#METABOLOMICS WORKBENCH micaelaroy_20211227_133643_mwtab.txt DATATRACK_ID:3011 STUDY_ID:ST002035 ANALYSIS_ID:AN003310 PROJECT_ID:PR001288
VERSION             	1
CREATED_ON             	January 3, 2022, 7:58 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 (Heart)
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=AM7-1
SUBJECT_SAMPLE_FACTORS           	-	2	Treatment:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM7-2
SUBJECT_SAMPLE_FACTORS           	-	3	Treatment:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM7-3
SUBJECT_SAMPLE_FACTORS           	-	4	Treatment:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM7-4
SUBJECT_SAMPLE_FACTORS           	-	6	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM7-5
SUBJECT_SAMPLE_FACTORS           	-	7	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM7-6
SUBJECT_SAMPLE_FACTORS           	-	8	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM7-7
SUBJECT_SAMPLE_FACTORS           	-	9	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM7-8
SUBJECT_SAMPLE_FACTORS           	-	10	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM7-9
SUBJECT_SAMPLE_FACTORS           	-	11	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM7-10
SUBJECT_SAMPLE_FACTORS           	-	13	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM7-11
SUBJECT_SAMPLE_FACTORS           	-	14	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM7-12
SUBJECT_SAMPLE_FACTORS           	-	15	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM7-13
SUBJECT_SAMPLE_FACTORS           	-	16	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM7-14
SUBJECT_SAMPLE_FACTORS           	-	17	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM7-15
SUBJECT_SAMPLE_FACTORS           	-	18	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM7-16
SUBJECT_SAMPLE_FACTORS           	-	19	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM7-17
SUBJECT_SAMPLE_FACTORS           	-	20	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM7-18
SUBJECT_SAMPLE_FACTORS           	-	21	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM7-19
SUBJECT_SAMPLE_FACTORS           	-	22	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM7-20
SUBJECT_SAMPLE_FACTORS           	-	23	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM7-21
SUBJECT_SAMPLE_FACTORS           	-	24	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM7-22
SUBJECT_SAMPLE_FACTORS           	-	25	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM7-23
SUBJECT_SAMPLE_FACTORS           	-	26	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM7-24
SUBJECT_SAMPLE_FACTORS           	-	27	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM7-25
SUBJECT_SAMPLE_FACTORS           	-	28	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM7-26
SUBJECT_SAMPLE_FACTORS           	-	29	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM7-27
SUBJECT_SAMPLE_FACTORS           	-	30	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM7-28
SUBJECT_SAMPLE_FACTORS           	-	31	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM7-29
SUBJECT_SAMPLE_FACTORS           	-	32	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM7-30
SUBJECT_SAMPLE_FACTORS           	-	33	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM7-31
SUBJECT_SAMPLE_FACTORS           	-	34	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM7-32
SUBJECT_SAMPLE_FACTORS           	-	35	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM7-33
SUBJECT_SAMPLE_FACTORS           	-	36	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM7-34
SUBJECT_SAMPLE_FACTORS           	-	37	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM7-35
SUBJECT_SAMPLE_FACTORS           	-	38	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM7-36
SUBJECT_SAMPLE_FACTORS           	-	39	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM7-37
SUBJECT_SAMPLE_FACTORS           	-	40	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM7-38
SUBJECT_SAMPLE_FACTORS           	-	41	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM7-39
SUBJECT_SAMPLE_FACTORS           	-	42	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM7-40
SUBJECT_SAMPLE_FACTORS           	-	43	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM7-41
SUBJECT_SAMPLE_FACTORS           	-	44	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM7-42
