#METABOLOMICS WORKBENCH dbarnett37_20250804_093018 DATATRACK_ID:6250 STUDY_ID:ST004106 ANALYSIS_ID:AN006808 PROJECT_ID:PR002581
VERSION             	1
CREATED_ON             	August 12, 2025, 10:14 am
#PROJECT
PR:PROJECT_TITLE                 	Mitochondrial complex III-derived reactive oxygen species amplify
PR:PROJECT_TITLE                 	immunometabolic changes in astrocytes and promote dementia pathology
PR:PROJECT_SUMMARY               	Neurodegenerative disorders alter mitochondrial functions, including the
PR:PROJECT_SUMMARY               	production of reactive oxygen species (ROS). Mitochondrial complex III (CIII)
PR:PROJECT_SUMMARY               	generates ROS implicated in redox signaling, but its triggers, temporal
PR:PROJECT_SUMMARY               	dynamics, targets, and disease relevance are not clear. Using site-selective
PR:PROJECT_SUMMARY               	suppressors and genetic manipulations together with live mitochondrial ROS
PR:PROJECT_SUMMARY               	imaging and multiomic profiling, we found that CIII is a dominant source of ROS
PR:PROJECT_SUMMARY               	production in astrocytes exposed to neuropathology-related stimuli. Astrocytic
PR:PROJECT_SUMMARY               	CIII-ROS production was dependent on nuclear factor-κB (NF-κB) and the
PR:PROJECT_SUMMARY               	mitochondrial sodium-calcium exchanger (NCLX) and caused oxidation of select
PR:PROJECT_SUMMARY               	cysteines within immune- and metabolism-associated proteins linked to
PR:PROJECT_SUMMARY               	neurological disease. CIII-ROS amplified metabolomic and pathology-associated
PR:PROJECT_SUMMARY               	transcriptional changes in astrocytes, with STAT3 activity as a major mediator,
PR:PROJECT_SUMMARY               	and facilitated neuronal toxicity. Therapeutic suppression of CIII-ROS in mice
PR:PROJECT_SUMMARY               	decreased dementia-linked tauopathy and neuroimmune cascades and extended
PR:PROJECT_SUMMARY               	lifespan. Our findings establish CIII-ROS as an important immunometabolic signal
PR:PROJECT_SUMMARY               	transducer and tractable therapeutic target in neurodegenerative disease.
PR:INSTITUTE                     	Weill Cornell Medicine
PR:DEPARTMENT                    	Appel Alzheimer's Disease Research Institute, Feil Family Brain and Mind
PR:DEPARTMENT                    	Research Institute
PR:LABORATORY                    	Orr Laboratory
PR:LAST_NAME                     	Barnett
PR:FIRST_NAME                    	Daniel
PR:ADDRESS                       	413 East 69th St, New York, NY, 10021, USA
PR:EMAIL                         	dmb4001@med.cornell.edu
PR:PHONE                         	5854659449
PR:FUNDING_SOURCE                	National Institute on Aging, National Institutes of Health
#STUDY
ST:STUDY_TITLE                   	Mitochondrial complex III-derived reactive oxygen species amplify
ST:STUDY_TITLE                   	immunometabolic changes in astrocytes and promote dementia pathology
ST:STUDY_TYPE                    	Targeted metabolomics
ST:STUDY_SUMMARY                 	Neurodegenerative disorders alter mitochondrial functions, including the
ST:STUDY_SUMMARY                 	production of reactive oxygen species (ROS). Mitochondrial complex III (CIII)
ST:STUDY_SUMMARY                 	generates ROS implicated in redox signaling, but its triggers, temporal
ST:STUDY_SUMMARY                 	dynamics, targets, and disease relevance are not clear. Using site-selective
ST:STUDY_SUMMARY                 	suppressors and genetic manipulations together with live mitochondrial ROS
ST:STUDY_SUMMARY                 	imaging and multiomic profiling, we found that CIII is a dominant source of ROS
ST:STUDY_SUMMARY                 	production in astrocytes exposed to neuropathology-related stimuli. Astrocytic
ST:STUDY_SUMMARY                 	CIII-ROS production was dependent on nuclear factor-κB (NF-κB) and the
ST:STUDY_SUMMARY                 	mitochondrial sodium-calcium exchanger (NCLX) and caused oxidation of select
ST:STUDY_SUMMARY                 	cysteines within immune- and metabolism-associated proteins linked to
ST:STUDY_SUMMARY                 	neurological disease. CIII-ROS amplified metabolomic and pathology-associated
ST:STUDY_SUMMARY                 	transcriptional changes in astrocytes, with STAT3 activity as a major mediator,
ST:STUDY_SUMMARY                 	and facilitated neuronal toxicity. Therapeutic suppression of CIII-ROS in mice
ST:STUDY_SUMMARY                 	decreased dementia-linked tauopathy and neuroimmune cascades and extended
ST:STUDY_SUMMARY                 	lifespan. Our findings establish CIII-ROS as an important immunometabolic signal
ST:STUDY_SUMMARY                 	transducer and tractable therapeutic target in neurodegenerative disease. For
ST:STUDY_SUMMARY                 	the metabolomics data, we treated astrocytes with interleukin-1alpha (IL-1ɑ) to
ST:STUDY_SUMMARY                 	drive immune signaling and co-treated cells with TPCA-1, an inhibitor of NF-κB,
ST:STUDY_SUMMARY                 	or S3QEL1.2, a suppressor of ROS production specifically from mitochondrial
ST:STUDY_SUMMARY                 	complex III. These inhibitor co-treatments were designed to determine if
ST:STUDY_SUMMARY                 	IL-1ɑ-mediated metabolomic changes were driven by NF-κB activation and/or
ST:STUDY_SUMMARY                 	complex III ROS production.
