#METABOLOMICS WORKBENCH zhaom_20220405_080150 DATATRACK_ID:3172 STUDY_ID:ST002123 ANALYSIS_ID:AN003476
VERSION                          	1
CREATED_ON                       	12-15-2022
#PROJECT
PR:PROJECT_TITLE                 	GCN2 deletion influenced the energy metabolism in HSPCs.
PR:PROJECT_SUMMARY               	Hematopoietic stem cells (HSCs) adapt their metabolism to maintenance and
PR:PROJECT_SUMMARY               	proliferation, but the mechanism remains incompletely understood. Here, we
PR:PROJECT_SUMMARY               	demonstrated that homeostatic HSCs had high amino acid (AA) catabolism to reduce
PR:PROJECT_SUMMARY               	the cellular AA levels, which activated the GCN2-eIF2α axis, a
PR:PROJECT_SUMMARY               	protein-synthesis-inhibitory checkpoint to inhibit protein synthesis for
PR:PROJECT_SUMMARY               	maintenance. Furthermore, upon proliferation conditions, HSCs increased
PR:PROJECT_SUMMARY               	mitochondrial oxidative phosphorylation (OXPHOS) for higher energy production
PR:PROJECT_SUMMARY               	but decreased AA catabolism to accumulate cellular AAs, which inactivated the
PR:PROJECT_SUMMARY               	GCN2-eIF2α axis to increase protein synthesis and coupled with proteotoxic
PR:PROJECT_SUMMARY               	stress. Importantly, GCN2 deletion impaired HSC function in repopulation and
PR:PROJECT_SUMMARY               	regeneration. Mechanistically, GCN2 maintained proteostasis and inhibited Src
PR:PROJECT_SUMMARY               	mediated AKT activation to repress mitochondrial OXPHOS in HSCs. Moreover,
PR:PROJECT_SUMMARY               	glycolytic metabolite, NAD+ precursor nicotinamide riboside (NR), accelerated AA
PR:PROJECT_SUMMARY               	catabolism to activate GCN2 and sustain long-term function of HSCs. Overall, our
PR:PROJECT_SUMMARY               	study uncovers the direct links between metabolic alterations and translation
PR:PROJECT_SUMMARY               	control in HSCs during homeostasis and proliferation.
PR:INSTITUTE                     	Sun Yat-sen University
PR:LAST_NAME                     	Zhao
PR:FIRST_NAME                    	Meng
PR:ADDRESS                       	Zhongshan 2nd Road
PR:EMAIL                         	zhaom38@mail.sysu.edu.cn
PR:PHONE                         	18138799889
PR:DOI                           	http://dx.doi.org/10.21228/M8M417
#STUDY
ST:STUDY_TITLE                   	GCN2 regulates mitochondrial OXPHOS in HSPCs under proliferation conditions.
ST:STUDY_SUMMARY                 	Our results revealed that among all 273 metabolites detected, the levels of
ST:STUDY_SUMMARY                 	metabolites involved in glucose-related glycolysis and gluconeogenesis were
ST:STUDY_SUMMARY                 	elevated in GCN2 deleted HSPCs. Moreover, GCN2 deletion specifically increased
ST:STUDY_SUMMARY                 	mitochondrial OXPHOS and suppressed anaerobic glycolysis in HSPCs.
ST:INSTITUTE                     	Sun Yat-sen University
ST:LAST_NAME                     	Zhao
ST:FIRST_NAME                    	Meng
ST:ADDRESS                       	Zhongshan 2nd Road
ST:EMAIL                         	zhaom38@mail.sysu.edu.cn
ST:PHONE                         	18138799889
ST:SUBMIT_DATE                   	2022-04-05
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	KO_1	Genotype:Mutant | Treatment:5 FU 2 weeks | Batch:1f | Source_Name[gating]:Lin– Scal1+ c-Kit+ (LSK)	RAW_FILE_NAME=HSPCs-LC-MS-hilic.wiff
SUBJECT_SAMPLE_FACTORS           	-	KO_2	Genotype:Mutant | Treatment:5 FU 2 weeks | Batch:1f | Source_Name[gating]:Lin– Scal1+ c-Kit+ (LSK)	RAW_FILE_NAME=HSPCs-LC-MS-hilic.wiff
SUBJECT_SAMPLE_FACTORS           	-	KO_3	Genotype:Mutant | Treatment:5 FU 2 weeks | Batch:1f | Source_Name[gating]:Lin– Scal1+ c-Kit+ (LSK)	RAW_FILE_NAME=HSPCs-LC-MS-hilic.wiff
SUBJECT_SAMPLE_FACTORS           	-	KO_4	Genotype:Mutant | Treatment:5 FU 2 weeks | Batch:1f | Source_Name[gating]:Lin– Scal1+ c-Kit+ (LSK)	RAW_FILE_NAME=HSPCs-LC-MS-hilic.wiff
SUBJECT_SAMPLE_FACTORS           	-	KO_5	Genotype:Mutant | Treatment:5 FU 2 weeks | Batch:1f | Source_Name[gating]:Lin– Scal1+ c-Kit+ (LSK)	RAW_FILE_NAME=HSPCs-LC-MS-hilic.wiff
SUBJECT_SAMPLE_FACTORS           	-	KO_6	Genotype:Mutant | Treatment:5 FU 2 weeks | Batch:1f | Source_Name[gating]:Lin– Scal1+ c-Kit+ (LSK)	RAW_FILE_NAME=HSPCs-LC-MS-hilic.wiff
SUBJECT_SAMPLE_FACTORS           	-	WT_1	Genotype:Wild-type | Treatment:5 FU 2 weeks | Batch:1f | Source_Name[gating]:Lin– Scal1+ c-Kit+ (LSK)	RAW_FILE_NAME=HSPCs-LC-MS-hilic.wiff
SUBJECT_SAMPLE_FACTORS           	-	WT_2	Genotype:Wild-type | Treatment:5 FU 2 weeks | Batch:1f | Source_Name[gating]:Lin– Scal1+ c-Kit+ (LSK)	RAW_FILE_NAME=HSPCs-LC-MS-hilic.wiff
SUBJECT_SAMPLE_FACTORS           	-	WT_3	Genotype:Wild-type | Treatment:5 FU 2 weeks | Batch:1f | Source_Name[gating]:Lin– Scal1+ c-Kit+ (LSK)	RAW_FILE_NAME=HSPCs-LC-MS-hilic.wiff
SUBJECT_SAMPLE_FACTORS           	-	WT_4	Genotype:Wild-type | Treatment:5 FU 2 weeks | Batch:1f | Source_Name[gating]:Lin– Scal1+ c-Kit+ (LSK)	RAW_FILE_NAME=HSPCs-LC-MS-hilic.wiff
SUBJECT_SAMPLE_FACTORS           	-	WT_5	Genotype:Wild-type | Treatment:5 FU 2 weeks | Batch:1f | Source_Name[gating]:Lin– Scal1+ c-Kit+ (LSK)	RAW_FILE_NAME=HSPCs-LC-MS-hilic.wiff
SUBJECT_SAMPLE_FACTORS           	-	WT_6	Genotype:Wild-type | Treatment:5 FU 2 weeks | Batch:1f | Source_Name[gating]:Lin– Scal1+ c-Kit+ (LSK)	RAW_FILE_NAME=HSPCs-LC-MS-hilic.wiff
#COLLECTION
CO:COLLECTION_SUMMARY            	2 million HSPCs (LSK cells) were sorted stored at -80 ℃.
CO:SAMPLE_TYPE                   	Bone marrow
#TREATMENT
TR:TREATMENT_SUMMARY             	Wild-type and GCN2 knockout mice were intraperitoneally injected with 10 mg/kg
TR:TREATMENT_SUMMARY             	5FU (F6627-5G, Sigma-Aldrich) for 14 days. HSPCs were stained and sorted from
TR:TREATMENT_SUMMARY             	treated mice.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	The cell samples were extracted with 800 µL of 80% methanol and vortexed for 1
SP:SAMPLEPREP_SUMMARY            	min. Then, ultrasonicate for 30 min at 4℃ were performed, letting stand in
SP:SAMPLEPREP_SUMMARY            	-40℃ refrigerator for 1 h. After that, the samples were vortexed for 30s and
SP:SAMPLEPREP_SUMMARY            	set at 4℃ for 30 min. The samples were centrifuged at 12,000 rpm, 4℃ for 15
SP:SAMPLEPREP_SUMMARY            	min. Taking all the supernatant in the centrifuge tube and concentrating to
SP:SAMPLEPREP_SUMMARY            	remove the organic reagents and water. 100 µL of 80% methanol would be used to
SP:SAMPLEPREP_SUMMARY            	reconstitute, vortex again for 1 min. The supernatant was transferred by
SP:SAMPLEPREP_SUMMARY            	centrifugation to the sample vial for liquid chromatography-mass spectrometry
SP:SAMPLEPREP_SUMMARY            	(LC-MS) analysis.
