#METABOLOMICS WORKBENCH RobertHume_20251022_150443 DATATRACK_ID:6589 STUDY_ID:ST004323 ANALYSIS_ID:AN007202 PROJECT_ID:PR002737
VERSION             	1
CREATED_ON             	October 29, 2025, 10:57 pm
#PROJECT
PR:PROJECT_TITLE                 	Human Hearts intrinsically increase cardiomyocyte mitosis following myocardial
PR:PROJECT_TITLE                 	infarction
PR:PROJECT_TYPE                  	Metabolomics
PR:PROJECT_SUMMARY               	Background: Myocardial infarction (MI) is a leading cause of death worldwide and
PR:PROJECT_SUMMARY               	can eliminate up to a third of the cardiomyocytes (CMs) within the human heart.
PR:PROJECT_SUMMARY               	Although CMs undergo mitosis during early development, most CMs cease cell
PR:PROJECT_SUMMARY               	cycling soon after birth. In contrast, rodent MI models have shown that CMs
PR:PROJECT_SUMMARY               	increase mitosis in response to ischemia, however this has not been shown in
PR:PROJECT_SUMMARY               	humans. Methods: Using a unique pre-mortem post-MI human heart, immunostaining,
PR:PROJECT_SUMMARY               	bulk RNA sequencing, proteomics, metabolomics, single nucleus RNA sequencing and
PR:PROJECT_SUMMARY               	a novel post-MI human biopsy method, we investigated human CM mitosis post-MI.
PR:PROJECT_SUMMARY               	Results: We show that adult human CMs exhibit increased mitosis and cytokinesis
PR:PROJECT_SUMMARY               	in response to ischemia. Conclusions: Future development of therapeutics to
PR:PROJECT_SUMMARY               	enhance this intrinsic mitotic potential could lead to new treatments that
PR:PROJECT_SUMMARY               	reverse heart failure via cardiac regeneration.
PR:INSTITUTE                     	University of Sydney
PR:DEPARTMENT                    	Charles Perkins Centre
PR:LABORATORY                    	Centre for Heart Failure and Diseases of the Aorta
PR:LAST_NAME                     	Robert
PR:FIRST_NAME                    	Hume
PR:ADDRESS                       	John Hopkins Dr, Camperdown, NSW 2050, Australia
PR:EMAIL                         	robert.hume@sydney.edu.au
PR:PHONE                         	0434848772
PR:PUBLICATIONS                  	Circulation Research (in print)
#STUDY
ST:STUDY_TITLE                   	Human Hearts intrinsically increase cardiomyocyte mitosis following myocardial
ST:STUDY_TITLE                   	infarction
ST:STUDY_SUMMARY                 	Background: Myocardial infarction (MI) is a leading cause of death worldwide and
ST:STUDY_SUMMARY                 	can eliminate up to a third of the cardiomyocytes (CMs) within the human heart.
ST:STUDY_SUMMARY                 	Although CMs undergo mitosis during early development, most CMs cease cell
ST:STUDY_SUMMARY                 	cycling soon after birth. In contrast, rodent MI models have shown that CMs
ST:STUDY_SUMMARY                 	increase mitosis in response to ischemia, however this has not been shown in
ST:STUDY_SUMMARY                 	humans. Methods: Using a unique pre-mortem post-MI human heart, immunostaining,
ST:STUDY_SUMMARY                 	bulk RNA sequencing, proteomics, metabolomics, single nucleus RNA sequencing and
ST:STUDY_SUMMARY                 	a novel post-MI human biopsy method, we investigated human CM mitosis post-MI.
ST:STUDY_SUMMARY                 	Results: We show that adult human CMs exhibit increased mitosis and cytokinesis
ST:STUDY_SUMMARY                 	in response to ischemia. Conclusions: Future development of therapeutics to
ST:STUDY_SUMMARY                 	enhance this intrinsic mitotic potential could lead to new treatments that
ST:STUDY_SUMMARY                 	reverse heart failure via cardiac regeneration. This uploaded dataset relates to
ST:STUDY_SUMMARY                 	the metabolomics (HILIC and AMIDE) performed on the unique infarcted human heart
ST:STUDY_SUMMARY                 	(5 days post-myocardial infarction) as compared to healthy donor hearts. Infarct
ST:STUDY_SUMMARY                 	samples consisted of non-ischemic right atrium (MI RA, technical replicates),
ST:STUDY_SUMMARY                 	partially ischemic right ventricle (MI RV, technical replicates), ischemic left
ST:STUDY_SUMMARY                 	ventricle (MI LV, technical replicates) and non-ischemic left ventricle donor
ST:STUDY_SUMMARY                 	tissue (Donor LV, biological replicates).
ST:INSTITUTE                     	University of Sydney
ST:DEPARTMENT                    	Charles Perkins Centre
ST:LAST_NAME                     	Hume
ST:FIRST_NAME                    	Robert
ST:ADDRESS                       	John Hopkins Dr
ST:EMAIL                         	robert.hume@sydney.edu.au
ST:PHONE                         	0434848772
ST:DISEASE_ASSOCIATION           	Donor left ventricle or infarct (MI) left ventricle, right ventricle or right
ST:DISEASE_ASSOCIATION           	atrium
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:GENDER                        	Male
#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           	6.004	HILIC_6.004ROB_LV10	Sample source:Infarcted human heart left ventricle | Tissue Type:LV | Group:Infarct	Technical Replicates=1; Biological replicates=1; RAW_FILE_NAME(File Name)=HILIC_6.004ROB_LV10.wiff
SUBJECT_SAMPLE_FACTORS           	6.004	HILIC_6.004ROB_LV14	Sample source:Infarcted human heart left ventricle | Tissue Type:LV | Group:Infarct	Technical Replicates=2; Biological replicates=1; RAW_FILE_NAME(File Name)=HILIC_6.004ROB_LV14.wiff
SUBJECT_SAMPLE_FACTORS           	6.004	HILIC_6.004ROB_LV18	Sample source:Infarcted human heart left ventricle | Tissue Type:LV | Group:Infarct	Technical Replicates=3; Biological replicates=1; RAW_FILE_NAME(File Name)=HILIC_6.004ROB_LV18.wiff
SUBJECT_SAMPLE_FACTORS           	6.004	HILIC_6.004ROB_LV26	Sample source:Infarcted human heart left ventricle | Tissue Type:LV | Group:Infarct	Technical Replicates=4; Biological replicates=1; RAW_FILE_NAME(File Name)=HILIC_6.004ROB_LV26.wiff
SUBJECT_SAMPLE_FACTORS           	6.004	HILIC_6.004ROB_LV28	Sample source:Infarcted human heart left ventricle | Tissue Type:LV | Group:Infarct	Technical Replicates=5; Biological replicates=1; RAW_FILE_NAME(File Name)=HILIC_6.004ROB_LV28.wiff
SUBJECT_SAMPLE_FACTORS           	6.004	HILIC_6.004ROB_RA1_02	Sample source:Infarcted human heart right atrium | Tissue Type:RA | Group:Infarct (non-ischemic)	Technical Replicates=1; Biological replicates=1; RAW_FILE_NAME(File Name)=HILIC_6.004ROB_RA1_02.wiff
SUBJECT_SAMPLE_FACTORS           	6.004	HILIC_6.004ROB_RA2	Sample source:Infarcted human heart right atrium | Tissue Type:RA | Group:Infarct (non-ischemic)	Technical Replicates=2; Biological replicates=1; RAW_FILE_NAME(File Name)=HILIC_6.004ROB_RA2.wiff
SUBJECT_SAMPLE_FACTORS           	6.004	HILIC_6.004ROB_RV1	Sample source:Infarcted human heart right ventricle | Tissue Type:RV | Group:Infarct (semi-ischemic)	Technical Replicates=1; Biological replicates=1; RAW_FILE_NAME(File Name)=HILIC_6.004ROB_RV1.wiff
