
Glutamate	HMDB00148	C00025	33032	229
Glutamine	HMDB00641	C00064	5961	226
Glutathione	HMDB00125	C00051	124886	493
Glycerol	HMDB00131	C00116	753	36
Glycine	HMDB00123	C00037	750	242
Guanosine	HMDB00133	C00387	6802	270
Hypoxanthine	HMDB00157	C00262	790	164
Inosine	HMDB00195	C00294	6021	269
Isoleucine	HMDB00172	C00407	6306	225
Lactate	HMDB00190	C00186	107689	42
Leucine	HMDB00687	C00123	6106	235
Lysine	HMDB00182	C00047	5962	291
Methanol	HMDB01875	C00132	887	178
Methionine	HMDB00696	C00073	6137	213
Methylmalonate	HMDB00202	C02170	487	288
Nicotinurate	HMDB03269	C05380	68499	2781
O-Phosphocholine	HMDB00284	C00588	1014	321
Phenylalanine	HMDB00159	C00079	6140	227
Pipecolate	HMDB00070	C00408	439227	118
Proline	HMDB00162	C00148	145742	230
Pyroglutamate	HMDB00267	C01879	7405	119
Pyruvate	HMDB00243	C00022	1060	133
Serine	HMDB00187	C00065	5951	216
Succinate	HMDB00254	C00042	1110	60
Threonine	HMDB00167	C00188	6288	219
Tyrosine	HMDB00158	C00082	6057	243
Uracil	HMDB00300	C00106	1174	139
Uridine	HMDB00296	C00299	6029	162
Valine	HMDB00883	C00183	6287	215
myo-Inositol	HMDB00211	C00137	892	223
METABOLITES_END
#END