ST:INSTITUTE                     	Weill Cornell Medicine
ST:DEPARTMENT                    	Appel Alzheimer's Disease Research Institute, Feil Family Brain and Mind
ST:DEPARTMENT                    	Research Institute
ST:LABORATORY                    	Orr Laboratory
ST:LAST_NAME                     	Barnett
ST:FIRST_NAME                    	Daniel
ST:ADDRESS                       	413 East 69th St, New York, NY, 10021, USA
ST:EMAIL                         	dmb4001@med.cornell.edu
ST:PHONE                         	5854659449
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENOTYPE_STRAIN               	Wild-type
SU:AGE_OR_AGE_RANGE              	Postnatal day 2-3
SU:CELL_PRIMARY_IMMORTALIZED     	Primary astrocyte derived from cortex and hippocampus
#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           	-	Veh_S1	Sample source:Cortex/Hippocampus | Treatment:Vehicle	Cell Type=Astrocyte; Batch=1; RAW_FILE_NAME(Raw File)=zl_240507_philic_posNeg_DB1747_C_Veh_S1.raw
SUBJECT_SAMPLE_FACTORS           	-	IL1a_S1	Sample source:Cortex/Hippocampus | Treatment:IL-1a	Cell Type=Astrocyte; Batch=1; RAW_FILE_NAME(Raw File)=zl_240507_philic_posNeg_DB1747_C_IL1a_S1.raw
SUBJECT_SAMPLE_FACTORS           	-	IL1aT_S1	Sample source:Cortex/Hippocampus | Treatment:IL-1a+TPCA-1	Cell Type=Astrocyte; Batch=1; RAW_FILE_NAME(Raw File)=zl_240507_philic_posNeg_DB1747_C_IL1aT_S1.raw
SUBJECT_SAMPLE_FACTORS           	-	IL1aS_S1	Sample source:Cortex/Hippocampus | Treatment:IL-1a+S3QEL1.2	Cell Type=Astrocyte; Batch=1; RAW_FILE_NAME(Raw File)=zl_240507_philic_posNeg_DB1747_C_IL1aS_S1.raw
SUBJECT_SAMPLE_FACTORS           	-	Veh_S2	Sample source:Cortex/Hippocampus | Treatment:Vehicle	Cell Type=Astrocyte; Batch=1; RAW_FILE_NAME(Raw File)=zl_240507_philic_posNeg_DB1747_C_Veh_S2.raw
SUBJECT_SAMPLE_FACTORS           	-	IL1a_S2	Sample source:Cortex/Hippocampus | Treatment:IL-1a	Cell Type=Astrocyte; Batch=1; RAW_FILE_NAME(Raw File)=zl_240507_philic_posNeg_DB1747_C_IL1a_S2.raw
SUBJECT_SAMPLE_FACTORS           	-	IL1aT_S2	Sample source:Cortex/Hippocampus | Treatment:IL-1a+TPCA-1	Cell Type=Astrocyte; Batch=1; RAW_FILE_NAME(Raw File)=zl_240507_philic_posNeg_DB1747_C_IL1aT_S2.raw
SUBJECT_SAMPLE_FACTORS           	-	IL1aS_S2	Sample source:Cortex/Hippocampus | Treatment:IL-1a+S3QEL1.2	Cell Type=Astrocyte; Batch=1; RAW_FILE_NAME(Raw File)=zl_240507_philic_posNeg_DB1747_C_IL1aS_S2.raw
SUBJECT_SAMPLE_FACTORS           	-	Veh_S3	Sample source:Cortex/Hippocampus | Treatment:Vehicle	Cell Type=Astrocyte; Batch=1; RAW_FILE_NAME(Raw File)=zl_240507_philic_posNeg_DB1747_C_Veh_S3.raw
SUBJECT_SAMPLE_FACTORS           	-	IL1a_S3	Sample source:Cortex/Hippocampus | Treatment:IL-1a	Cell Type=Astrocyte; Batch=1; RAW_FILE_NAME(Raw File)=zl_240507_philic_posNeg_DB1747_C_IL1a_S3.raw
SUBJECT_SAMPLE_FACTORS           	-	IL1aT_S3	Sample source:Cortex/Hippocampus | Treatment:IL-1a+TPCA-1	Cell Type=Astrocyte; Batch=1; RAW_FILE_NAME(Raw File)=zl_240507_philic_posNeg_DB1747_C_IL1aT_S3.raw
SUBJECT_SAMPLE_FACTORS           	-	IL1aS_S3	Sample source:Cortex/Hippocampus | Treatment:IL-1a+S3QEL1.2	Cell Type=Astrocyte; Batch=1; RAW_FILE_NAME(Raw File)=zl_240507_philic_posNeg_DB1747_C_IL1aS_S3.raw
SUBJECT_SAMPLE_FACTORS           	-	Veh_S4	Sample source:Cortex/Hippocampus | Treatment:Vehicle	Cell Type=Astrocyte; Batch=1; RAW_FILE_NAME(Raw File)=zl_240507_philic_posNeg_DB1747_C_Veh_S4.raw
SUBJECT_SAMPLE_FACTORS           	-	IL1a_S4	Sample source:Cortex/Hippocampus | Treatment:IL-1a	Cell Type=Astrocyte; Batch=1; RAW_FILE_NAME(Raw File)=zl_240507_philic_posNeg_DB1747_C_IL1a_S4.raw
SUBJECT_SAMPLE_FACTORS           	-	IL1aT_S4	Sample source:Cortex/Hippocampus | Treatment:IL-1a+TPCA-1	Cell Type=Astrocyte; Batch=1; RAW_FILE_NAME(Raw File)=zl_240507_philic_posNeg_DB1747_C_IL1aT_S4.raw
SUBJECT_SAMPLE_FACTORS           	-	IL1aS_S4	Sample source:Cortex/Hippocampus | Treatment:IL-1a+S3QEL1.2	Cell Type=Astrocyte; Batch=1; RAW_FILE_NAME(Raw File)=zl_240507_philic_posNeg_DB1747_C_IL1aS_S4.raw
#COLLECTION
CO:COLLECTION_SUMMARY            	Primary astrocytes were isolated from the cortex and hippocampus of postnatal
CO:COLLECTION_SUMMARY            	wild-type mice. All cultures were maintained at 37°C in a humidified 5%
CO:COLLECTION_SUMMARY            	CO2-containing atmosphere. Astrocytes were grown, maintained, and treated in
CO:COLLECTION_SUMMARY            	high-glucose DMEM without glutamine or pyruvate (Corning) and supplemented with
CO:COLLECTION_SUMMARY            	20% heat-inactivated FBS (VWR), 1X GlutaMAX (ThermoFisher), and 1 mM sodium
CO:COLLECTION_SUMMARY            	pyruvate (ThermoFisher). Cells were cultured in 10cm plates that were pre-coated
CO:COLLECTION_SUMMARY            	with sterile-filtered 100 µg/mL poly-D-lysine.
CO:SAMPLE_TYPE                   	Astrocyte cells
#TREATMENT
TR:TREATMENT_SUMMARY             	Astrocytes were first pre-treated for 1 hour with Vehicle (DMSO) or 1 µM TPCA-1
TR:TREATMENT_SUMMARY             	(Cayman Chemicals), then co-treated for 6 hours with Vehicle, 3 ng/mL IL-1α
TR:TREATMENT_SUMMARY             	(Sigma), IL-1α + 3 µM S3QEL1.2 (WuXi Apptec), or IL-1α + 1 µM TPCA-1 with an
TR:TREATMENT_SUMMARY             	n = 4 replicates per condition.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Following treatment, polar metabolites were extracted on dry ice using
SP:SAMPLEPREP_SUMMARY            	pre-chilled 80% methanol (-80 °C). The extract was dried with a Speedvac, and
SP:SAMPLEPREP_SUMMARY            	redissolved in HPLC grade water before it was applied to the hydrophilic
SP:SAMPLEPREP_SUMMARY            	interaction chromatography LC-MS.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	SeQuant ZIC- pHILIC (150 x 2.1mm,5um)
CH:SOLVENT_A                     	100% acetonitrile
CH:SOLVENT_B                     	100% water; 0.1% ammonium hydroxide; 20 mM ammonium acetate
CH:FLOW_GRADIENT                 	The chromatographic gradient ran from 85% to 30% A in 20 min followed by a wash
CH:FLOW_GRADIENT                 	with 30% A and re-equilibration at 85% A
CH:FLOW_RATE                     	150 μL/min
CH:COLUMN_TEMPERATURE            	NA
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:ANALYSIS_PROTOCOL_FILE        	polar_metabolomics_method.pdf
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	UNSPECIFIED
MS:MS_COMMENTS                   	The Q Exactive was operated in full scan, polarity-switching mode with the
MS:MS_COMMENTS                   	following parameters: the spray voltage 3.0 kV, the heated capillary
MS:MS_COMMENTS                   	temperature 300 °C, the HESI probe temperature 350 °C, the sheath gas flow