SUBJECT_SAMPLE_FACTORS           	6.004	HILIC_6.004ROB_RV2	Sample source:Infarcted human heart right ventricle | Tissue Type:RV | Group:Infarct (semi-ischemic)	Technical Replicates=2; Biological replicates=1; RAW_FILE_NAME(File Name)=HILIC_6.004ROB_RV2.wiff
SUBJECT_SAMPLE_FACTORS           	6.004	HILIC_6.004ROB_RV3	Sample source:Infarcted human heart right ventricle | Tissue Type:RV | Group:Infarct (semi-ischemic)	Technical Replicates=3; Biological replicates=1; RAW_FILE_NAME(File Name)=HILIC_6.004ROB_RV3.wiff
SUBJECT_SAMPLE_FACTORS           	6.004	HILIC_6.004ROB_RV4	Sample source:Infarcted human heart right ventricle | Tissue Type:RV | Group:Infarct (semi-ischemic)	Technical Replicates=4; Biological replicates=1; RAW_FILE_NAME(File Name)=HILIC_6.004ROB_RV4.wiff
SUBJECT_SAMPLE_FACTORS           	6.004	HILIC_6.004ROB_RV5	Sample source:Infarcted human heart right ventricle | Tissue Type:RV | Group:Infarct (semi-ischemic)	Technical Replicates=5; Biological replicates=1; RAW_FILE_NAME(File Name)=HILIC_6.004ROB_RV5.wiff
SUBJECT_SAMPLE_FACTORS           	3.145	HILIC_CASS3.145LV	Sample source:Donor human heart left ventricle | Tissue Type:LV | Group:Donor	Technical Replicates=1; Biological replicates=1; RAW_FILE_NAME(File Name)=HILIC_CASS3.145LV.wiff
SUBJECT_SAMPLE_FACTORS           	6.048	HILIC_CASS6.048LV	Sample source:Donor human heart left ventricle | Tissue Type:LV | Group:Donor	Technical Replicates=1; Biological replicates=2; RAW_FILE_NAME(File Name)=HILIC_CASS6.048LV.wiff
SUBJECT_SAMPLE_FACTORS           	6.056	HILIC_CASS6.056LV	Sample source:Donor human heart left ventricle | Tissue Type:LV | Group:Donor	Technical Replicates=1; Biological replicates=3; RAW_FILE_NAME(File Name)=HILIC_CASS6.056LV.wiff
SUBJECT_SAMPLE_FACTORS           	7.004	HILIC_CASS7.004LV	Sample source:Donor human heart left ventricle | Tissue Type:LV | Group:Donor	Technical Replicates=1; Biological replicates=4; RAW_FILE_NAME(File Name)=HILIC_CASS7.004LV.wiff
SUBJECT_SAMPLE_FACTORS           	7.08	HILIC_CASS7.080LV	Sample source:Donor human heart left ventricle | Tissue Type:LV | Group:Donor	Technical Replicates=1; Biological replicates=5; RAW_FILE_NAME(File Name)=HILIC_CASS7.080LV.wiff
SUBJECT_SAMPLE_FACTORS           	6.004	AMIDE_6.004ROB_LV10	Sample source:Infarcted human heart left ventricle | Tissue Type:LV | Group:Infarct	Technical Replicates=1; Biological replicates=1; RAW_FILE_NAME(File Name)=AMIDE_6.004ROB_LV10.wiff
SUBJECT_SAMPLE_FACTORS           	6.004	AMIDE_6.004ROB_LV14	Sample source:Infarcted human heart left ventricle | Tissue Type:LV | Group:Infarct	Technical Replicates=2; Biological replicates=1; RAW_FILE_NAME(File Name)=AMIDE_6.004ROB_LV14.wiff
SUBJECT_SAMPLE_FACTORS           	6.004	AMIDE_6.004ROB_LV18	Sample source:Infarcted human heart left ventricle | Tissue Type:LV | Group:Infarct	Technical Replicates=3; Biological replicates=1; RAW_FILE_NAME(File Name)=AMIDE_6.004ROB_LV18.wiff
SUBJECT_SAMPLE_FACTORS           	6.004	AMIDE_6.004ROB_LV26	Sample source:Infarcted human heart left ventricle | Tissue Type:LV | Group:Infarct	Technical Replicates=4; Biological replicates=1; RAW_FILE_NAME(File Name)=AMIDE_6.004ROB_LV26.wiff
SUBJECT_SAMPLE_FACTORS           	6.004	AMIDE_6.004ROB_LV28	Sample source:Infarcted human heart left ventricle | Tissue Type:LV | Group:Infarct	Technical Replicates=5; Biological replicates=1; RAW_FILE_NAME(File Name)=AMIDE_6.004ROB_LV28.wiff
SUBJECT_SAMPLE_FACTORS           	6.004	AMIDE_6.004ROB_RA1_02	Sample source:Infarcted human heart right atrium | Tissue Type:RA | Group:Infarct (non-ischemic)	Technical Replicates=1; Biological replicates=1; RAW_FILE_NAME(File Name)=AMIDE_6.004ROB_RA1_02.wiff
SUBJECT_SAMPLE_FACTORS           	6.004	AMIDE_6.004ROB_RA2	Sample source:Infarcted human heart right atrium | Tissue Type:RA | Group:Infarct (non-ischemic)	Technical Replicates=2; Biological replicates=1; RAW_FILE_NAME(File Name)=AMIDE_6.004ROB_RA2.wiff
SUBJECT_SAMPLE_FACTORS           	6.004	AMIDE_6.004ROB_RV1	Sample source:Infarcted human heart right ventricle | Tissue Type:RV | Group:Infarct (semi-ischemic)	Technical Replicates=1; Biological replicates=1; RAW_FILE_NAME(File Name)=AMIDE_6.004ROB_RV1.wiff
SUBJECT_SAMPLE_FACTORS           	6.004	AMIDE_6.004ROB_RV2	Sample source:Infarcted human heart right ventricle | Tissue Type:RV | Group:Infarct (semi-ischemic)	Technical Replicates=2; Biological replicates=1; RAW_FILE_NAME(File Name)=AMIDE_6.004ROB_RV2.wiff
SUBJECT_SAMPLE_FACTORS           	6.004	AMIDE_6.004ROB_RV3	Sample source:Infarcted human heart right ventricle | Tissue Type:RV | Group:Infarct (semi-ischemic)	Technical Replicates=3; Biological replicates=1; RAW_FILE_NAME(File Name)=AMIDE_6.004ROB_RV3.wiff
SUBJECT_SAMPLE_FACTORS           	6.004	AMIDE_6.004ROB_RV4	Sample source:Infarcted human heart right ventricle | Tissue Type:RV | Group:Infarct (semi-ischemic)	Technical Replicates=4; Biological replicates=1; RAW_FILE_NAME(File Name)=AMIDE_6.004ROB_RV4.wiff
SUBJECT_SAMPLE_FACTORS           	6.004	AMIDE_6.004ROB_RV5	Sample source:Infarcted human heart right ventricle | Tissue Type:RV | Group:Infarct (semi-ischemic)	Technical Replicates=5; Biological replicates=1; RAW_FILE_NAME(File Name)=AMIDE_6.004ROB_RV5.wiff
SUBJECT_SAMPLE_FACTORS           	3.145	AMIDE_CASS3.145LV	Sample source:Donor human heart left ventricle | Tissue Type:LV | Group:Donor	Technical Replicates=1; Biological replicates=1; RAW_FILE_NAME(File Name)=AMIDE_CASS3.145LV.wiff
SUBJECT_SAMPLE_FACTORS           	6.048	AMIDE_CASS6.048LV	Sample source:Donor human heart left ventricle | Tissue Type:LV | Group:Donor	Technical Replicates=1; Biological replicates=2; RAW_FILE_NAME(File Name)=AMIDE_CASS6.048LV.wiff
SUBJECT_SAMPLE_FACTORS           	6.056	AMIDE_CASS6.056LV	Sample source:Donor human heart left ventricle | Tissue Type:LV | Group:Donor	Technical Replicates=1; Biological replicates=3; RAW_FILE_NAME(File Name)=AMIDE_CASS6.056LV.wiff
SUBJECT_SAMPLE_FACTORS           	7.004	AMIDE_CASS7.004LV	Sample source:Donor human heart left ventricle | Tissue Type:LV | Group:Donor	Technical Replicates=1; Biological replicates=4; RAW_FILE_NAME(File Name)=AMIDE_CASS7.004LV.wiff
SUBJECT_SAMPLE_FACTORS           	7.08	AMIDE_CASS7.080LV	Sample source:Donor human heart left ventricle | Tissue Type:LV | Group:Donor	Technical Replicates=1; Biological replicates=5; RAW_FILE_NAME(File Name)=AMIDE_CASS7.080LV.wiff
#COLLECTION
CO:COLLECTION_SUMMARY            	Human Heart tissue Donor hearts (Sydney Heart Bank) deemed suitable for heart
CO:COLLECTION_SUMMARY            	transplantation but unable to be transplanted (for reasons including
CO:COLLECTION_SUMMARY            	transportation logistics, immune incompatibility, and donor-recipient mismatch
CO:COLLECTION_SUMMARY            	in size) were procured as previously described40. These are not post-mortem
CO:COLLECTION_SUMMARY            	samples. These non-diseased donor heart samples were from patients with a
CO:COLLECTION_SUMMARY            	non-cardiac cause of death and no significant co-morbidities or cardiac risk
CO:COLLECTION_SUMMARY            	factors (hence why the hearts would otherwise have been used for transplant).