SUBJECT_SAMPLE_FACTORS           	-	45	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM7-43
SUBJECT_SAMPLE_FACTORS           	-	46	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM7-44
SUBJECT_SAMPLE_FACTORS           	-	47	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM7-45
SUBJECT_SAMPLE_FACTORS           	-	48	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM7-46
SUBJECT_SAMPLE_FACTORS           	-	49	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM7-47
SUBJECT_SAMPLE_FACTORS           	-	50	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM7-48
SUBJECT_SAMPLE_FACTORS           	-	51	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM7-49
SUBJECT_SAMPLE_FACTORS           	-	52	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM7-50
SUBJECT_SAMPLE_FACTORS           	-	53	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM7-51
SUBJECT_SAMPLE_FACTORS           	-	54	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM7-52
SUBJECT_SAMPLE_FACTORS           	-	55	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM7-53
SUBJECT_SAMPLE_FACTORS           	-	56	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM7-54
SUBJECT_SAMPLE_FACTORS           	-	57	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM7-55
SUBJECT_SAMPLE_FACTORS           	-	58	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM7-56
SUBJECT_SAMPLE_FACTORS           	-	59	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM7-57
SUBJECT_SAMPLE_FACTORS           	-	60	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM7-58
#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                   	Heart
#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
ADP	1101632	1782612	927962.5	899050.5	1269242	1587564	2620621	955646.3	1001824	1608954	1439012	504998.4	2739664	1925171	708540	768830.2	614968.4	1603242	1522813	3426794	1354449	944250.1	2077975	1788953	1062442	2656047	2645018	1058354	1155954	1451224	877291.5	933379.4	510646.2	1536120	374434.7	1367634	794780.2	872282.2	884159.8	687982.3	1185376	670941.7	1049592	404255.4	623737.8	698868.9	499359.9	816653.2	1116612	984103.3	1257321	1052985	1556599	1604248	670872.8	2725624	398909.8	1239241
GDP	56558.89	56895.27	8942.08	31257.59	48744.32	48582.61	48327.48	22361.7	36283.61	41009.32	42668.94	8561.231	50931.36	64146.47	35309.25	21252.96	23062.38	37595.84	48510.57	87107	93373.46	32473.16	77713.06	92484.9	37312.06	53456.62	64995.05	26805.19	39770.51	48727.25	38869.92	12309.32	32696.57	38165.55	13024.78	29184.97	7424.337	5159.473	20390.03	7488.283	24829.59	8889.897	13280.36	13076.61	14171.92	11435.02	13058.5	11561.89	25068.37	34324.16	36774.44	22850.22	46394.41	23573.2	17494.19	35404.1	10115.94	24344.74
CDP	18198.87	35588.69	21971	12353.13	27696.34	23946.73	38391.52	19295.03	21266.6	26396.02	30331.23	7374.973	38606.97	40693.8	7063.629	7501.035	2656.323	43632.57	34921.35	57400.59	27745.79	9489.878	30733.11	46858.06	8991.038	20785.69	19547.03	4365.105	26689.78	22164.06	15208.68	2357.626	7226.816	27130.69	3293.662	14271.76	0	1244.925	4742.209	0	6191.59	2965.719	5924.041	9036.498	8938.419	0	23617.22	7271.031	4100.694	12557.75	28227.21	14197.78	22324.01	4399.638	6287.248	19303.64	14087.52	13193.76
CMP	94638.13	52073.58	25447.23	18304.29	49739.38	41981.3	65655.73	31683.75	70440.76	70415.38	29295.55	13345.78	53285.39	106370.8	69034.65	80957.73	77547.26	100325.9	174028	113817.8	80874.91	45936.44	58244.08	86552.71	137329.1	170170.6	47885.02	87295.98	214748.2	37208.45	76047.04	103937.5	142525.8	88782.45	39019.46	134305.2	93234.91	114239.7	146404.1	105685.9	133560.3	44425.16	78355.87	91951.94	105563.8	165835.2	94048.48	126452.7	160646.8	133603	132099.6	111212.1	121874.9	134683.8	92526.54	42995.93	106288.8	108406.4
dTMP	221044.2	311556.5	149876.2	117318	139935.6	166695.6	103147	98613.53	95794.1	154668.9	185067.9	76731.61	74844.09	94839.12	95826.85	65614.48	168012.1	42191.11	38056.26	90629.46	144289.9	78461.46	133658.1	86700.54	73061.84	56379.86	109597.5	83439.01	283792.3	162274.9	465003.8	295055	252052	50261.15	0	93020.37	88531.91	189593.5	231904	242697	116655.7	282896.6	284423.4	138198.2	51752.3	61250.53	573969.7	82716.84	84113.01	235182.6	77188	67083.55	108808.7	140428.5	30357.94	6159.17	25821.07	17459.53
