#METABOLOMICS WORKBENCH micaelaroy_20211228_052412_mwtab.txt DATATRACK_ID:3012 STUDY_ID:ST002036 ANALYSIS_ID:AN003312 PROJECT_ID:PR001288
VERSION             	1
CREATED_ON             	January 3, 2022, 8:00 am
#PROJECT
PR:PROJECT_TITLE                 	Irradiation causes alterations of polyamine, purine and sulfur metabolism in red
PR:PROJECT_TITLE                 	blood cells and multiple organs
PR:PROJECT_SUMMARY               	Investigating the metabolic effects of radiation is critical to understand the
PR:PROJECT_SUMMARY               	impact of radiotherapy (e.g., for bone marrow irradiation prior to hematopoietic
PR:PROJECT_SUMMARY               	stem cell transplantation in the clinic or in laboratory studies), space travel,
PR:PROJECT_SUMMARY               	and exposure to environmental radiation. In patients undergoing hemopoietic stem
PR:PROJECT_SUMMARY               	cell transplantation, iron overload is a common risk factor for poor outcomes.
PR:PROJECT_SUMMARY               	Previous studies assert that both irradiation and iron independently modulate
PR:PROJECT_SUMMARY               	tryptophan and indole metabolism of the microbiome, which may in turn impact
PR:PROJECT_SUMMARY               	host immune response. However, no studies have interrogated the multi-organ
PR:PROJECT_SUMMARY               	effects of these treatments concurrently. Herein, we use a model that
PR:PROJECT_SUMMARY               	recapitulate transfusional iron overload, a condition often observed in
PR:PROJECT_SUMMARY               	chronically transfused patients with thalassemia, sickle cell disease, or
PR:PROJECT_SUMMARY               	myelodysplastic syndrome. We applied an omics approach to investigate the impact
PR:PROJECT_SUMMARY               	of both iron load and irradiation on the host metabolome. Our results revealed
PR:PROJECT_SUMMARY               	dose-dependent effects of irradiation in red blood cells (RBC), plasma, spleen,
PR:PROJECT_SUMMARY               	and liver energy and redox metabolism. Increases in polyamines and purine
PR:PROJECT_SUMMARY               	salvage metabolites were observed in organs with high oxygen consumption
PR:PROJECT_SUMMARY               	including the heart, kidney, and brain. Irradiation also impacted the metabolism
PR:PROJECT_SUMMARY               	of the duodenum, colon, and stool, suggesting a potential effect on the
PR:PROJECT_SUMMARY               	microbiome. Iron infusion affected the respose to radiation in the organs and
PR:PROJECT_SUMMARY               	blood, especially in RBC polyamine metabolism and spleen antioxidant metabolism,
PR:PROJECT_SUMMARY               	and affected glucose, sulfur (especially methionine and glutathione systems) and
PR:PROJECT_SUMMARY               	tryptophan metabolism in the liver, stool, and brain. Together, the results
PR:PROJECT_SUMMARY               	suggest that radiation impacts metabolism on a multi-organ level with a
PR:PROJECT_SUMMARY               	significant interaction of host iron status.
PR:INSTITUTE                     	University of Colorado Anschutz Medical Campus
PR:LAST_NAME                     	Roy
PR:FIRST_NAME                    	Micaela
PR:ADDRESS                       	13001 E 17th Pl, Aurora
PR:EMAIL                         	micaela.roy@cuanschutz.edu
PR:PHONE                         	9259977554
#STUDY
ST:STUDY_TITLE                   	Irradiation causes alterations of polyamine, purine and sulfur metabolism in red
ST:STUDY_TITLE                   	blood cells and multiple organs (Kidney)
ST:STUDY_SUMMARY                 	Investigating the metabolic effects of radiation is critical to understand the
ST:STUDY_SUMMARY                 	impact of radiotherapy (e.g., for bone marrow irradiation prior to hematopoietic
ST:STUDY_SUMMARY                 	stem cell transplantation in the clinic or in laboratory studies), space travel,
ST:STUDY_SUMMARY                 	and exposure to environmental radiation. In patients undergoing hemopoietic stem
ST:STUDY_SUMMARY                 	cell transplantation, iron overload is a common risk factor for poor outcomes.
ST:STUDY_SUMMARY                 	Previous studies assert that both irradiation and iron independently modulate
ST:STUDY_SUMMARY                 	tryptophan and indole metabolism of the microbiome, which may in turn impact
ST:STUDY_SUMMARY                 	host immune response. However, no studies have interrogated the multi-organ
ST:STUDY_SUMMARY                 	effects of these treatments concurrently. Herein, we use a model that
ST:STUDY_SUMMARY                 	recapitulate transfusional iron overload, a condition often observed in
ST:STUDY_SUMMARY                 	chronically transfused patients with thalassemia, sickle cell disease, or
ST:STUDY_SUMMARY                 	myelodysplastic syndrome. We applied an omics approach to investigate the impact
ST:STUDY_SUMMARY                 	of both iron load and irradiation on the host metabolome. Our results revealed
ST:STUDY_SUMMARY                 	dose-dependent effects of irradiation in red blood cells (RBC), plasma, spleen,
ST:STUDY_SUMMARY                 	and liver energy and redox metabolism. Increases in polyamines and purine
ST:STUDY_SUMMARY                 	salvage metabolites were observed in organs with high oxygen consumption
ST:STUDY_SUMMARY                 	including the heart, kidney, and brain. Irradiation also impacted the metabolism
ST:STUDY_SUMMARY                 	of the duodenum, colon, and stool, suggesting a potential effect on the
ST:STUDY_SUMMARY                 	microbiome. Iron infusion affected the respose to radiation in the organs and
ST:STUDY_SUMMARY                 	blood, especially in RBC polyamine metabolism and spleen antioxidant metabolism,
ST:STUDY_SUMMARY                 	and affected glucose, sulfur (especially methionine and glutathione systems) and
ST:STUDY_SUMMARY                 	tryptophan metabolism in the liver, stool, and brain. Together, the results
ST:STUDY_SUMMARY                 	suggest that radiation impacts metabolism on a multi-organ level with a
ST:STUDY_SUMMARY                 	significant interaction of host iron status.
ST:INSTITUTE                     	University of Colorado Anschutz Medical Campus
ST:LAST_NAME                     	Roy
ST:FIRST_NAME                    	Micaela
ST:ADDRESS                       	13001 E 17th Pl, Aurora, CO 80045
ST:EMAIL                         	micaela.roy@cuanschutz.edu
ST:PHONE                         	303-724-3339
#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]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	1	Treatment:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM5-1
SUBJECT_SAMPLE_FACTORS           	-	2	Treatment:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM5-2
SUBJECT_SAMPLE_FACTORS           	-	3	Treatment:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM5-3
SUBJECT_SAMPLE_FACTORS           	-	4	Treatment:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM5-4
SUBJECT_SAMPLE_FACTORS           	-	6	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM5-5
SUBJECT_SAMPLE_FACTORS           	-	7	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM5-6
SUBJECT_SAMPLE_FACTORS           	-	8	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM5-7
SUBJECT_SAMPLE_FACTORS           	-	9	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM5-8
SUBJECT_SAMPLE_FACTORS           	-	10	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM5-9
SUBJECT_SAMPLE_FACTORS           	-	11	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM5-10
SUBJECT_SAMPLE_FACTORS           	-	13	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM5-11
SUBJECT_SAMPLE_FACTORS           	-	14	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM5-12
SUBJECT_SAMPLE_FACTORS           	-	15	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM5-13
SUBJECT_SAMPLE_FACTORS           	-	16	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM5-14
SUBJECT_SAMPLE_FACTORS           	-	17	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM5-15
SUBJECT_SAMPLE_FACTORS           	-	18	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM5-16
SUBJECT_SAMPLE_FACTORS           	-	19	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM5-17
SUBJECT_SAMPLE_FACTORS           	-	20	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM5-18
SUBJECT_SAMPLE_FACTORS           	-	21	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM5-19
SUBJECT_SAMPLE_FACTORS           	-	22	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM5-20
SUBJECT_SAMPLE_FACTORS           	-	23	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM5-21
SUBJECT_SAMPLE_FACTORS           	-	24	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM5-22
SUBJECT_SAMPLE_FACTORS           	-	25	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM5-23
SUBJECT_SAMPLE_FACTORS           	-	26	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM5-24
SUBJECT_SAMPLE_FACTORS           	-	27	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM5-25
SUBJECT_SAMPLE_FACTORS           	-	28	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM5-26
SUBJECT_SAMPLE_FACTORS           	-	29	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM5-27
SUBJECT_SAMPLE_FACTORS           	-	30	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM5-28
SUBJECT_SAMPLE_FACTORS           	-	31	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM5-29
SUBJECT_SAMPLE_FACTORS           	-	32	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM5-30
SUBJECT_SAMPLE_FACTORS           	-	33	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM5-31
SUBJECT_SAMPLE_FACTORS           	-	34	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM5-32
SUBJECT_SAMPLE_FACTORS           	-	35	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM5-33
SUBJECT_SAMPLE_FACTORS           	-	36	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM5-34
SUBJECT_SAMPLE_FACTORS           	-	37	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM5-35
SUBJECT_SAMPLE_FACTORS           	-	38	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM5-36
SUBJECT_SAMPLE_FACTORS           	-	39	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM5-37
SUBJECT_SAMPLE_FACTORS           	-	40	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM5-38
SUBJECT_SAMPLE_FACTORS           	-	41	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM5-39
SUBJECT_SAMPLE_FACTORS           	-	42	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM5-40
SUBJECT_SAMPLE_FACTORS           	-	43	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM5-41
SUBJECT_SAMPLE_FACTORS           	-	44	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM5-42
SUBJECT_SAMPLE_FACTORS           	-	45	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM5-43
SUBJECT_SAMPLE_FACTORS           	-	46	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM5-44
SUBJECT_SAMPLE_FACTORS           	-	47	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM5-45
SUBJECT_SAMPLE_FACTORS           	-	48	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM5-46
SUBJECT_SAMPLE_FACTORS           	-	49	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM5-47
SUBJECT_SAMPLE_FACTORS           	-	50	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM5-48
SUBJECT_SAMPLE_FACTORS           	-	51	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM5-49
SUBJECT_SAMPLE_FACTORS           	-	52	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM5-50
SUBJECT_SAMPLE_FACTORS           	-	53	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM5-51
SUBJECT_SAMPLE_FACTORS           	-	54	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM5-52
SUBJECT_SAMPLE_FACTORS           	-	55	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM5-53
SUBJECT_SAMPLE_FACTORS           	-	56	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM5-54
SUBJECT_SAMPLE_FACTORS           	-	57	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM5-55
SUBJECT_SAMPLE_FACTORS           	-	58	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM5-56
SUBJECT_SAMPLE_FACTORS           	-	59	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM5-57
SUBJECT_SAMPLE_FACTORS           	-	60	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM5-58
#COLLECTION
CO:COLLECTION_SUMMARY            	At day +4 post irradiation, mice were euthanized and tissue was collected,
CO:COLLECTION_SUMMARY            	weighted, and stored at -80C until further processing.