MS:MS_COMMENTS                   	40 units, the auxiliary gas flow 15 units. MS data acquisition was performed in
MS:MS_COMMENTS                   	the m/z range of 70–1,000, with 70,000 resolution (at 200 m/z). The AGC target
MS:MS_COMMENTS                   	was 1e6 and the maximum injection time was 250 ms.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Signal intensity (protein normalized)
MS_METABOLITE_DATA_START
Samples	Veh_S1	Veh_S2	Veh_S3	Veh_S4	IL1a_S1	IL1a_S2	IL1a_S3	IL1a_S4	IL1aT_S1	IL1aT_S2	IL1aT_S3	IL1aT_S4	IL1aS_S1	IL1aS_S2	IL1aS_S3	IL1aS_S4
Factors	Sample source:Cortex/Hippocampus | Treatment:Vehicle	Sample source:Cortex/Hippocampus | Treatment:Vehicle	Sample source:Cortex/Hippocampus | Treatment:Vehicle	Sample source:Cortex/Hippocampus | Treatment:Vehicle	Sample source:Cortex/Hippocampus | Treatment:IL-1a	Sample source:Cortex/Hippocampus | Treatment:IL-1a	Sample source:Cortex/Hippocampus | Treatment:IL-1a	Sample source:Cortex/Hippocampus | Treatment:IL-1a	Sample source:Cortex/Hippocampus | Treatment:IL-1a+TPCA-1	Sample source:Cortex/Hippocampus | Treatment:IL-1a+TPCA-1	Sample source:Cortex/Hippocampus | Treatment:IL-1a+TPCA-1	Sample source:Cortex/Hippocampus | Treatment:IL-1a+TPCA-1	Sample source:Cortex/Hippocampus | Treatment:IL-1a+S3QEL1.2	Sample source:Cortex/Hippocampus | Treatment:IL-1a+S3QEL1.2	Sample source:Cortex/Hippocampus | Treatment:IL-1a+S3QEL1.2	Sample source:Cortex/Hippocampus | Treatment:IL-1a+S3QEL1.2
1-Methyladenosine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
5-Thymidylic acid	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Acetyl-CoA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Adenine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Adenosine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
AICAR	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Cyclic AMP	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
D-Erythrose 4-phosphate	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
D-Ribose	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
D-Ribulose	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
dCDP	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
dCMP	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
dCTP	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Deoxyadenosine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Deoxyadenosine monophosphate	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Deoxyadenosine triphosphate	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Deoxyinosine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Flavin Mononucleotide	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
GDP-glucose	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Glucosamine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Glucosamine 6-phosphate	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Guanine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Guanosine monophosphate	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
IDP	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
L-Cysteine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
N-Acetyl-D-glucosamine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
N-Acetylputrescine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
N-Formyl-L-methionine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
NADPH	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Nicotinamide riboside	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Nicotinic acid	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Nicotinic acid adenine dinucleotide	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Nicotinic acid mononucleotide	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Oxalacetic acid	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Purine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Riboflavin	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
S-Adenosylhomocysteine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Succinyl-CoA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Thiamine monophosphate	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Thymine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Guanosine	0	0	0	0	0	0	0	6607.088945	0	6804.976309	5409.078516	0	38822.71922	30689.92188	27290.46543	34515.18031
6-Phosphonoglucono-D-lactone	0	108727.6542	109429.3153	106460.8875	94011.61547	134447.0469	93819.95406	114322.5606	97675.6275	115459.9784	120951.3875	82783.62477	108142.3763	92856.86875	103396.6525	101525.6806
L-Cystine	0	0	0	8288.710156	0	12738.81641	0	0	0	37110.48922	0	30760.3843	16220.42426	63832.45625	82836.30516	82944.80875
Glycerol 3-phosphate	1389290.235	10732667.96	11294624.44	6953835.2	9043399.44	16099579	7545731.02	23590252.56	15795320.16	12668630	14917539.2	18989686.62	21371708.76	12371756.8	15946174.02	16819505.28
NADH	18750.97211	139224.8331	78081.64922	21416.45781	91074.90328	57845.27344	46932.87617	65859.44469	56878.08531	42444.11016	79820.98125	43085.88715	20664.87973	20864.74375	27673.1223	32232.67172
Nicotinamide ribotide	21275.56109	254348.5569	181981.7828	148436.9625	124222.5558	191806.2031	55898.24688	210574.8388	128673.0469	455401.6963	115287.15	515112.1431	396532.0631	840818.4	687802.9431	583459.03
Inosine	95960.71813	151397.1834	148822.2325	83882.48125	127256.8031	174001.5313	380799.1594	181908.9569	102728.63	231922.2681	445575.35	287859.2372	353207.1994	441786	324361.6528	369418.5438
Glucose 6-phosphate	1223803.565	2133256.895	1285729.095	411109.425	1784641.984	2034146.375	1418215.113	1262755.295	1272508.47	1955218.73	1360958.6	1205913.769	1018873.009	1113872.7	852285.6763	943378.785
NADP	70933.03125	261879.3975	208763.435	195159.5875	219001.4161	270841	215027.3444	231911.3638	227278.7125	216263.8394	237888.2	226220.055	219416.9634	189521.2375	164444.3055	183426.3563
L-Palmitoylcarnitine	744547.98	1309302.295	1389287.1	909869.5	797502.2475	2601004.75	1932677.475	1600231.68	940388.09	1490447.955	1126860.3	1741126.03	1716812.899	2137087.8	2081728.59	1964309.11
Cytidine triphosphate	355111.555	621238.2313	482982.645	509902.5	683939.4619	767266.3125	665913.6975	819955.07	739376.8775	819260.805	1009726.6	961377.1688	1184344.77	1082541.9	1086468.034	1315899.625
3-Phosphoglyceric acid	5187678.86	13726435.66	12036296.1	19828710.4	13790380.44	19165036	13692058.24	18571761.28	12326726.52	18988908.56	16672622.4	19670849.9	23780477.58	22431894.4	19782816.04	21399873.28
Coenzyme A	68393.52875	92275.47547	90625.34297	139586.375	166928.7216	131491.875	88240.52672	171304.285	144072.1906	142507.6694	152918.0875	118577.1978	173134.1911	114966.1875	101201.7592	146490.6888