Uracil	1786060	1602143	1353176	1372447	916885	1559953	1501858	2620836	2042608	1222312	2072890	780085.9	1199246	1716433	1046271	1168440	961366.3	2076502	1864908	1084963	721580.5	1200568	787405.2	1457504	1634492	1151735	779289.1	1708666	1936631	1769279	1660595	1732149	1105309	2047393	1015822	726845.2	1791013	1607354	1239104	2153848	1507900	901941.5	947785.4	534070.5	987755.5	1986822	1175687	1668499	1829654	1318039	1436814	609397.9	970348.4	1575112	735604	407591.9	433782.3	771048.9
IMP	3824810	4873748	5591046	3461487	8308960	15847860	12704320	9099393	9205109	6580506	13862100	8796881	14315640	7882016	9574356	9496075	10526480	14739020	11791880	14524810	9579235	15927760	8102038	3650063	12511440	8457723	5270772	12823940	9752378	8688535	8999005	15410140	4127490	6742126	3245732	8703041	10375340	11828510	7959680	10248020	13574460	6542468	8742141	5479459	6445472	15946940	6307260	14179710	12909180	15328670	8875729	9582421	7923250	6802848	5610930	2330216	4034005	3044045
(S)(+)-Allantoin	447489.5	642235.7	421683.5	315000.6	426103	426564.6	445809.1	450541.9	667090.5	228595.1	340928.9	282133.3	276874.7	310729	206147.2	209116	362429.9	409356.2	333632.3	340250.5	242668.8	310098.8	370372.6	430716.2	510617.5	329401.4	381811.5	395353.7	246491.1	171170.8	378607.6	425010.3	371823.4	417308.2	224466.3	232363.2	367291.2	382575.4	303219.2	533871.9	410544	321150.3	386007.4	185107.1	182765.2	264186.8	308089.3	211860.3	277134.8	365239.8	311932.9	163899.9	363730.8	507047.8	236540.3	176510.3	234055.4	176625.2
Urate	12938110	5648334	4116756	2614547	11957520	5269172	6510292	2292884	6792550	2914271	3620184	1067745	1533092	9053543	6769900	1805120	4186598	2192988	2913138	5482066	6985904	1066220	8443189	7314962	12955850	4410324	4902237	2821377	16806190	9371098	8091092	6807870	15795820	8896383	1890621	4177827	8690488	3054795	12157420	6288348	5876344	7599454	9148249	7410012	3393316	5017372	6315170	10806540	3252660	11086080	5912610	3373670	5602154	9417517	3102888	3141378	5443852	1312034
5-6-Dihydrothymine	1153023	1364518	1681026	887726.2	874513.8	1573780	1600858	1396950	1586551	1181329	1383770	1262121	1677922	1405123	773856.9	1147447	1143555	1315916	1719299	1677638	1136106	1763819	1068014	748718	1480098	1436147	798339.3	2356452	1406377	1190259	1406092	1770694	1364103	1767606	984947.1	1300615	1437012	1427447	1588595	1361453	1604708	969479.4	1507033	894173.2	1119329	1645559	1266330	1989032	1670824	1612578	1651296	1676405	1019952	999061	738563.5	834008.7	1014916	1034865
Pyridoxal	16782.77	32960	27330.32	23280.16	8774.036	33328.01	41554.91	29391.04	25785.98	14323.24	40719.73	11145.75	43317.4	21926.24	14148.61	9491.911	7502.425	44247.47	26987.82	44105.23	7667.83	32985.46	20938.76	4102.68	26226.5	20986.31	8095.841	8098.287	34845.2	30730.21	38986.46	55792.71	13166.98	16748.5	10059.59	5451.564	9826.504	33972.95	21514.34	34581.14	32051.45	19669.38	24491.02	4208.251	6998.465	41692.59	17232.69	24143.6	27218.81	23479.69	17529.43	7003.466	21122.89	7667.553	4358.511	5650.658	3006.907	6523.91
4-Pyridoxate	52545.19	78810.12	90435.1	86148.37	80624.25	72662.98	85238.4	89234.98	71624.62	63098.63	78094.22	48355.77	59326.14	43402.96	106417.2	36307.81	58249.62	63598.63	66859.3	61885.32	81437.18	74814.91	49341.28	86479.38	31081.12	53612.85	24811.02	43799.83	59071.59	50007.11	43704.81	60546.14	165127	34991.59	60718.36	69352.88	74162.56	47545.22	52393.88	51981.66	49715.38	52858.38	74369.27	112662.5	63328.5	73635.91	95319.35	57123.39	25347.04	44792.21	59099.78	62235.73	70903.84	41406.24	43601.02	43234.12	81594.95	13450.66
Adenylosuccinic acid	260005.6	82033.19	41497.47	22809.35	66036.57	51611.41	98327.71	17142.67	39572.3	167766.7	35081.24	15967.28	124850.9	185436	49664.48	118395.8	126492.5	99015.04	364461.8	199649	123821.9	73339.07	72547.07	40599.57	354260.2	478329.8	19486.83	160470.5	769887	171713.1	172692.2	276041	173454.2	207871.4	85435.4	291980.5	1059088	1001378	694498.1	423971.3	1033419	143391.4	537626.2	299285.9	620817.8	410751.8	268531.3	416819.4	877435.3	283966	505723.9	269813.2	116704.2	479377.8	241774.3	161389	204436.2	201307.4
UDP-glucose	165836.1	179498.8	158252.5	107293.1	134363.2	191011.2	221647.3	135173.9	166221.7	138996.8	195133.5	98009.06	145923.5	196856	173355.1	149935.7	199024.9	191295.9	195872.5	199699.7	246183.5	206623.3	188222.1	385485.9	398750.2	265457.8	242383.1	220709.8	172883.6	134966.5	154219.5	142520	196920.8	134040.4	78820.83	124444.9	125133.6	131969.3	179665.9	183846.9	172698.7	124409.4	155732.8	130864.9	71264.02	157477.3	156206.7	268285.5	169967.7	246327	192163.9	157962.7	240466.3	318096.7	121868.7	110451.5	152313.6	175972.8