CO:SAMPLE_TYPE                   	Kidney
#TREATMENT
TR:TREATMENT_SUMMARY             	After one week of acclimatization in a pathogen-free facility, cohorts of mice
TR:TREATMENT_SUMMARY             	were retro-orbitally infused with phosphate buffer saline (PBS) or 12.5 mg of
TR:TREATMENT_SUMMARY             	iron dextran (Henry Shein Animal Health, Dublin, OH), twice a week for 2 weeks
TR:TREATMENT_SUMMARY             	for a total of 50 mg of iron. After 2 days of rest, mice were then divided in
TR:TREATMENT_SUMMARY             	groups and irradiated with 7, 8, 9, 10, 11 Gy of C-137 (n=5 per group). Total
TR:TREATMENT_SUMMARY             	dose was split in 2 doses 3 hours apart.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Tissue was extracted in 1mL of methanol:acetonitrile:water (5:3:2, v/v/v).29
SP:SAMPLEPREP_SUMMARY            	After vortexing at 4°C for 30 min, extracts were separated from the protein
SP:SAMPLEPREP_SUMMARY            	pellet by centrifugation for 10 min at 10,000g at 4°C and stored at −80°C
SP:SAMPLEPREP_SUMMARY            	until analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Phenomenex Kinetex C18 (150 x 2.1mm, 2.6 um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	Samples (10uL injection for cells, 20uL injection for SUPs) were introduced to
MS:MS_COMMENTS                   	the MS via electrospray ionization with the MS scanning in full MS mode (2
MS:MS_COMMENTS                   	µscans) and ddMS2 (top15) over the range of 65-950 m/z. Technical replicates
MS:MS_COMMENTS                   	were injected every six to twelve samples to ensure instrument stability (Nemkov
MS:MS_COMMENTS                   	et al., 2019). Metabolites were manually selected integrated with Maven
MS:MS_COMMENTS                   	(Princeton University) in conjunction with the KEGG database. Peak quality was
MS:MS_COMMENTS                   	determined using blanks, technical mixes, and 13C abundance.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	peak area top 
MS_METABOLITE_DATA_START
Samples	1	2	3	4	6	7	8	9	10	11	13	14	15	16	17	18	19	20	21	22	23	24	25	26	27	28	29	30	31	32	33	34	35	36	37	38	39	40	41	42	43	44	45	46	47	48	49	50	51	52	53	54	55	56	57	58	59	60
Factors	Treatment:Saline | Radiation Dose:no irradiated	Treatment:Saline | Radiation Dose:no irradiated	Treatment:Saline | Radiation Dose:no irradiated	Treatment:Saline | Radiation Dose:no irradiated	Treatment:IV iron | Radiation Dose:no irradiated	Treatment:IV iron | Radiation Dose:no irradiated	Treatment:IV iron | Radiation Dose:no irradiated	Treatment:IV iron | Radiation Dose:no irradiated	Treatment:IV iron | Radiation Dose:no irradiated	Treatment:Saline | Radiation Dose:Gy7	Treatment:Saline | Radiation Dose:Gy7	Treatment:Saline | Radiation Dose:Gy7	Treatment:Saline | Radiation Dose:Gy7	Treatment:IV iron | Radiation Dose:Gy7	Treatment:IV iron | Radiation Dose:Gy7	Treatment:IV iron | Radiation Dose:Gy7	Treatment:IV iron | Radiation Dose:Gy7	Treatment:IV iron | Radiation Dose:Gy7	Treatment:Saline | Radiation Dose:Gy8	Treatment:Saline | Radiation Dose:Gy8	Treatment:Saline | Radiation Dose:Gy8	Treatment:Saline | Radiation Dose:Gy8	Treatment:Saline | Radiation Dose:Gy8	Treatment:IV iron | Radiation Dose:Gy8	Treatment:IV iron | Radiation Dose:Gy8	Treatment:IV iron | Radiation Dose:Gy8	Treatment:IV iron | Radiation Dose:Gy8	Treatment:IV iron | Radiation Dose:Gy8	Treatment:Saline | Radiation Dose:Gy9	Treatment:Saline | Radiation Dose:Gy9	Treatment:Saline | Radiation Dose:Gy9	Treatment:Saline | Radiation Dose:Gy9	Treatment:Saline | Radiation Dose:Gy9	Treatment:IV iron | Radiation Dose:Gy9	Treatment:IV iron | Radiation Dose:Gy9	Treatment:IV iron | Radiation Dose:Gy9	Treatment:IV iron | Radiation Dose:Gy9	Treatment:IV iron | Radiation Dose:Gy9	Treatment:Saline | Radiation Dose:Gy10	Treatment:Saline | Radiation Dose:Gy10	Treatment:Saline | Radiation Dose:Gy10	Treatment:Saline | Radiation Dose:Gy10	Treatment:Saline | Radiation Dose:Gy10	Treatment:IV iron | Radiation Dose:Gy10	Treatment:IV iron | Radiation Dose:Gy10	Treatment:IV iron | Radiation Dose:Gy10	Treatment:IV iron | Radiation Dose:Gy10	Treatment:IV iron | Radiation Dose:Gy10	Treatment:Saline | Radiation Dose:Gy11	Treatment:Saline | Radiation Dose:Gy11	Treatment:Saline | Radiation Dose:Gy11	Treatment:Saline | Radiation Dose:Gy11	Treatment:Saline | Radiation Dose:Gy11	Treatment:IV iron | Radiation Dose:Gy11	Treatment:IV iron | Radiation Dose:Gy11	Treatment:IV iron | Radiation Dose:Gy11	Treatment:IV iron | Radiation Dose:Gy11	Treatment:IV iron | Radiation Dose:Gy11
ATP	274832.7	463350.6	175963.2	295416.2	189306.1	207191.3	143692	159064.6	401331.6	123851.9	217733	257573.9	136363.3	309574.5	336784.9	92211.9	164470.8	153671.8	301683.6	372316.8	330049.8	116729.9	168880.9	242651.6	96123.59	169549.8	227430	149592.8	100747.5	269866.3	290632	126685.3	253543.6	296881	299160.8	251994.8	563558.2	319060.7	703825.3	485265.4	528582.1	154128.4	616608.5	140345.9	159828.7	207442.4	353392.5	394914.9	1038045	150158.1	226159.1	158792.6	179907.2	476494	181442	271688.5	77269.48	122993.3
ADP	1109218	2363399	1236294	1363866	831213.5	1453316	696476.8	1273922	2383749	632862.6	1618610	2009631	1167725	1932896	1279145	956933.2	1163520	1022728	1794783	1294880	2640018	1046006	1241083	1647060	922426.9	1262033	1826792	901435.7	559202.1	1304441	1349398	997163.2	1405302	1328002	1818041	1780023	1218004	1942627	1887377	1982126	2750075	1253258	2184603	907939.7	1375180	1158066	926535.8	2034546	2158526	836382	1545809	1585556	1236492	2021752	1431030	1729320	735771.8	832428.3
AMP	5809762	6347134	11105120	7799784	5584535	9321089	7697392	13367200	11478530	6156114	11096560	10896880	7023794	10348200	5227568	8426337	16367200	12975800	17117940	6743460	14792300	11308960	13322750	11351140	9001196	10510000	12219630	10366030	5918502	6076596	5393222	6089766	9531593	5558954	11569870	8450620	7335290	9109611	10825650	10088160	11355850	9701869	10683240	8622745	10387120	10148410	10147900	13797330	10322320	12213800	9679473	11677880	16402740	15338970	9581116	16361620	17090450	10258300
dAMP	10464.9	13814.3	13938.08	13534.27	9247.229	6759.266	5420.937	12607.74	9203.016	5035.565	8933.749	5583.912	3441.665	11694.86	13596.82	4354.804	8196.345	7271.652	15330.41	5882.13	10130.92	4795.806	2412.368	6761.928	7435.395	3364.557	8779.302	1636.919	6953.99	4627.85	6294.568	4145.061	10833.58	10884.28	3736.533	12351.6	6830.482	5288.321	11719.43	9211.844	5560.905	15143.46	7822.215	9402.089	6503.154	5376.928	6160.873	3273.544	10820.21	9411.415	7710.359	4112.926	14393.81	11011.37	3020.642	9595.105	3894.703	2110.339
Adenine	1163521	1669368	1603484	886906.2	1063086	1449739	1244628	1781309	1396181	932260.4	2031019	935285.3	918040.7	1364588	1091910	1399431	1296220	1196176	2757328	801418.5	1513516	1142570	1102583	925228.2	1742306	1315102	1084147	482620.7	1138602	1239504	1822569	1043933	1569498	1718322	1251459	1689150	1042111	1142208	1989728	1763271	1856583	2144621	1392822	1312805	1646748	1434943	1001067	1214470	1452237	1570960	1611504	1007122	2164417	1498643	1712059	2055823	1770870	1342044
GDP	76726.05	81421.66	54313.33	58741.36	38320.24	55037.3	42363.99	51857.89	71727.78	29126.23	76422.53	52945.75	36820.87	51227.16	57788.44	23510.37	50820.51	30593.57	58805.89	57711.64	73405.82	41837.43	41319.58	45466.2	29866.54	30069.92	53806.12	37516.04	24743.44	49185.28	43487.19	51750.14	29977.76	39133.54	57179.54	75165.15	64848.81	71310.52	116836.2	66343.38	52029.33	45953.81	103510.2	52130.48	68004.23	42664.11	44011.91	101023.3	126328.9	50321.87	52255.35	40991.31	68678.73	92523.16	42406.16	87587.65	34859.13	50049.39
CDP	38602.84	34470.55	13113.96	24776	15656.05	22811.74	12120.7	14564.06	15116.7	9922.23	17118.62	14898.57	7236.019	25361.11	20214.82	5834.173	14368.25	16025.9	15659	19339.39	17637.28	10409.01	10505.54	6777.077	4994.696	9979.468	15424.72	8537.434	7923.26	17267.22	15292.4	8460.469	16762.05	9160.312	16212.75	16377.85	13435.46	13958.3	63875.2	28522.47	16924.75	8744.729	42251.84	9715.921	8770.479	19787.85	14208.87	26807.03	47963.48	10819.3	16332.44	16573.28	12892.06	43603.08	16726.38	16927.63	6173.792	6507.328
CMP	332855.6	496205.1	291705	316353.5	275056.9	437120.5	334260.6	303653.9	254787.7	129522.2	194654.8	255801.8	281649.8	436810	371955.4	216638	353830.1	296778.1	272891.4	326672.9	306363.6	276772.4	376579	253633.7	309059.8	359171.5	361312.3	218961.6	389304.3	446680.5	397974.6	192334	582192.7	267484.3	340486.5	314205.5	83703.66	136397.4	490667.5	290737.7	351153.4	180416.4	201159.9	171425	185302.5	311777.9	84416.05	198962	204849.1	135131.3	241654.8	389163.2	175583.1	475261.2	398928	206990.5	153597.1	186166.3
Cytidine	2266982	1520284	1912276	1066430	1191530	1809475	3179839	1595851	1259130	1469142	2436802	2570636	1161028	1136193	1099651	4164431	1646190	1902234	2239082	1512441	2791946	2410273	1701203	1834963	2223110	1716969	1658296	1028716	851745	1546881	1214623	6487316	704689.9	804872.5	1363051	2408690	1007909	1536822	1407233	1310349	1732686	1173844	2153433	1236404	2049441	1369911	1308354	1841645	1791549	1490000	1535844	1173286	2041436	3139071	1717574	2303314	3429472	6643100