CO:COLLECTION_SUMMARY            	All hearts (non-diseased donor or ischemic) underwent formal pathological
CO:COLLECTION_SUMMARY            	examination by clinical anatomical pathology to confirm either normal
CO:COLLECTION_SUMMARY            	histological architecture or ischemic heart disease respectively. LV samples
CO:COLLECTION_SUMMARY            	were obtained immediately after harvest and snap frozen in liquid nitrogen (-196
CO:COLLECTION_SUMMARY            	°C). The study was approved by the Human Ethics Committee of The University of
CO:COLLECTION_SUMMARY            	Sydney (USYD # 2021/122). Procurement of a unique infarcted human heart The
CO:COLLECTION_SUMMARY            	unique infarcted human heart was acquired from a 48yo male patient, originally
CO:COLLECTION_SUMMARY            	on the national donor list, who suffered a catastrophic acute myocardial
CO:COLLECTION_SUMMARY            	infarction (MI) due to a blockage of the left anterior descending artery. This
CO:COLLECTION_SUMMARY            	patient suffered a cardiac arrest and at the Royal Prince Alfred Hospital,
CO:COLLECTION_SUMMARY            	Sydney, whereby a coronary angioplasty and stent insertion could not be
CO:COLLECTION_SUMMARY            	achieved. The patient was then kept on life support for 5d post-MI, at which
CO:COLLECTION_SUMMARY            	point no neurological activity was detected and the patient was declared
CO:COLLECTION_SUMMARY            	braindead. As the heart could not be used for transplant purposes, the next of
CO:COLLECTION_SUMMARY            	kin kindly agreed to organ donation for research. The heart was then collected
CO:COLLECTION_SUMMARY            	pre-mortem and cryopreserved within 15mins i.e. fragments from the right atrium
CO:COLLECTION_SUMMARY            	(MI RA), right ventricle (MI RV) and left ventricle (MI LV) were flash frozen
CO:COLLECTION_SUMMARY            	and stored in liquid nitrogen, or fixed in 10% neutral buffered formalin (NBF,
CO:COLLECTION_SUMMARY            	Sigma HTS012) overnight, before use.
CO:SAMPLE_TYPE                   	Heart
CO:STORAGE_CONDITIONS            	Described in summary
#TREATMENT
TR:TREATMENT_SUMMARY             	No treatment
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Samples were fragmented with metal bead and an extraction buffer of equal
SP:SAMPLEPREP_SUMMARY            	methanol chloroform. Once tissue is fully lysed, chloroform and HPLC water is
SP:SAMPLEPREP_SUMMARY            	added before centrifugation. Two layers are aliquoted and separated which was
SP:SAMPLEPREP_SUMMARY            	ran in the mass spectrometer.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Sciex 6500+
CH:COLUMN_NAME                   	Waters XBridge AMIDE 100 x 2.1 mm, 3.5 um
CH:SOLVENT_A                     	5% acetonitrile, 95% water containing 10 mM ammonium acetate with pH at 9
CH:SOLVENT_B                     	100% acetonitrile
CH:FLOW_GRADIENT                 	85%B and decreased after 8min to 35% and continue to decrease to 2% at 9min and
CH:FLOW_GRADIENT                 	maintained for 2min before ramping back to 85% within 1min
CH:FLOW_RATE                     	0.25ml/min
CH:COLUMN_TEMPERATURE            	40
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	ABI Sciex 6500+ QTrap
MS:INSTRUMENT_TYPE               	Triple quadrupole
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	The extracted samples were analysed on Sciex 6500 (LC-MS/MS systems) with
MS:MS_COMMENTS                   	parameter settings as following: curtain gas 70 psi; ion source gas 1 at 30 psi;
MS:MS_COMMENTS                   	gas 2 at 70 psi; source temperature at 350 ˚C; ion spray voltage was set at
MS:MS_COMMENTS                   	4500 V at negative mode and 3500 v at positive mode. All MRM transitions,
MS:MS_COMMENTS                   	collision energy, and declustering potentials were optimised using authentic
MS:MS_COMMENTS                   	chemical standards. Scheduled MRMs were based on retention time of each
MS:MS_COMMENTS                   	metabolite and on average of 10-30 ms dwell time were used to ensure sufficient
MS:MS_COMMENTS                   	data points across each peak.   
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	AUC
MS_METABOLITE_DATA_START
Samples	AMIDE_6.004ROB_LV10	AMIDE_6.004ROB_LV14	AMIDE_6.004ROB_LV18	AMIDE_6.004ROB_LV26	AMIDE_6.004ROB_LV28	AMIDE_6.004ROB_RA2	AMIDE_6.004ROB_RV1	AMIDE_6.004ROB_RV2	AMIDE_6.004ROB_RV3	AMIDE_6.004ROB_RV4	AMIDE_6.004ROB_RV5	AMIDE_CASS3.145LV	AMIDE_CASS6.048LV	AMIDE_CASS6.056LV	AMIDE_CASS7.004LV	AMIDE_CASS7.080LV	AMIDE_6.004ROB_RA1_02
Factors	Sample source:Infarcted human heart left ventricle | Tissue Type:LV | Group:Infarct	Sample source:Infarcted human heart left ventricle | Tissue Type:LV | Group:Infarct	Sample source:Infarcted human heart left ventricle | Tissue Type:LV | Group:Infarct	Sample source:Infarcted human heart left ventricle | Tissue Type:LV | Group:Infarct	Sample source:Infarcted human heart left ventricle | Tissue Type:LV | Group:Infarct	Sample source:Infarcted human heart right atrium | Tissue Type:RA | Group:Infarct (non-ischemic)	Sample source:Infarcted human heart right ventricle | Tissue Type:RV | Group:Infarct (semi-ischemic)	Sample source:Infarcted human heart right ventricle | Tissue Type:RV | Group:Infarct (semi-ischemic)	Sample source:Infarcted human heart right ventricle | Tissue Type:RV | Group:Infarct (semi-ischemic)	Sample source:Infarcted human heart right ventricle | Tissue Type:RV | Group:Infarct (semi-ischemic)	Sample source:Infarcted human heart right ventricle | Tissue Type:RV | Group:Infarct (semi-ischemic)	Sample source:Donor human heart left ventricle | Tissue Type:LV | Group:Donor	Sample source:Donor human heart left ventricle | Tissue Type:LV | Group:Donor	Sample source:Donor human heart left ventricle | Tissue Type:LV | Group:Donor	Sample source:Donor human heart left ventricle | Tissue Type:LV | Group:Donor	Sample source:Donor human heart left ventricle | Tissue Type:LV | Group:Donor	Sample source:Infarcted human heart right atrium | Tissue Type:RA | Group:Infarct (non-ischemic)