#CHROMATOGRAPHY
CH:INSTRUMENT_NAME               	ACQUITY UPLC
CH:COLUMN_NAME                   	Waters ACQUITY UPLC BEH Amide
CH:COLUMN_TEMPERATURE            	40
CH:FLOW_GRADIENT                 	The gradient program started at 85% (B) and was reduced to 70% (B) over 9 min,
CH:FLOW_GRADIENT                 	then reduced from 70% (B) to 30% (B) over 3 min, followed by wash with 30% (B)
CH:FLOW_GRADIENT                 	for another 3 min, and finally 5 min re-equilibration with 85% (B).
CH:FLOW_RATE                     	0.35ml/min
CH:SOLVENT_A                     	100% water; 10mM ammonium formate
CH:SOLVENT_B                     	100% acetonitrile
CH:CHROMATOGRAPHY_TYPE           	HILIC
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	ABI Sciex 5500 QTrap
MS:INSTRUMENT_TYPE               	Triple quadrupole
MS:MS_TYPE                       	ESI
MS:MS_COMMENTS                   	LC-MS data was acquired on SCIEX 5500 QQQ mass spectrometer (Applied Biosystems,
MS:MS_COMMENTS                   	Foster City, CA, USA) coupled with high-performance liquid chromatography (HPLC)
MS:MS_COMMENTS                   	system ACQUITY UPLC (Waters, Milford, MA, USA). Chromatographic separation was
MS:MS_COMMENTS                   	performed on a ACQUITY UPLC BEH Amide Column (1.7 µm, 2.1 mm x 100 mm, Waters,
MS:MS_COMMENTS                   	Milford, MA, USA). The mobile phase (A) was 10 mM ammonium formate and (B)
MS:MS_COMMENTS                   	acetonitrile. The gradient program started at 85% (B) and was reduced to 70% (B)
MS:MS_COMMENTS                   	over 9 min, then reduced from 70% (B) to 30% (B) over 3 min, followed by wash
MS:MS_COMMENTS                   	with 30% (B) for another 3 min, and finally 5 min re-equilibration with 85% (B).
MS:MS_COMMENTS                   	The flow rate was 0.35 mL/min and column compartment temperature was 40ºC. The
MS:MS_COMMENTS                   	total run time was 20 min with an injection sample volume of 5 µL.
MS:ION_MODE                      	UNSPECIFIED
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	AU
MS_METABOLITE_DATA_START
Samples	KO_1	KO_2	KO_3	KO_4	KO_5	KO_6	WT_1	WT_2	WT_3	WT_4	WT_5	WT_6
Factors	Genotype:Mutant | Treatment:5 FU 2 weeks | Batch:1f | Source_Name[gating]:Lin– Scal1+ c-Kit+ (LSK)	Genotype:Mutant | Treatment:5 FU 2 weeks | Batch:1f | Source_Name[gating]:Lin– Scal1+ c-Kit+ (LSK)	Genotype:Mutant | Treatment:5 FU 2 weeks | Batch:1f | Source_Name[gating]:Lin– Scal1+ c-Kit+ (LSK)	Genotype:Mutant | Treatment:5 FU 2 weeks | Batch:1f | Source_Name[gating]:Lin– Scal1+ c-Kit+ (LSK)	Genotype:Mutant | Treatment:5 FU 2 weeks | Batch:1f | Source_Name[gating]:Lin– Scal1+ c-Kit+ (LSK)	Genotype:Mutant | Treatment:5 FU 2 weeks | Batch:1f | Source_Name[gating]:Lin– Scal1+ c-Kit+ (LSK)	Genotype:Wild-type | Treatment:5 FU 2 weeks | Batch:1f | Source_Name[gating]:Lin– Scal1+ c-Kit+ (LSK)	Genotype:Wild-type | Treatment:5 FU 2 weeks | Batch:1f | Source_Name[gating]:Lin– Scal1+ c-Kit+ (LSK)	Genotype:Wild-type | Treatment:5 FU 2 weeks | Batch:1f | Source_Name[gating]:Lin– Scal1+ c-Kit+ (LSK)	Genotype:Wild-type | Treatment:5 FU 2 weeks | Batch:1f | Source_Name[gating]:Lin– Scal1+ c-Kit+ (LSK)	Genotype:Wild-type | Treatment:5 FU 2 weeks | Batch:1f | Source_Name[gating]:Lin– Scal1+ c-Kit+ (LSK)	Genotype:Wild-type | Treatment:5 FU 2 weeks | Batch:1f | Source_Name[gating]:Lin– Scal1+ c-Kit+ (LSK)	
1-Methyladenosine	1420.0000	1260.0000	1240.0000	1610.0000	1170.0000	1540.0000	1130.0000	911.0000	733.0000	564.0000	596.0000	1190.0000
1-Methyl-Histidine	2620.0000	4660.0000	287.0000	2170.0000	1830.0000	2650.0000	8380.0000	1250.0000	1840.0000	6700.0000	6470.0000	3380.0000
1-methylnicotinamide	4790.0000	6240.0000	6710.0000	6050.0000	8370.0000	6300.0000	2430.0000	3870.0000	3790.0000	3930.0000	4480.0000	7180.0000
2_3-dihydroxybenzoic acid	1600.0000	1780.0000	1930.0000	1760.0000	1760.0000	983.0000	2870.0000	1390.0000	2030.0000	3720.0000	4420.0000	1720.0000
2_3-Diphosphoglyceric acid	3.0900	10.9000	23.6000	2.8900	11.6000	3.2800	5.5000	4.4700	30.3000	6.8000	51.6000	27.5000
2-Aminooctanoic acid	4970.0000	4850.0000	5070.0000	5910.0000	4980.0000	4810.0000	4040.0000	4850.0000	5090.0000	4260.0000	3800.0000	4410.0000
2-dehydro-D-gluconate	61.7000	76.6000	94.2000	14.5000	34.7000	54.6000	28.5000	34.0000	91.0000	33.8000	51.6000	41.1000
2-deoxyglucose-6-phosphate	493.0000	591.0000	471.0000	549.0000	452.0000	524.0000	228.0000	109.0000	112.0000	129.0000	158.0000	181.0000
2-Hydroxy-2-methylbutanedioic acid	3720.0000	2360.0000	2750.0000	2420.0000	1410.0000	3320.0000	146.0000	205.0000	326.0000	297.0000	245.0000	379.0000
2-Isopropylmalic acid	103.0000	155.0000	147.0000	129.0000	146.0000	166.0000	21.6000	59.6000	60.7000	45.3000	34.8000	27.5000
2-Ketohexanoic acid	3.0900	3.2800	3.5300	2.8900	23.2000	3.2800	5.5000	4.4700	45.4000	6.8000	25.8000	4.1200
2-oxo-4-methylthiobutanoate	3.0900	32.7000	71.8000	28.8000	81.0000	10.9000	18.3000	29.8000	45.4000	45.3000	25.8000	13.7000
2-oxobutanoate	243.0000	293.0000	329.0000	311.0000	567.0000	370.0000	79.4000	4.4700	31.2000	91.7000	95.2000	96.0000
3-hydroxy-3-methylglutaryl-CoA	3.0900	3.2800	3.5300	2.8900	3.4700	3.2800	5.5000	4.4700	4.5500	6.8000	7.7400	4.1200
3-hydroxybutyryl-CoA	10.3000	3.2800	3.5300	2.8900	3.4700	10.9000	5.5000	4.4700	4.5500	6.8000	7.7400	4.1200
3-methylphenylacetic acid	87.4000	219.0000	118.0000	126.0000	92.7000	120.0000	174.0000	283.0000	114.0000	136.0000	194.0000	363.0000
3-Methylthiopropionate	10.3000	21.9000	47.1000	9.6200	46.3000	10.9000	36.7000	29.8000	30.3000	6.8000	77.2000	41.1000
3-phosphoglycerate	220.0000	268.0000	136.0000	227.0000	283.0000	137.0000	236.0000	267.0000	177.0000	284.0000	133.0000	164.0000
3-phospho-serine	9.4700	22.4000	8.5100	9.9500	11.3000	30.3000	44.7000	0.6360	20.4000	33.7000	34.5000	11.5000
4-aminobutyrate	3070.0000	2950.0000	2680.0000	2740.0000	2510.0000	2290.0000	2980.0000	3480.0000	2930.0000	2450.0000	2290.0000	2460.0000
4-Pyridoxic acid	257.0000	535.0000	154.0000	140.0000	446.0000	502.0000	1360.0000	1190.0000	2640.0000	577.0000	1220.0000	440.0000