dTMP	1067308	1087523	817027.2	318568.4	798839.2	848533.3	562839.1	701724.3	355402.4	949880.2	1152460	585239.2	541239.7	272473.3	534659.2	477899.3	633997.8	649032.5	849113.9	412194.8	590271.6	1147404	564103.9	409769.8	348262.2	583146.7	458921.7	220886.6	1018547	930577.2	997018	985528	633196.2	623624.3	9681.978	407184.8	389151.8	735541	863224.2	1095902	990638.2	885383.3	854897.6	722650.3	1119257	845607.2	1293458	167131.5	741717.9	989092.5	479767	1138218	511089.9	629305.4	684083.6	117908	326364.5	46873.14
UMP	1169272	2344067	1967994	1660596	1444516	2217148	1564806	1821926	1743723	1416212	1289797	2189314	1337352	2625303	1429943	1529598	2095387	2167505	2342193	2032636	2171377	1594124	2539226	1793542	2008502	2986319	3089047	2225726	1837493	1761151	1582515	1428794	2222369	1777977	1894153	1682558	667163.1	1323232	1780110	2023661	1925048	912113.1	1583552	1250292	1338598	1978662	1043108	1630943	1618772	860771.8	1463888	1508653	1111776	3318188	2609995	1732139	853325.8	1124201
Uracil	4248842	5752038	5708828	2730702	3007891	5153718	6572630	5345446	4431888	2608420	6091046	4070687	2884223	3923309	5563088	4572520	4018799	5257854	8262742	3183159	4753230	4762352	3849475	3883034	5811494	3810538	3788116	3176435	2304397	3928052	4456414	3521908	3648178	4669790	4658906	5307394	3469920	2781438	7110284	5155544	5470340	5539170	3545467	4931586	6018716	5666026	3136144	4411781	3776001	5153332	5596956	3566457	6518254	4753152	4088354	6207312	5001742	6445420
IMP	2389567	2299529	3474227	2079056	3487809	3546314	3322551	3476684	2965660	3553982	4319952	2983238	2766923	4512482	3680864	4045549	4218290	6154448	7476656	4963396	4667970	6736988	4052937	5502572	4411251	4995764	3115857	4637375	2315899	2580619	2234576	2109126	2386884	2422107	2633160	3626222	2263955	2835485	3268172	4037665	5196884	2996406	2848996	3808773	4040916	4814086	3510276	3632875	5290268	3978979	4273666	2418019	4641384	5583784	4147513	5021296	5308152	5227396
(S)(+)-Allantoin	739343.8	1212734	936766	709257.4	757867	934753.8	699060.2	886898.1	889666.5	427813.5	828027.4	1629936	691466.9	390597.1	380293.2	505918.8	1315227	1691871	685466.3	256918.7	736254.8	2573539	2150254	536476.8	788252.8	1205400	1676979	1535841	367506	415198.8	830117.8	1726612	1148104	778023.7	642311.4	1046212	1363295	1465438	513224.7	813224.2	1792569	847726.3	2231897	734952.8	1119928	1503931	946625.8	1133003	357382.7	1042269	958914.2	1474540	929257.5	1056104	2516974	1500352	3750069	1436197
Urate	13027470	18271920	15423130	11977530	10123460	10766660	9953826	11907800	10716770	8148030	5161888	9590674	5978344	10307530	8782093	5173612	10581260	6696512	9471429	4768024	7287350	3626079	7451322	6476936	5508472	6749470	10538950	5185288	17070200	17629230	11540870	12752810	12640400	15572950	21987870	13772810	14761810	10938090	10781260	13914690	11961060	4551882	10345520	7637484	8594232	9189565	7345408	13396590	12065390	2925465	7491306	5069898	4053441	12936540	11999090	9623695	3055818	5019100
Pyridoxal	8420.243	14144.23	16694.94	10942.52	11174.21	21250.15	25402.43	21230.58	13625.49	4472.852	24338.71	5864.031	7680.918	14674.48	11776.23	18443.07	9167.497	11481.63	16391.95	5350.425	5924.518	9697.517	5555.9	6765.719	6073.412	3685.674	6761.486	5440.35	8222.604	26808.8	13122.87	18040.51	10957.06	18363.01	4405.641	22912.67	19608.63	15254.79	20005.3	12636.97	15965.49	22640.57	6385.639	9709.891	4862.38	12187.35	10762.13	22963.34	12633.98	10795.83	13833.26	7037.987	4369.209	8900.785	16348.16	8426.604	4633.275	12893.87
4-Pyridoxate	91641.9	59938.55	68186.23	73650.91	96616.04	65812.16	83105.53	84532.23	79265.16	83731.41	37877.43	88756.73	66925	46662.81	120875.8	91985.62	38507.44	91245.75	56870.88	145925.1	32457.06	79725.14	74076.42	63454.86	57497.68	69062.53	67181.84	90790.38	77551.62	127160.7	99935.72	33918.84	87015.07	64922.47	68105.16	86163.82	134503.4	105194.2	33915.96	67735.35	92569.7	117798	71707.87	115693.7	56393.07	97548.93	102761.9	54731.77	62991.12	114691.3	49198.91	105584.2	79066.43	59479.42	56272.75	64633.35	94829.24	109914.9
Adenylosuccinic acid	263696.3	421927.2	180588	291147.9	294446.2	488683.2	332704	250754.6	425164.9	112759.2	92697.19	338912.2	268406.5	386224.2	491233.1	249084.9	351146	323158.3	153729.6	439059.3	216162.1	279253.8	421492.5	202905.8	314211.1	487965.1	378261.8	537673.2	216402.5	367507	463877.1	243340.2	364118	313183.2	364688.9	351914.9	24579.27	52248.64	47305.3	117677.7	363955.1	60302.84	70122.16	199772.9	146065.9	44479.8	38438.86	100569.3	31861.85	27683.56	229109.5	260967.8	107469.5	139409.8	72658.95	145161.8	69965.66	240455.6
UDP-glucose	441070.3	328294.9	574485.4	322981.7	456413.6	372884	304169.4	390708.2	356913.2	388614.9	677263.9	309706.3	257067.3	553821.6	439324.8	501106.1	435942.9	456986.5	1040631	587694.8	769445.2	503535.5	370487.7	536585.2	807657.2	568115.8	595265.9	496891.5	166676.4	316588.3	202599.6	292102.8	231173.6	409904.9	449677	468764.1	337282.5	320694.8	675064	648851	489080.1	447607.6	479398	669742.8	547165	411103.5	361861.7	472683	752481.6	643503.3	554969.2	331718.2	676943.6	606649.8	432434.3	861950.2	555965.1	604715.2
ADP-D-ribose	1792255	1736470	1337973	990557	1161076	1893272	1576582	1578002	1405862	708275.5	1049474	1885644	1605820	1392583	1408975	2510372	1866874	1604384	1130478	1412950	1574201	1982353	2311199	1803277	2794780	2588717	2461658	1791340	1036442	1915029	1526686	1781450	1475194	1612268	2066681	1327569	552438.4	753111.3	903641.2	1017674	1709413	731678.5	700197.7	1267959	1535717	896709.2	399698.8	784232.1	671175.3	630172.9	1491165	1213965	1116503	1075000	1274251	1230326	1059048	1981120
NADPH	25952.37	44320.51	39575.38	26424.48	21745.25	20823.51	14260.12	21565.04	29106.49	18060.4	30606.37	12336.41	18621.52	27443.84	21013.47	15350.59	44385.5	16878.48	27049.42	36723.71	37362.75	23465.58	23296.36	22342.07	13223.33	22434.72	25046.47	20646.24	11351.05	34562.75	30151.03	30246.32	18672.85	37016.48	34984.5	61638.39	30765.55	36600.75	36182.36	40540.97	35591.61	45704.75	34676.71	37389.3	38225.12	25435.38	27022.06	44108.5	38888.64	32086.4	23515.4	14066.13	33024.89	36084.88	10090.48	38994.09	19172.1	25791.52
NADH	85210.36	38924.3	169620.1	54130.57	110363.3	72385.45	27914.63	67106.17	133845.3	66433.11	149552.2	61762.62	43686.95	109718.4	42429.74	95245.71	324173.8	89196.34	278965	87194.6	161272.1	100538.7	36023.5	192240.1	51093.86	40473.33	53009.01	68718.32	12354.98	77061.7	39837.75	64142.7	57785.16	74897.09	71261.92	152882.5	340544.2	269601.7	389953.6	150948.4	98749.91	282857.7	128002.3	353970.7	169556.5	214656.2	325442.5	238724.9	521505	575925.4	92337.9	69094.1	246988.2	136502.4	54108.46	304786.2	222698.3	70155.44
Phosphate	68428040	86379580	80176300	62064630	61444440	81192620	71705590	64215890	62073140	32327040	77814030	82397020	51228240	58430800	68307880	58514740	66025630	59992920	69378380	55192100	78114330	74399950	73975350	51946200	68745610	65856850	73856680	56918290	52237720	72724740	68341770	71688260	55080940	65460840	64660510	92474140	57126620	63339620	87058950	75194490	87962260	65737100	70053630	52329620	79146460	60446210	52025920	55184740	61929020	64292540	61970240	52983200	69587000	64635620	71625190	69954700	64629280	58654240
Diphosphate	6756820	7995524	6834528	7015416	6695454	7107410	7130834	5714648	6615590	4456182	7505882	8049366	5681186	5745572	7260974	6187426	6564650	5601538	6091992	7214352	7392058	8103846	9284185	5044660	6573482	7853994	7867976	6556742	5716980	7837510	7976094	8686912	8029758	7867316	6699468	7616314	6257118	6635892	7286332	7230984	8574619	6967818	6321264	5239600	8111630	5753240	5806556	5736210	6309378	6871262	6339524	5968794	6806530	5574590	7213028	7102944	6861974	6538098
D-Glucose	14042130	10355910	10066320	7005694	8751776	14627680	13865920	9593501	8265482	7451584	14326500	10557670	12535970	8533215	6893978	14458180	10344490	14698860	13062620	6241414	17184860	14529370	6936486	11526600	14795030	8252900	7788794	7567662	7606354	11050220	9193159	8563416	7203206	6428788	9815293	12103050	7597204	9130516	9850165	7400902	11393640	8898953	10385430	7932182	14743120	10773210	8734056	7562978	10823680	12235640	9608289	11512600	12517410	9284497	14963620	11044610	16593010	11314450
D-Glucose 6/1-phosphate	1555566	1641353	1356516	1303320	780995.2	1353342	1163346	1012108	1263671	552961.8	1128020	1420635	1125280	1219293	1426476	1206508	1009455	897101.9	1169312	1370911	1296352	1094474	1307687	1369709	1060538	1004958	1155013	942620.8	754700.9	1830862	1300081	1181415	989655.2	1073415	1128351	1010249	1024856	822987.4	1142986	916535.8	1460160	1062708	1153216	786093.4	1088668	882634.4	670223.4	932719.3	953087.8	791944.4	965371.9	969586.2	807547.2	1057926	898668.6	968669.3	664199.7	661040.2
D-Fructose 1-6-bisphosphate	55101.02	17242.83	30468.77	57683.36	44234.11	36625.32	105334.7	44209.89	111687.9	36922.82	49958.75	67437.82	47928.38	42349.37	34300.86	85875.78	62746.24	63731.36	79464.91	34246.11	46390.66	43024.77	47754.07	156397.3	26159.12	55629.66	34572.12	47635.33	33144.08	82759.23	37334.87	51316.58	66238.92	27943.94	39954.86	9852.831	99606.88	17990.86	43340.95	31276.34	27139.7	8576.632	51277.28	10548.86	20878.29	31775.23	23905.52	91713.66	110982.5	15875.39	45109.95	24839.95	24593.64	80296.13	42774.76	31576.54	31157.14	45844.23
D-Glyceraldehyde 3-phosphate/Glycerone phosphate	417059.5	297058.2	353160.8	338288.9	232487.1	388573.7	479292.4	238606.9	354498.5	204862.2	439423.5	476640.5	415174.5	221314.6	361678.5	594724.9	286942.2	251454	405722.2	244499.8	772343.2	340971.5	348863.8	447879.8	297024.8	218161.4	286134.8	175698.8	168783.4	386163.2	382571.5	473941.2	313361.1	284336.3	274246.5	268550	189946	274131	257795.1	252717	433913.5	271775.1	295242.2	208976.4	316941.6	314298.1	212374.4	357642.4	251177.5	256008.6	312752	357631.3	316252.4	298059.1	303320	320572.8	360573.4	233417.2