NADPH	28715.2	28381.13	32923.67	4591.625	16874.12	27148.05	46293.31	20492.04	10779.02	20055.79	30550.85	10520.42	31203.17	32129.33	10393.32	7038.377	8208.395	25352.08	44575.05	46521.95	8517.427	14561.45	15825.5	5878.323	34734.88	11544.5	5345.519	23746.79	24669.55	17657.21	17211.29	30809.72	6679.608	26164.68	21834.49	31252.74	12255.75	8503.513	20986.07	15861.81	20091.99	5271.122	4789.803	3707.451	18587.42	21750.29	3768.383	11234.65	21276.57	19931.59	42269.13	16175.12	9905.316	23379.4	4746.084	12397.86	4050.326	3542.6
Phosphate	77507120	86500380	62477980	51226930	54629680	79978180	72018360	63445570	62361780	61444900	79480540	41849200	80021860	77860420	42954420	51020440	60154560	79253940	92249290	87816330	58773320	75071410	59700290	43555980	87504520	79809860	54072960	82731070	90844160	64054350	75499590	81479520	52421210	69994710	51584880	47955730	82363540	85326440	78993260	72758270	79802860	49856230	78971900	40767820	51334750	78841450	64529390	74413220	90846180	65760180	73113340	52660430	64351720	69890780	42770630	39196170	42532420	54251240
Diphosphate	13197080	11427720	9833625	7742386	8798951	10426280	8440125	7846538	7692210	8034722	9453161	6109490	9306636	10126320	6739628	6451114	8470156	9562995	10295590	12965710	8873391	8994921	8443383	5205941	10340940	8857523	6676986	10529940	11772550	10163800	10703010	12677260	7102138	9747496	8389779	8717501	10187120	9537193	10565600	10228420	11380290	6185414	10412920	6582770	8584599	8131104	11433770	9580801	10387300	10647660	13757140	7667558	9030583	11678970	5723168	6127540	6332280	7342002
D-Glucose	889054.3	892820.8	617511.4	795534	909962.2	1013350	774241.9	921017.6	907277.1	735835	1044040	946523.6	562145.4	926868.3	1413942	1009007	1164714	785128.2	621295.4	648977.5	886434.8	990833.5	2064831	2074968	1316001	1029778	2099006	808673.8	915752.2	739330.7	903340.5	1102839	1653639	685147.5	266896.6	450212.4	1433661	860151.1	1609644	1111371	749131.2	1350897	1636606	905932.8	359313.9	639251.6	954578.8	1087998	595082.1	1478050	579227.3	557733.7	1324711	1445420	585940	334177	1186487	333348.5
D-Glucose 6/1-phosphate	760639.4	1929839	1464265	2412987	1278783	2662453	2414666	3140603	2751041	837370.2	2213512	1971402	1606724	1108956	1753647	3716144	2701844	2535629	882402.2	1646246	2055632	3355549	2824456	1509389	3107756	5738940	2172882	3029466	679318.9	932384.7	1511859	2286575	1473922	841746.5	1772239	2229056	8710019	7043732	1025912	2327284	3653055	1711632	3540307	1762210	2786642	3086881	2394230	4043880	2594253	1961566	1559163	2434680	1657802	2222710	2687020	2211360	1725600	3041888
D-Fructose 1-6-bisphosphate	349854.3	905855.8	1338170	166569.2	448443	510179	592348	520397	478379.4	168270.5	843130.6	413133.8	750811.7	701456.4	216017.6	169132.2	152538.5	514973.3	134392.7	972262.5	699711.9	142300.9	822586.8	488543.9	197510.5	361744.8	250150.1	148148.2	204765.3	242734.5	148882.5	53698.76	239329	160141.5	42768.46	96852.25	176047.3	92967.21	109516.4	125922.1	99273.38	49350.33	87879.99	122843.3	112807.3	71983.54	152619	76244.39	99859.09	373771.8	471983.7	243349.7	338472.6	160706.9	95458.09	112559.8	53033.22	29626.16
2/3-Phospho-D-glycerate	1270127	1182324	1083528	877731.3	1140706	1202620	1301794	941635.3	1329281	677948.1	1305524	888569.6	1020897	1288340	689867.5	592864.6	623564.8	1304438	763745.2	895940.3	1203555	511159.4	1131580	1050271	1158195	919063.8	938376.4	819327.2	1191642	864628.1	659768.7	872323.2	817464.8	583856.6	247128	561329.8	288523.6	658533.8	758910.3	987550.4	409351.7	396045	813639.2	766231.7	731334.5	1154585	792995.6	1107875	662379.2	1285065	1365654	829807.3	898793	1201768	502350.9	434864.1	690127.3	405248.4
Phosphoenolpyruvate	50204.72	84972.59	61005.17	59295.12	66492.63	81467.06	86743.34	68576.38	100624.9	22621.14	92249.54	85768.77	64275.94	71880.47	53689.73	44287.24	43217.06	82784.48	8790.23	51327.36	86117.6	39539.3	65964.84	75486.29	76571.5	59837.39	59294.22	69428.74	45488.78	41582.22	45849.33	71994.54	59379.12	31835.94	21120.07	32107.9	40660.16	81337.59	45951.89	82238.49	9150.808	18953.96	60938.75	51589.48	52675.26	92831.31	74504.66	94783.48	40152.52	77354.14	47459.12	44067.06	29110.68	75885.62	27705.27	28611.12	46247.07	35811.72
Pyruvate	1463628	1937348	1773502	1365438	1240690	1870936	1794664	1709140	2117064	1004824	1894873	1277146	1915003	1806500	1286634	1434409	1902174	2210376	1123032	1606209	1531474	1870356	1942058	1349260	1747866	1886151	2028542	1935730	1308069	1296241	1577123	1902783	1374091	1357140	912590	1011052	2021017	1881692	1431136	1712080	1314967	1479748	2483862	798995.9	887119.1	1956955	1526189	1582876	1641628	2630194	1372208	1035395	1718150	1983717	866790.2	887147.3	999182.7	1318004