5-methoxytryptophan	33.1000	17.6000	18.5000	13.5000	25.5000	23.7000	10.5000	6.3500	4.2900	7.3100	6.2800	8.8200
5-Methyl-tetrahydrofolate	13.0000	6.9900	18.5000	10.5000	7.0700	18.5000	26.2000	8.4800	19.3000	23.4000	21.9000	17.7000
5^-Methylthioadenosine	6670.0000	5600.0000	7360.0000	5860.0000	6730.0000	6670.0000	5050.0000	5320.0000	6690.0000	4330.0000	5110.0000	7770.0000
5-phosphoribosyl-1-pyrophosphate	10.3000	32.7000	3.5300	2.8900	23.2000	3.2800	36.7000	29.8000	45.4000	6.8000	25.8000	13.7000
6-phospho-D-gluconate	257.0000	251.0000	259.0000	164.0000	301.0000	251.0000	312.0000	239.0000	333.0000	611.0000	439.0000	234.0000
6-phospho-D-glucono-1_5-lactone	155.0000	415.0000	588.0000	385.0000	521.0000	219.0000	588.0000	611.0000	516.0000	678.0000	1030.0000	699.0000
7_8-dihydrofolate	3.5400	1.4000	4.2400	1.1700	1.4100	3.9400	5.2500	0.6360	6.4300	8.7700	9.3900	0.5300
7-methylguanosine	300.0000	205.0000	298.0000	308.0000	227.0000	193.0000	134.0000	220.0000	242.0000	103.0000	135.0000	180.0000
acadesine	2.3700	1.4000	1.4200	4.6800	7.0700	5.2700	0.7870	2.1200	2.1400	8.7700	9.3900	7.0700
acetoacetate	121.0000	122.0000	212.0000	139.0000	135.0000	222.0000	5.5000	14.9000	30.3000	45.3000	51.6000	13.7000
acetoacetyl-CoA	0.3550	1.4000	0.4250	0.3510	1.4100	0.3950	0.7870	0.6360	0.6440	5.8600	3.1300	0.5300
acetyl-CoA	121.0000	117.0000	83.3000	136.0000	86.7000	57.7000	14.2000	25.4000	32.3000	1.7600	5.6500	41.9000
Acetyllysine	2190.0000	2240.0000	1870.0000	2760.0000	2060.0000	1930.0000	1260.0000	1630.0000	1230.0000	1200.0000	908.0000	1710.0000
acetylphosphate	3620.0000	2660.0000	3580.0000	2640.0000	2450.0000	5290.0000	4210.0000	5110.0000	4840.0000	794.0000	6540.0000	3790.0000
aconitate	54.9000	24.9000	24.5000	22.6000	51.6000	14.1000	10.3000	10.9000	3.5300	18.8000	3.4700	10.9000
adenine	9990.0000	0.4200	0.4250	0.3510	0.4250	0.3950	0.7870	0.6360	0.6440	0.8790	37900.0000	0.5300
adenosine	2280.0000	2220.0000	2360.0000	1220.0000	2180.0000	1960.0000	2890.0000	2310.0000	2670.0000	1690.0000	1550.0000	2060.0000
Adenosine phosphosulfate	10.3000	10.9000	3.5300	9.6200	3.4700	3.2800	54.9000	4.4700	45.4000	22.6000	25.8000	4.1200
ADP	350.0000	54.6000	58.8000	116.0000	127.0000	164.0000	18.3000	44.6000	45.4000	67.8000	77.2000	96.0000
ADP-D-glucose	340.0000	295.0000	154.0000	511.0000	301.0000	437.0000	5.5000	4.4700	45.4000	22.6000	25.8000	206.0000
a-ketoglutarate	16300.0000	19800.0000	16700.0000	14300.0000	14600.0000	14700.0000	6080.0000	7930.0000	8150.0000	3640.0000	4830.0000	4130.0000
alanine	4480.0000	0.4200	3570.0000	4110.0000	5910.0000	4090.0000	1810.0000	0.6360	4080.0000	4950.0000	5300.0000	0.5300
allantoate	61.7000	87.4000	118.0000	135.0000	58.0000	240.0000	220.0000	59.6000	167.0000	193.0000	503.0000	82.4000
allantoin	103.0000	98.4000	130.0000	288.0000	127.0000	92.8000	349.0000	500.0000	213.0000	498.0000	129.0000	124.0000
Alpha-ketoisovaleric acid	3.0900	3.2800	23.6000	9.6200	3.4700	10.9000	5.5000	4.4700	4.5500	22.6000	25.8000	4.1200
Aminoadipic acid	87.4000	143.0000	159.0000	284.0000	174.0000	159.0000	239.0000	261.0000	198.0000	1090.0000	1290.0000	536.0000
aminoimidazole carboxamide riboNucleotides	93.5000	205.0000	74.5000	196.0000	112.0000	145.0000	453.0000	374.0000	197.0000	862.0000	213.0000	389.0000
AMP	46700.0000	30400.0000	29400.0000	58200.0000	28100.0000	26300.0000	15000.0000	29800.0000	33900.0000	8730.0000	8460.0000	26100.0000
anthranilate	1140.0000	1100.0000	1250.0000	1040.0000	944.0000	1080.0000	458.0000	224.0000	469.0000	839.0000	465.0000	783.0000
arginine	16800.0000	15500.0000	15500.0000	15600.0000	14600.0000	16300.0000	9910.0000	10600.0000	9500.0000	0.8790	7480.0000	10600.0000
Ascorbic acid	3550.0000	2530.0000	2440.0000	1650.0000	1930.0000	1860.0000	10600.0000	4810.0000	2660.0000	3770.0000	5190.0000	1510.0000
asparagine	754.0000	697.0000	567.0000	0.3510	0.4250	173.0000	155.0000	229.0000	277.0000	32.2000	218.0000	595.0000
aspartate	3090.0000	3010.0000	2980.0000	3080.0000	2530.0000	1830.0000	1440.0000	0.6360	1980.0000	2970.0000	1180.0000	3100.0000
ATP	51.4000	32.7000	23.6000	9.6200	69.5000	32.7000	5.5000	4.4700	30.3000	6.8000	25.8000	41.1000
Atrolactic acid	41.2000	32.7000	23.6000	9.6200	57.8000	43.7000	54.9000	59.6000	45.4000	67.8000	129.0000	54.9000
betaine	175000.0000	200000.0000	197000.0000	166000.0000	200000.0000	188000.0000	253000.0000	231000.0000	235000.0000	252000.0000	238000.0000	230000.0000
betaine aldehyde	8230.0000	6990.0000	8300.0000	14800.0000	9160.0000	11100.0000	5670.0000	7640.0000	7600.0000	7610.0000	6860.0000	9130.0000
Beta-N-Acetylglucosamine	220.0000	189.0000	262.0000	231.0000	195.0000	185.0000	62.9000	57.2000	47.2000	24.9000	12.6000	38.4000
biotin	851.0000	608.0000	562.0000	643.0000	1040.0000	652.0000	1320.0000	1920.0000	1430.0000	2300.0000	2650.0000	1530.0000
butyryl-CoA	3.0900	3.2800	3.5300	2.8900	3.4700	3.2800	5.5000	4.4700	4.5500	6.8000	7.7400	4.1200
Carbamoyl phosphate	80100.0000	63100.0000	68000.0000	95500.0000	59000.0000	49300.0000	45600.0000	72900.0000	91700.0000	6.8000	7.7400	57000.0000
carnitine	101000.0000	110000.0000	113000.0000	84100.0000	109000.0000	96600.0000	80900.0000	100000.0000	105000.0000	95700.0000	83000.0000	115000.0000
CDP	10.3000	21.9000	23.6000	38.5000	34.7000	32.7000	202.0000	89.4000	30.3000	90.6000	7.7400	124.0000
CDP-choline	1520.0000	1160.0000	1040.0000	1590.0000	1180.0000	1080.0000	312.0000	567.0000	607.0000	453.0000	129.0000	1210.0000
CDP-ethanolamine	576.0000	612.0000	765.0000	742.0000	649.0000	601.0000	276.0000	478.0000	409.0000	159.0000	206.0000	384.0000
Cellobiose	3.0900	3.2800	3.5300	2.8900	3.4700	10.9000	5.5000	29.8000	4.5500	6.8000	25.8000	4.1200
Cholesterol sulfate	2750.0000	3070.0000	2360.0000	3210.0000	3270.0000	2430.0000	2670.0000	1850.0000	2860.0000	3290.0000	2580.0000	3160.0000
Cholic acid	3.0900	3.2800	11.8000	2.8900	11.6000	21.9000	5.5000	29.8000	30.3000	22.6000	25.8000	54.9000
choline	113000.0000	137000.0000	141000.0000	104000.0000	127000.0000	133000.0000	197000.0000	183000.0000	181000.0000	190000.0000	178000.0000	145000.0000
Citraconic acid	10400.0000	9860.0000	9870.0000	13300.0000	11200.0000	9560.0000	2740.0000	2630.0000	2280.0000	3570.0000	1420.0000	3100.0000