2/3-Phospho-D-glycerate	3417256	2736072	1974710	3590241	1940663	4076494	6131350	2107070	809238.1	773885.5	1261854	1051062	2933928	1966082	6606016	1103566	1413312	1678971	1192525	1420441	1227087	1554601	1650150	513724.2	2556346	1061511	1551985	1038730	798794.2	1938641	1350371	950352.2	606972.4	1231947	1172358	1540634	776020.6	489120.5	1500560	1225455	1217297	828208.6	1103169	726412	1170892	684217.8	441589.4	1097836	1172694	416424.6	1997630	1264866	1144159	1257561	1085603	1356992	591870.1	718641.7
Phosphoenolpyruvate	326139.2	282942	228667.5	392242.2	181586.6	500811.2	901666.9	266233.5	105172.6	77224.66	147642.5	120095.2	281936.4	228621.8	674301.9	129305.7	162753.8	187960.3	103200.9	135155.2	127797.4	155248.4	163118.5	79401.87	314576.7	112167.6	222444.8	124418.4	67222.24	160926.4	121589.5	120858.5	71990.05	143701.8	132356.5	193869.7	90567.35	70405.66	158735.4	116564	109281.7	92153.27	125383.9	92520.74	155978.4	87954.31	71569.12	132828.2	122252.9	49372.78	170819.5	140312.5	122876.5	142298.5	103655.5	158580.2	66352.56	69172.12
Pyruvate	1794686	5416920	3178218	2413118	2142866	3367806	2925834	3714433	1844116	2186274	3511190	3239050	1872456	2581938	3801472	2476180	1803017	3589337	4830896	2769633	2919779	2651694	3761662	1136180	4103976	2455343	2426687	1546597	2187269	2467014	2313958	1743790	1937857	2150515	2201354	2006316	1241429	1075947	1885536	3320119	2611809	1554710	2636496	1390027	1887813	2377107	1710651	1470336	2176575	1379110	2526532	1325190	2469404	2520031	2601187	2143260	2417851	1366805
Lactate	171414100	233591600	277142200	172364900	169914400	265474800	257294500	254194100	197705500	126804300	319561500	311385700	166261400	175841000	211425100	264410900	173424300	252853200	247165400	202762000	227230200	307302800	282775700	146151500	289238100	231774900	205221400	163742800	135521700	196824200	206487900	233247900	207130800	190752500	160759200	205776100	149112900	150906400	197194500	251509000	273185900	221270200	305000000	193582200	244859900	288639700	210436900	145959400	185781900	200752200	153415100	171915200	212303600	215032400	188045700	212615500	287277900	121823800
Mannitol/Sorbitol	8364614	1924173	3753443	6835072	1006139	2124931	14576810	2362135	5139294	1670950	3799356	6011962	968587.2	960272.8	2053934	27735610	1712580	4204406	1654882	7836486	2708315	11066460	2889053	2838594	1321109	1597921	3841578	4632322	3662233	8415921	5751434	59713240	1673666	1577404	1472686	1499219	1291428	4778688	1179496	2785306	2630881	1498294	11545450	1912409	3983117	1615759	1589210	1160350	2432007	1287453	1327876	1950522	1784026	54601920	1888045	1188984	7788494	58598660
D-Ribose	167987.1	218949.7	168496	156066.8	153226.8	181508.1	248576.9	108852.3	127550.9	118430.1	202131.8	150646.8	247086.5	159409.1	129308.5	184993.4	290848.7	571005.1	93402.46	93513.15	180167.8	510441.2	174563.9	169044.2	119441.2	325309.4	280058.6	135824	196515.2	125621	191552.9	212811.6	152272.1	163677	31858.96	209218.5	208566.9	354984.4	130972.4	113218.8	169569.4	181670.8	384692.2	125263.5	266463.4	238251.6	170006.4	198781.6	197233.1	169167.6	148344.3	324881.3	319355.8	294592.9	335538.7	133159.4	471103.8	34478.09
D-Rhamnose	121143.2	138756	175040	117448.9	102353.4	184108	236620.8	181984.4	138185.9	39744.94	130640.9	175059.4	64768.5	98105.07	56415.78	216219.5	186101.7	186646.7	131362.8	57910.48	144888.2	203437.7	108573.6	77491.54	149773.7	142175	158570	71034.51	65495.7	104580.3	100019.5	358739.1	115852.8	103376.8	84317.14	146443.9	88857.37	133138.8	93563.79	96246.45	120418	110626.3	164034.5	67318.96	171465.4	153217.4	74817.81	151793.6	128162.2	113859.8	107635.9	148547.2	143386.9	313302	173886.2	96526.59	178990.5	337128.5
D-Arabitol	859648.4	983397	1083464	470427.4	453446.6	893672	1021678	685965.9	687156.4	299692.4	1033722	896541.5	416772.9	631618.2	1017058	672747.8	564895.1	967707.2	921745.8	495565.3	643233.9	952018.7	470369.2	522060.8	597961.8	385629.8	417159.9	422684.8	703336.2	1081184	833623.3	731230	461834.4	660969.8	604683.5	1095738	537775.2	524892.3	1075349	1053247	920070.3	1008414	931565.1	722844.8	874932.5	751961	463648.1	543104.3	566939.8	615502.6	637738.2	537873.6	566408.7	706970.8	552496	733534.5	1119760	673675.3
Citrate	2415507	1661014	1157198	1596771	968100.1	777169.2	1173289	921822.8	680624.2	1170345	1806329	983650.2	1238780	1787200	1468270	822746.3	1629525	1111008	1912277	1418170	1426638	1717133	1525247	995381.2	780055.2	858428.2	1102599	981057.8	1606291	1467760	2520351	1960415	1462771	700220.4	975255	883033.9	1317700	1430253	1791201	1135385	1305362	1433270	6378356	1197209	840834.1	1738536	1314536	3178459	2384812	963787.5	1010316	2166240	1385144	2641019	1623166	1846182	907390	936314.6
2-Oxoglutarate	50493.7	156249.2	72654.76	79836.62	82471.05	94933.3	45902.51	74498.94	44214.38	58708.04	48297.82	54654.71	92922.54	105003.9	111594.7	37116.73	36395.66	75222.16	54930.21	75465.7	45777.22	19941.85	67263.79	39057.68	76183.75	89417.16	41995.93	90277.55	77632.16	69777.71	77169.94	40260.02	50307.09	72356.3	70886.48	90582.71	69456.93	53117.62	30084.11	64365.89	82682.91	36211.12	85889.45	64261.61	59774.84	85752.25	73666.21	65515.61	31741.74	21972.19	89998.18	58054.42	36797.98	74933.3	94359.99	68187.71	66753.91	54094.64
2-Oxoglutaramate	121440.2	148552.1	119899.8	98675.15	104620.5	134569.7	175755.9	127139.4	112447.8	81376.8	138486.2	97078.18	98606.27	101670.8	128561	97884.02	118606.1	167310.2	132483.8	114696.6	96262.69	199146.6	162174.6	130487.7	119442.6	101975.2	91822.91	123470.3	110309.2	106730.2	127806.1	148977.9	114049.3	110070.7	110437	139878.9	85068.65	112822.1	118187.9	144460.4	140893	141380.5	183880.6	99284.38	135936.7	115544.5	92370.41	99453.59	123467	129855.3	95069.66	110291.9	113853.4	110368.7	169061.3	83377.53	130778.3	62779.05
Succinate	4913900	5907780	10334690	4203504	8064498	6527278	4109779	11010230	4533462	6224774	17528940	6183074	6669834	8188112	2918099	11213350	8902376	10294270	15772280	5800410	9000863	12663020	7024640	6185720	6972050	5832396	2632057	4806098	4829046	4630050	5648002	4132270	6435996	6665928	5929574	10338210	9276785	10187850	14637340	11664720	8681967	19005340	18407190	19269940	13749980	14115390	13159220	9217385	11400470	14321780	5979886	7672356	14477840	9703710	10438440	10186870	16744780	9006386
Fumarate	703054.5	1022634	810185.1	805860.8	904451.2	1219520	1126849	1162187	1343273	920622.4	963934.8	1119632	858866.7	1330582	1124504	1225284	767391.9	1461931	1349026	667995.2	701539.5	723850.5	710632.7	696484.4	1699484	691661.2	850637.7	1533054	1254691	1280963	1498416	828848	1387859	1339433	1283517	1463689	538347.1	388248.8	388580.3	1167173	1131872	604377	704135.5	1176967	797996.7	471263.6	672855.7	826113	708476	351223.5	1116023	1170195	1047877	752276.7	789397.6	943404.2	668433.6	1275525
Malate	11251300	9911017	8842740	7628662	9078681	16411340	14428810	8407360	13337550	5131784	6744640	12207200	10232080	9867313	13093670	11762840	9064999	12184610	7340198	7258048	8088024	9893093	8894637	9477760	13026930	8569227	9321735	10456540	7527758	9928001	10735180	11840880	11326720	9539859	10359460	17144990	3214472	3978886	3816789	7614198	12061400	6143766	8605123	9353131	9234231	4470194	3442263	7469970	3147152	2229046	8051200	12705030	7193772	5761802	5212998	8003456	4689538	10777370
2-Hydroxyglutarate/Citramalate	986828.5	1221136	933954.3	904458	887334.5	1016958	820989.5	913320.8	834908	748264.3	1131490	1067848	694435.6	1082741	1064460	703199.3	865772.4	1139246	1517658	684848.4	962820.5	1510104	1110747	723555	989756.9	802905.7	975811.8	793254.4	818976.7	1005276	924244.6	960242.4	788128.1	1052593	873696.1	1241408	873538.3	865601.8	1179974	1733340	1302244	1149308	1504015	1220871	1007825	1008849	925672.6	834357.3	1503752	1231163	996769.2	1315160	1009658	1110644	945714.3	987996.6	1164426	791640.7
D-Erythrose 4-phosphate	268653	219705.6	178317.8	108551.9	109248.5	157024.9	133548	85260.99	176441.3	76549.97	92496.1	157941.9	88043.04	106701.9	155357.3	154241.2	109760	116062.8	194572.5	205554	275409.9	164694	95241.5	184272.2	103431.3	122810.4	145966.1	151356	71449.68	254610.4	167067.2	109166.1	108694.6	149358.5	143465.6	128415.2	48107	70034.7	108659.7	105982.2	222772.5	63142.44	92673.16	73436.63	129513.5	103947.5	21937.31	127643.5	60643.98	51800.58	139971.7	76644.72	89902.16	103205.5	97102.65	93123.24	113424.4	125020.5
Sedoheptulose 1/7-phosphate	529713.6	528626.9	341864.5	365440.9	365977.6	516070.6	484440.5	316774	260020.8	161106.4	259053.1	232077.8	324004.2	372774.9	696862.8	322157.6	289906.6	282358.4	282539.2	346793.9	255528.2	290626.1	254687.2	282471.7	456259.5	315316.7	428767.9	447001	281217.2	586389.8	372010.1	301236.7	239731.5	368779.5	327617.2	428890.6	211380	270971	251266.1	241262	290606.4	300954.5	261649.9	370148.5	234402.1	288762	247935.9	339208.2	276321.7	282429.4	267933.1	189574.8	288363.4	262208	208726.3	289506.1	265145.4	283506.1
alpha-D-Ribose 1-phosphate	2906844	2778022	1364413	1552096	1289366	2549018	2686354	1175645	1396682	760041.2	886127.2	1414482	1925785	1460447	2426440	1783048	1490404	1368576	1148276	1685115	1442919	1861724	1963672	1708383	2943590	2075761	2792667	2471801	1673183	3573779	2777738	1964996	1544923	1882494	1611358	1731918	499851	554067.2	740729.4	995877.7	1530721	768472.5	671217.7	733606.8	943773.2	593883	559839.4	572515.1	822868.6	775731.5	1279630	1128942	1049680	874371.3	996824.1	901147.9	801449.8	1240520