Uridine diphosphate glucuronic acid	875268.46	1344445.953	958979.2275	960691.8	1481791.395	1666935.375	1407306.96	1540899.43	1245113.13	1438064.765	1626716.5	1516800.395	1533790.759	1571997.8	1521536.81	1690885.24
Guanosine triphosphate	226616.7788	354940.3813	296251.2994	348031.85	373362.7566	469136.4375	409742.52	498522.57	479059.635	534582.1	731484.6	684610.2475	877390.6556	844177.2	805223.3063	996070.44
Deoxyribose 5-phosphate	28281.29031	49368.22352	38162.82617	33196.6125	51263.2207	54296.28516	34529.66828	58666.28219	45063.97438	59078.46484	50429.65313	61834.5282	69348.25453	56055.725	59186.24992	65000.73969
Palmitic acid	5337624.98	14000356.44	18529369.12	16721529.6	9236843.07	23942140	15880557.88	19494186.96	10761584.04	21204500.4	13919737.6	19128586	24095898.24	20558147.2	15831587.38	18375207.04
Uridine triphosphate	982679.475	1399881.858	1159646.97	1224336.8	1448318.906	1683261.75	1502207.2	1805837.71	1711424.81	1975532.79	2426777.8	2376385.175	2938385.453	2757011.6	2648499.495	3291135.54
L-Aspartic acid	11299842.2	14814138.64	6528471.66	7280492.8	17867196.96	19415526	8795337.22	8575758.68	8862801.56	21506367.12	7321992	12966601.8	27331502.16	11308348	13490416.06	12813188.08
D-Glyceraldehyde 3-phosphate	3004044.16	6812817.9	5642435.25	1780861.8	7385503.95	3779065	5819286.21	2360280.89	4427551	2530094.3	2806076	1744517.303	1526948.749	854112	931061.345	1306320.585
Phosphoenolpyruvic acid	2746127.64	5695440.03	4949332.75	10130551.2	5421544.2	8231416	5223108.49	9031973.76	5289747.82	7500685.94	6599923.2	8209188.62	11887822.65	9267753.6	8459803.56	9130332.2
O-Phosphoethanolamine	3893545.02	6104859.53	5551674.25	5700534	6757318.275	6932421.5	6320882.26	7639123.28	6480460.72	6058231.74	7903456.8	6029475.92	6557461.155	6451801.6	5364917.46	6575011.56
Pyroglutamic acid	2585349.63	8904579.88	6337372.58	6203722	7165044.645	8012885	3682448.21	6601090.96	7665295.4	8849091.76	4687788.8	9720859.94	10160994.93	9031926.4	6504221.89	9607576.48
Sedoheptulose 1,7-bisphosphate	42549.77281	52079.49688	48798.02234	31514.7	55732.89328	55392.01172	53592.20508	56169.83063	53212.4925	50729.78469	56608.39375	45464.64813	54942.10043	54172.6125	47644.91855	55374.38969
Argininosuccinic acid	2706805.28	3837941.66	2913170.025	2984696.8	4214262.165	4457582.5	3718686.06	3752700.26	3408720.08	3653705.02	3467134.8	3334021.2	4554986.55	3572158	3237580.295	3665375.88
Pyruvic acid	4068264.9	13922670.86	9140974.32	4456523.2	8504934.69	10856278	5725710.27	7724256.96	8720458.88	11661201.48	7095132.8	12136443.73	7118434.83	12713148.8	11560344.24	9274490.52
L-Cystathionine	722247.465	1295478.783	1138000.028	1154329.8	1363083.81	1396191.625	1235632.375	1360417.1	1297326.175	1308245.865	1394995.6	1128280.864	1456395.229	1392312	1128822.816	1290668.48
Uridine diphosphate glucose	11680211.76	16735140.52	12710398.36	13035896.8	17190952.92	18603824	16243875.28	16972776	14816070.8	15543637.36	18029617.6	15329322.74	15681725.1	14570140.8	14122861.78	15243069.2
Adenosine triphosphate	6834146.2	10117218.16	7785273.6	8624623.2	9677419.77	11677857	9594144.32	11392472.96	11128976.4	12654920.16	13688560	13990893.68	17592577.5	15815668.8	15444471.3	18279532.16
N-Acetyl-glucosamine 1-phosphate	190244.28	306409.25	245692.1175	253788.55	276643.3884	351341.25	279894.5975	340479.24	250259.6638	403661.4713	469004.8	546791.4394	354057.8006	634106.35	541722.3694	538934.3825
Acetylcysteine	58280.08	239878.3363	205267.4438	104926.1625	158321.0231	145466.2813	53029.56977	145378.6544	179973.2369	166743.6319	74749.08125	162971.1367	145697.6363	159302.2625	145163.2147	177820.2044
Citicoline	178548.365	295394.3563	258330.7163	245926.975	301333.7981	296606.8438	264838.0906	298021.9588	201445.8613	270248.3613	291663.05	236817.1891	208003.5239	129279.425	134493.3294	166785.6813
ADP	2095674.83	2224905.27	1540590.09	689794.25	1433944.005	1561710.25	2086593.525	1507951.815	2162846	2200296.84	2977245.6	2477533.813	2555612.333	3185186.8	2385991.13	2078668.59
Phosphoserine	1122827.135	1494616.253	841777.75	836981.25	1588705.913	1575139.25	1032052.205	966768.355	958616.12	1555674.115	902275.7	1138521.239	1989279.765	1328786.9	1399927.844	1462439.12
1-Methylnicotinamide	10868157.12	16564373.56	11032925.66	9268529.6	16640524.8	13779874	12246071.06	12567858.56	9094882	11953620.72	14950404.8	10310902.25	10744324.41	16001752	13670914.4	17923259.36
Hexanoylcarnitine	205386.2863	197622.5125	266160.6563	289286.85	260919.8241	331972.6875	277837.8325	229658.0588	169145.885	291827.9388	282720.625	287784.5328	271610.7722	317705.7	249543.1772	267083.7363
Guanidoacetic acid	221358.1263	452792.3706	318341.8719	354080.25	393672.3356	295351.875	330979.1369	457931.255	393601.5775	344500.4113	409411.925	376065.1566	373291.77	413095.225	336627.9797	405829.4075
S-Adenosylmethionine	8986805.88	22234420.32	17560145.24	18202481.6	19960624.02	19703944	11259035.42	18148812.16	18000920.72	20530317.04	17669644.8	20593685.24	17940077.58	18507145.6	14965724.16	18457680.72
CDP-Ethanolamine	175625.5231	382942.6869	239875.1856	278970.875	291220.4016	393991.0625	260995.0838	263300.86	267329.6438	262157.2775	335712.55	204737.8072	303787.3481	238944.9	196641.1038	248066.47
Niacinamide	7237076.8	11948843.06	13954754.24	12191864.8	11290099.62	16813372	10268035.08	12276920.68	8528452.48	19837976.56	13179668.8	20191324.02	15587237.1	24679681.6	21450788.66	19495068.56
Uridine 5'-diphosphate	2175633.99	1752670.833	1199743.13	492013.8	1087194.521	1194001.5	1679363.178	1033037.41	1419805.305	1495414.23	2262084.4	1703806.43	1601355.259	2033024.6	1611328.27	1480777.635
D-Sedoheptulose 7-phosphate	269996.1888	482507.6244	338994.0694	355702.3	435234.465	417548.625	354156.1294	408580.845	352048.6725	360455.08	350294.65	344156.39	407178.4997	342743.85	299269.9788	324993.29
D-Ribulose 5-phosphate	26340.50391	45537.11641	34739.43008	56038.00625	44804.06883	50710.01953	35027.70938	47023.2425	41564.13281	49500.21906	43579.34063	40592.37867	41150.67633	61794.81875	47885.86133	69952.34156
L-Glutamic acid	152812864	216894666.2	131826619.2	145443008	214358478.7	233585152	142159778.9	159058807	142502967	232531339.5	147865740.8	174173196	305080027.2	156536844.8	167266138.1	171494352.6
L-Asparagine	2758722.43	4678249.03	3685463.07	3696886	4488895.935	4156870	3562085.33	4312803.54	4424002.56	5326175.32	4698710	5014412.03	4626617.01	4979511.6	4462545.115	4467443.02
Fumaric acid	43026120.4	62227922.62	45887666.23	45220361.11	57581310.81	65619700.39	50541430.9	52014110.3	48213757.86	55617088.58	51174970.52	51061755.97	67555787.16	57859622.76	50169693.97	54040773.43