citrate	385.0000	119.0000	213.0000	158.0000	258.0000	196.0000	103.0000	197.0000	70.7000	28.8000	57.8000	32.7000
Citric acid	14100.0000	3900.0000	625.0000	2550.0000	3.4700	612.0000	25100.0000	9590.0000	8760.0000	6810.0000	6250.0000	4730.0000
citrulline	620.0000	581.0000	506.0000	486.0000	461.0000	433.0000	1370.0000	840.0000	1120.0000	1100.0000	1340.0000	823.0000
CMP	1340.0000	739.0000	928.0000	1610.0000	802.0000	0.3950	0.7870	0.6360	912.0000	1500.0000	0.9410	637.0000
coenzyme A	15.4000	8.4000	18.5000	69.1000	18.5000	15.8000	10.8000	22.1000	32.1000	35.9000	20.9000	25.3000
creatine	29400.0000	29900.0000	27800.0000	25200.0000	26600.0000	27100.0000	31800.0000	28500.0000	24300.0000	31600.0000	25500.0000	25700.0000
creatinine	791.0000	666.0000	708.0000	2070.0000	761.0000	1670.0000	2750.0000	10800.0000	3230.0000	1300.0000	1590.0000	2140.0000
CTP	30.8000	21.9000	23.6000	9.6200	23.2000	3.2800	5.5000	14.9000	15.1000	6.8000	7.7400	13.7000
Cyclic AMP	10.3000	10.9000	11.8000	2.8900	23.2000	10.9000	54.9000	14.9000	15.1000	6.8000	77.2000	13.7000
cyclic bis(3->5) dimeric GMP	3.0900	3.2800	3.5300	2.8900	3.4700	3.2800	5.5000	4.4700	4.5500	6.8000	7.7400	4.1200
cystathionine	0.3550	0.4200	0.4250	0.3510	0.4250	2.6300	2.6200	0.6360	0.6440	5.8600	0.9410	0.5300
cysteine	135.0000	144.0000	156.0000	233.0000	157.0000	214.0000	142.0000	148.0000	157.0000	132.0000	141.0000	184.0000
Cystine	9.4700	14.0000	9.9200	15.3000	4.2400	3.9400	5.2500	8.4800	4.2900	11.7000	6.2800	8.8200
cytidine	16000.0000	13100.0000	12700.0000	12200.0000	13600.0000	12900.0000	5410.0000	7140.0000	7310.0000	5970.0000	5420.0000	9900.0000
cytosine	3130.0000	3060.0000	7130.0000	3080.0000	2830.0000	2420.0000	8540.0000	2300.0000	2240.0000	11800.0000	10500.0000	8320.0000
dAMP	279.0000	205.0000	229.0000	183.0000	181.0000	139.0000	0.7870	80.6000	144.0000	106.0000	78.3000	187.0000
dATP	3.0900	3.2800	3.5300	2.8900	3.4700	3.2800	5.5000	4.4700	15.1000	6.8000	7.7400	4.1200
dCDP	10.3000	32.7000	3.5300	2.8900	11.6000	3.2800	5.5000	14.9000	15.1000	22.6000	7.7400	4.1200
dCMP	10.6000	11.2000	24.1000	21.1000	22.7000	23.7000	15.7000	17.0000	10.7000	5.8600	9.3900	23.0000
dCTP	3.0900	10.9000	11.8000	2.8900	3.4700	3.2800	5.5000	4.4700	4.5500	6.8000	7.7400	4.1200
deoxyadenosine	40.9000	15.4000	46.9000	14.1000	22.7000	17.2000	9.1900	10.6000	50.4000	20.5000	15.7000	13.3000
Deoxycholic acid	20.6000	10.9000	35.3000	2.8900	34.7000	43.7000	73.4000	4.4700	45.4000	45.3000	155.0000	4.1200
deoxyguanosine	10.6000	18.3000	9.9200	14.1000	7.0700	5.2700	13.1000	19.1000	19.3000	2.9300	6.2800	8.8200
deoxyinosine	61.7000	65.6000	94.2000	116.0000	163.0000	98.4000	91.6000	74.4000	91.0000	113.0000	103.0000	124.0000
Deoxyribose 5-phosphate	257.0000	98.3000	154.0000	385.0000	34.7000	251.0000	421.0000	478.0000	167.0000	656.0000	542.0000	247.0000
deoxyuridine	41.2000	43.7000	35.3000	48.1000	57.8000	87.4000	54.9000	104.0000	45.4000	90.6000	103.0000	179.0000
dephospho-CoA	135.0000	191.0000	80.8000	255.0000	154.0000	191.0000	118.0000	34.0000	25.8000	20.5000	123.0000	95.5000
D-erythrose-4-phosphate	221.0000	327.0000	436.0000	342.0000	197.0000	251.0000	257.0000	119.0000	121.0000	181.0000	129.0000	151.0000
dGDP	165.0000	109.0000	58.8000	38.5000	81.0000	131.0000	276.0000	74.4000	106.0000	45.3000	51.6000	137.0000
D-glucarate	20.6000	10.9000	3.5300	9.6200	11.6000	10.9000	73.4000	4.4700	30.3000	22.6000	7.7400	4.1200
D-gluconate	635.0000	3.2800	448.0000	626.0000	243.0000	186.0000	147.0000	78.8000	75.7000	95.6000	77.2000	82.0000
D-glucosamine-1-phosphate	7.8600	5.1200	8.5900	7.8800	5.1300	7.5300	3.5400	1.4000	3.6700	3.5100	2.8300	1.3100
D-glucosamine-6-phosphate	5.2500	2.1200	2.1400	5.8600	6.2800	3.5300	0.3550	0.4200	1.2400	2.3400	0.4250	1.6300
D-Glyceraldehyde 3-phosphate	55.5000	59.6000	35.1000	45.3000	51.6000	44.1000	13.1000	10.9000	11.8000	19.3000	23.2000	32.7000
dGMP	15.4000	21.0000	9.9200	4.6800	15.6000	3.9400	18.4000	17.0000	22.5000	14.6000	6.2800	4.4100
dGTP	20.6000	10.9000	35.3000	19.3000	46.3000	43.7000	5.5000	14.9000	15.1000	22.6000	51.6000	4.1200
dihydroorotate	463.0000	197.0000	907.0000	116.0000	197.0000	186.0000	1080.0000	142.0000	341.0000	611.0000	168.0000	137.0000
dihydroxy-acetone-phosphate	679.0000	639.0000	570.0000	799.0000	672.0000	470.0000	183.0000	280.0000	167.0000	170.0000	206.0000	234.0000
Diiodothyronine	0.3550	6.9900	4.2400	2.3400	1.4100	1.3100	2.6200	4.2400	4.2900	2.9300	3.1300	0.5300
dimethylglycine	36200.0000	38800.0000	39800.0000	37700.0000	36000.0000	36300.0000	35900.0000	36400.0000	36000.0000	31300.0000	29700.0000	36400.0000
DL-Pipecolic acid	7360.0000	6050.0000	5320.0000	7710.0000	5520.0000	5870.0000	3180.0000	3660.0000	4290.0000	2640.0000	3200.0000	3620.0000
D-sedoheptulose-1-7-phosphate	1510.0000	601.0000	812.0000	1180.0000	578.0000	601.0000	234.0000	324.0000	345.0000	240.0000	199.0000	262.0000
dTDP	3.0900	3.2800	3.5300	9.6200	3.4700	3.2800	5.5000	4.4700	4.5500	6.8000	7.7400	4.1200
dTMP	4.7300	2.8000	2.8400	0.3510	1.4100	2.6300	0.7870	0.6360	2.1400	2.9300	9.3900	7.0700
dTTP	3.0900	3.2800	3.5300	2.8900	3.4700	10.9000	5.5000	4.4700	4.5500	6.8000	7.7400	4.1200
dUMP	20.6000	32.7000	11.8000	28.8000	11.6000	21.9000	18.3000	29.8000	45.4000	22.6000	77.2000	27.5000
dUTP	3.0900	3.2800	3.5300	2.8900	3.4700	3.2800	5.5000	4.4700	4.5500	6.8000	51.6000	4.1200
ethanolamine	2370.0000	2400.0000	2610.0000	2490.0000	2090.0000	2170.0000	2330.0000	1900.0000	2050.0000	1840.0000	1700.0000	1850.0000
FAD	907.0000	739.0000	608.0000	729.0000	540.0000	711.0000	202.0000	277.0000	341.0000	205.0000	191.0000	514.0000
Farnesyl pyrophosphate	10.3000	10.9000	23.6000	9.6200	3.4700	3.2800	36.7000	29.8000	15.1000	6.8000	25.8000	13.7000
Flavone	228.0000	104.0000	122.0000	176.0000	185.0000	111.0000	265.0000	300.0000	397.0000	167.0000	336.0000	186.0000
FMN	3.0900	10.9000	3.5300	2.8900	11.6000	3.2800	5.5000	14.9000	4.5500	6.8000	7.7400	4.1200
folate	2.3700	9.7900	2.8400	4.6800	4.2400	2.6300	2.6200	2.1200	8.5900	0.8790	0.9410	5.2900
Fructose 1_6-bisphosphate	1250.0000	670.0000	1470.0000	2060.0000	1700.0000	1210.0000	833.0000	940.0000	977.0000	886.0000	915.0000	842.0000