5-Phospho-alpha-D-ribose 1-diphosphate	27599.23	8028.146	23605.44	21047.13	44209.55	27460.01	14762.5	26561.06	33181.42	60020.6	23436.21	2518.567	26848.33	38141	25720.35	34670.43	32681.53	44580.31	38718.13	21347.78	26456.16	8271.462	9051.657	53715.23	23281.6	28302.92	14695.09	40160.29	46904.67	49258.61	30394.01	29636.58	35786.04	29341.2	37633.47	27666.9	47096.3	43467.72	31708.37	37508.14	18794.52	45280.47	26229.92	58852.14	31177.88	46552	42591.05	27521.53	48725.85	53840.12	47872.88	26727.46	43854.47	25582.19	30273.55	25504.03	50165.39	45826.04
Glutathione	6514956	3878781	22716040	7383266	10864520	3314317	3770952	13590370	9710100	12414840	31932220	8285290	4853684	7150608	960062.7	13478540	15556120	11735110	28637850	5685198	26455790	9914023	8994110	5072284	2949905	8755060	5155194	2024442	2179824	4407906	3480405	11964940	4482282	4461722	3507319	6465768	26594120	23137170	24909230	18781560	20972700	28740040	39136670	12797150	26463250	32124140	34235570	18384590	42159040	28190390	10512160	7540156	32976830	17520120	16030000	30834210	32180470	15033470
Glutathione disulfide	32798.44	4494.62	186418.7	76037.79	111044.3	13532.81	15115.37	97810.41	67995.55	180148.4	468592.1	42634.72	14576.07	40235.2	0	96505.29	71059.24	62740.96	301232.3	18506.63	268498.3	34401.69	37152.4	29204.95	6665.66	25139.71	10436.08	5646.774	9536.014	11421.13	4698.684	49475.95	14683.78	11983.54	7758.713	13584.35	463132	254949	306454.3	345326.8	80600.09	303430.3	412089.4	172640.8	269895.2	258676.9	405778.8	237637.2	495815.8	537303.2	82430.41	44853.73	412967.1	150354.1	82264.62	315912.5	440904.1	122658.2
5-Oxoproline	15870430	17877870	12659390	11719710	13081710	17066220	14475650	13619400	12080870	10407310	9523092	6705996	8762617	13099710	14169570	8251026	9958996	13518220	18248150	8112196	7994404	7056704	6002310	10240040	13564350	6864026	7933964	8035440	17420910	18982610	18548730	8307490	13532990	18285400	13973370	15875790	4513634	6326444	12284500	14203030	14677120	8121658	8782623	8010432	9241865	9939781	6143554	5203646	11202070	5493806	11419480	5843432	8822904	12019420	10118150	9583622	6900398	7772648
S-Glutathionyl-L-cysteine	600362.7	321332.6	945928.6	650384.1	642253.9	366699.8	338187.7	677038.5	864855.8	677987.9	1477295	516557.3	285318.7	592903.8	85550.09	700469.3	730337.9	699622.2	1463418	412067.3	1112504	453375.2	390694.2	602798.3	224293.3	420449	286709	228310.2	140795.8	359352.5	178700.1	619947.4	375631.7	406646.7	276649.7	485381.9	848594	853660.4	1403053	1177164	917739.5	1019620	889980.3	855018.5	1620894	1123944	616719.8	1034155	1220379	1023506	727616.2	510088.1	1386200	916158.6	718903.7	1121728	1082689	672051.1
Ascorbate	15130820	16486000	28076870	14543650	17978310	10165340	17794470	26610380	8544887	25816550	23388110	16130160	14017970	18903820	17435450	28770230	16480350	22087730	39479820	29977460	21850980	26772530	28986500	7390878	21471980	32382420	26952940	5678730	24896130	30076470	29170100	25026810	23315650	20214710	21574040	8613697	54246200	27890750	36588620	37850010	30578300	30765030	23623520	14002260	20519480	31094810	31844030	13743370	39384600	21649980	26353500	9520868	24102310	27589500	22202970	33342460	22934370	42272940
Dehydroascorbate	827583.5	1148498	1151316	482881.2	371960.3	1117708	1054260	893778.2	929489.5	362610.9	1342789	1226408	479399.1	777050.3	944952.2	859501.3	1206515	929922	1815981	429686.8	1145852	660748.5	908175.6	592112.4	1301894	846920.5	1054236	345396.3	709744.8	756802	1042235	849938.6	1027088	920589.2	1270642	614700	1071810	469397	1178863	1042280	1172844	751182	898981.5	378835.5	997644.5	766927	290175.5	816457.8	717276.5	557622.8	971685.5	386216	1004480	992094	736566.5	707200.7	902744.5	936797.3
gamma-L-Glutamyl-L-cysteine	1694690	1578154	1115703	837841.9	1324508	1675449	1311619	1434304	997525.9	1087464	505463.2	349274.3	1019126	1759903	1155205	992243.7	1261407	1546238	1235057	1336179	610797.9	652903.6	674390.1	1353430	1105805	960633.2	1043444	1150243	1159676	2211372	1771096	840104.3	1243704	2312415	1433496	2470284	314975.5	434141.7	1024459	796392.4	1445005	477733.5	434647.2	1087012	1003987	1321892	534232.9	561563.8	815023.3	355068.2	1231589	565329.6	619110.3	2494748	1489982	1166662	490719.1	1057553
5-L-Glutamyl-taurine	358442	288299.2	172147.1	217321.4	414234.8	394367.1	278955.5	292480.9	365543.2	247293.9	158789.4	188429.5	140326.1	583969.6	305802.9	194685.6	254138	318253.1	433436.5	227256.1	148005.1	175733.2	180625	347269.3	350729.5	308679.7	285586	415204.1	733657.1	436346.2	412002.6	190336.1	609164.5	512698.2	575086.5	490947.9	129909.2	121786.9	516126.7	277242.9	288037.5	116343.8	143231.3	290670.4	246884.2	347338.4	127578	301500	382234.4	173699.5	309341.4	226149.4	204013.3	1075008	663570.6	238094	220359.8	306848
Cystathionine	36662.67	77807.23	81892.29	66808.41	21978.34	48486.35	91561.63	69473.44	56729.44	41465.79	28260.02	64201.64	39606.79	38851.1	54472.64	26407.51	48318.06	69855.31	30503.58	52808.55	47797.23	14467.5	41638.53	32458.65	46238.74	43059.09	41350.02	34746.49	41764.14	37206.92	74584.95	42449.21	45503.36	37856.95	33913.5	43225.15	35951.05	49156.64	37023	14834.8	37832.25	87262.59	82461.08	28230.57	12154.82	46432.2	39779.41	21589.16	29683.5	36019.48	15845.62	53388.86	40738.48	36489.05	6232.458	22517.09	22186.57	28973.72
Phosphoserine	24531.09	21069.79	18660.49	17576.35	20817.13	24961.73	20435.35	22031.29	20546.62	18841.23	17587.69	17223.69	17066.43	29280.02	19613.01	19355.95	23864.04	19174.69	22845.92	16869.63	17277.82	15230.77	18939.81	19554.81	27628.44	19496.21	18358	18880.76	26897.24	25451.49	25391.69	14579.29	24147.62	28314.96	24005.69	19348.21	13572.52	13547.76	24347.66	23170.18	21501.55	19844.15	16165.23	22138.16	5975.284	17383.83	12743.47	12185.39	25411.11	14425.27	22346.89	15684.99	17013.37	26483.42	19214.83	19069.55	14531.47	16985.37
3-Phosphonooxypyruvate	107754.3	110661	109515.9	93361.96	36631.2	113768.5	153972.1	189427	118883.1	29502.67	108607.7	121580	147305.7	144258.5	86112.16	123234.9	180207.9	107075.6	109221.6	29068.6	107439.3	110124.3	85053.38	109644.6	112616.2	68961.63	173158.4	49672.96	48382.75	88684.28	84667.07	111507.9	108535	68573.66	104929.9	112568.1	92100.1	107132	110505	85209.52	89697.69	101250.3	107853.3	62477.99	109430.4	81789.76	50266.35	124645.2	156391.7	86304.87	160592.8	83917.3	120988	172921	112994	110473.4	103871.4	103692
Argininosuccinate	47889.05	50885.44	10520.11	26842.04	10007.48	38886.47	37441.2	14384.5	46396.53	5767.842	4065.413	43825.23	8433.635	14837.55	65461.19	25141.03	18762.81	16658.04	0	16831.6	8717.208	29665.6	17905.38	24928.81	11293.64	25762.5	43422.34	59673.13	34855.9	40613.54	37946.35	37189.16	43607.91	35658.75	35751.11	29230.05	9589.078	13676.11	0	5831.288	9319.11	12147.28	6884.219	17418.13	17204.45	7477.283	3408.323	10894.24	5230.542	5173.803	29173.19	33156.14	6236.373	9198.466	4593.975	15413.5	15510.2	30390.65
N-Acetylneuraminate	195367.3	216303.5	178125.9	120878.3	173237	227248.1	296464	134503	107144.8	132848.1	145805.3	158744.5	116587.8	120717.9	135427	184951.5	111714.5	229284.6	268429.5	119041.4	140405.6	232877.3	152767.1	162926.5	157736.4	141296.9	135246.4	189261.5	153877.5	252779.4	266186.9	119892.7	107636.8	214776.2	156549.3	158465.8	122171.2	125253.4	147587	139384.6	239516.7	89609.51	136370.9	143124.9	193980.2	215864	168780.7	151031.2	124769.9	98932.98	112204	116075.5	118406.4	166346.1	187458	102464.1	197175.8	245892.3
N-Glycoloyl-neuraminate	185108.9	215033	170463.6	148387.4	145474	200294.5	282483.7	205428	147773.2	109116.8	203086.2	214841	154031.1	218491.6	194412	213913.4	164816.9	295783.1	258086.6	158325.4	228337.1	261596.3	190257.1	268831	310562.3	191274.2	252119.6	175534.7	165706.4	173026	152157	229040.4	129034.1	107255.3	837151.3	141280	776184.5	159519.9	120402.6	228920	155136	170824.9	174123.3	134550.2	237891.4	225927.1	179116.6	151518.8	205793.5	162948.1	279941.6	145725.1	190369.7	243745.9	235306.3	288066.6	329216.2	801415.9
alpha-D-Glucosamine 1-phosphate	168830.2	200392.3	157971.4	113723.9	128471.1	153823	157896.1	111883.6	129636.4	109205.4	179741	120764.3	90934.44	135326.2	113580.1	122344.5	71086.48	128001.7	151879	78434.79	119432.7	100850.9	106635.3	75326.79	122267.9	67191.77	66387.12	70772.41	111372.6	174807.2	138597.6	173812.6	171298	154410	115478.8	126892.1	90260.65	104677.3	156993.3	177303	133077.9	137955.7	136795.9	109241.6	160267	109852.2	81739.05	76078.51	148272.6	125966.6	117358.7	86081.76	117383.6	111370.6	97807.01	100703.4	99837.09	112270.8
1-4-beta-D-Xylan	106045.6	126288.1	75362.35	66503.78	92387.06	135013.9	147304	109058.2	89481.1	94508.44	109794.8	127649.3	75938.75	127174.9	129987.2	78370.27	113421.2	210944.6	202283.9	96408.75	109303	196755.9	162492.1	130316.5	198565.6	156999.2	181049.2	153398.2	90107.85	113413.5	120128.5	100627.6	69648.5	167775.6	99174.62	111726.7	92414.59	126593.5	137465.3	139138.7	136425.3	116143.9	115195.9	104880.6	217800.8	163194.9	92691.99	106266.5	150664.4	193665.9	100397.5	108393.8	106556.5	265170.6	283890	103505.5	203559.7	109799.6
UDP-N-acetyl-D-glucosamine	694539.4	813098.2	1181925	736417.3	750357.2	799561.7	816959	988280.3	828898.6	715524.8	1404872	929435.2	692055.8	1062258	918191.9	1178279	1238982	1165881	1896086	1259295	1692066	1145340	1177636	999062.1	1620067	1258254	1218129	1340542	321370.9	632571.9	574282.2	898050	593748.6	637762.5	685634.8	845905.2	923257.6	777738.2	1122343	1202770	1140462	988083	1164299	1216606	1094177	1032126	1031262	1077836	1351689	1437987	1201616	824146.6	1581482	1253933	939248.2	1883765	1379336	1589149