Malic acid	80414787.2	115758148.8	87990558.4	93073881.6	115697158.8	124705312	94809718.56	96988008	90578289.6	103123550.7	93424492.8	92404878	125680482.7	93671763.2	85638624.32	93430192.64
Butyrylcarnitine	2367282.13	2302030.535	2993842.79	2945265.4	3044183.505	3378465.5	2724585.71	2793093.29	1846980.31	3254960.46	2941201.6	3182118.42	3265431.113	3775825.2	3150481.075	3281053
Fructose 6-phosphate	889736.14	1433066.985	991436.9225	780032.6	1169598.638	1276703.5	1051635.548	1023778.52	1017790.385	1118136.145	1007199.6	875901.5388	901946.55	935015.5	719220.0444	778745.5425
Gluconic acid	8392066.32	15943824.82	12639046.08	11445511.2	12833102.04	12043133	12161641.4	14278440.72	12851241.28	12576655.76	15378009.6	12522899.88	11350329.15	16139516.8	12852215.02	14782823.84
Fructose 1,6-bisphosphate	1351456.395	789622.995	637943.1313	179683.725	620002.5094	518103.4688	583935.6325	430430.4175	675106.5275	418108.8638	439246.65	318865.9966	282845.3756	272157.025	208186.9663	236007.0513
CDP	459254.915	291662.21	204068.9444	95369.525	207086.3447	216212.8906	265200.3769	183709.8719	231733.88	215216.8938	312686.2	233608.1103	236416.8403	247830.675	218183.1528	180103.0663
Uridine diphosphate-N-acetylglucosamine	14299919.92	17653335.84	14905383.4	16256078.4	16062608.16	20488096	15761003.52	17135186.48	16529823.68	17144706	21324620.8	19166324.3	17701729.74	15945923.2	14645591.42	17515575.6
Glutathione	62430587.84	95749802.4	76926877.6	88879123.2	92083034.16	86209592	80897434.56	84910696	79004559.68	73929786.88	82648921.6	69952736.72	85437426	66255545.6	56902956.88	68921955.84
D-Ribose 5-phosphate	380950.195	1002117.988	886716.3775	1881378	861885.9994	1020977.688	543057.8125	919113.315	805884.81	975115.935	585419.35	933213.7675	630010.4813	997597.2	928008.7588	886327.865
N-Acetylglutamine	328952.3375	467818.4044	415642.3675	404447.95	439748.9766	410269.75	430273.3725	448958.885	472872.9025	376542.9763	394070.75	461132.4306	316379.9841	344637.575	304355.2956	589602.965
Caprylic acid	454506.2625	639017.82	640693.1563	850099.7	556603.5975	883139.8125	582212.7613	711454.5725	503197.3775	823681.5775	727072.9	811943.6325	634456.2881	799071.15	746086.1431	621476.8425
L-Alanine	21280693.84	53995338.32	38459984.48	35348732.8	39027465.72	38633980	34684087.76	30915808.96	35471212.48	49071997.76	33544579.2	50900237.2	48917389.92	55031142.4	52002805.6	46166440.16
N-Acetylaspartylglutamic acid	100126.9613	151196.7888	135532.5147	131071.8375	125785.0894	153983.8906	121182.4316	151421.2481	125012.2338	121631.7338	142929.2	122594.3355	137322.623	138807.75	111864.7438	149203.6988
N-Acetyl-L-alanine	357322.2775	535751.8513	453823.3613	467720.65	475720.2413	554597	454023.2375	443639.645	444145.7575	438885.2525	508630.75	395185.1809	462872.625	448989.25	355554.0509	454488.645
L-Serine	57800511.36	92454744.48	63997532.48	64302790.4	79833538.56	67581000	70296172.8	71026189.12	64931645.76	83484318.08	72020672	73220062.96	66622439.76	84083910.4	71421296.16	83408340.16
Orotic acid	90296.33938	149603.7681	102887.8194	90888.31875	168931.9238	124807.5391	80867.16359	74203.98344	108246.8831	122598.625	65582.73125	95398.83852	129114.6609	138011.5	73596.45563	179873.4394
Phosphocreatine	15403036.32	39641380.24	34446301.44	38781529.6	30925820.4	34084064	16393403.92	37379359.68	31640614.88	32520590.56	23066308.8	32809170.84	31334623.92	33977536	28404822.68	32732625.44
Oxidized glutathione	3644692.22	7933073.05	5842703.3	4074848.8	5168299.38	6555361	4194987.98	5428220.96	5721836.7	7096171.6	5944367.6	7124655.29	6034500.765	8981917.6	7687013.88	7336182.72
Phosphorylcholine	224710885.1	330587617.9	282205523.8	281915878.4	301504109.8	275321344	286538333.4	305407714.6	267232026.9	274974693.1	321649817.6	261386933.4	302755860.5	302004403.2	254762898.6	289879978.2
Citric acid	40156733.6	58214696.96	44930822.72	41691651.2	49520859.36	53108700	44450432.08	46648830.4	41739516.16	51397713.6	46204147.2	45527172.28	45231215.88	47366566.4	42917742.44	43558512.32
Isovalerylcarnitine	1269851.465	1506215.9	1947236	1828671.4	1557818.411	1902685	1568559.858	1722968.64	1148314.4	1748823.745	1865560	1862109	1224524.258	1768955.8	1578886.705	1572199.935
D-2-Hydroxyglutaric acid	2149160.91	3233638.87	2835684.255	2569341.2	2620843.68	3018203.5	2747666.455	2848480.95	2687653.55	2403727.24	3019846	2525452.448	2259393.383	2611720	2163665.615	2145803
ADP-glucose	89062.13938	107251.8431	97879.73063	110109.4375	109557.6659	113857.8281	92907.21719	107453.2888	112931.6538	95701.84281	117633.4375	101170.4736	112385.7047	95876.7125	84219.09055	98039.13906
Thymidine 5'-triphosphate	34782.86328	62893.85047	42917.00242	49519.0875	45423.00246	52052.72656	39896.50102	56978.76156	54336.14656	50682.49813	54917.01875	47326.86328	59052.47156	45899.97188	48272.04273	56419.00375
Glycine	14828372.4	25550073.92	20249502.08	20624593.6	21593607.06	20992796	18407491.2	20945332.48	20426415.12	21542120.16	21739332.8	21719676.98	15194334.42	24248606.4	19952294.3	22165789.12
Cytidine monophosphate	390177.8375	571972.5288	447707.1225	481653.2	496104.3956	526394.4375	471649.8038	454825.6575	464483.88	437168.475	552415.55	429969.1525	499402.9669	383623.375	359067.7463	416825.7525
L-Lactic acid	52648624.64	122596831.8	85525440.8	73936627.2	71719500.96	101107576	69357869.76	87840210.24	82238949.44	118593240.3	96979961.6	126215481.3	117697578.5	170743513.6	151751010.1	123419403.5
NAD	3275525.66	4500036.52	3392949.58	3455706	4226101.56	3529838.25	2846073.835	4327164.88	4426425.82	3808071.82	4952651.2	3834840.12	4771896.96	4289846.8	3490241.69	4453049
L-Arginine	65424453.76	112382989.6	81152147.36	72158931.2	86580576.48	97308272	72415853.12	76646717.44	78207368.32	96329615.68	80411392	88422247.84	91491621.84	100262227.2	87329041.52	87918909.76
Acetylcholine	1335712.78	1878575.843	1518366.503	1035888.7	1554336.563	1644806	1103051.598	1416872.845	1271363.91	1381078.585	1172386.8	1279011.975	1587851.775	984306.5	848514.405	824874.835
L-Lysine	49360019.52	97382074.72	66897012.32	58876902.4	69150850.32	80545296	53943880.4	64566730.24	67732519.36	83255591.36	65205388.8	78982164.96	74111082.48	93113644.8	81182324.72	78013568.32
4-Pyridoxic acid	124313.2756	196861.4353	184708.7291	151809.2125	140508.7791	240285.0625	140120.0881	154004.9275	132992.5663	262536.0588	176061.0125	255236.1378	176740.1208	357938.675	284706.6384	259520.2638
Asymmetric dimethylarginine	928876.26	1948650.988	1315472.84	906989.1	1176758.52	1379259.375	1048290.87	1126852.38	1450429.695	1388430.88	1177641	1226978.724	1530031.234	1247450	1251022.353	1137929.665