fructose-6-phosphate	86.7000	44.6000	45.4000	62.6000	103.0000	57.5000	42.0000	32.7000	23.6000	28.8000	21.6000	54.6000
fumarate	1680.0000	1930.0000	1680.0000	1940.0000	2300.0000	1510.0000	452.0000	601.0000	497.0000	347.0000	272.0000	726.0000
GDP	30.8000	3.2800	3.5300	2.8900	11.6000	3.2800	5.5000	44.6000	4.5500	22.6000	25.8000	4.1200
Geranyl-PP	30.8000	3.2800	3.5300	38.5000	57.8000	3.2800	36.7000	14.9000	60.7000	45.3000	7.7400	13.7000
glucono-D-lactone	10.3000	10.9000	11.8000	28.8000	46.3000	32.7000	18.3000	4.4700	30.3000	45.3000	28.9000	27.5000
glucosamine	23.7000	70.0000	78.0000	53.8000	45.4000	25.0000	17.7000	16.6000	12.9000	9.9000	6.7500	7.0700
glucose-1-phosphate	1380.0000	1360.0000	1440.0000	1830.0000	2190.0000	1750.0000	762.0000	777.0000	165.0000	96.5000	391.0000	320.0000
glucose-6-phosphate	72.0000	43.7000	118.0000	309.0000	81.0000	54.6000	23.4000	29.8000	15.7000	67.8000	23.2000	13.7000
glutamate	5870.0000	12800.0000	11200.0000	6040.0000	9690.0000	9300.0000	11100.0000	14400.0000	14300.0000	9130.0000	8420.0000	15500.0000
glutamine	1600.0000	2800.0000	2190.0000	1160.0000	2620.0000	1190.0000	2920.0000	1780.0000	2130.0000	1250.0000	1680.0000	1980.0000
glutathione	6310.0000	4020.0000	3700.0000	7970.0000	3430.0000	3600.0000	499.0000	1150.0000	1200.0000	411.0000	339.0000	2330.0000
glutathione disulfide	184.0000	134.0000	116.0000	179.0000	147.0000	126.0000	28.9000	65.9000	42.9000	20.5000	6.2800	108.0000
glutathione disulfide-1	553.0000	381.0000	589.0000	311.0000	604.0000	796.0000	1100.0000	1400.0000	1240.0000	431.0000	567.0000	2370.0000
glycerate	41.2000	43.7000	141.0000	28.8000	46.3000	43.7000	30.0000	34.4000	75.7000	23.2000	27.2000	27.5000
Glyceric acid 1_3-biphosphate	494.0000	379.0000	333.0000	431.0000	747.0000	508.0000	196.0000	405.0000	82.5000	212.0000	220.0000	164.0000
Glycerophosphocholine	33100.0000	35300.0000	27800.0000	29400.0000	32700.0000	31100.0000	30000.0000	31300.0000	31200.0000	23700.0000	23400.0000	30300.0000
glycine	33.1000	15.4000	11.3000	51.5000	21.3000	17.2000	18.4000	12.7000	10.7000	8.7700	12.6000	7.0700
glycolate	351.0000	431.0000	506.0000	448.0000	548.0000	555.0000	128.0000	89.4000	30.3000	67.8000	129.0000	96.0000
glyoxylate	257.0000	295.0000	200.0000	174.0000	281.0000	240.0000	21.5000	68.4000	116.0000	70.0000	55.8000	33.7000
GMP	4290.0000	2430.0000	2380.0000	5330.0000	2620.0000	2730.0000	228.0000	861.0000	1180.0000	126.0000	104.0000	1510.0000
GTP	10.3000	3.2800	35.3000	28.8000	23.2000	3.2800	54.9000	29.8000	45.4000	6.8000	7.7400	4.1200
Guanidoacetic acid	453.0000	267.0000	426.0000	465.0000	377.0000	375.0000	624.0000	626.0000	591.0000	884.0000	284.0000	2220.0000
guanine	13.6000	34.9000	36.8000	5.8500	42.4000	19.8000	18.4000	18.0000	40.8000	76.1000	51.8000	24.8000
guanosine	34.8000	23.8000	42.4000	17.6000	25.5000	34.2000	152.0000	48.7000	52.5000	55.7000	150.0000	54.9000
Guanosine diphosphate	10.3000	3.2800	3.5300	2.8900	3.4700	3.2800	5.5000	4.4700	4.5500	6.8000	7.7400	13.7000
hexose-phosphate	1130.0000	923.0000	294.0000	1460.0000	498.0000	356.0000	39.2000	12.9000	91.0000	45.3000	77.2000	64.8000
histidine	8010.0000	8000.0000	6920.0000	7430.0000	6500.0000	7530.0000	6260.0000	7170.0000	0.6440	7900.0000	9200.0000	6210.0000
histidinol	19.0000	15.4000	5.6700	9.9500	7.0700	13.2000	19.7000	6.3500	12.9000	8.7700	25.1000	12.4000
homocysteic acid	3.0900	21.9000	11.8000	19.3000	11.6000	21.9000	36.7000	29.8000	15.1000	22.6000	25.8000	13.7000
homocysteine	36.7000	5.6100	18.5000	68.5000	22.0000	64.4000	7.8600	6.3500	6.4300	20.5000	12.6000	10.6000
homoserine	1910.0000	1590.0000	1810.0000	2850.0000	1880.0000	2260.0000	1330.0000	2050.0000	1790.0000	2030.0000	1430.0000	2000.0000
Hydroxyisocaproic acid	3.0900	3.2800	3.5300	2.8900	23.2000	3.2800	1.3200	1.4700	1.5500	1.3200	2.7400	1.7200
Hydroxyphenylacetic acid	51.4000	164.0000	35.3000	48.1000	81.0000	21.9000	91.6000	59.6000	91.0000	113.0000	84.0000	120.0000
hydroxyphenylpyruvate	51.4000	3.2800	3.5300	48.1000	34.7000	54.6000	73.4000	89.4000	45.4000	45.3000	64.4000	27.5000
hydroxyproline	60.0000	6.7500	31.5000	0.3510	360.0000	0.3950	181.0000	78.5000	23.6000	17.6000	18.8000	347.0000
hypoxanthine	45200.0000	49100.0000	49200.0000	59600.0000	58000.0000	67300.0000	18300.0000	30200.0000	25800.0000	23400.0000	23800.0000	45600.0000
IDP	10.3000	54.6000	3.5300	19.3000	11.6000	3.2800	18.3000	14.9000	30.3000	22.6000	25.8000	13.7000
Imidazole	68.6000	64.3000	44.6000	36.2000	51.0000	37.4000	73.4000	38.2000	92.3000	99.7000	146.0000	52.9000
Imidazoleacetic acid	232.0000	417.0000	95.6000	49.2000	243.0000	175.0000	704.0000	146.0000	79.5000	564.0000	698.0000	239.0000
IMP	11100.0000	8000.0000	8910.0000	8670.0000	9460.0000	9500.0000	2480.0000	3000.0000	2850.0000	1270.0000	861.0000	5490.0000
indole	69.8000	16.1000	34.8000	59.7000	47.6000	39.4000	152.0000	27.7000	38.7000	67.3000	45.6000	44.1000
Indole-3-carboxylic acid	123.0000	92.9000	118.0000	145.0000	440.0000	246.0000	421.0000	96.8000	75.7000	543.0000	337.0000	137.0000
Indoleacrylic acid	6530.0000	11600.0000	847.0000	6870.0000	4890.0000	9530.0000	15400.0000	2350.0000	3330.0000	18900.0000	19800.0000	7610.0000
inosine	17400.0000	31800.0000	16800.0000	19900.0000	15300.0000	17400.0000	6860.0000	8180.0000	8530.0000	7800.0000	6470.0000	14300.0000
isocitrate	165.0000	89.4000	182.0000	141.0000	77.2000	68.6000	56.6000	66.0000	43.6000	86.6000	64.3000	32.8000
Kynurenic acid	226.0000	76.4000	413.0000	472.0000	278.0000	267.0000	367.0000	313.0000	364.0000	208.0000	239.0000	304.0000
Kynurenine	4.7300	10.5000	2.8400	7.0300	2.8300	6.5700	7.8600	6.3500	6.4300	5.8600	12.6000	10.6000
L-2-Hydroxyglutaric acid	3220.0000	2570.0000	2080.0000	3120.0000	2600.0000	2770.0000	1050.0000	879.0000	1520.0000	1030.0000	1160.0000	1740.0000
L-Acetylcarnitine	65300.0000	70400.0000	63800.0000	64600.0000	66600.0000	54900.0000	124000.0000	98300.0000	90700.0000	132000.0000	141000.0000	70000.0000
lactate	519.0000	646.0000	1330.0000	654.0000	789.0000	535.0000	2610.0000	1720.0000	1420.0000	2110.0000	1460.0000	2200.0000
L-arginino-succinate	15.4000	15.4000	5.6700	5.2700	22.7000	6.5700	78.6000	59.3000	19.3000	26.3000	25.1000	26.6000