CMP-N-acetylneuraminate	49530.46	44024.18	57149.69	43995.62	43706.38	44906.03	43681.41	43878.35	35903.6	46600.08	66690.57	38192.53	27628.42	50769.16	41273.77	39475.61	39999.08	47528.92	78092.98	37465.87	63139.57	46401.72	31805.56	37128.35	39786.4	34372	39423.58	46776.53	32549.28	39737.27	25714.3	39797.89	41488.77	35024.56	42433.87	49271.75	66619.97	57722.12	73986.24	73189.97	58290.71	52936.86	57092.05	54537.78	51532.11	53462.89	60208.16	60130.03	80638.32	87808.16	50495.81	31900.36	71965.18	50949.62	39703.23	68747.32	91549.5	85743.99
Phosphocreatine	11167.81	31597.78	108350.9	105621.9	50477.2	20067.96	8631.007	89794.81	23877.15	103660.3	199171	3482.318	11915.79	248294.4	9802.796	16144.37	125582.5	137020.6	413810.1	30253.89	214540.4	23086.72	25677.3	20561.12	11984.43	27046.53	15786.12	32972.28	26942.45	25165.09	11946.6	5802.337	39056.46	26002.62	125657.1	45933.76	211194.3	129762.2	372591.7	160695.9	22140.61	102517.2	470350.1	139516.5	92810.73	219132.1	273897.9	502639.6	715776.7	124246.4	136584.7	55763.47	134309.5	732680.2	226651.6	379030.5	116437.4	113196.2
4-Acetamidobutanoate	341190.5	505248.1	483888.3	342589.1	261268.9	431718	634614.2	427019.4	571414.1	388981	581436.6	444273.4	249375.9	849739.2	855448.5	436563.5	516126.7	668952.6	854082.6	386227.9	466241.8	837526.5	550065.2	595755.4	612366.6	329227.8	368657	600412.8	447152.7	479587.6	362562.4	511514	477271.5	874215.9	2003869	621383.8	287402.3	360250.5	580173.1	519849.4	676866.6	486118.2	667078.8	443267.5	580453.1	392734	261324.9	437725.8	490371.9	370196.3	372291.9	345531.4	466983.9	786679.2	1047619	594801.4	484321.7	807008.5
N-Acetyl-L-citrulline	55937.83	71979.72	28924.09	34743.77	42560.2	75987.23	124805.8	33034.52	33454.14	22394.51	15781.87	69645.38	40680.54	30927.14	134366.8	54653.89	40333.15	57064.86	10071.5	58209.35	33574.46	54037.66	32521.12	32452.97	106979.8	66374.25	89877.41	64255.75	21755.34	45016.44	56582.86	37597.83	34305.04	38174.17	20896.16	29486.66	10490.47	10370.58	17320.13	16234.67	20927.74	35623.31	24179.8	31886.04	35372.2	17989.34	5884.966	18347.33	8623.751	13434.42	19301.12	38307.01	40058.18	25694.53	28599.83	43203.95	33578.82	31960.17
trans-4-Hydroxy-L-proline	660931.8	676076.1	690974.8	702134.6	390597.9	582087.7	822704.8	762887.1	541243.6	438203.8	867038.5	633961.5	783065.9	601580.8	915685	679861.2	825248	992557.8	633820.3	679074.1	862214.6	592153.1	705469.2	455032.7	799228.2	374030.9	485110.4	425476.5	546162.6	784674.7	741263.3	696479.6	913872.2	496108.3	349526.2	540507	432125.2	515277.9	703167.7	729969.9	743432.6	1902204	996295.6	450575.3	451940.9	537943.8	643742.5	445167	547642.2	613462.9	699419.3	934645.3	1270013	341252.9	246133.1	959234.1	754530.9	329393
Pantothenol	2555036	3581817	2546204	2327134	1861964	3191357	2990463	1781478	2573180	1522575	2266923	1801081	1595296	2261638	2125364	1561078	1689510	1768161	3106326	1013310	1516007	1108195	1019140	1724465	1781082	1123445	1361465	1417761	2366902	2499020	1965124	2451018	2541392	3908620	3875283	3666904	2318265	2339829	2336598	2836165	2651885	1991901	2050262	2240697	2234443	2569761	1254106	3825240	2176464	1263338	2036911	788711.3	1239480	2939249	1764681	1602323	1811948	2451838
Pantetheine	8163.663	6110.977	15038.43	13552.11	17077.85	10517.82	13693.89	25264.47	15110.73	24202.78	31827.58	6949.75	7510.151	14594.15	5611.303	23223.81	14827.69	25660.62	41054.79	7274.289	14699.37	11730.08	7893.799	8874.021	16885.28	10980.55	9889.462	11650.98	18162.38	17615.76	11757.31	7951.164	10778.51	14888.2	11858.91	10907.47	26124.68	38688.14	33000.58	31042.1	15996.77	12480.9	29159.95	19892.56	21612.5	44676.53	34881.44	49758.82	45717.66	20890.1	20620.02	8894.503	18895.39	19044.17	27926.49	25308.41	42060.3	34509.79
D-4--Phosphopantothenate	561759.4	632340.1	493597.1	526673.7	601532.8	648273.3	430856.5	546220.8	543651.9	365721.5	516271.7	268792.9	331633.7	662825.7	556697.8	371821.2	357297.1	384984.1	723382.5	418152.1	336846.4	270327.7	224075.8	387748.7	412223	195898.3	217303.7	267456.5	561531.1	830145.8	627592.7	338851.2	703748.8	826368.2	1139710	905798.2	411354.8	435019.6	725634	716819.2	614292.4	695403.2	419596.2	787667.2	588162.5	495176.4	460405.5	426996.2	715757.8	538919.5	591711.4	381713.2	640737.8	618113.1	471251.4	688101.7	309139.5	531181.5
Taurine	149126800	154239400	139398300	115682900	118215000	143817600	139811200	151321700	148942000	100644800	130180900	142284600	107060000	134605500	130282600	134086300	135266000	139945800	180362200	95545500	148667900	135085300	101638900	109255400	161254600	122601500	150007800	150264900	110412700	141670500	99605270	95545280	125457000	137943300	167493600	190840400	117231000	105440900	147090600	146549500	136048300	118433500	105685800	129375400	170191200	143064200	120493200	166514500	138794900	142371400	126522500	113775600	137628400	177351200	126575100	129481700	156188400	112392000
3-Sulfino-L-alanine	478361.3	405024.5	360963.8	359887	162949.9	440755.3	436706.1	356069.2	346702.3	61800.89	250248.2	363738.6	486860.8	427948.2	304661.2	310301.8	371405.5	499863.1	338680.3	98138.18	344570.1	302038.5	119219.9	432167.7	547471.6	122040	306819.1	195549.6	191512.6	425271.8	280781.4	350574.5	218138.2	222239.2	239664.8	425982	120966.7	235397.2	282098.1	192474.4	328072.4	195306.2	233851.1	162756.6	331414.9	231343.3	71413.41	238934.7	247401.2	248642.7	311013.7	412904.3	222644.5	388720.1	372612.4	247099.3	358504.8	240296.7
Thiocysteine	28393.47	52111.93	6465.535	27256.35	17689.96	66530.49	62034.41	19276.7	28365.88	11157.26	8240.272	12090.13	25674.15	33139.94	31346.15	20039.08	26514.99	23456.54	24544.67	28917.64	18717.55	15566.96	0	45312.89	53971.97	10283.04	20296.88	37488.86	27044.8	61413.69	47993.07	8978.003	22984.07	30382.81	28711.16	52800.04	0	0	0	0	22500.09	4605.084	0	7398.859	9271.123	0	0	7430.885	5130.653	0	18374.22	33081.68	9196.017	42257.08	20917.4	6606.774	9563.829	22916.53
3-Sulfocatechol	250564.5	436141.3	243293.3	87388.9	91217.81	340424.9	241397.1	203875.4	128438.8	97919.66	384270.9	242115.8	142287.7	29992.65	103212.4	166269.3	661947.8	440089.8	63314.68	52719.23	198827.4	426342.1	258364.4	38132.33	48979.03	251702.8	334133.3	13352.1	151197.7	152832.7	622338.2	710862.9	516454.1	53294.2	0	135508.6	102539.5	413409.2	356186.8	235753.5	548565.3	332086.7	488960.2	133287.4	594589.4	220146.8	227570.2	138241.6	133017.6	170059.3	185257	392411.2	293110.3	156518.6	534804.1	23120.48	137031.1	0
5-Hydroxyindoleacetate	137976	190301.1	125421.7	87371.04	77288.1	113289.1	132894.7	113600.3	30740.7	43821.53	59100.97	61258.17	63403.44	77437.26	156637.4	36013.96	90535.12	131462.8	34616.77	101300.3	44150.27	87592.12	139600.1	26392.99	127603.4	69394.31	101924.4	73728.69	73011.34	98699.72	83893.99	66414.25	65024.89	68853.3	61468.19	150895	30131.2	28931.4	45539.88	50884.84	70128.88	53028.56	50414.17	70432.32	63972.36	37027.77	12643.38	38441.87	24343.87	13344.09	70811.62	38064.76	33212.2	34187.83	43759.27	40292.69	21481.63	58419.4
Indolepyruvate	23712.64	46687.61	17587.4	16250.65	23804.3	20104.78	18054.43	20110.9	15234.02	19149.68	22414.72	34015.91	27879.67	34944.25	19630.2	23014.34	17260.35	23255.08	32165.24	21854.03	13525.3	43917.1	41898.37	14641.15	32103.02	35743.02	14517.95	22149.87	32583.59	35895.79	69120.33	23260.6	26149.86	36254.34	22447.08	21381.4	24524.08	6761.995	9911.32	49228.44	57726.96	28915.03	21944.57	29129.23	32365.42	24639.78	37052.17	9583.235	16495.7	21094.32	41537.42	52649.68	26832.51	15375.14	66660.31	33255.14	36894.85	11960.07
quinolinic acid	424562.7	301507.9	278481.4	381354.2	386717.2	596338.3	440140.9	371735.7	419064.5	209955.3	393490.9	350412.8	450801.4	340748.5	200333.8	276568.9	474509.2	463034.3	310088.1	120772.1	320609.7	449740	194157.9	365140.9	377211.2	273034.2	383943.7	419152.6	281399	253636.5	284811.2	434376.6	427438.3	402319.2	592190.6	797369.5	755604	527067.2	312032.7	221035.7	308077.7	348062.1	249985.8	378528.9	678859.8	330511.4	295510.8	639737	306259.2	620854	458829.3	582395.1	533028.6	530836	733334.8	383957.7	801107	774192.2
g-Oxalo-crotonate	230283.9	167193.5	177846.7	140084.7	168858.3	178821.7	226879.6	209195	0	137479.2	161423.1	123432.1	166160.9	201413.4	166557.5	199796.9	164327.8	149702.1	177224.1	144618.2	132355.1	0	0	139407.7	163695.9	89684.93	142448.6	115706.4	150840.2	214530.5	179307.1	137513.5	0	0	148607.1	175503.5	169393.5	141703.7	202595.5	0	0	209539.1	125058.2	200494.9	181106.7	0	148469.4	113526.3	174633.9	174870.8	250441.1	134949.3	143145.1	175166.9	126312.6	135253.5	165630.9	100931.4
3D-(3-5/4)-Trihydroxycyclohexane-1-2-dione	131941.9	109176.7	103378.3	72136.45	110832.5	141812.1	169465.7	127211.1	87618.12	116105.5	148012.9	100073.2	117455.1	106562.9	81680.13	156731	106115.6	162411.1	169572.8	86397.4	164534.8	168698.3	126714.5	99616.81	172026.5	138072	79812.81	79354.3	95119.8	151119.1	128293.4	88374.82	95854.44	109673.5	99731.99	109016.9	113238.4	124765.4	103186.7	104106	140751.8	122851.9	138135.7	100697.2	150608.9	161846.7	129508.8	74497.75	123934.5	95937.7	97749.34	120473.9	151524.2	134401.7	191575.5	106161.9	209706.7	87604.19