6-Phosphogluconic acid	33593.25109	50450.11672	39569.11523	133552.925	57892.60711	46289.85156	40709.49258	38623.18813	51750.38313	47274.16766	55063.8875	41090.63105	32722.83832	67900.80625	56379.9018	53794.44469
Carnosine	4045993.88	10035652.76	6877573.32	5776341.2	6230468.46	5855833.5	4136324.77	7099753.56	7318879.04	9712852.16	6600203.2	10616626.72	5759035.695	12605995.2	11353720.66	9894734.12
Glycerophosphocholine	213447082.2	354274139.5	244690507.5	266470860.8	318262731.8	234889648	234231727.4	223585020.2	307325930.2	244265799.7	267569945.6	322573735.4	252331528.3	301778508.8	264482761	330490754.6
Aminoadipic acid	17515338	27622836.64	24952687.52	26848956.8	22657100.28	22260172	22496934.52	25430662.48	22781677.92	18192446.16	23629966.4	19724129.08	19536318.42	22487315.2	18047366.6	20906757.92
Guanosine diphosphate	172955.7794	189517.6522	138661.755	81496.26875	125488.0795	142124.6406	155560.7778	108819.745	156344.1838	154828.985	194136.475	169797.3539	174124.2923	173495.925	143456.9652	139696.7281
N6,N6,N6-Trimethyl-L-lysine	2198634.99	4327744.68	2771650.945	1919951.4	2680031.303	3211537.5	1999884.675	2397514.43	2406688.77	3088566.96	2489120	2843344.695	2334847.305	3528262	3005629.183	2774418.76
2-Hydroxycaproic acid	63545.13938	113926.5619	81901.30375	88329.7875	80721.37313	103150.3594	70993.69734	77285.3025	73376.61656	111351.4525	92303.6	96212.6743	83601.06398	109854.025	99546.01656	89346.43719
D-Glucuronic acid	111208.4644	183024.7234	135119.4791	123008.45	144583.0298	155753.3594	104220.6419	122361.4606	140131.3175	170170.1144	116365.425	150452.0067	120286.2654	153421.3625	136382.2386	137631.2738
Hypoxanthine	2128733.03	4209138.22	2851025.565	2364673.4	2617887.42	3280291.75	2290471.355	2604075.97	2762290.87	3767131.59	2959694	3791824.62	3204068.085	4474811.2	3824063.755	3463240.58
L-Acetylcarnitine	49157912.64	65377712.96	52349902.88	56667392	54903013.44	55651696	51203824.16	54502147.52	50124012.48	42397246.88	45435756.8	36748183.52	48725865.72	42693596.8	39613216.4	51273278.4
2-Hydroxyvaleric acid	181095.9638	307055.07	273289.1919	207461.7375	223882.5103	293254.7188	182823.9072	214323.325	234351.5813	313043.34	240937.525	312165.0931	263515.5872	403800.825	347701.8288	339446.115
Creatinine	19035849.28	32794504.4	27851489.52	22672336	25747806.6	29835866	18496605.52	21789391.52	25978353.44	32209420.8	23470288	30817492.36	25893921.18	38857708.8	31093284.2	32145297.44
Ureidosuccinic acid	1433840.52	1887024.055	1342874.763	1315406.7	1566074.82	1632166	1329185.355	1191053.38	1189864.17	1251900.695	1029241.1	1069904.703	1579370.291	1197696.2	1069655.951	1135063.99
cis-Aconitic acid	3806333.32	5963353.9	4205008.19	3526334	4031243.745	4773186	3687172.23	3920642.4	3698463.62	4228082.64	3713239.2	3885571.55	3598967.708	3593430.4	2897422.195	3061050.48
Inosinic acid	134374.5663	134330.9428	113558.9894	131452.95	115908.0609	123689.6016	133325.0556	115464.3894	82319.17438	103091.5559	130870.7625	112208.3042	117062.5294	113250.7125	137238.6084	115615.3563
Citrulline	9787499.08	18787101.76	11917307.06	10211665.6	12400774.68	10389509	9748487.18	12031220.28	12531559.44	17787482.4	13683640	17546069.06	12532472.61	22225588.8	19977042.76	18797990.48
L-Glutamine	622887659.5	1414666785	1058375516	958723276.8	1031733473	823437376	665375342.1	892598865.9	999718348.8	1117919703	943325798.4	813312963.2	1020690148	1222542541	1055528328	1057506657
Myoinositol	17455510.24	26490773.96	22732789.64	21360550.4	21878255.4	21717322	17413213.32	20471018	20740029.12	20184752.16	22414768	19565775.16	19900193.94	20370904	16931450.64	18803807.52
3-Indolepropionic acid	13444.48852	19524.4577	16366.29383	12347.0875	13426.85104	20361.51953	10188.6073	13935.97898	11945.02168	19449.39117	13712.02188	18286.66695	13884.524	24057.88125	21155.23033	20311.13656
Creatine	219794060.8	243708391.4	201885024	154637222.4	219498285.6	151585328	228262652.2	158021473.9	194682208	172118693.1	287872076.8	171004221.6	167568263	170156787.2	183470748.2	218812998.4
Uracil	577072.0125	1159101.86	826114.6325	723329.85	757967.2181	901249.3125	612748.7925	665927.5325	738637.635	951474.9825	756708.5	904460.1375	752055.5438	1196844.8	971705.19	917772.2
N-Acetyl-L-methionine	377482.4075	283024.0919	383270.6513	423115.6	359677.2759	342146.9688	325924.99	312958.6663	244911.33	320116.7888	324499.7	316412.6269	352363.8638	378297.625	290666.1759	346202.04
N-Acetyl-L-aspartic acid	20623851.92	28718606	22357941.16	22864659.2	22955315.4	22506924	20198131.76	21728897.04	20936306.72	19165000.24	24442617.6	16360378.6	19541245.56	18368628.8	15388737.26	17987248.32
Ornithine	1336701.075	2843811.04	1974625.065	1649821.2	1793505.761	2211959.75	1351441.18	1552897.36	1904870.84	2309313.62	1549501.9	2109379.198	2062671.18	2648485.2	2292121.343	2104468.5
Succinic acid	5648306.1	12018513.22	8651144.64	6420204.8	7438916.73	8353973	5621697.37	6932620.44	7141693.4	10147394.84	7719270.4	9853973.36	8498816.16	13206577.6	11083912.66	10444412.48
Kynurenic acid	50345.80813	55065.79805	62557.44938	47943.8125	48832.8723	64386.64453	37310.83922	48057.97953	59804.14469	79964.68938	48713.24375	82623.9275	72649.10789	109355.25	89600.97563	90798.00156
Uric acid	8359542.6	25538219.84	14741434.92	8772540	14827561.38	6654260.5	8296787.88	9842682.48	11791338.44	11715224.8	11790484.8	19616196.12	14040542.94	31050457.6	20849751.92	24908092.56
Oxoglutaric acid	8554419.72	13453687.94	12203612.32	10821736	9881035.44	10853164	9937681.68	10092037.72	11079403.12	7161825.56	8985759.2	6692974.01	5833367.805	5597330	4751101.705	4950989.98
FAD	25741.0175	42162.4175	25378.81453	29617.20625	33488.98816	29824.98828	20287.55754	26531.91766	29502.52313	20422.89492	29162.5875	26173.61035	26537.78613	24166.125	25351.85918	33763.54328
Betaine	57093131.84	102929697.9	72766141.76	61649408	71062866.72	75253544	52191405.92	61760530.56	68556298.56	84962309.12	59452972.8	72315430.8	71648308.56	75685318.4	67991779.52	79519602.56
Deoxyuridine	126255.0688	184014.5541	157831.0966	119141.575	140885.4075	182662.0781	102451.415	111650.8875	104198.0781	181593.3231	129852.775	172412.3403	134791.0903	230734.325	184196.5428	184073.9831
Hippuric acid	1254947.395	1661326.013	1796327.8	1355674.6	1406524.324	1639770.5	1077182.853	1304921.615	1134176.405	2250232.83	1417506	2282326.788	1617728.258	3051199	2539918.565	2491746.64
4-Trimethylammoniobutanoic acid	3085856.32	4671633.05	3807625.97	3704488.4	4247175.135	3391701	3014506.345	2855999.63	3468731.96	2816375.3	2607709.2	2682471.07	2635355.415	2911120.4	2401735.588	3811575.94
Propionylcarnitine	5901479.28	9393694.94	8629732	8360598.4	7420588.44	7673507.5	6458851.77	6987319.16	6968610.24	6775903.04	7786798.4	6987797.27	5181123.93	6195608.8	5070537.295	6065551.26