2H2MB	1260550.645	1498991.962	1249727.67	1323164.607	1251896.493	501157.1038	1216710.431	1019914.264	1116264.244	1157029.937	1231540.012	1729127.546	1843911.739	1903917.62	1461930.119	1115388.196	440698.1668
2-HG.	1118106.887	897655.5505	1088272.298	824018.7384	680884.1129	354961.338	752876.5316	687027.9219	834604.7453	835483.6656	680172.7339	403575.7697	358530.5109	479338.848	58738.36386	419409.7406	357336.436
2-IPM	155897.9868	145622.0696	140504.4567	133648.8629	117242.7974	79956.41342	176839.4848	153171.9531	119526.4656	213422.5173	170782.7478	404344.3314	218122.5181	180525.1692	82802.01838	1214295.364	91716.9557
2-KH	167818.5864	158360.4733	151002.1747	162259.812	138090.803	51368.23249	149185.3451	140610.9248	136287.8436	141598.4934	161524.7814	200887.9557	236431.35	216768.6641	177788.2825	119335.0386	56388.53792
2-MAA	16943.09648	N/A	8816.859832	10796.03216	7828.094772	N/A	15114.56351	12604.43279	14157.88816	18455.75535	13187.02296	17864.3155	26229.97757	29522.21403	15269.47928	13937.05991	N/A
2-OB	5805974.911	5445865.33	4189744.571	4915797.383	4744209.808	5413694.295	4218869.357	4844574.963	4644697.381	5712103.338	3769667.02	3999752.445	3912060.104	4262770.452	2975777.569	4332759.807	6509675.078
2-OD	8612522.806	6966637.666	9638645.07	8101789.651	7466256.928	5918256.542	8251171.17	8275662.578	8704593.174	8549827.013	8432253.994	8847011.635	8932901.323	7722164.108	5862367.171	7362821.383	6081952.969
2-oxoglutarate	7953366.048	5049906.996	7566535.777	5786629.455	6112039.22	2571038.462	6794858.897	5895367.668	6691366.964	7631333.078	7819943.394	6859218.635	7142335.567	4209760.163	3322067.244	5043074.182	2192905.482
3_HAA	14813.15504	12613.29927	10881.14221	13333.62897	12657.25533	19650.34901	13022.23503	14212.68412	11106.3905	16220.85549	10604.18786	2327.4874	24144.97539	13517.94863	7895.156082	31568.96156	22629.46226
3H3MGcoA	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	420.7015598	N/A	317.9950006	N/A	N/A	N/A	N/A	N/A	N/A
3-HB	465803.1553	272454.5969	485219.7129	398288.9378	296859.6589	89029.44097	284698.6191	297629.6599	343174.8819	361156.4355	323735.6341	98540.59306	284612.8494	118034.2635	155363.0392	98797.98724	97686.49291
3HB_USE	29039.75162	18263.07489	32925.17665	25928.59093	21837.16373	7768.007598	21484.10308	21768.48139	22478.40254	23988.48334	20929.42234	10118.68255	21155.60165	9463.27167	9140.496373	8678.70031	7575.498275
3-HK	1581.657128	730.8521076	1613.080034	N/A	735.9138822	N/A	1042.836704	1393.000469	N/A	4855.335479	N/A	691.0643218	1593.051233	1339.919564	N/A	N/A	838.5439521
3M2OB	17771849.85	14164292.51	17173669.17	16003573.04	13359886.76	5677880.645	15398791.95	17112986.27	22818003.8	24534137.45	18841062.3	22052337	20072947.19	12729423.67	5500413.325	5941257.905	12229988.38
3M4HPG	3070.725707	2256.286579	2077.305689	4167.189395	2142.788317	1523.695613	2219.363585	2045.109956	2141.026929	2515.650587	2398.288995	2969.288931	1503.005661	2869.769946	4090.011103	18679.11533	1686.478781
3-PG.	380966.6371	189405.8131	596636.337	938387.6832	259316.8369	118050.1619	1043057.29	1158687.486	257543.316	1118847.362	1332119.754	746695.4111	66881.41161	76772.06597	58054.04483	499925.9152	492446.2296
4-HPA	N/A	N/A	N/A	N/A	695.151228	N/A	682.2585224	926.0014311	1240.659468	N/A	N/A	N/A	N/A	N/A	N/A	393.9479906	N/A
5-HIAA	238656.1927	340706.0554	239212.3798	207138.599	301483.3281	680650.8349	479058.4138	646931.771	705004.7886	395738.3442	575057.4747	755990.0667	681975.8026	1999876.309	1355877.037	484538.7072	666953.6795
AA	119569.332	189236.7218	87998.5896	116470.6412	101049.5043	95708.05434	80073.52147	91605.81737	85094.43738	121118.1382	87118.78258	72063.72796	221458.0092	108256.5415	97631.16048	408229.9208	111887.4819
AAD	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	17606.85953	N/A	6710.588149	N/A	N/A	12942.60477
Acetyl CoA.1	22195.85612	15707.44475	35941.86996	27830.49935	28455.23552	5920.324336	23643.52862	25698.05198	33213.1009	20513.36412	25007.24032	14061.35952	67422.03809	63586.53406	42842.24126	53519.15084	7526.969807
Acetyl CoA.2	48249.50907	24818.7345	79305.46186	68122.6965	58408.35849	18872.20709	80721.336	65014.27283	91039.85592	49655.5624	61120.95577	83854.58484	211164.2992	236015.7569	98756.02545	119364.5244	18022.44342
Acetyl-coA	39330.0226	23400.17555	82866.08	66435.30455	52175.91716	15955.98581	71664.63003	54557.37932	77902.56822	48380.56885	58987.58713	78377.97692	163032.4935	214620.6014	100429.0999	106283.3799	14828.83568
Acetoacetyl-coA.1	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Acetoacetyl-coA.2	N/A	N/A	1511.112697	N/A	N/A	N/A	449.7984235	439.3547896	N/A	498.2035246	N/A	438.5551456	767.7224039	2559.463053	730.442239	573.9138423	N/A
Aconitate.	846579.6097	674200.8318	882083.5498	830453.5784	791981.5224	698317.2558	794354.1752	737533.8098	758622.3219	869633.1215	796254.922	616915.9935	730640.0808	573774.2602	791499.0899	785131.3666	696660.5446
ACP	734192.4741	629481.637	1947469.896	623849.2373	501063.4232	394051.9567	1480727.5	831555.9884	1697499.229	513506.1674	1010900.922	160723.2325	5456169.363	464248.9111	2759086.675	980711.6295	513603.1323
ADP.1	16213280.8	12062918.22	23232178.7	19079491.52	13150390.49	6863893.952	17066832.53	22372836.86	17888135.69	20434772.38	26129786.21	25913301.35	10733342.95	5420377.58	9290947.792	11493773.6	5558875.884
ADP.2	12293862.58	11760820.3	19067120.44	15739023.13	10862183.25	5291782.725	18962502.95	19160832.49	20859219.73	15857959.11	23724798.33	24792687.42	10844465.97	5279326.488	12536652.44	9056497.606	6298980.305
Allantoin	29773.92989	25584.52851	30159.3209	30249.76246	29085.91817	19730.71245	35796.66521	32104.34036	30897.6682	21401.98734	26359.4455	52271.66144	4413.301289	10168.2551	8437.596243	82460.08241	26168.98435
AMP.1	64096395.67	83676798.5	68233471.55	47074410.78	72012475.69	24401466.59	56598817.16	89248336.82	63569106.3	103044186.9	65162358.21	52513384.1	27342360.66	91714166.63	24169673.83	30529538.84	27167972.33
AMP.2	16966080.99	21820568.87	16443534.93	13132047.54	16853616.05	6530451.078	16048694.07	21015942.79	17380716.29	29746323.86	17157580.25	14755234.41	6975252.368	24458529.73	6935471.529	7727848.503	7305146.819