Glycerol 3-phosphate	15955660	5940024	12051640	8008688	14575760	11246140	9131319	12386610	10490030	14516610	16048200	4510964	5956842	16221640	10137620	14874320	18568420	17842180	31991870	11146250	12106550	13759860	7500122	18156410	12023420	10884030	8988845	14659990	17589310	19175420	15628690	12399150	16338710	18295390	26583810	24111390	16606440	18916000	26429110	24990080	16570920	16327880	15917510	20779720	20843500	18738890	16159510	13781190	27288880	17510060	19863630	11724060	24087850	25530610	20559360	21755420	21081670	25940170
Ethanolamine phosphate	10517500	9910723	10733320	7965308	7447546	10176280	7452198	8457312	8040660	5641214	9844787	9660817	7314574	8427888	7992686	7412584	8449233	7647418	11035340	8647350	10564200	8709367	8275118	8709213	10405420	8041986	9025992	7626846	6562136	9154352	8963709	7756232	7838568	8209698	9270409	10819950	5824294	7669090	10496110	9468604	12049130	8874296	9469258	8121178	9180581	7498344	6894812	6953568	10076460	8929875	9066080	7870642	9248748	9588819	7817714	10137340	8887379	8161076
Sphingosine 1-phosphate	24726.57	29325.8	19686.57	35772.62	37492.68	25554.78	31201.24	17705.2	27588.27	17873.71	19951.58	23921.12	38681.56	20382.07	31340.42	21289.45	38637.97	16997.67	34159.25	14566.85	15376.1	15054.84	25163.8	15687.74	14682.15	23719.6	22635.37	11250.98	25053.31	20637.93	16904.14	37948.63	26330.08	22628.87	37676.25	19246.24	57304.92	30084.15	18252.75	28971.92	16325.28	19357.54	23023.1	16361.94	44866.49	21386.36	34918.05	49703.71	24864.86	23795.99	26725.04	16294.03	24298.42	25512.74	16874.09	23519.97	13958.39	27154.49
Butanoic/Butyric acid	253240.8	305189.5	261126.8	158601.2	154323.4	257451.9	357725	215088.9	266292.2	51039.47	382494.9	273508.8	215922.2	227209.5	225557.1	341896.6	268454.4	398251.5	289398.1	78983.99	307920.7	397457.1	120819.2	227506.1	410824.1	115942.9	189345.5	134323.8	90531.01	216536.6	162058	255789.8	183550.8	215435.9	240668	312775.5	157405.5	174231.9	312619.1	219887.6	226939.1	409299.1	225274	256643.1	422833.2	178068.8	95976.46	272233	254445.1	382436.2	325223.9	219717.7	432069.5	263841.9	221338.9	347989.9	573243	367016.2
Hexanoic acid (caproate)	972490.1	1251805	951499.1	1001435	415429.2	986230.5	1184365	894839.8	854828.8	234500	975350.8	1067037	898343.5	993901.2	748369.9	821405.4	1054282	1209323	1090824	355028	1116545	1125018	477540.1	795439	1263392	421725.7	778491.4	564506.8	422848.6	771979.5	526520.8	906380.8	513321.5	566062.2	625505.5	1048307	866064	740100.3	785941.2	660490.1	661758.8	871134.8	866147	412106.1	1183830	636352.3	507385.6	888957.4	814391.2	770812	733849.7	550945.5	1091506	875129.8	733486.2	764095.2	984494.4	707871.8
Heptanoic acid	623275.7	907247.7	887823.7	955742.5	386849.6	802030.2	952652.3	765854.2	688351.9	241929.8	711311.7	745860.2	770173.3	965055.5	652000	784367.1	911880	868402.1	901430	323672.7	1011368	862731	602564.9	683369.8	1122851	436416.2	695669.4	445065.7	436849.4	753266.5	623160.1	757188.1	420239.9	714348.2	570938.9	807734.3	711889.3	689837.4	713203.6	637970.2	517908.9	712216.3	606718.5	470603.4	830089.3	703711.1	478005	661332.4	722791.5	610162.9	583987.1	483752.2	866837.1	872178.8	639833	602780.9	881722.6	510022.9
Octanoic acid (caprylate)	991652.8	1422261	1080153	895363.8	427765.5	889858	1037530	620832.7	798364.1	235495.5	813464.8	833983.4	728664.4	938059.9	810861.7	894155.3	885413.6	883806.8	762913.5	369050.5	1036563	848433.3	811593.2	665603.1	860187.7	375193	661700.8	616724.4	477173.3	1081440	781493.4	945619.2	386911.4	722396.9	716246.3	1102105	832190	756242.2	644688.7	987391.3	698671.1	615386.5	452507.2	646882.1	921049.2	862626.4	492184.9	738544.5	848277.3	394103.6	641383	438053.6	1029979	992356.2	539264.2	701466.2	953803.3	697044.2
Nonanoic acid (pelargonate)	2917645	4125959	3462171	2584534	913436.7	1878364	2931464	1761270	1719419	613667.5	1572426	2290099	2203821	2418301	1918469	1936972	2496368	2326130	2520728	1335771	2664976	1817826	1979874	1637508	2715180	1588097	2209026	1259464	1420301	2330393	1901306	2255060	1569838	1796730	1628316	2401884	2048082	1570684	1840350	2561025	2103206	1799506	2042706	1363824	2387307	2384114	1454853	1746228	2130285	1600391	1609851	1215307	2857646	2689092	2031126	2560557	2502844	1946520
Decanoic acid (caprate)	335293	513209.5	319189.6	454192.8	225046.4	270293.5	537184.8	261541.4	276906.5	185568	315816.7	331398.2	331252.1	330381.7	337513.3	325268.8	366859.5	405105.5	527450.8	261819.6	520712	480980.4	350181.2	311525.4	438004.9	269147.2	247195.8	273043.8	291735.3	331812.2	352939.8	416386.6	259862.3	303939	288600.2	365728.9	372302.2	275917.3	323772.8	349386.6	319909.7	345042.5	364775.4	213114.5	372368.9	381828.4	215071.7	268510.3	404877.5	318309.4	211169	252242.3	422402	362616.7	424954	451798.1	340686.3	342969
Dodecanoic acid (lauric acid)	315993.2	433710.1	282207.2	344687.4	212772.1	265251.4	340497.7	270908.1	277624.6	207353.5	243859.5	328305.8	279976.9	228073.8	288842.6	324190.3	330656.7	333771.7	359676.2	112235.8	331548.4	273086	251389.2	228501.2	331793.3	210158.7	270639.2	202180	111584.7	334465.2	231825.9	316866.2	224442.9	226542.2	573868.2	345505.2	284795.3	282830.3	208333.8	287330.4	267008.1	298437.6	230204.7	257291.5	313763.7	318852.2	265133.7	266493	294508.5	229348.5	236557	205249.2	342383.7	335380	252512.3	338722.8	238978.5	398028.4
Tetradecanoic acid (myristic acid)	1140677	1167562	757535.4	2359398	1105262	962517	1185564	683577.1	1348019	497693.2	598768.7	906765.9	2158688	760173.4	1049291	734030.2	1032536	856293	895254.8	423240.8	784199.4	494076.6	646642.9	589744	590281.8	643867.6	779489.2	455999.9	718257.2	768415.6	882544.2	1591398	617188.7	826831.1	2626116	1022445	2170312	1013627	690519.1	1128159	603075.9	777331.8	664268.8	688224.2	1142521	545255.8	581796	1984464	656104.3	568745.8	660643.2	391882.8	634716.9	607041.8	533689.1	684950.2	584953.4	1506502
Hexadecanoic acid (palmitic acid)	24831110	20994470	15441570	30903840	23388240	19358030	20303770	17728590	24393730	10222520	14416850	15173560	29045340	17891020	17039280	12123160	16970310	17047140	20422590	10181660	14404640	13222290	10392550	13833390	13225030	12361550	13672060	9703194	16877070	19475690	27531950	24274670	12699010	20843530	34801180	22755680	42515900	22471990	19822950	17009240	21248300	12861630	9883567	12606040	23430850	11709320	10262980	27020890	15606440	10198400	14902030	7677446	9700729	13756720	12746080	10951080	11409600	24089630
Octadecanoic acid (stearic acid)	48559300	51159660	8321782	11944680	68895660	53850550	53150160	46036730	43650510	28709940	37373130	41045840	64239920	31971150	66752170	39701780	46808370	48104770	50637380	11882050	37640800	7722848	41146240	6301510	6330914	34525160	33925380	28582430	37293660	77449830	106966800	51993040	9208648	10618560	59965100	12080870	71210880	59850260	56813310	55022460	13490790	44213440	31239470	39235470	47872360	40092640	36588220	58476290	36940200	26384660	34512030	23579510	39106430	41278300	6096326	32254200	33905480	44569740
Tetradecenoic acid (myristoleic acid)	76570.62	57585.38	41837.67	154517.3	58817.32	55334.91	63512.94	52306.76	74902.84	21318.95	32681.88	61967.99	113319.9	41663.06	75356.8	39358.58	48752.89	38944.21	88433.99	33201	44823.66	36925.88	43556.01	54187.57	64159.11	44004.05	52685.44	45176.83	43978.82	51673.03	48212.94	65067.06	53059.34	75020.46	454534.2	63539.36	128970.1	44817.57	59092.8	53482.44	51294.54	32515.33	29486.12	40108.04	63263.89	42405.23	26656.05	83923.37	50320.54	28061.54	60975.42	20228	36524.23	57598.1	73626.97	83142.71	51998.5	331456.8
Hexadecenoic acid (Palmitoleic acid)	2912644	2194188	1666507	9035963	3629089	1998144	3163931	1111306	3503586	509881	708884.5	2261155	9292313	1196839	2796057	1382919	3452662	2023944	1482105	503798.6	800516.3	800802.9	708626.9	1080570	1275416	1337564	1508946	512298.8	1307954	1243478	2673256	4261826	1163744	1686643	4656466	2325358	21397060	5759958	1148979	2359369	911474.8	1162136	734290.1	792011	5164720	767015.8	1214236	6769328	1680666	1082272	1628290	485819.2	1410543	851018.9	810409	1096579	832457.8	3737133
Octadecenoic acid (Oleic acid)	12635970	10915750	8313916	28569030	16373720	9393005	13432670	6963546	16334860	4672800	4979610	9645429	34065840	7800870	12188450	6554644	14654910	10099720	11740710	3709153	5999350	6291118	5784970	6098440	8264794	6889894	7177654	4604446	8898637	7742160	12405680	19152530	7393990	10975440	22064930	11475980	48153650	16679460	7810552	10817040	8058374	7292212	6101068	5923926	22077980	6326430	8968807	38196600	8711669	6749264	9277738	4411090	6729772	7738452	6728524	7138348	5878374	16695400
Linoleic acid ((9Z,12Z)-Octadecadienoic acid)	18297700	16991500	12121070	43050180	17885220	12762460	15142860	8162992	17690370	5515868	6958878	13226360	59941180	8698240	18145510	10992270	17940410	9935156	16293600	5044189	7440216	8164750	9637615	6967298	8272022	9520549	9901471	5965884	15605040	12775760	18525720	33696230	9147493	12999370	37215760	14962780	67362540	32701130	11059860	17680110	10469210	13215170	7299754	6774158	29592560	8297878	9585398	45149210	12444940	8177450	10242850	5764620	12356210	10424240	7583322	10177360	6116496	23773960
a-Linolenic acid (Octadecatrienoic acid)	1186392	1136968	849037.4	3784463	1323680	760355.2	969830.6	467492.2	1301087	356712.3	466582.4	959539.7	5253726	608075.5	1409379	654607.1	1159024	803420.2	856710.6	283674.2	445231	554695.2	481037	475481.1	461507	556726.2	650533.4	288174.3	952415.5	743509.2	1223794	2702054	721003.1	680947.8	2939360	943405.9	7885238	3748760	573193.9	1294344	643911.2	993490.2	589020.7	504808.6	2041246	383478.5	545581.1	3067239	778445.8	337335.3	663495.1	354125.5	871392.7	554501.4	374899.2	412099.9	344922.9	1736177