Lactate	156611600	266428900	238334400	200533100	165267000	315887500	277772300	272575000	264683800	127588900	285774100	195074700	232783300	219883000	185887500	199131600	261615100	306215800	138349300	250435100	200260100	342988100	249263200	158794700	304888400	293186800	266069600	339756700	140668500	179059400	248864500	306735400	208306600	165507400	149187500	148808100	325352600	261436600	196068800	265290100	207328000	208153200	288730500	110203900	141729900	301180900	229752500	268269800	237725500	257745300	214427500	155816200	213074000	237284600	145780600	138877700	146846000	166124900
Mannitol/Sorbitol	314128.7	507085.1	710780.4	485128.7	162237.9	460401.7	623877.6	778171.7	644455.6	162186.2	608459.1	317512.7	447850.3	293951.5	316059.8	234372	478108.5	235143.3	97705.88	431395.5	573547.8	771598.1	828170.2	182570.3	609602.1	618616.7	564385.6	417298	320907.9	312530.8	760172.8	1091498	461801.9	160984.3	143128.2	284979.4	577942.8	409147.7	281683.2	582313.1	367412.9	395421.9	1502614	116307.2	124381.7	286817.4	791344.3	360203.6	276169.5	554479.2	497857.2	377568.8	301171.6	267734.8	99520.04	111485.9	195444.3	59670.92
D-Ribose	305981.9	576388.8	319417.6	308452	234127.1	427493.6	391502.4	608849.7	356535.9	206299.1	499666	234801	257186.9	225283.2	144706.5	171190.6	248032.8	451858.1	272673	317910.1	115654.3	238875.7	149929.6	137190.9	266487.1	209397.9	168327	90137.05	400833	202106.2	311107	422832.8	203621.1	356023.2	196470.9	134678.2	370128.5	312727.9	351906.2	371913.3	232988.1	167266.1	297843.7	94321.56	153559	239808.3	156446.2	255146.1	353353.8	159396.6	193280.5	137240.6	142070.3	294328.6	124358	41288.18	77785.98	43869.09
D-Rhamnose	33393.63	97709.02	29901.89	44173.12	27185.36	108390.9	95289.23	87294.23	79769.95	38685.05	81458.55	30946.24	59621.39	68650.56	38529.34	56166.12	99955.85	90198.1	67557.13	41358.61	27607.65	63628.04	35463.38	70131.4	110205.3	120314.4	84727.38	48669.06	62562.89	34033.14	52108.23	67540.52	49645.24	54457.05	35719.6	27189.2	107342.1	72969.67	62018.31	75558.87	44850.19	42668.12	76061	26420.23	20296.43	70298.68	37744.75	57335.26	107068.4	73777.16	33396.1	40776.05	51876.83	127372.5	34641.05	27875.84	32995.87	33525.01
D-Arabitol	684174.2	1062824	637172.8	449600.4	321853.2	530850.2	573112.5	904661.5	619381.8	304170.1	588169.3	257920.8	337702.3	274190.8	230171.8	198588.1	213276.1	429287.2	337684.6	430703	166220.6	324463.4	227684.7	193059.8	351858.2	290933.2	161119.1	143967.2	790725.2	556523.4	558153.5	731076.5	400481.4	548451.7	355164.7	302704.5	622746.1	644049	569799.1	563623.4	449221.5	291750.7	601219.6	157303.4	262488.8	345071.4	178119	345365.7	364681.1	262734.3	420189.3	197997	169290.2	375590	145001.8	63979.85	115230.3	90614.16
Citrate	13389640	5370576	4979892	3208120	5475342	4750180	3711741	2113914	3303926	4555492	4480598	1268248	2306423	6550254	2651172	1024760	3204803	3701703	3393409	4467590	6606636	1538486	4756431	5649944	4134433	2138592	5202086	2536034	9360847	8175440	5506864	3176426	3812509	3301016	845458.3	1275432	2429787	921425	5302716	2341786	1178099	3950482	4469800	2364346	2564598	1464292	2807009	3418413	2717513	6534666	7436486	1203743	5687598	6655826	543230.2	456900.3	1890006	276633.8
2-Oxoglutarate	377936.2	352478.8	353962.4	71001.65	231677.8	272360.3	207629.3	266018.3	260740.5	268583.2	221534.8	160684.5	165641.1	233075	93781.41	184961.9	224619.7	172155.2	336898.6	217000	150140.1	151412.1	244320.8	208846.8	259464.5	288030.2	273928.3	149748.4	389069.2	271290	265391.9	207211.5	159596.7	307315.6	48727.32	225735.9	338171.2	244026.1	209831.8	197391.7	221739.2	168868.2	154568.6	80508.59	266325.5	467061.6	200653.2	245874.5	513139.6	259498.5	266907.6	138661.9	238718.1	244236.3	160252	58621.56	106292	218842.2
2-Oxoglutaramate	89613.21	81824.41	81416.73	73272.01	65113.13	90845.46	90587.31	58742.51	80258.94	32906.96	115567.3	77358.19	66389.12	76233.62	45871.39	43312.88	68732.12	71151.89	34217.18	57414.77	97670.46	72070.3	74502.6	69387.98	72519.95	93398.62	62223.91	72670.71	80680.76	73870.88	80895.41	75835.74	70642.51	48606.69	31290.62	39845.49	114565.6	77210.88	76563.38	78200.12	62369.34	81008.57	97070.44	41624.34	39654.82	70825.07	96590.01	69701.52	61654.79	80973.05	74103.68	31354.89	74254.38	66612.45	36903.05	28683.03	54702.05	32099.81