Arginosuccinate	101520.0582	110580.3302	25257.27158	26361.68378	34315.97306	12695.29188	29453.30099	49241.93731	N/A	N/A	N/A	83398.43526	16982.72731	20285.57044	82391.70869	36608.69513	N/A
Ascorbic acid	308171.9097	343296.478	430589.7861	412072.556	406074.7291	256108.8944	385169.5295	425286.0635	410761.6421	370818.2856	484432.9276	839776.7668	752542.3888	1055733.85	388872.2647	5631005.95	208436.5625
ATP.1	3738080.433	1492996.025	7874024	7477879.971	2891088.248	3435519.404	7422366.997	5713809.384	9092575.012	3547572.426	9896875.246	8476286.819	5532061.948	1842619.611	12031059.99	4033264.93	5887568.996
ATP.2	2709130.172	1127056.792	5058692.138	4899311.313	2024208.896	2298136.126	4946264.245	3937340.137	6085108.12	2577964.688	6959456.69	5573626.449	3714069.272	1374978.617	8017600.471	3022059.487	3505509.128
Biotin	1634181.51	2209880.541	1639966.472	1736467.031	1446363.604	1015714.399	717329.9235	857980.3007	804454.2053	717829.137	695537.2221	1138918.103	3883982.004	2701611.386	2083069.67	3162334.269	1113502.275
C5-DC	835.0473911	639.53625	N/A	390.6680461	N/A	1538.716445	1336.277233	926.8034326	1440.251341	1427.881575	571.7967039	681.9377536	3084.061907	N/A	495.3828686	459.7120661	302.3505815
cAMP	163665.7748	131663.5784	77665.70629	167789.1716	129197.7629	33286.82362	137473.7961	127635.8001	158551.8508	136270.3281	138149.272	122828.9336	167827.9068	139705.84	119372.9188	179460.1901	82039.60873
cGMP	2998.300131	1709.235941	N/A	1792.430925	1598.162849	2433.650276	2916.876863	3126.593995	3341.418314	2127.286371	2425.168228	3123.324406	N/A	N/A	708.6932228	13964.47899	1149.397461
Cholic acid	N/A	N/A	279.4675824	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	631.5448334	941.2863467	413.4671516
CholSO4	31100.19897	28486.27343	24169.86188	26031.24302	25780.17555	23255.18426	29227.41052	42364.30374	37459.93269	40633.91555	33437.74096	58368.92921	16459.40431	128236.4329	30643.43456	9871.395036	37746.27292
Citraconic acid	25050441.82	26532765.62	18588114.65	20695825.13	22114544.42	25833102.16	17106194.44	22450480.36	20070008.19	22495366.6	17644439.98	18221540.78	17155835.27	19617930.88	9796024.74	20630275.02	27008273.26
Citrate.	45572684.34	104772663.9	52597381.02	37513076.93	60765176.25	113688596.5	111225187.6	149326580.6	129595766.3	36826149.65	160798799.2	209607953.1	194221186.9	537931222.9	401147100.9	152660179	203844982.1
Citrate D4	861991.2997	1231776.269	1316670.947	939836.6161	705063.799	2748587.282	1036450.593	1647100.702	1735131.787	1069687.456	1520586.876	1979779.155	1542583.123	1394670.721	1679621.167	1214911.556	1778637.038
CoA.1	N/A	N/A	N/A	N/A	N/A	N/A	N/A	1867.319728	2694.143847	677.7836563	N/A	1343.942219	N/A	N/A	N/A	N/A	N/A
CSA	2093.89567	1962.759577	1524.466856	2178.716521	1499.655452	3232.574834	1384.377426	2423.042392	2379.048686	668.6901454	2284.472453	5502.713753	N/A	1853.950399	1258.249801	141525.1645	1228.631662
DCA	20662.6044	22208.3376	49200.03336	48730.27069	19985.65291	23681.13396	21785.98843	18706.00253	17067.1271	16524.96148	31053.95741	83696.95492	21073.89646	34550.80222	81637.6471	24855.65604	17951.26103
D-Glucolactone	N/A	N/A	N/A	N/A	N/A	N/A	2864.185196	N/A	N/A	N/A	N/A	13404.9986	N/A	N/A	N/A	N/A	N/A
DRP	163242.52	207420.3364	126777.5675	158107.8751	164129.5897	154755.2653	154741.46	155050.2386	143242.1152	177642.4848	165807.6306	306439.3214	39684.15141	115687.9997	91938.32036	260667.8306	134776.7891
E4P.1	623115.8639	158375.8504	1468261.525	814165.0554	610652.7934	203086.5223	1235522.033	684068.3153	1516429.867	451850.1565	887109.8513	344693.6359	4159120.492	536488.2725	2325387.538	965411.9229	258676.0397
E4P.2	1728875.989	500709.421	4445699.617	2568979.085	1878804.446	666662.2489	3571621.064	2337758.423	3670462.241	1166323.672	2641658.715	867553.3964	11767187.13	1545564.007	5826025.639	2764657.948	808682.839
Folate	1279.535727	N/A	748.1639417	618.2039419	1443.726003	N/A	N/A	N/A	580.9861517	N/A	1162.550086	N/A	N/A	1592.994242	N/A	5029.755015	656.6452432
Fruc-1,6-bP.	226302.6343	280358.1418	190941.8427	197802.9158	159820.9545	131564.1089	242307.4546	286828.9555	249725.1484	275499.242	283411.9365	351118.7718	180192.3136	115910.3089	91984.55839	404095.6924	114016.1731
Fruc-6-P.	18759163.16	22031982.92	42004393.37	31454361.92	16493810.12	13191643.42	29894111.72	24821205.19	32651265.74	15699051.31	23786256.9	9722220.269	113273254.5	17737382.06	60954342.07	31862455.68	9836953.981
Fumarate.	16593276.79	10774594.99	13397739.41	14704157.84	12757042.22	5672999.114	14243683.5	15143210.71	17892635.39	20949722.38	15176011	13922277.82	12694516.05	11053383.11	5814479.074	5126405.594	10848580.56
G3P.	1033263.838	757022.8654	1001506.388	916988.325	602671.9608	922489.5683	1720839.795	1761693.477	689392.2045	1892661.878	1427601.783	1125651.311	366904.6344	262505.1676	242598.2097	1603286.546	567991.8204
GAA	103819.7236	82450.70514	73872.81453	185429.0256	72676.45943	112516.66	53185.9732	70012.01463	79152.61485	81402.39084	154609.8213	115778.2715	76692.26245	100212.9275	59958.27978	161638.0954	83526.72618
GDP	29681.53102	40819.61439	22887.4843	24951.52744	32242.71602	67368.75285	44890.50966	45849.8739	34267.76376	39939.48325	43275.86198	72286.29075	33644.52183	115553.777	88167.75897	75597.73335	70388.21074
Glucose	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Glucose 6-phosphate.	20953570.37	9839727.734	51556775.45	25021624.3	18819097.9	9915002.836	36875542.32	26470140.71	37450247.52	16300218.11	27227359.45	10045612.51	101943672.5	15202484.84	55173610.3	29579132.65	10561016.35
Glyceraldehyde.	361637.7258	211719.1929	328727.7449	246786.4954	131009.7564	124627.0158	115718.9947	307156.0074	296868.0302	353310.0162	289169.4239	892514.0385	92730.21703	82080.94272	47664.78038	25703.08859	176491.8951
glycerate 1,3 phosphate	N/A	636.39273	N/A	N/A	N/A	887.0798057	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
glycerate 2,3 phosphate	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
glycerate 2,3 phosphate.2	N/A	814.6752626	N/A	N/A	N/A	N/A	N/A	N/A	1009.428512	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
glycerol 3 phosphate.1	58368211.79	61743885.83	53782116.57	48729801.24	49985483.18	37548739.81	57809156.18	76814933.53	70327314.51	96953514.35	70477909.92	128885325.6	76800374.35	85712893.65	30472946.58	109754176.9	38920636.26