Arachidonic acid (Eicosatetraenoic acid)	16479500	14953380	11805940	10511370	13618590	13677320	15973150	12707120	12055430	9586217	12200520	9849462	9578255	13107110	13535110	11510440	12029120	13480650	17766210	8372570	10378800	8987032	10214930	9294396	10642090	8829472	8957753	6529902	15857870	17674970	16903590	13057280	11404250	17664540	21776260	16283380	17291520	11260620	15267060	18650120	14395630	13923130	13485810	11813070	14923960	14645160	8729595	8963072	11560210	7893678	11144930	7250274	11259220	12552590	9149864	11929600	11011400	16773540
Stearidonic acid ((6Z,9Z,12Z,15Z)-Octadecatetraenoic acid)	72571.31	66419.15	67513.12	205992.1	78735.93	63251.16	66148.49	35734.36	63897.56	31028.47	34336	58695	284198.8	33794.21	73923.85	42246.56	59919.33	46143.02	52256.28	15814.82	23756.33	27845.03	31386.76	34610.39	26560.94	38822.47	38448.44	13530.34	48920.86	37995.66	53134.73	116093.4	46782.28	47508.85	362101	65566.74	334296.8	212322.5	35121.23	73340.61	40440.56	57972.74	36479.89	31251.27	85340.68	20107.76	24392.52	101554.6	36331.97	16446.56	34710.29	20207.49	50394.8	32772.06	31066.72	26964.67	19181.18	139689
Docosahexaenoic acid	8906252	8006796	7105774	6154224	6939598	8757533	7369924	7328666	7129408	5552784	7006928	7626410	5510910	8327536	9733213	6424210	5728352	6405778	10949040	5065102	7095486	4928836	7727736	7155356	7276064	7810198	7509516	5314912	6609938	9456854	8220704	7171810	5777230	8888067	21656370	10573240	8451036	6365372	8865519	7166736	9830767	6153528	5682252	8977955	9987135	8101278	5572728	5882140	7240872	4690650	5951656	3726994	5995378	7053986	6728956	7910402	5042314	8386264
Dodecanedioic acid	124160.1	109303.2	101778.8	91600.51	100408	90438.09	65463.65	76416.32	79665.34	100337.8	101638.6	89642.09	64848.52	77305.64	81640.73	70681.88	64039.27	85011.62	139740.7	96497.88	77965.73	99758.84	79956.61	83253.27	84954.54	69693.83	60062.98	89163.6	84808.43	109867.7	76642.6	89305.24	55101.77	103991.2	52608.16	68359.73	70960.18	74474.93	99187.73	98004.37	79517.42	114432.4	68378.2	108477	84197.8	75641.29	93025.12	65929.3	57502.77	60367.96	54155.81	52048.02	68967.62	66749.07	62657.84	50284.7	62827.71	50060.69
Adrenic acid (7,10,13,16-Docosatetraenoic acid)	460650.8	426639.1	348372.1	366243.1	310888.3	358809.8	589129	303405.2	355858.2	163176.2	270337.3	360830.7	360583.5	331877.8	378167.8	479894.6	236600.6	349999.4	410874.2	199450.3	225010.8	305312.3	276534.1	300575.6	456293.1	263245.1	385090.8	227645	404293.4	393074.5	447452.2	815176.8	309805	408658.1	815955.3	490370.2	3190046	324454.2	397795.5	459761.6	407801.2	237407.3	340497.8	348579	429563.1	409231.2	253777.5	365939.1	253449.3	209054.7	321774.5	198485	233516.1	367728	305862.5	457568.5	319748	777668.8
Eicosapentaenoic acid	1903585	1971324	1774555	1657926	1663986	1877314	1670086	1607719	1750621	1150852	1520794	1359782	1754363	1087482	1562832	1438506	1084165	1399506	1786360	778185.2	1112999	1099686	1026288	1202308	897025.7	1167743	1154637	520438.6	1613401	1453910	1224056	1485750	1380684	1636633	3656355	1891453	2485971	1571043	1671574	1950615	1363705	1340571	1335164	1175756	1521695	1035984	889333.2	795968.8	1327333	758748.2	1057147	753431.2	1081131	1691207	1043042	1187866	782825.2	1331493
(8Z-11Z-14Z)-Icosatrienoic acid	1275325	1386048	1527407	1522760	1000944	1275125	1398691	1155822	1241235	707638.7	1031029	907671.4	1178904	863010.6	1133834	972170.2	786735.2	960413.7	1419904	521682	812212.8	864560.7	594560.9	726554.2	861547.2	609612.2	697484.2	387236.8	1078491	1447054	1522087	1456278	1216828	1226668	1722865	1332354	1993665	997491.2	1412162	1767071	1191543	1177325	986266.5	871024.9	1229393	971924.4	550156.7	786436.2	822619.5	562481.8	801089.6	568139.3	941723.8	1004998	773353.2	900429.2	583464.5	1022619
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid	1060790	1118734	968685.6	1110856	815990.8	1273010	1086024	1097559	1043214	521339.8	563170.6	1137350	858722	932690.3	1042634	980914.1	664598.5	803017.2	909339.1	564668.6	526432.6	546078.7	719441.9	831462.7	938734.5	819056.2	1227451	507846.8	754454.8	957732	788056.7	944565.1	674900.3	1164156	2907733	1183504	2853613	865192.5	847614.9	865327.5	920209.3	612700	587605.8	957261.6	1060260	675126.9	428632.1	778367.9	525091.8	431575.9	566469.8	369722	442339.9	875057.4	668750.8	906466.2	522803.7	1149824
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	CmpdID	parent	medRt
ATP	C00002	505.9882	0.5509101
ADP	C00008	426.022	0.5808856
AMP	C00020	346.0558	0.6551141
dAMP	C00360	330.0594	0.5656999
Adenine	C00147	134.0459	0.6851479
GDP	C00035	442.0174	0.5697646
CDP	C00112	402.0108	0.5604361
CMP	C00055	322.0443	0.6009432
Cytidine	C00475	242.0796	0.6500202
dTMP	C00364	321.0439	1.760279
UMP	C00105	323.0286	0.6139758
Uracil	C00106	111.0186	0.6749267
IMP	C00130	347.0395	0.6303365
(S)(+)-Allantoin	C02350	157.0356	0.6736896
Urate	C00366	167.0201	0.6466702
Pyridoxal	C00250	166.05	0.6945916
4-Pyridoxate	C00847	182.043	0.6710085
Adenylosuccinic acid	C03794	462.0666	0.5350108
UDP-glucose	C00029	565.0475	0.5612492
ADP-D-ribose	C01882	558.0643	0.5862635
NADPH	C00005	744.0812	0.5479063
NADH	C00004	664.1122	0.6493953
Phosphate	C00009	96.96812	0.6143621
Diphosphate	C00013	176.9348	0.6043113
D-Glucose	C00031	179.0552	0.6515577
D-Glucose 6/1-phosphate	C02965	259.0223	0.5808513
D-Fructose 1-6-bisphosphate	C00354	338.9884	0.5480118
D-Glyceraldehyde 3-phosphate/Glycerone phosphate	C00118	168.9893	0.5862494
2/3-Phospho-D-glycerate	C00631	184.9846	0.5608671
Phosphoenolpyruvate	C00074	166.974	0.5576046
Pyruvate	C00022	87.00731	0.6464832
Lactate	C01432	89.0229	0.6303027
Mannitol/Sorbitol	C00392	181.0709	0.665131
D-Ribose	C00121	149.0446	0.6173452
D-Rhamnose	C01684	163.0602	0.6772999
D-Arabitol	C01904	151.0601	0.6771112
Citrate	C00158	191.0187	0.581645
2-Oxoglutarate	C00026	145.013	0.5837029
2-Oxoglutaramate	C00940	144.0289	0.626738
Succinate	C00042	117.0179	0.5815647
Fumarate	C00122	115.0022	0.5724436
Malate	C00149	133.0128	0.5707127
2-Hydroxyglutarate/Citramalate	C02630	147.0287	0.5796972
D-Erythrose 4-phosphate	C00279	199.0006	0.6192614
Sedoheptulose 1/7-phosphate	C06222	289.0332	0.5866069
alpha-D-Ribose 1-phosphate	C00620	229.0115	0.5918031
5-Phospho-alpha-D-ribose 1-diphosphate	C00119	388.9424	0.5896862
Glutathione	C00051	306.0763	0.6319199
Glutathione disulfide	C00127	611.1446	0.5576568
5-Oxoproline	C01879	128.034	0.6278957
S-Glutathionyl-L-cysteine	C05526	425.0805	0.5972
Ascorbate	C00072	175.0238	0.6189451
Dehydroascorbate	C05422	173.0081	0.6816247
gamma-L-Glutamyl-L-cysteine	C00669	249.0549	0.6222954
5-L-Glutamyl-taurine	C05844	253.0498	0.6073585
Cystathionine	C00542	221.0596	0.6357662
Phosphoserine	C02532	184.0011	0.7879418
3-Phosphonooxypyruvate	C03232	182.9668	0.7414682
Argininosuccinate	C03406	289.1152	0.6006809
N-Acetylneuraminate	C00270	308.0987	0.6212895
N-Glycoloyl-neuraminate	C03410	324.0936	0.6104892
alpha-D-Glucosamine 1-phosphate	C06156	258.0382	0.6026508
1-4-beta-D-Xylan	C02352	131.0336	0.598686
UDP-N-acetyl-D-glucosamine	C00043	606.0743	0.5625122
CMP-N-acetylneuraminate	C00128	613.1403	0.5602371
Phosphocreatine	C02305	210.0279	0.5640261
4-Acetamidobutanoate	C02946	144.0654	0.6811225
N-Acetyl-L-citrulline	C15532	216.0984	0.6457076
trans-4-Hydroxy-L-proline	C01157	130.0498	0.6602628
Pantothenol	C00864	218.1028	0.6802424
Pantetheine	C00831	277.1229	1.748563
D-4--Phosphopantothenate	C03492	298.0696	0.5670785
Taurine	C00245	124.006	0.6501779
3-Sulfino-L-alanine	C00606	152.001	0.6267549
Thiocysteine	C01962	151.9834	0.6374785
3-Sulfocatechol	C06336	188.9854	0.6808046
5-Hydroxyindoleacetate	C05635	190.0531	0.6801042
Indolepyruvate	C00331	202.0505	1.728973
quinolinic acid	C03722	166.0164	0.6525844
g-Oxalo-crotonate	C03453	157.0119	0.8600541
3D-(3-5/4)-Trihydroxycyclohexane-1-2-dione	C04287	159.0288	0.6456859
Glycerol 3-phosphate	C00093	171.0053	0.596215
Ethanolamine phosphate	C00346	140.0106	0.6262293
Sphingosine 1-phosphate	C06124	378.2398	3.118023
Butanoic/Butyric acid	C00246	87.04369	0.6858337
Hexanoic acid (caproate)	C01585	115.0751	1.787246
Heptanoic acid	C17714	129.0908	1.94692
Octanoic acid (caprylate)	C06423	143.1065	2.043947
Nonanoic acid (pelargonate)	C01601	157.1221	2.124904
Decanoic acid (caprate)	C01571	171.138	2.203593
Dodecanoic acid (lauric acid)	C02679	199.1697	2.388937
Tetradecanoic acid (myristic acid)	C06424	227.2012	2.658732
Hexadecanoic acid (palmitic acid)	C00249	255.2326	3.075253
Octadecanoic acid (stearic acid)	C01530	283.2639	3.705987
Tetradecenoic acid (myristoleic acid)	C08322	225.1855	2.448919
Hexadecenoic acid (Palmitoleic acid)	C08362	253.217	2.704122
Octadecenoic acid (Oleic acid)	C00712	281.2482	3.121148
Linoleic acid ((9Z,12Z)-Octadecadienoic acid)	C01595	279.2326	2.763288
a-Linolenic acid (Octadecatrienoic acid)	C06427	277.217	2.535243
Arachidonic acid (Eicosatetraenoic acid)	C00219	303.2326	2.657023
Stearidonic acid ((6Z,9Z,12Z,15Z)-Octadecatetraenoic acid)	C16300	275.2014	2.395329
Docosahexaenoic acid	C06429	327.2329	2.550362
Dodecanedioic acid	C02678	229.1443	1.82049
Adrenic acid (7,10,13,16-Docosatetraenoic acid)	C16527	331.2643	2.950038
Eicosapentaenoic acid	C06428	301.2171	2.469137
(8Z-11Z-14Z)-Icosatrienoic acid	C03242	305.2486	2.849968
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid	C16513	329.2486	2.678176
METABOLITES_END
#END