4-Acetamidobutanoic acid	333086.4825	746306.1375	468268.855	374843.05	425343.8428	498015.5	321500.3981	381720.7825	461418.1825	622081.345	405870.4	576834.0531	454043.6409	733649.45	654131.1456	625741.535
Cytosine	132550.6469	227692.6641	144019.0891	131829.025	158163.2405	166795.0625	105948.3242	129432.9994	170337.4938	153923.9925	154795.075	154722.3888	202332.9942	246735.1	210239.7263	253981.7875
Taurine	116358977.9	222031920.3	195213373.4	198802739.2	179970719.5	118499936	133339439	171394713.6	177612960.6	151381348.5	171625945.6	133038780.8	186517913.3	153964032	146296426.7	159956482.6
L-Methionine	16461914.64	33233920.72	23147466.4	19146174.4	19970876.1	23404248	16815471.04	18549864.16	21425049.04	27681624.24	22754320	27122665.52	24338499.9	33126905.6	27977004.72	28617246.72
3-Hydroxymethylglutaric acid	2086607.88	4344418.4	3127514.91	2415478.2	2764002.398	2817322.75	1989760.135	2406360.64	2550310.15	3103993.29	2600855.2	2772253.978	2210398.425	3417845.2	2932087.158	2810178.85
Galactonic acid	1771381.13	4164722.17	2867737.91	2067147.2	2472958.688	2444647.25	1657390.97	2156252.81	2398123	2870293.05	2721806.6	2908066.828	1964336.933	3420154	2624701.13	2387153.92
L-Tryptophan	6792792	12308428.58	8781070.14	7140600	7466242.56	9614738	6226282.96	7125158.84	8170594.32	10778713.56	8972188	10857548.28	9559685.76	13719822.4	12056524.51	12285498.04
L-Carnitine	23483239.68	37696044.96	30901402.48	27828796.8	35318948.04	24802062	21514540.08	20147530.08	28478017.76	24266900.72	21594032	21037224.42	16202530.68	19117004.8	16767280.94	27054644.16
L-Kynurenine	150287.8094	311786.4488	205913.0013	155467.0125	153969.1744	217285.7656	140607.7319	181847.6344	206263.8813	307063.8288	210329.925	266417.3041	258408.87	326307.325	294108.2172	273079.0675
L-Pipecolic acid	270270.7175	487862.5894	350291.95	322231.175	303463.4766	364486.0313	287896.5675	282580.065	329831.2838	396121.3525	340515.8	348953.5169	351178.3753	398679.975	392135.7425	396659.5325
L-Leucine	89952494.4	176029622.7	120933996.8	101293401.6	110747652.2	122232504	81109709.6	98215736.32	113519424.6	138101406.1	108668480	127277582.6	119173957.2	156387302.4	142191490.7	148184350.1
L-Proline	22000490.16	38777949.28	27676159.84	25325019.2	26347111.32	27603222	20871640.4	22830108.16	27150981.76	28584972.24	26995753.6	27217370.72	25167585.6	28965324.8	24054799.4	34704950.08
4-Guanidinobutanoic acid	482095.775	686349.9825	522225.1225	586659.85	650904.1481	431812.8438	493021.5663	374365.1463	616276.2575	518638.4425	766996.05	576737.6731	653426.7769	623149.35	394613.2713	565445.5575
Deoxycytidine	63238.19906	101120.7258	77309.44766	68729.23125	70384.57008	80135.46875	54869.97969	62794.40031	91994.22375	72421.71719	66593.70625	75658.12102	113171.1405	123016.3375	123994.9598	139372.0538
N-Acetylasparagine	51280.51063	41819.45961	35062.71758	42877.26563	43890.48387	28708.33789	36562.83266	39912.55484	42308.11047	27288.91063	39582.29375	28922.38141	27557.24959	39596.18125	32777.82695	46265.21375
L-Valine	40576900.16	80157759.36	54313519.52	46966153.6	48493476.36	56762600	37779568.08	42898257.76	52199536	65480264	51075308.8	60418877.68	53533050.6	65580633.6	66111533.12	69218167.36
L-Isoleucine	76381641.92	156002185.9	106752660.5	88283001.6	92025579.36	102315248	72986133.6	80665068.48	96163748.48	126837353	93013216	118701860.8	103287503.8	139313779.2	121969895	128019093.8
Allantoin	2335936.51	6161335.95	4486707.69	4075964	4376238.765	2732671.75	2654069.81	2239986.38	3842786.1	2741424.28	2571188.4	2518585.965	2160611.34	4120561.6	2899079.478	4367786.88
L-Tyrosine	19651053.44	36610879.2	25030775.28	21262848	22744373.46	26374764	19522109	16835986.64	24471723.36	29748100.64	20357568	25469397.76	27113260.92	29352678.4	28992285.8	38184901.92
N6-Acetyl-L-lysine	538747.1275	884117.6575	671252.8438	638937.75	756948.9375	458140.4063	561500.1763	438620.4625	902863.47	549933.335	850892.9	958702.13	899813.595	976456.8	594637.2406	914525.67
Uridine	251324.8125	396688.32	333273.0831	201581.5125	252922.0772	308236.0313	185274.08	221047.6625	252883.9675	399314.155	244620.95	354079.7528	264494.1797	460651	407015.6975	385059.9138
Cytidine	136535.0113	366826.4338	207081.0681	149220.025	176131.8127	207001.1406	124065.7309	145530.8325	203489.5013	277084.1338	176551.075	265631.6244	254336.5453	451040.45	339135.0963	344416.8238
Pantothenic acid	6750365.44	13725262.6	9525197.12	6739362.4	7460339.61	9211959	5302937.54	7353298.68	8453635.04	12069086.24	8324115.2	12059979.63	9177677.1	15795086.4	14232284.4	15264937.44
L-Homoserine	63681477.76	123209590.6	84574244.8	76293798.4	86225484.24	64827632	66910202.56	56806880.96	81910003.2	91172463.68	71962425.6	86415856.4	93678096.48	114537894.4	92475267.04	106532823.7
Choline	19345099.68	31121475.84	23125198.32	24221203.2	22360077.06	24828570	16300876.76	17881688.88	23604189.44	20671170.88	15998460.8	18603789	18486625.56	11124232.8	10270480.96	11291232.6
L-Phenylalanine	68557545.6	138251971.2	92626084.16	76735097.6	79830079.44	93155008	61616105.44	67793185.6	82623254.08	101623317.8	81501011.2	99826017.92	90594335.52	124369446.4	110798944.5	111893596.2
D-Glucose	30113092.8	70727376.16	45657680.32	35411846.4	41744294.76	42741936	28709187.28	27045934.56	41494841.76	53457932.16	38277699.2	43559639.36	41859393	63553644.8	48839619.24	50117889.92
N-Acetylglutamic acid	134319.6988	167622.4616	131853.5353	78425.4625	101768.3452	107669.0703	97714.70422	92432.22125	98490.36531	88227.56156	123844.975	89349.7468	116289.9028	103617.1438	78312.08453	84281.54188
Thymidine	103043.2688	125420.9742	117355.7559	96135.95625	98178.61641	111930.3203	71084.39703	82212.32313	83809.11875	141483.2063	98725.25625	132263.2072	108717.5667	172090.0875	135404.6888	132017.9375
Pyridoxine	3622230.12	2889277.16	2744252.63	946900.5	3244258.275	2177810.25	2096050.995	702443.11	2324836.96	2826789.01	2092805.4	1697643.838	1188247.631	2426142	1734190.373	1564197.705
L-Histidine	176189370.9	383293554.6	263386838.4	212915750.4	250616153.3	150022208	170185214.1	142938088.3	299194173.4	261034293.8	285387878.4	302983808.3	364094881	445748070.4	313586251.8	410512650.2
L-Threonine	83226277.12	145936190.4	105535011.2	96505446.4	110341696.3	81800928	79096760.48	47556686.88	86033684.16	98142420.48	82668691.2	73890962.56	96249732.48	104546822.4	83378112.16	87908835.2
L-Dihydroorotic acid	179777.3588	178101.9691	120728.7222	85198.125	144185.4263	84473.28125	108321.0647	79072.50781	72344.13281	71080.74531	87008.9125	41439.37285	43710.28336	57907.69375	45132.47527	72580.16031
Indoxyl sulfate	30567.62563	46831.07625	47485.53695	30814.42813	32153.57215	34072.32813	20433.80262	26613.62656	24530.68031	35705.83609	17352.83438	29177.52055	20896.10643	30465.94063	33584.71078	30113.40875