glycerol 3 phosphate.2	3127211.272	4134840.007	3095912.497	2938486.585	3133634.704	2376862.793	3818454.975	4429002.438	4157317.451	5064519.66	3999290.879	8181926.167	3870757.814	4331686.395	2025692.27	6529311.317	2295752.489
GMP	345260.0257	774214.5623	314075.4766	286364.1175	458337.0526	133951.6898	215800.8579	386793.8982	231494.1801	652341.2245	331844.7052	198249.7822	144256.7099	547061.4339	93115.26187	354726.7377	203975.0921
GSSG	40230073.28	35209162.71	48811300.09	40178531.83	36687948.41	16630691.09	30137430.98	29632579.52	36311034.44	33861160.1	30540754.92	44643608.48	40251507.91	41068972.84	15835623.85	36307441.79	19516760.56
GSSH	313348.4491	109433.8003	281658.0796	130502.0267	128921.3082	44553.72259	136379.628	190543.5109	189094.5746	116083.5703	161863.4597	201154.3581	254286.0282	224529.263	60200.73474	111262.3727	88105.92215
Guanosine.1	2149891.474	3868078.302	1616091.256	2332855.704	2406177.818	1967512.028	1174439.757	1291111.209	1017547.614	847119.9292	1107176.584	1173147.651	3368485.065	1998528.132	901961.1942	5143527.584	1967638.695
Guanosine.2	683294.0191	1360672.276	530963.7841	743306.8628	697312.7659	587887.2618	334553.3156	416861.5552	353611.7771	313995.8946	344272.2447	379332.5049	996903.7832	601137.3058	281909.718	1584178.748	672187.5158
HCA	3753.65782	4804.454196	2675.657475	2105.21228	3022.00192	988.9691344	1603.961273	1503.372557	N/A	1766.66068	1250.68607	1999.904907	1436.130296	8180.580806	4409.081419	1130.299445	2621.531394
HICA	31803.80985	24629.43491	26262.7012	25103.76852	30951.27338	11901.28237	18118.13594	21619.73647	22390.05641	23197.94444	38289.30709	109989.731	71478.04785	38112.63807	57709.38587	47211.12373	20559.16896
HMG-coA	31414.38592	13822.41841	19656.53369	24037.86131	6844.674894	19540.83451	17248.8819	17053.20841	32900.1295	30893.14466	20360.71916	2442.946432	1788.083212	7243.489188	3813.908876	1496.962827	15240.54713
Homogentisate	3484.559443	7661.246333	7017.86279	N/A	6208.974577	N/A	N/A	7416.267494	5910.92107	3632.5902	N/A	3197.636909	3167.773501	N/A	N/A	6981.065355	N/A
Hypoxanthine	10292741.13	15631489.03	7369924.703	9609797.485	8097544.082	7290228.54	6743831.593	7234161.465	7011981.111	9800020.419	7130527.225	5702850.021	17412515.34	8247976.14	7449798.148	30947315.94	9309261.2
Inosine	60600536.22	107685513.1	46297402.8	60973908.16	49043687.99	30672676.04	29814105.41	39677537.97	34442635.96	51489213.17	37343996.43	50452906.47	118245610.6	58687011.55	41206623.02	144181032.8	38348092.73
Isocitrate	217316.9523	225715.1373	290480.8884	68132.6747	200823.9701	605791.0629	471291.9172	528414.1311	536164.6304	307711.9398	459768.9288	705175.9383	1403756.405	3701258.183	2123639.927	846058.9759	471458.9773
Kynurenic acid	15543.47319	24576.54998	11667.46313	21233.42185	17787.2942	50576.57229	19310.4697	24593.1235	13876.79871	38417.19582	16156.47241	40974.13225	22966.27742	39441.09846	32671.27602	36946.07497	68053.58058
Kynurenine	165281.9427	131327.7792	160051.8583	153687.4546	142380.7592	76703.80235	133576.3519	161666.3793	177594.0874	142967.2061	159166.7801	210795.0697	108596.3267	381246.3108	130972.3956	716557.123	78552.1317
Lactate	243290056.9	157688766.7	237929909.3	208311995.4	167398758	91857824.65	144919771.4	155191434.6	178044993.6	199202315.5	155542066.1	149023891	225329597	176450812.5	90915562.72	204375136	109170627.4
Lactulose	N/A	N/A	N/A	N/A	N/A	4032.345952	N/A	2756.377097	N/A	N/A	N/A	N/A	844.2203038	N/A	1663.092341	N/A	N/A
L-Cystine.1	112610.0698	211625.7116	27441.89509	69096.24873	128269.4904	78966.29286	40491.48169	64853.67726	59851.25614	75570.02027	59069.62104	18971.18462	56757.08123	53462.76602	11665.63897	129909.9232	98160.1478
L-Cystine.2	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Lipoate	N/A	N/A	664.5846094	N/A	9239.970269	18645.47383	N/A	N/A	N/A	14334.04347	N/A	N/A	N/A	62571.75635	N/A	N/A	20678.76491
lipoic acid	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Malate.	199326613.8	162398919.6	223581584	201417218.7	169082343	97974615.98	176063687.7	217596793.8	248925641.8	267394161.7	236457388.9	229008021.1	201415422.4	147939009.9	87081717.68	82440589.65	138508739.5
Malonate.	534081.9648	336641.7971	626048.6471	494617.5019	415041.6918	140482.4288	372419.4051	390768.9638	409157.7035	386441.6194	396925.6173	125209.851	357072.2373	167561.5185	185196.2855	143988.425	114859.5066
Malonyl-coA.	1655.650099	1643.93385	648.8632765	N/A	N/A	N/A	1283.94709	N/A	N/A	1155.594503	N/A	N/A	2148.571102	3362.141448	1361.205714	2360.046208	N/A
MEV	5504.562528	1324.829936	2326.483515	4323.525175	1597.78082	1712.128571	N/A	4551.89345	8635.513457	12367.14879	1287.280684	1513.200091	2552.099813	2057.577236	3043.67485	1589.401351	15934.03591
N-Acetyl-L-Ala	165435463.4	76430954.06	138788412	116767404.3	101412414	38911240.11	114300090.7	142361349.4	157794789.9	188210220.8	143337866.8	117284895.4	163633938.2	125518420.1	69861201.88	56655974.42	74003003.78
NAD	729504.7521	147756.8168	469190.5018	599325.2344	215382.1751	169472.3986	133088.5683	331102.4328	547858.6811	715452.8029	93872.14763	19341.42968	525056.9314	1105090.138	659816.4488	7298133.873	397283.6636
NADH	358228.0831	184982.9703	402938.6191	365783.8055	312741.6363	133996.1441	251571.3901	339685.0203	362841.0677	286059.2626	211032.9322	92158.16719	767362.3334	1009511.585	456344.3938	2375766.31	141556.3531
NADP.1	410705.0059	357198.795	495088.4704	464756.8341	347540.2446	191900.7603	444819.1745	477155.9523	390714.1428	329210.2745	434693.4745	483059.2944	318145.1808	426143.2843	232637.7274	429752.9243	188501.4159
NADP.2	33735.60356	24825.19077	40446.00475	39238.83461	21401.7284	15140.08172	29927.95763	20351.3244	29053.06161	24059.5587	32150.24956	33399.92588	25227.48161	28782.45365	16811.76034	30492.45448	15509.50893
NADPH	6890.932394	5062.635352	12321.44746	4132.372429	7237.718133	5072.858586	10907.72312	6707.147656	10313.97121	7612.406022	3378.312209	18768.42035	31920.51162	31500.09993	12843.89019	29497.08259	8750.233868
N-carbomyl-aspartate	6346.657984	6359.706737	6440.509896	3980.915092	8841.812118	4296.783388	4985.310945	6278.706497	5596.793236	4234.029613	3674.107705	7981.156414	10494.17202	18865.37528	5389.293531	13314.61706	6053.188662