leucine-isoleucine	18300.0000	16700.0000	14300.0000	19500.0000	11700.0000	14900.0000	16000.0000	20800.0000	19800.0000	22900.0000	19900.0000	46300.0000
lipoate	3.0900	10.9000	11.8000	2.8900	3.4700	3.2800	5.5000	4.4700	4.5500	22.6000	11.8000	4.1200
lysine	5.9100	6.9900	9.9200	2.3400	21.3000	6.5700	11.8000	5.3000	6.4300	24.9000	15.7000	8.8500
malate	12700.0000	11600.0000	8960.0000	14900.0000	9640.0000	9810.0000	2490.0000	4810.0000	3380.0000	3510.0000	5870.0000	3390.0000
Maleic acid	355.0000	273.0000	1520.0000	540.0000	475.0000	786.0000	1960.0000	946.0000	637.0000	2650.0000	1750.0000	1240.0000
malonyl-CoA	0.3550	0.4200	0.4250	0.3510	0.4250	0.3950	0.7870	0.6360	2.1400	0.8790	0.9410	1.7600
methionine	1690.0000	1300.0000	946.0000	1260.0000	1310.0000	1870.0000	955.0000	2090.0000	2240.0000	1370.0000	932.0000	2500.0000
Methionine sulfoxide	388.0000	304.0000	312.0000	338.0000	401.0000	288.0000	44.7000	59.3000	165.0000	155.0000	45.6000	246.0000
Methylcysteine	361.0000	447.0000	430.0000	300.0000	307.0000	455.0000	173.0000	551.0000	184.0000	404.0000	143.0000	351.0000
Methylmalonic acid	2490.0000	4450.0000	4740.0000	2880.0000	3700.0000	4030.0000	5310.0000	3020.0000	2940.0000	5550.0000	6120.0000	3860.0000
myo-inositol	1530.0000	2250.0000	2490.0000	2380.0000	681.0000	366.0000	1930.0000	2630.0000	1210.0000	2690.0000	2050.0000	2290.0000
N6-Acetyl-L-lysine	425.0000	642.0000	2180.0000	1040.0000	2200.0000	2140.0000	1590.0000	1740.0000	1900.0000	1370.0000	1090.0000	1960.0000
N-acetyl-glucosamine-1-phosphate	1760.0000	1400.0000	1050.0000	1540.0000	1470.0000	1200.0000	110.0000	431.0000	243.0000	136.0000	77.2000	256.0000
N-acetyl-glutamate	153.0000	155.0000	130.0000	141.0000	161.0000	151.0000	110.0000	105.0000	32.3000	55.7000	23.5000	177.0000
N-acetyl-glutamine	1100.0000	1290.0000	1160.0000	1290.0000	1230.0000	1140.0000	0.7870	772.0000	803.0000	619.0000	717.0000	1080.0000
N-Acetyl-L-alanine	7710.0000	6800.0000	7120.0000	8050.0000	8160.0000	7670.0000	4100.0000	5680.0000	4920.0000	4700.0000	4900.0000	5950.0000
N-Acetylornithine	467.0000	183.0000	366.0000	416.0000	382.0000	497.0000	171.0000	0.6360	131.0000	148.0000	34.5000	261.0000
N-Acetylputrescine	46.1000	59.7000	61.9000	93.0000	108.0000	104.0000	55.1000	50.8000	37.6000	129.0000	93.9000	90.9000
NAD+	0.3550	9.7900	15.6000	7.0300	12.7000	5.2700	10.5000	4.2400	4.2900	2.9300	6.2800	19.4000
NADH	1.1800	0.4200	4.2400	2.3400	2.8300	2.6300	2.6200	2.1200	2.1400	2.9300	6.2800	0.5300
NADP+	9.4700	16.8000	5.6700	7.0300	7.0700	3.9400	18.4000	6.3500	12.9000	20.5000	3.1300	10.6000
NADPH	4.7300	7.7000	5.6700	14.7000	8.4900	6.5700	10.5000	0.6360	15.0000	17.6000	34.5000	10.6000
N-carbamoyl-L-aspartate	27.2000	26.6000	21.3000	41.0000	28.3000	32.9000	5.2500	6.3500	2.1400	14.6000	25.1000	19.4000
Ng_NG-dimethyl-L-arginine	5440.0000	4920.0000	5320.0000	6870.0000	5470.0000	7200.0000	3220.0000	3580.0000	3120.0000	3240.0000	2190.0000	4630.0000
nicotinamide	24000.0000	23800.0000	26600.0000	29100.0000	26000.0000	28300.0000	16400.0000	17900.0000	19600.0000	18100.0000	18500.0000	25900.0000
Nicotinamide ribotide	29.5000	23.8000	24.1000	22.8000	19.9000	21.1000	43.4000	53.0000	51.5000	35.2000	56.5000	56.6000
nicotinate	3.0900	76.4000	3.5300	77.1000	7580.0000	3.2800	17800.0000	4.4700	198.0000	6.8000	17800.0000	4.1200
O-acetyl-L-serine	43.8000	14.0000	21.3000	26.9000	29.7000	44.2000	65.5000	26.6000	67.7000	130.0000	59.6000	54.7000
octulose-1_8-bisphosphate (OBP)	277.0000	470.0000	576.0000	347.0000	358.0000	208.0000	36.0000	14.6000	33.4000	83.9000	95.6000	74.7000
octulose-monophosphate (O8P-O1P)	308.0000	262.0000	94.2000	761.0000	209.0000	76.4000	88.3000	36.7000	69.1000	113.0000	87.8000	29.3000
OMP	144.0000	98.4000	94.2000	48.1000	46.3000	164.0000	54.9000	239.0000	136.0000	249.0000	103.0000	151.0000
ornithine	679.0000	273.0000	787.0000	429.0000	0.4250	396.0000	2000.0000	1140.0000	1460.0000	0.8790	1320.0000	661.0000
orotate	689.0000	432.0000	212.0000	424.0000	116.0000	354.0000	2530.0000	507.0000	471.0000	678.0000	362.0000	454.0000
oxaloacetate	843.0000	983.0000	1610.0000	1990.0000	2550.0000	1460.0000	478.0000	831.0000	753.0000	592.0000	735.0000	950.0000
p-aminobenzoate	41.2000	43.7000	3.5300	28.8000	23.2000	21.9000	54.9000	14.9000	15.1000	136.0000	7.7400	13.7000
pantothenate	360.0000	426.0000	565.0000	424.0000	394.0000	338.0000	330.0000	552.0000	501.0000	249.0000	258.0000	425.0000
phenylalanine	5050.0000	4940.0000	4590.0000	6860.0000	3660.0000	5350.0000	3520.0000	4160.0000	3970.0000	5130.0000	4600.0000	10600.0000
Phenyllactic acid	10.3000	65.6000	11.8000	57.8000	11.6000	54.6000	36.7000	29.8000	4.5500	6.8000	25.8000	54.9000
Phenylpropiolic acid	391.0000	415.0000	666.0000	438.0000	220.0000	131.0000	3240.0000	1100.0000	812.0000	588.0000	1200.0000	563.0000
phenylpyruvate	206.0000	197.0000	576.0000	337.0000	174.0000	339.0000	110.0000	104.0000	121.0000	227.0000	103.0000	200.0000
phosphoenolpyruvate	183.0000	219.0000	341.0000	204.0000	284.0000	169.0000	196.0000	65.6000	189.0000	126.0000	127.0000	175.0000
Phosphorylcholine	67000.0000	61900.0000	64100.0000	70700.0000	62400.0000	61000.0000	60000.0000	68800.0000	72000.0000	50600.0000	48300.0000	56600.0000
p-hydroxybenzoate	8220.0000	11900.0000	4520.0000	13200.0000	5740.0000	17100.0000	10400.0000	13900.0000	17300.0000	12900.0000	13900.0000	12100.0000
prephenate	3.0900	3.2800	3.5300	9.6200	3.4700	3.2800	5.5000	29.8000	4.5500	6.8000	25.8000	4.1200
proline	14600.0000	14100.0000	14200.0000	13800.0000	13700.0000	15300.0000	8050.0000	14000.0000	13700.0000	13500.0000	13600.0000	13600.0000
propionyl-CoA	1.1800	1.4000	1.4200	2.3400	8.4900	5.2700	0.7870	2.1200	0.6440	0.8790	0.9410	1.7600
purine	54.4000	7.6800	14.2000	43.9000	26.9000	27.6000	18.4000	29.8000	7.5200	35.2000	32.9000	34.5000
Pyridoxamine	2.3700	1.4000	1.4200	2.3400	1.4100	1.3100	0.7870	4.2400	4.2900	14.6000	3.1300	3.5300
pyridoxine	15.4000	7.7000	9.9300	15.3000	9.9200	14.5000	21.0000	50.8000	23.6000	20.5000	69.0000	19.4000
Pyroglutamic acid	103.0000	120.0000	112.0000	72.3000	104.0000	120.0000	138.0000	209.0000	75.7000	227.0000	245.0000	96.2000
Pyrophosphate	3550.0000	3840.0000	4800.0000	2800.0000	3240.0000	3530.0000	6310.0000	5670.0000	4990.0000	8080.0000	8400.0000	4830.0000