Thiamine	2318816.32	6100737.65	3878106.53	2639140	3220775.453	3169797.25	1761666.27	1802261.15	3392962.62	4091201.82	2016393.4	3562607.305	2587711.515	4448612.8	5157179.535	6087462.06
N-Acetylornithine	237895.9813	516978.91	344441.7413	298385.1	309884.0494	229943.1406	203436.2472	203494.4888	323137.8213	251878.8075	241480.65	305055.9819	222086.0634	436057	344201.9122	569893.6475
3-Methylhistidine	2259687.26	4325564.67	2921443.41	2379234	2580161.175	1995985	1566027.083	1988356.65	3070384.8	2463127.96	1995885.8	2700298.605	2329871.573	4631122	3339295.94	6065145.04
Xanthine	2533730.83	4982810.98	3356472.02	2782357.6	3279406.493	2657331	1542049.463	1889479.7	3210291.68	2908472.59	1611934.6	2926793.185	1986152.873	2662758.6	1742210.335	3902954.54
Adenosine monophosphate	797197.49	455694.0894	345132.8088	208905.8375	223116.4889	197620.2813	477814.3075	179521.8088	345012.7113	385741.6538	571342.95	383061.1991	337125.9881	599451.5	346046.2572	228610.3513
Imidazoleacetic acid	156807.065	290812.9788	201763.6131	198053.95	183320.0925	136656.1563	135340.6413	127981.1025	187683.5081	166993.7281	170093.875	156526.0452	128836.3003	164138.575	159304.4439	204535.4513
D-Fructose	4843796.06	9732847.46	6111352.9	4748936.4	5794034.265	5260014	3290894.11	3145133.27	5775152.22	5620974.6	3788536.4	5085305.05	3295720.05	4742396.8	5248266.015	6670053.36
Uridine 5'-monophosphate	49956.19469	47965.96984	31708.29758	17181.28594	20672.26201	18582.83203	27183.02242	20689.99953	26882.77938	41588.33047	32643.22188	35379.2273	27297.46898	55024.8375	39430.78746	23936.85906
Urocanic acid	509497.6925	1124549.755	891479.2025	818763.7	720919.845	612330.25	357710.7525	404831.2425	658108.0825	749105.515	452732.4	607288.01	564693.8494	875716.8	779178.3663	1106740.595
4-Hydroxyproline	3705306.4	6577275.88	4773954.6	4327889.6	4716510.555	2827202	3050483.435	2161371.22	4384235.56	2426544.62	4075182.4	4145475.625	4810576.59	5511733.6	3537160.615	5188239.94
Xanthosine	40854.06	93136.76531	64155.17875	53548.1375	64373.06719	34545.84375	24035.10008	27278.69484	61822.71656	36740.41922	50906.92813	50527.14094	48015.06445	70089.40625	45534.94195	69977.99156
Ureidopropionic acid	592595.86	980109.76	772702.635	779178.4	868794.3431	349241.9688	481261.895	263889.005	710349.295	266934.3488	624251.05	784708.1356	668879.0175	601825	527475.5525	711627.2825
L-Glyceric acid	800946.84	1695577.748	1106941.025	872609.5	990227.91	640225.4375	600871.7588	545879.975	954608.165	734851.38	944753.2	848057.1	886115.0438	1396229.5	1066331.349	1026974.985
Hypotaurine	8280078.48	15625031.8	11906177.46	9649512	10640783.82	5328703.5	7447465.5	4685916.8	11006072.24	7528135.06	9748568.8	10999802.79	10562476.86	12642276	9374459.25	10603529.88
N-acetyltryptophan	12875.1718	14900.47891	10713.37602	10895.38984	9782.815254	10887.59766	6322.837822	5770.292207	8519.51168	13243.91121	8216.052344	11378.03672	7059.902007	11081.25391	14287.95352	12877.05109
Anserine	137224.4781	57229.2093	40619.94703	31390.95	41117.63074	23788.66016	23557.91453	26267.74344	39402.19109	30698.34438	32193.07188	41015.29715	26653.07162	56205.1125	48287.31	76087.23969
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name
1-Methyladenosine
5-Thymidylic acid
Acetyl-CoA
Adenine
Adenosine
AICAR
Cyclic AMP
D-Erythrose 4-phosphate
D-Ribose
D-Ribulose
dCDP
dCMP
dCTP
Deoxyadenosine
Deoxyadenosine monophosphate
Deoxyadenosine triphosphate
Deoxyinosine
Flavin Mononucleotide
GDP-glucose
Glucosamine
Glucosamine 6-phosphate
Guanine
Guanosine monophosphate
IDP
L-Cysteine
N-Acetyl-D-glucosamine
N-Acetylputrescine
N-Formyl-L-methionine
NADPH
Nicotinamide riboside
Nicotinic acid
Nicotinic acid adenine dinucleotide
Nicotinic acid mononucleotide
Oxalacetic acid
Purine
Riboflavin
S-Adenosylhomocysteine
Succinyl-CoA
Thiamine monophosphate
Thymine
Guanosine
6-Phosphonoglucono-D-lactone
L-Cystine
Glycerol 3-phosphate
NADH
Nicotinamide ribotide
Inosine
Glucose 6-phosphate
NADP
L-Palmitoylcarnitine
Cytidine triphosphate
3-Phosphoglyceric acid
Coenzyme A
Uridine diphosphate glucuronic acid
Guanosine triphosphate
Deoxyribose 5-phosphate
Palmitic acid
Uridine triphosphate
L-Aspartic acid
D-Glyceraldehyde 3-phosphate
Phosphoenolpyruvic acid
O-Phosphoethanolamine
Pyroglutamic acid
Sedoheptulose 1,7-bisphosphate
Argininosuccinic acid
Pyruvic acid
L-Cystathionine
Uridine diphosphate glucose
Adenosine triphosphate
N-Acetyl-glucosamine 1-phosphate
Acetylcysteine
Citicoline
ADP
Phosphoserine
1-Methylnicotinamide
Hexanoylcarnitine
Guanidoacetic acid
S-Adenosylmethionine
CDP-Ethanolamine
Niacinamide
Uridine 5'-diphosphate
D-Sedoheptulose 7-phosphate
D-Ribulose 5-phosphate
L-Glutamic acid
L-Asparagine
Fumaric acid
Malic acid
Butyrylcarnitine
Fructose 6-phosphate
Gluconic acid
Fructose 1,6-bisphosphate
CDP
Uridine diphosphate-N-acetylglucosamine
Glutathione
D-Ribose 5-phosphate
N-Acetylglutamine
Caprylic acid
L-Alanine
N-Acetylaspartylglutamic acid
N-Acetyl-L-alanine
L-Serine
Orotic acid
Phosphocreatine
Oxidized glutathione
Phosphorylcholine
Citric acid
Isovalerylcarnitine
D-2-Hydroxyglutaric acid
ADP-glucose
Thymidine 5'-triphosphate
Glycine
Cytidine monophosphate
L-Lactic acid
NAD
L-Arginine
Acetylcholine
L-Lysine
4-Pyridoxic acid
Asymmetric dimethylarginine
6-Phosphogluconic acid
Carnosine
Glycerophosphocholine
Aminoadipic acid
Guanosine diphosphate
N6,N6,N6-Trimethyl-L-lysine
2-Hydroxycaproic acid
D-Glucuronic acid
Hypoxanthine
L-Acetylcarnitine
2-Hydroxyvaleric acid
Creatinine
Ureidosuccinic acid
cis-Aconitic acid
Inosinic acid
Citrulline
L-Glutamine
Myoinositol
3-Indolepropionic acid
Creatine
Uracil
N-Acetyl-L-methionine
N-Acetyl-L-aspartic acid
Ornithine
Succinic acid
Kynurenic acid
Uric acid
Oxoglutaric acid
FAD
Betaine
Deoxyuridine
Hippuric acid
4-Trimethylammoniobutanoic acid
Propionylcarnitine
4-Acetamidobutanoic acid
Cytosine
Taurine
L-Methionine
3-Hydroxymethylglutaric acid
Galactonic acid
L-Tryptophan
L-Carnitine
L-Kynurenine
L-Pipecolic acid
L-Leucine
L-Proline
4-Guanidinobutanoic acid
Deoxycytidine
N-Acetylasparagine
L-Valine
L-Isoleucine
Allantoin
L-Tyrosine
N6-Acetyl-L-lysine
Uridine
Cytidine
Pantothenic acid
L-Homoserine
Choline
L-Phenylalanine
D-Glucose
N-Acetylglutamic acid
Thymidine
Pyridoxine
L-Histidine
L-Threonine
L-Dihydroorotic acid
Indoxyl sulfate
Thiamine
N-Acetylornithine
3-Methylhistidine
Xanthine
Adenosine monophosphate
Imidazoleacetic acid
D-Fructose
Uridine 5'-monophosphate
Urocanic acid
4-Hydroxyproline
Xanthosine
Ureidopropionic acid
L-Glyceric acid
Hypotaurine
N-acetyltryptophan
Anserine
METABOLITES_END
#END