Niacinamide	593.4668248	1227.172122	699.4025172	464.5228405	897.1790482	244.6524019	522.2804958	557.7126032	670.8557964	1359.268248	937.8449081	606.5410873	529.8676255	325.0378071	313.7704403	779.6833507	396.3061442
Nicotinate	N/A	2656.333592	1496.140998	2411.504555	2227.590129	N/A	2073.715607	N/A	N/A	N/A	2314.126831	2787.777627	1790.016148	3445.63771	1043.336772	1426.122215	N/A
Orotate	N/A	N/A	80955.19884	N/A	N/A	136504.5567	110202.6281	N/A	N/A	N/A	185840.9473	N/A	257119.9682	868204.4902	N/A	90210.89339	N/A
Oxaloacetate.	223937.7345	206644.814	208104.2018	181909.2992	165918.3775	155598.4762	107734.0045	223051.5901	177575.2682	188676.2175	195610.0224	136995.5672	277590.4764	170749.2847	122400.1619	271777.2474	155511.1701
p-AB	128812.1055	200034.502	79513.41855	116487.4235	103166.7073	95386.71329	84745.32257	95349.95989	88841.69523	112993.6853	90572.58706	75263.26702	222953.2676	98195.1795	105194.9237	431069.434	111410.0668
PEP.	28473.64124	30691.50468	18877.15141	32539.0079	25175.12589	23973.02702	33869.86266	47434.14879	31900.51473	48949.39292	50674.60104	20176.32095	15619.84513	11153.07947	2705.395366	34535.00582	30445.90815
Phe-d8	2371733.828	2599798.734	2673176.16	2619830.392	2767827.783	2679932.208	2524170.492	2632866.99	2592273.422	2693927.566	2679534.593	3537831.13	2989861.886	2899602.53	3159499.677	2886696.437	2493892.125
Phenyllactic	16342.10251	10861.95404	8993.123781	6534.404632	9074.780055	15612.17465	1371.302261	6701.526516	9523.072402	10792.93092	9823.074643	65226.75817	19022.07331	44168.05108	13932.11304	203031.3515	7950.167653
Phenylpyruvate	1414.904886	N/A	N/A	1853.788982	8550.044884	N/A	N/A	N/A	N/A	1109.630125	N/A	N/A	N/A	N/A	N/A	N/A	2490.954055
Phosphocreatine.1	453585.3373	147626.8471	1618257.815	2148753.374	1211543.003	10387439.39	5960115.856	2406580.383	3846470.281	156740.2533	5679370.982	2181141.543	6181262.135	5600616.152	3208872.354	2645758.822	9932569.8
Phosphocreatine.2	152383.5386	46173.79419	534371.5374	742189.411	389921.7545	3004799.27	1980115.274	728249.8556	1298542.892	51486.53917	1812243.247	636545.4565	2053536.337	1741785.993	980407.5019	801710.8261	3492799.84
Phytonadione	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Prephenate	1991394.228	3074875.611	1378263.498	1733552.157	2065500.803	1098899.859	556134.8204	706589.8091	787329.6921	715055.5149	622139.196	278382.326	513759.8453	227834.7805	237371.451	1187393.942	1014516.297
Pyroglutamic acid	41439.25101	26478.2735	45663.01265	49079.06554	33780.06245	14515.80828	35018.62166	39229.59884	42568.65179	58572.14435	44926.09689	37836.1959	63884.20159	80146.33337	19665.70888	47900.44505	20013.77378
Pyrophosphate	2397481.824	1779086.813	2027654.473	2064092.854	1621010.245	1757703.836	1653791.599	1969064.013	2189566.241	2852893.726	1705855.875	1071550.39	1323857.883	1262965.15	1402554.063	1116854.055	2516166.615
Quercetin	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
R5'MP.1	46774.99025	76699.41849	82428.35755	67016.72638	53391.15355	30953.77191	60547.7481	58292.21152	66462.65834	54536.08453	44244.83945	64921.08691	67778.65179	76205.09466	46685.89417	25901.20196	48488.11086
R5'MP.2	36554.86731	48123.49817	53296.55768	36227.27116	53197.99245	31854.6632	78187.08819	36616.12576	75293.64936	42170.61257	49598.61511	102712.6973	395822.288	208145.3681	62756.64242	49803.88474	26641.19321
Rhamnose.1	3681.249264	5796.174098	3240.522225	3453.392552	4950.444059	N/A	7576.644434	14945.17153	N/A	4260.784804	10757.58632	18053.10686	15700.03757	63316.09709	23802.03126	5052.331514	N/A
Rhamnose.2	3400.575415	10603.7764	8115.674488	6691.022726	10628.57136	41187.7602	23316.33684	1555.433629	35982.75783	21870.42527	27741.54529	57563.10709	151079.4745	483094.7873	125871.8108	4879.825564	33553.33856
Saccharopine	34014.07498	49989.48805	29719.5657	44864.17492	49103.03313	37543.18967	58175.75927	33204.06983	39493.91015	51110.5649	59648.32808	53531.415	48018.6725	45798.26862	61614.7103	70524.90713	65987.02549
S-adenosyl-L-homocysteine	378471.8183	513064.5914	347873.1573	382274.9508	393147.8333	277413.4489	228058.3083	277756.6974	250351.7726	329565.2811	271122.6328	359339.7354	421196.8374	429714.2541	271950.5411	733124.5632	248250.5207
Succinate	145753975.6	105354284.4	155872410.1	134402082.4	122084868.9	39989624.87	154896085.2	156275194.4	176276928.9	177565728.3	157410789.3	79132225.67	237209187.3	150785926.4	138364402.2	116156117.9	30597535.08
Suc-coA	925.3300402	N/A	N/A	1265.089295	N/A	N/A	2166.668649	1048.265267	1814.326434	682.1656898	1302.19982	N/A	1874.346406	675.8543862	1182.323486	N/A	N/A
Sucralose	412.0481089	N/A	N/A	347.6723617	N/A	N/A	N/A	N/A	N/A	N/A	N/A	1716.224638	N/A	1395.718853	N/A	N/A	N/A
Taurine	155009462.6	140982417.2	152986819.6	127095946.5	114801957.1	113252971.7	71437531.41	92559294.55	93821353.45	99572444.44	67325806.76	125686718.6	141136347.7	140949276.9	76371244.02	72946845.26	112065992.5
TDCA	8172.18091	8145.694674	9451.477495	6832.821736	6468.85887	9002.247956	6776.29634	7324.199822	7568.306968	5003.261811	30114.16125	40320.80722	848.5435396	226327.2521	7642.937976	61231.83032	303530.1329
Thymidine	15817.64567	11063.37589	8262.071294	6384.683514	10982.35248	8001.32761	8812.231985	8839.984344	8388.646616	7690.113695	9197.803095	1409.174905	3653.66093	15124.09765	3459.584884	70726.52845	12999.99113
Thymine-d4	651926.2916	567207.1812	664359.3567	661790.1996	597986.9029	557722.1393	572412.534	595003.4784	612114.8809	714272.2229	622330.3887	661539.6025	721835.1854	699546.6286	791466.3641	716177.7664	602311.0133
TPP	138451.7193	90179.84155	200113.6051	148729.9959	160426.3966	56331.76431	69045.47618	178465.6969	180335.1245	193124.7066	195352.8307	128081.549	61949.27884	205788.1466	62063.7279	79998.26246	112012.2238
Tropisetron	27500.67207	23316.11993	18502.7895	22476.53898	17053.76743	72198.11319	23476.68743	31698.81025	13101.80151	20423.04573	38520.90379	49262.08005	14933.43925	26185.65255	92986.89518	37778.84507	50222.47624
U5'dP.	15187.8888	9943.216178	24927.94942	21437.99067	7622.454698	4296.068608	20631.23855	16232.4561	33424.89672	16593.27301	13638.67198	10221.90321	45681.21735	41115.28231	17778.93287	13614.44386	5650.711944