pyruvate	633.0000	387.0000	318.0000	543.0000	232.0000	563.0000	129.0000	497.0000	317.0000	106.0000	133.0000	224.0000
quinolinate	2490.0000	2530.0000	3990.0000	2320.0000	2130.0000	3190.0000	4920.0000	4420.0000	6290.0000	5010.0000	4550.0000	2920.0000
riboflavin	0.3550	1.4000	1.4200	0.3510	2.8300	0.3950	2.6200	4.2400	0.6440	0.8790	6.2800	0.5300
ribose-phosphate	2750.0000	2250.0000	1370.0000	4580.0000	1510.0000	1910.0000	147.0000	372.0000	340.0000	45.3000	51.6000	197.0000
S-adenosyl-L-homoCysteine	517.0000	392.0000	222.0000	450.0000	788.0000	785.0000	306.0000	277.0000	501.0000	0.8790	204.0000	566.0000
S-adenosyl-L-methionine	46.9000	39.9000	65.9000	30.4000	28.3000	122.0000	171.0000	112.0000	242.0000	23.4000	37.7000	122.0000
S-Adenosylmethioninamine	4.7300	4.1900	1.4200	1.1700	1.4100	2.6300	2.6200	4.2400	2.1400	2.9300	6.2800	5.2900
sarcosine	329.0000	260.0000	338.0000	746.0000	776.0000	424.0000	0.7870	975.0000	0.6440	1120.0000	705.0000	1290.0000
Sedoheptulose 1_7-bisphosphate (SBP)	536.0000	448.0000	424.0000	309.0000	440.0000	448.0000	33.6000	81.3000	12.1000	71.3000	57.8000	53.8000
serine	141.0000	0.4200	88.2000	30.2000	44.2000	85.8000	28.9000	26.6000	28.0000	0.8790	39.4000	4430.0000
shikimate	536.0000	557.0000	530.0000	631.0000	695.0000	612.0000	51.9000	90.3000	70.1000	164.0000	54.5000	63.0000
Shikimate 3-phosphate	7490.0000	7170.0000	10800.0000	6790.0000	8370.0000	9580.0000	10900.0000	12000.0000	10700.0000	9930.0000	9330.0000	8380.0000
sn-glycerol-3-phosphate	7070.0000	4220.0000	4740.0000	8460.0000	5220.0000	4300.0000	2110.0000	3800.0000	3450.0000	1310.0000	1650.0000	3120.0000
spermidine	36.2000	18.3000	29.1000	19.9000	12.7000	5.2700	13.1000	48.7000	34.4000	64.4000	69.0000	10.6000
spermine	5.9200	6.2900	7.0800	3.5100	13.5000	6.5700	24.9000	25.4000	8.5900	23.4000	15.7000	30.1000
S-ribosyl-L-homocysteine	0.3550	5.6000	2.8400	3.5100	1.4100	2.6300	5.2500	6.3500	2.1400	8.7700	6.2800	3.5300
succinate	4280.0000	4780.0000	3980.0000	6020.0000	5350.0000	5320.0000	2360.0000	4330.0000	4320.0000	3230.0000	3930.0000	4030.0000
succinyl-CoA	10.5000	6.3500	8.5900	5.8600	6.5500	3.5300	3.1000	3.1900	1.4200	3.5100	4.4900	2.6300
succinyl-CoA-methylmalonyl-CoA	3.0900	10.9000	3.5300	19.3000	3.4700	3.2800	5.5000	4.4700	15.1000	6.8000	7.7400	4.1200
sucrose	504.0000	961.0000	742.0000	915.0000	798.0000	918.0000	1740.0000	1430.0000	1390.0000	1450.0000	1310.0000	988.0000
taurine	610000.0000	611000.0000	644000.0000	576000.0000	637000.0000	612000.0000	658000.0000	676000.0000	695000.0000	729000.0000	715000.0000	670000.0000
Taurodeoxycholic acid	61.7000	43.7000	47.1000	77.1000	69.5000	65.6000	36.7000	14.9000	60.7000	45.3000	77.2000	137.0000
thiamine	5410.0000	5720.0000	4760.0000	6810.0000	5130.0000	5990.0000	2140.0000	3290.0000	2500.0000	2590.0000	2260.0000	4300.0000
Thiamine monophosphate	31.9000	40.5000	35.4000	53.8000	15.6000	26.3000	7.8600	23.3000	12.9000	5.8600	28.2000	14.1000
Thiamine pyrophosphate	72.0000	54.6000	11.8000	28.8000	46.3000	65.6000	18.3000	44.6000	15.1000	45.3000	7.7400	41.1000
threonine	1380.0000	1360.0000	2710.0000	1460.0000	2290.0000	1990.0000	0.7870	0.6360	1330.0000	1310.0000	1140.0000	3270.0000
thymidine	51.4000	3.2800	35.3000	19.3000	23.2000	10.9000	128.0000	14.9000	15.1000	67.8000	51.6000	13.7000
thymine	6260.0000	7180.0000	6870.0000	7750.0000	6730.0000	10400.0000	4240.0000	5480.0000	6400.0000	6810.0000	4050.0000	8190.0000
trehalose-6-Phosphate	33.1000	21.9000	23.6000	49.6000	43.5000	21.9000	8.3200	4.8800	30.3000	5.3200	7.7400	3.7200
tryptophan	5060.0000	4940.0000	4440.0000	5210.0000	4730.0000	4300.0000	5180.0000	6010.0000	5790.0000	4950.0000	4870.0000	5640.0000
tyrosine	484.0000	444.0000	289.0000	335.0000	370.0000	297.0000	292.0000	503.0000	416.0000	484.0000	491.0000	1120.0000
UDP	51.4000	32.7000	23.6000	28.8000	11.6000	10.9000	36.7000	14.9000	15.1000	6.8000	25.8000	41.1000
UDP-D-glucose	2430.0000	1780.0000	1390.0000	2380.0000	1800.0000	1570.0000	567.0000	1180.0000	1110.0000	633.0000	827.0000	1370.0000
UDP-D-glucuronate	318.0000	164.0000	259.0000	452.0000	255.0000	361.0000	18.3000	74.4000	30.3000	6.8000	77.2000	261.0000
UDP-N-acetyl-glucosamine	6130.0000	4360.0000	4340.0000	5940.0000	4560.0000	4220.0000	1630.0000	1940.0000	2020.0000	1610.0000	1290.0000	3380.0000
UMP	913.0000	735.0000	749.0000	1070.0000	753.0000	630.0000	294.0000	577.0000	667.0000	211.0000	166.0000	689.0000
uracil	20.6000	21.9000	23.6000	9.6200	23.2000	43.7000	36.7000	29.8000	15.1000	45.3000	51.6000	54.9000
Urea	1880.0000	4900.0000	2340.0000	3640.0000	2230.0000	4190.0000	7430.0000	5240.0000	8240.0000	4260.0000	11200.0000	5160.0000
Uric acid	2560.0000	1290.0000	1380.0000	2140.0000	1010.0000	1020.0000	128.0000	529.0000	409.0000	136.0000	77.2000	699.0000
uridine	956.0000	885.0000	553.0000	915.0000	833.0000	1040.0000	458.0000	641.0000	561.0000	498.0000	772.0000	783.0000
UTP	3.0900	3.2800	3.5300	2.8900	3.4700	3.2800	5.5000	29.8000	4.5500	6.8000	25.8000	54.9000
valine	728.0000	756.0000	664.0000	781.0000	691.0000	777.0000	141.0000	316.0000	219.0000	294.0000	173.0000	641.0000
xanthine	59300.0000	87800.0000	82200.0000	78400.0000	89500.0000	102000.0000	27300.0000	37200.0000	25200.0000	40500.0000	37800.0000	64500.0000
xanthosine	936.0000	1350.0000	436.0000	886.0000	1010.0000	601.0000	110.0000	328.0000	198.0000	67.8000	103.0000	384.0000
Xanthurenic acid	56.6000	153.0000	159.0000	145.0000	81.0000	197.0000	165.0000	74.4000	243.0000	90.6000	310.0000	124.0000
Xanthylic acid	3.5400	2.8000	4.2400	2.3400	1.4100	2.6300	5.2500	6.3500	0.6440	5.8600	28.2000	1.7600
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	pubchem_id	inchi_key	kegg_id	other_id	other_id_type	ri	ri_type	moverz_quant	
1-Methyladenosine									
1-Methyl-Histidine									
1-methylnicotinamide									
2,3-dihydroxybenzoic acid									
2,3-Diphosphoglyceric acid									
2-Aminooctanoic acid									
2-dehydro-D-gluconate									
2-deoxyglucose-6-phosphate									
2-Hydroxy-2-methylbutanedioic acid									
2-Isopropylmalic acid									
2-Ketohexanoic acid									
2-oxo-4-methylthiobutanoate									
2-oxobutanoate									
3-hydroxy-3-methylglutaryl-CoA									