Succinate	12539270	26069170	15028540	20359120	13913880	20449210	17609240	26175090	17782500	15490700	23560540	17176170	17891950	14379940	14791810	8760005	12658270	17649590	8804457	14744220	9598051	26328920	10677320	10308160	7588768	5853948	12867460	18305580	8063262	12235950	19397550	15008890	10472420	7297522	18979460	2819275	1801182	4602784	3092804	7182826	4200138	6174850	3722070	3635802	3797231	8024230	5055932	5622464	4533650	14800200	4893656	9506537	11138300	4556664	6562938	4916826	6596310	5748686
Fumarate	4071267	3171376	2851807	1806622	2208680	3446777	2988134	2814887	3315672	2777088	2737395	2353796	3507590	2742880	1716884	3119212	2770112	4057921	5023093	3879281	2408032	2844374	1703698	1337686	4167895	4601818	1686413	2126523	5439770	2752853	3174186	3195695	1678019	5045113	2171685	3034917	6055938	5026186	5153780	3918970	4615614	3299067	5072772	2470038	3469992	5336720	2149752	3718430	5400784	3242258	3765384	3258550	3237413	6328792	3166216	2734622	2746891	6016676
Malate	28851500	29821280	16201420	14013660	17603050	23291500	23406700	14638480	21815520	22082800	18560940	13663500	18861150	19320300	12887070	21328900	22993890	19177440	27329450	26147130	22757370	14550340	15724630	13481260	27514750	34880150	12553710	13411530	38622270	20293220	24207210	21586450	16827160	29830920	13764910	15715140	46310320	35586000	38146260	29894410	33893030	22975620	32762340	19859580	24436000	30589500	22979260	27541940	33607350	28824800	22593730	17503250	22101110	36135680	18761710	16972690	16800210	33056810
Oxaloacetate	32146.55	34689.75	24567.25	31117.48	15615.27	21465.42	15218.32	15781.33	14046.79	20880.66	28969.64	23176.79	19507.91	31337.45	25103.48	19156.36	32959.56	16344.96	38041.72	37651.24	21862.77	12925.22	17435.24	31379.48	30007.12	11940.14	35326.3	27144.35	33064.4	22933.3	31650.12	11235.9	23257.2	30564.85	15931.54	13350.41	36760.43	22449	44372.49	31689.68	12830.92	29964.24	38592.12	21693.55	25350.03	24723.78	32249.8	18621.55	27237.29	25137.9	32512.18	24755.13	39448.16	39767.14	15624.45	21353.76	16922.13	0
2-Hydroxyglutarate/Citramalate	752296.7	916872.1	895901.2	562897.1	508416.8	732908.4	794424.1	697169.8	750950.5	580184.2	1146332	548057.7	772752.1	598765.6	505187.4	610110.8	351626.3	704112.1	935304.8	631248.2	465444.9	559650.4	482683.9	423890.5	535671.4	555727.3	328271	684216	959391.8	707026.7	830922.8	749016.7	600444.1	593236.8	482297.7	535375.2	521238.3	534705.6	669875.7	830901.4	674515.7	609705.2	532388.7	360545	612093.2	846118.1	411159.4	648722.3	1195534	633933.8	802144	739602.8	537941.7	452953	433423.2	342917.8	366606	533892.2
D-Glucono-1-5-lactone 6-phosphate	18843.31	15990.75	11066.31	17912.94	7802.345	16410.71	9114.36	32660.95	24634.99	3000.987	18947.34	16750.09	7310.035	8946.978	13684.28	40936.07	8693.283	9618.293	7425.211	6412.385	17700.03	34717.38	17296.09	15756.17	30060.44	47928.55	20049.86	33260.1	12894.47	6339	10423.62	20011.11	9845.491	2473.311	18389.51	18214.73	81287.52	82643.35	4521.272	16111.31	33263.29	15146.59	33160.09	18407.53	29937.59	25992.27	26091.27	37092.18	35439.48	6516.648	16502.58	20625.7	6588.184	17374.48	22937.87	23323.41	15622.85	28335.32
D-Erythrose 4-phosphate	37730.92	54277.61	29088.08	45995	33634.79	75950.34	60991.46	25832.42	47306.44	11015.6	66286.32	10238.84	38284.24	44729.77	54817.71	39921.7	26814.59	53661.06	47893.83	51705.29	62395.34	21023.68	70896.02	60519.79	63421.11	80547.84	20995.52	10611.41	31947.78	33194.89	49229.02	24637.64	46703.49	7896.081	17911.9	30353.19	158215.5	58483.36	59643.08	71221.72	31274.72	9788.493	53756.17	43068.91	33812.27	14789.95	59016.36	51374.5	45015.15	28571.62	61593.41	7974.24	33642.16	115046.9	28554.18	12218.4	57035.21	34079.5
Sedoheptulose 1/7-phosphate	133605.5	328994.6	207969.2	454183.2	193546.6	386785.5	294282.5	620484.7	419701.7	137493.6	341517.3	236964.8	206069.5	174520.3	252660.3	333422.6	318391.2	331556.8	117982.5	247770.5	223819.8	289717.5	250957.7	252431.3	263145.7	235760.2	196335.1	225166.5	149798.3	153283.6	249250.4	334663.2	322860.2	162155.5	318237.9	241471.4	713749.8	463133.8	210383.1	322129.8	233781.7	262776.5	427921.8	155305.8	280177	272771.2	356134.4	282230.1	165571.6	187088.1	147982.6	194522.3	189453.6	232416.5	226800.1	113304.8	221399.2	195121.5