UDP-N-acetyl-glucosamine	4622620.539	6323270.424	3805399.422	4073902.179	4085146.618	3575876.46	3112637.414	3090794.268	3893524.998	3854063.54	3130304.94	3894067.274	6504765.434	4298105.759	2813688.618	5796526.924	3276906.182
Uracil	28299.84847	48228.41012	18058.83405	32678.1429	21908.46934	15036.7946	8311.807577	9656.090152	9843.599678	20773.75157	8597.943901	5445.424254	53464.67856	51087.41305	44605.50593	83755.59292	21658.79895
Urate	3796457.781	2864656.694	2517531.828	2826688.393	2627875.615	1610771.892	1447929.104	2565343.314	2210787.87	2040408.997	1762330.958	769498.7275	362672.0206	455114.8973	130859.4218	5397478.181	1657396.118
Ureidopropionic acid	3051836.982	1659231.197	2889447.879	2375355.033	1652931.493	1120593.065	2744197.786	2893059.589	3771241.441	3595683.66	3246635.348	2695149.809	3136748.147	2505369.871	1162123.785	1692719.399	1500448.119
Uridine	1452526.006	1836689.132	1332395.435	1267053.928	1208841.275	871386.3373	680181.9698	758926.2629	724324.2018	623250.7313	581365.3842	1006310.052	3245293.224	2204951.053	1826855.495	2858751.1	990268.1399
XAN	81196.47806	44652.14617	72999.87411	51362.42452	43662.52486	30316.88889	58163.75221	67899.33476	54500.82308	59306.69494	51852.33774	202178.8494	141986.7785	144066.4477	55736.62476	50854.35268	28874.3653
Xanthine	1028595.424	1086932.869	763913.8013	988859.2177	912444.8518	1168460.88	913607.8175	892573.9209	911799.307	1127861.739	948684.2977	214379.9625	1495947.083	885282.6177	695604.2102	1991353.751	1697733.329
Xanthosine.	149151.2315	300180.9097	113579.1755	160502.1941	158231.9106	153670.2613	94288.39381	96651.72362	85389.70921	61540.35126	94682.9062	91976.07688	233131.8646	132077.023	75974.83039	361602.1904	133345.1095
dihydroxyacetaone phosphate.1	5414424.876	3781654.407	5276335.506	4597474.954	3727598.293	5144260.969	9677044.208	6368144.847	7937566.483	9723223.779	9936256.209	7612948.765	3336987.446	703266.0284	1251974.313	10174807.35	3811479.114
dihydroxyacetone phosphate.2	3493812.46	2251434.309	2984906.068	2586421.255	2232090.212	2691950.531	4770553.97	4277390.93	4265815.5	5554551.814	4966870.461	4087275.621	1940294.972	416481.3828	756975.8065	5557161.562	2164862.918
alpha ketoglutarate	10587021.51	6834229.649	10369629.32	9805652.174	8659013.453	3646773.434	9898483.213	9574691.356	9225392.439	9422804.294	8288469.302	8919475.442	11210623.21	6002243.295	4755729.193	7073550.293	3276583.623
GTP	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	1306.337809	1175.916413	2027.651939
Fructose	242815.0686	184026.3374	269574.8653	199963.6945	193924.3655	112369.2687	173848.1379	221139.187	193158.736	170614.141	180389.0724	954525.2805	151113.7836	22565.62317	64987.4891	53001.06547	96873.24215
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	HMDB	KEGG
2H2MB	HMDB0001987	NA
2-HG.	HMDB0059655	C02630
2-IPM	#N/A	#N/A
2-KH	NA	NA
2-MAA	#N/A	#N/A
2-OB	NA	NA
2-OD	NA	NA
2-oxoglutarate	HMDB0000208	C00026
3_HAA	NA	C00632
3H3MGcoA	NA	C00356
3-HB	HMDB0000442	NA
3HB_USE	HMDB0000442	NA
3-HK	#N/A	#N/A
3M2OB	HMDB0000019	C00141 
3M4HPG	#N/A	#N/A
3-PG.	#N/A	#N/A
4-HPA	NA	C00642
5-HIAA	HMDB0000763	C05635
AA	HMDB0001043	C00219
AAD	HMDB0302754	C00956
Acetyl CoA.1	HMDB0001206	C00024
Acetyl CoA.2	HMDB0001206	C00024
Acetyl-coA	HMDB0001206	C00024
Acetoacetyl-coA.1	#N/A	#N/A
Acetoacetyl-coA.2	#N/A	#N/A
Aconitate.	#N/A	#N/A
ACP	METPA0019	C00229
ADP.1	NA	C00008
ADP.2	NA	C00008
Allantoin	HMDB0000462	C02350
AMP.1	HMDB0000045	C00020
AMP.2	HMDB0000045	C00020
Arginosuccinate	HMDB0000052	C03406
Ascorbic acid	HMDB0000044	C01041
ATP.1	HMDB0000538	C00002
ATP.2	HMDB0000538	C00002
Biotin	HMDB0000030	C00120
C5-DC	HMDB0013130	NA
cAMP	HMDB0000058	C00575
cGMP	#N/A	#N/A
Cholic acid	HMDB0000619	C00695
CholSO4	HMDB0000653	C18043
Citraconic acid	#N/A	#N/A
Citrate.	#N/A	#N/A
Citrate D4	#N/A	#N/A
CoA.1	NA	C00010
CSA	#N/A	#N/A
DCA	NA	C11149
D-Glucolactone	NA	C00198
DRP	NA	NA
E4P.1	HMDB01321	C00279
E4P.2	HMDB01321	C00279
Folate	#N/A	#N/A
Fruc-1,6-bP.	#N/A	#N/A
Fruc-6-P.	#N/A	#N/A
Fumarate.	#N/A	#N/A
G3P.	#N/A	#N/A
GAA	HMDB0000128	C00581
GDP	#N/A	#N/A
Glucose	HMDB0000122	C00031
Glucose 6-phosphate.	HMDB0001401	C00092
Glyceraldehyde.	HMDB0001051	C02154
glycerate 1,3 phosphate	NA	C00236
glycerate 2,3 phosphate	#N/A	#N/A
glycerate 2,3 phosphate.2	#N/A	#N/A
glycerol 3 phosphate.1	NA	C00093
glycerol 3 phosphate.2	NA	C00093
GMP	HMDB0001397	C00144
GSSG	HMDB0003337	C00127
GSSH	NA	NA
Guanosine.1	NA	C00035
Guanosine.2	NA	C00035
HCA	HMDB0031489	C19122
HICA	NA	C04185
HMG-coA	NA	C00356
Homogentisate	HMDB0000130	C00544
Hypoxanthine	HMDB0000157	C00262
Inosine	HMDB0000195	C00294
Isocitrate	HMDB0000193	C00311
Kynurenic acid	NA	C01717
Kynurenine	HMDB0000684	C00328
Lactate	HMDB0000190	C00186
Lactulose	HMDB0000740	C07064
L-Cystine.1	NA	C00491
L-Cystine.2	NA	C00491
Lipoate	HMDB0001451	C16241
lipoic acid	HMDB0001451	C16241
Malate.	#N/A	#N/A
Malonate.	#N/A	#N/A
Malonyl-coA.	#N/A	#N/A
MEV	NA	C00418
N-Acetyl-L-Ala	HMDB0000766	NA
NAD	HMDB0000902	C00003
NADH	HMDB0001487	C00004
NADP.1	NA	C00006
NADP.2	NA	C00006
NADPH	HMDB0000221	C00005
N-carbomyl-aspartate	#N/A	#N/A
Niacinamide	HMDB0001406	C00153
Nicotinate	#N/A	#N/A
Orotate	#N/A	#N/A
Oxaloacetate.	#N/A	#N/A
p-AB	NA	NA
PEP.	#N/A	#N/A
Phe-d8	NA	C00079
Phenyllactic	NA	C01207
Phenylpyruvate	HMDB0000205	C00166
Phosphocreatine.1	HMDB0001511	C02305
Phosphocreatine.2	HMDB0001511	C02305
Phytonadione	#N/A	#N/A
Prephenate	#N/A	#N/A
Pyroglutamic acid	#N/A	#N/A
Pyrophosphate	HMDB0000250	C00013
Quercetin	#N/A	#N/A
R5'MP.1	NA	NA
R5'MP.2	NA	NA
Rhamnose.1	NA	C00507
Rhamnose.2	NA	C00507
Saccharopine	#N/A	#N/A
S-adenosyl-L-homocysteine	HMDB0000939	C00021
Succinate	HMDB0000254	C00042
Suc-coA	#N/A	#N/A
Sucralose	#N/A	#N/A
Taurine	HMDB0000251	C00245
TDCA	NA	C05463
Thymidine	HMDB0000273	C00214
Thymine-d4	NA	C00178
TPP	HMDB0001372	C00068
Tropisetron	NA	C13666
U5'dP.	#N/A	#N/A
UDP-N-acetyl-glucosamine	HMDB0000290	C00043
Uracil	HMDB0000300	C00106
Urate	HMDB0000289	C00366
Ureidopropionic acid	#N/A	#N/A
Uridine	HMDB0000296	C00299
XAN	HMDB0000292	C00385
Xanthine	HMDB0000292	C00385
Xanthosine.	#N/A	#N/A
dihydroxyacetaone phosphate.1	#N/A	#N/A
dihydroxyacetone phosphate.2	#N/A	#N/A
alpha ketoglutarate	#N/A	#N/A
GTP	#N/A	#N/A
Fructose	#N/A	#N/A
METABOLITES_END
#END