3-hydroxybutyryl-CoA									
3-methylphenylacetic acid									
3-Methylthiopropionate									
3-phosphoglycerate									
3-phospho-serine									
4-aminobutyrate									
4-Pyridoxic acid									
5-methoxytryptophan									
5-Methyl-tetrahydrofolate									
5'-Methylthioadenosine									
5-phosphoribosyl-1-pyrophosphate									
6-phospho-D-gluconate									
6-phospho-D-glucono-1,5-lactone									
7,8-dihydrofolate									
7-methylguanosine									
acadesine									
acetoacetate									
acetoacetyl-CoA									
acetyl-CoA									
Acetyllysine									
acetylphosphate									
aconitate									
adenine									
adenosine									
Adenosine phosphosulfate									
ADP									
ADP-D-glucose									
a-ketoglutarate									
alanine									
allantoate									
allantoin									
Alpha-ketoisovaleric acid									
Aminoadipic acid									
aminoimidazole carboxamide riboNucleotides									
AMP									
anthranilate									
arginine									
Ascorbic acid									
asparagine									
aspartate									
ATP									
Atrolactic acid									
betaine									
betaine aldehyde									
Beta-N-Acetylglucosamine									
biotin									
butyryl-CoA									
Carbamoyl phosphate									
carnitine									
CDP									
CDP-choline									
CDP-ethanolamine									
Cellobiose									
Cholesterol sulfate									
Cholic acid									
choline									
Citraconic acid									
citrate									
Citric acid									
citrulline									
CMP									
coenzyme A									
creatine									
creatinine									
CTP									
Cyclic AMP									
cyclic bis(3->5) dimeric GMP									
cystathionine									
cysteine									
Cystine									
cytidine									
cytosine									
dAMP									
dATP									
dCDP									
dCMP									
dCTP									
deoxyadenosine									
Deoxycholic acid									
deoxyguanosine									
deoxyinosine									
Deoxyribose 5-phosphate									
deoxyuridine									
dephospho-CoA									
D-erythrose-4-phosphate									
dGDP									
D-glucarate									
D-gluconate									
D-glucosamine-1-phosphate									
D-glucosamine-6-phosphate									
D-Glyceraldehyde 3-phosphate									
dGMP									
dGTP									
dihydroorotate									
dihydroxy-acetone-phosphate									
Diiodothyronine									
dimethylglycine									
DL-Pipecolic acid									
D-sedoheptulose-1-7-phosphate									
dTDP									
dTMP									
dTTP									
dUMP									
dUTP									
ethanolamine									
FAD									
Farnesyl pyrophosphate									
Flavone									
FMN									
folate									
Fructose 1,6-bisphosphate									
fructose-6-phosphate									
fumarate									
GDP									
Geranyl-PP									
glucono-D-lactone									
glucosamine									
glucose-1-phosphate									
glucose-6-phosphate									
glutamate									
glutamine									
glutathione									
glutathione disulfide									
glutathione disulfide-1									
glycerate									
Glyceric acid 1,3-biphosphate									
Glycerophosphocholine									
glycine									
glycolate									
glyoxylate									
GMP									
GTP									
Guanidoacetic acid									
guanine									
guanosine									
Guanosine diphosphate									
hexose-phosphate									
histidine									
histidinol									
homocysteic acid									
homocysteine									
homoserine									
Hydroxyisocaproic acid									
Hydroxyphenylacetic acid									
hydroxyphenylpyruvate									
hydroxyproline									
hypoxanthine									
IDP									
Imidazole									
Imidazoleacetic acid									
IMP									
indole									
Indole-3-carboxylic acid									
Indoleacrylic acid									
inosine									
isocitrate									
Kynurenic acid									
Kynurenine									
L-2-Hydroxyglutaric acid									
L-Acetylcarnitine									
lactate									
L-arginino-succinate									
leucine-isoleucine									
lipoate									
lysine									
malate									
Maleic acid									
malonyl-CoA									
methionine									
Methionine sulfoxide									
Methylcysteine									
Methylmalonic acid									
myo-inositol									
N6-Acetyl-L-lysine									
N-acetyl-glucosamine-1-phosphate									
N-acetyl-glutamate									
N-acetyl-glutamine									
N-Acetyl-L-alanine									
N-Acetylornithine									
N-Acetylputrescine									
NAD+									
NADH									
NADP+									
NADPH									
N-carbamoyl-L-aspartate									
Ng,NG-dimethyl-L-arginine									
nicotinamide									
Nicotinamide ribotide									
nicotinate									
O-acetyl-L-serine									
octulose-1,8-bisphosphate (OBP)									
octulose-monophosphate (O8P-O1P)									
OMP									
ornithine									
orotate									
oxaloacetate									
p-aminobenzoate									
pantothenate									
phenylalanine									
Phenyllactic acid									
Phenylpropiolic acid									
phenylpyruvate									
phosphoenolpyruvate									
Phosphorylcholine									
p-hydroxybenzoate									
prephenate									
proline									
propionyl-CoA									
purine									
Pyridoxamine									
pyridoxine									
Pyroglutamic acid									
Pyrophosphate									
pyruvate									
quinolinate									
riboflavin									
ribose-phosphate									
S-adenosyl-L-homoCysteine									
S-adenosyl-L-methionine									
S-Adenosylmethioninamine									
sarcosine									
Sedoheptulose 1,7-bisphosphate (SBP)									
serine									
shikimate									
Shikimate 3-phosphate									
sn-glycerol-3-phosphate									
spermidine									
spermine									
S-ribosyl-L-homocysteine									
succinate									
succinyl-CoA									
succinyl-CoA-methylmalonyl-CoA									
sucrose									
taurine									
Taurodeoxycholic acid									
thiamine									
Thiamine monophosphate									
Thiamine pyrophosphate									
threonine									
thymidine									
thymine									
trehalose-6-Phosphate									
tryptophan									
tyrosine									
UDP									
UDP-D-glucose									
UDP-D-glucuronate									
UDP-N-acetyl-glucosamine									
UMP									
uracil									
Urea									
Uric acid									
uridine									
UTP									
valine									
xanthine									
xanthosine									
Xanthurenic acid									
Xanthylic acid									
METABOLITES_END
#END