alpha-D-Ribose 1-phosphate	3674265	4365186	4212880	3269577	3309973	4098383	3623493	4897748	2943986	3072628	4787882	3987955	4228036	4105261	2562700	3384159	2980284	6506090	6683382	4420228	2693443	3461490	2406652	1736314	5035314	4331030	2037188	4765980	4785172	3643707	3869184	4791500	2170342	4466238	4906048	4168457	9175319	7724606	4863850	5460748	5553456	2738134	5358980	2663258	5651186	5526924	4452598	4832540	7421404	3560342	4923586	4209096	2849499	4700520	3735353	2529862	3437581	4812714
5-Phospho-alpha-D-ribose 1-diphosphate	25323.52	27788.81	26756.98	28285.89	32831.57	21592.28	16431.41	42955.75	25501.52	43665.03	32393.04	40374.51	38036.11	27535.33	40756	36241.56	25547.93	44512.31	44533.89	36978.66	17322.74	45662.41	21832.12	25292.21	22145.55	21408.26	26602.83	46281.68	24514.22	23550.88	12358.24	21537.87	27427.84	30364.96	34331.95	41534.11	3524.337	24735.31	14734.84	37782.4	26339.95	20085.69	10780.57	21971.6	31479.33	15478.05	14338.58	17169.35	22546.4	18737.12	35628.18	57787.98	29111.44	17738.22	39658.84	42089.5	35001.61	37872.66
Glutathione disulfide	835925	744167	497584.5	524805.4	663079.6	616576.2	586045.2	664424.6	850161.2	594263.8	555794.2	430939.5	504458.6	846959.8	499749.9	539172.2	707257.8	754820.8	665618.1	502713.3	530441.7	658650.6	559451.3	869446.8	564123.2	616377.8	523601.4	919268	1049804	541833.2	767911	592977.7	562998.2	710909.5	730105	330813.9	882225.7	728419.6	617916.8	660412.7	508559.9	407325.9	445094.7	421312.6	517069	712934.2	526278.8	452534.7	798131.6	888374	683096	559523.3	641575.2	678775	813566.6	336078.1	477097.6	536235.4
S-Glutathionyl-L-cysteine	139416.4	236818	80330.03	202508.5	239203.9	327827.1	188836.3	211942.3	307430	143691	271741.2	188604	110749.1	309576.5	230826.3	154209	284448.5	223622.1	151382.7	222731.8	147726.7	116995.5	181586	409803.3	258905.3	193186.9	327831.2	318642.4	292083.9	176811	230274.2	214937.1	312557.3	199688.5	142956.8	140431.9	295975.2	251629.6	195699.2	199963.9	121536.6	190366.3	246050.1	178600	98366.84	156152.4	155504.7	265872.8	118552.5	547753.4	97061.53	115942.5	205695.7	446271.6	106200.6	76892.72	262879.8	85892.94
Dehydroascorbate	837031.1	750619.9	844892.2	248070.9	241669.6	979856.8	937111.2	1144830	991711.2	283008.7	651448.4	164652.4	647505.6	938739.4	245462.2	330299.5	635507.2	858692.7	826260.8	659506.1	509689.1	733346.5	929541.8	315299.6	971656.5	858386.2	981930.8	514739.7	849130.6	740911.5	877212.1	765262.2	639560.9	979407.3	147349.3	108643	573323.1	531447.1	671430.1	797262.6	953338	591165.1	643808.3	159975	243238.8	1186410	746702.4	1073425	959928.9	686784.8	839437.8	213356.4	676911.4	887305.2	148827.5	202866.4	172088.8	201015.4
gamma-L-Glutamyl-D-alanine	225304.7	392449.3	435259	130749.9	187645.5	602324.2	506144.5	630429.3	555486.2	137003.6	371010	144021.4	326268.5	378695.5	147201.9	227587.2	232222.2	556326.2	231861.2	244194.1	123858.8	221011.2	129477.3	90498.79	306576.8	216647.2	129825.4	313937.9	226790.9	296256.6	391271.3	444043.1	290377.8	479712.2	323902.5	312329.1	440529.4	452166	312453.8	315833.2	336509.3	249449.5	401413	155304.8	228968.7	590871.4	319110.3	594812.8	408363.2	305812.3	242046.3	203826.4	211100.2	259269.9	118451	166811.7	110944.4	156502.6
5-L-Glutamyl-taurine	74681.34	81666.06	75858.84	41977.3	91185.43	117195.7	85747.29	106449.5	76407.45	63725.36	77817.12	50726.42	42876.07	80293.29	41186.03	45526.33	41464.91	79999.56	76371.54	92478.6	51842.82	61380.21	33490.37	50623.81	81643.14	46279.92	44827.83	56243.44	108718.2	64011.13	81400.2	46912.81	43969.16	83740.62	72002.38	57710.8	99463.49	94082.13	51020.7	61614.95	50621.37	16998.18	35664.86	53039.23	70970.4	83738.37	134207.5	38652.59	82765.66	49814.18	48457.5	46563.04	39741.8	89888.59	69515.49	39782.08	54535.38	58281.02
N-Acetylneuraminate	106001	198708.8	84658.29	250337.2	152789.8	232196.8	104643.1	202857.9	125370.4	98465.66	164925.5	130782.1	60711.93	156091	142732.7	78258.91	100956.1	178330.7	77870.57	123465.9	169648.1	92149.02	91707.63	172990	166765.5	78403.23	155552.8	82014.81	149677.4	181248.7	171266.2	121583.8	278500	138802.7	71099.45	79937.98	154022	112907.2	108376.6	148228.2	88493.53	136153.9	175120.2	109237.2	72415.37	94622.66	288294	133606.3	101900.9	164620.9	96359.79	96957.06	128041.8	178927.1	121880.2	41928.01	107261.2	59519.61
N-Glycoloyl-neuraminate	200758.1	315375.2	191896.8	210044.1	196815.6	305908.3	197340.4	185366.1	183867.4	178364.9	242849.1	215309.6	255610.6	431834.4	238806	126291	249809	249414	351789.4	356639	306373.5	264191.3	304679.7	345378.3	401679.8	205678.4	353066.4	172814.1	364265.8	289863.5	375282.4	311915.5	406528.4	280026.9	227400.4	117894.4	302457.9	340429.7	422085.9	299355.9	292996.7	358178.4	326245.9	155812	151411.5	266737.5	479516.9	254432.8	406460.8	610156.2	439837.3	316292.5	349298.1	490864.1	196521.9	224422	371225.1	209283.2
alpha-D-Glucosamine 1-phosphate	31005.52	43320.73	45838.38	44680.2	47409.28	59113.05	39072.26	54426.36	43290.42	28291.62	39456.17	30240.46	35251.62	42596.23	24237.1	24180.88	38327.08	34834.82	13727.31	46178.23	38119.38	57908.24	50703.5	47824.98	34874.89	33960.16	43472.39	23465.57	36012.41	34348.6	51554.64	49033.52	51895.21	30328.4	36283.4	35134.73	49809.84	19285.53	18393.84	36944.72	35666.77	43616.68	61350.17	28322.35	18508.18	43976.22	45363.17	37221.64	36558.27	40005.47	27027.51	25831.47	34816.14	29273.85	24958.93	26510.3	30967.87	14456.58
1-4-beta-D-Xylan	161658.2	239111	191713.5	145037.2	111793.7	179202	202263.8	300630.7	180936.1	97544.52	246341.2	119029.1	188411.1	143519.4	17471.58	145676.9	173289.5	286089	254263.1	249391.7	90076.63	135416.5	168270.6	73865.77	274621.9	278874	109793.9	155825	209580.1	146847.9	186122.9	210463.3	104046.1	227323.5	80728.72	96418.79	375728.2	363675.8	463690	355732.2	243936.6	135120.8	297866.2	78254.24	107248.8	231061.7	113465.6	253835.7	390132.4	143853.2	161140.9	5854.689	124728.7	268754.8	81724.38	54981.06	62619.22	94133.1
UDP-N-acetyl-D-glucosamine	372276.4	304979	212689.7	172649.3	300387.1	437906	361192.1	257061.1	371915.8	273935.6	342637.7	176598.7	241408.6	399119.7	421331.5	357000.1	554286.2	296329.1	282013.7	336672.6	545799.7	423182.5	592958.5	775352.8	919032.6	661346.2	682370.6	646957.5	344673.7	280254.6	345151.4	323950.5	590011.1	272263	246791.6	252915.5	459219.5	415132.6	363468.8	406450.4	374668.1	396259.7	396676	350166.7	155217.6	375850.9	414563.7	711344.3	274963.9	502436.6	306900.3	287996.8	531914.6	640401.1	247772.8	321513.5	448893	393304.2
CMP-N-acetylneuraminate	148135.4	141702	103224.8	93228.32	102999.9	141712.7	121831.1	106098	131076.9	100725.4	119305.2	83896.6	103045.2	143374.6	83386.8	99860.57	125286.9	148735.2	141340.9	113003.5	105863.7	138288.3	97939.5	128019.4	133802.2	124688.1	108278.7	151731.6	171147.7	97905.3	136681.9	127483.4	126152.3	139389.6	103650.4	61953.01	133685.8	139735.6	130247.9	117300.7	120411.6	86105.96	97744.79	64006.12	85358.99	134969.3	92225.66	107954.6	151777.8	151887.3	124692.3	102489.2	125299.4	121986.5	106131.9	67562.82	87502.9	164640.2
Creatine	10636020	14665490	13437270	9411546	6673802	14447580	12557020	14488540	15502930	11016280	10281820	10584110	16118900	9298939	7057416	12376120	10720170	18844610	17360060	16189320	7654388	16036480	8293604	3176436	12772230	13590720	6023420	12298790	11801220	9088936	12998760	14144890	5951302	12699220	11113000	8392795	11408160	16713120	11493750	12299620	11547850	7054606	11273830	4824672	7530428	15295080	7917812	12355510	16468850	10290060	12319160	11363720	9885540	10659070	9197769	9048903	7665498	14281080
trans-4-Hydroxy-L-proline	214503.2	365097.2	227820.1	219651.5	133797.5	239218.6	224006.7	253640.3	251610.9	212431.1	294509.2	170840.7	276692.4	195945.5	166476.2	153568.5	231687.6	211608.5	193369.1	213094.4	223307.1	209049.3	285299.8	219467.9	233051.5	206946.2	131647	143479.6	372133	277948.5	305418.2	342622.8	348231.6	164576.2	57689.58	138751.3	248187.2	271134	279433.1	299872.5	232097.9	248946.9	440681.2	142951.9	122178.4	187681.9	219304.2	225295.2	259408.7	330320.7	188126.1	180549.7	324474.2	129899.1	101723.5	66527.95	141009.2	46076.59
Pantothenol	3804786	3996607	5591514	2400335	1983541	6113034	7839968	5745676	7235306	2187556	4436838	2530537	3713921	3533515	2100056	1982510	2438704	5173511	4227802	4278635	2512004	4303474	2934184	1345624	4614486	3856598	1667764	6144590	3326462	2868433	4061129	4102330	1599555	3746734	3917683	2194836	3405917	4771256	2700603	4199760	3391094	1369862	2920627	1022469	2195798	4699422	2682061	2946387	6060126	2029231	4246416	1963691	1603254	2524052	1788940	1939471	1433394	3586214
Pantetheine	27495.46	35833.57	24240.12	16766.47	18137.11	37993.55	25736.58	27742.95	25658.13	11929.25	38180.23	11699	24237.31	39696.43	18873.2	10749.35	10952.47	36572.44	43095.91	24829.74	11114.59	15555.17	14347.89	8647.563	28256.7	18725.64	10595.78	21592.1	26183.62	33713.83	22853.61	31995.2	9484.304	46066.81	17787.82	21546.14	62061.83	44862.05	31424.39	31158.09	22376.11	6699.334	33932.46	13170.99	41961.8	37609.33	17305.82	46379.54	33321.62	20497.82	41599.02	8664.165	6791.322	30385.92	19223.28	5821.244	9841.671	10262.62
D-4--Phosphopantothenate	84215.73	195754.4	112784.1	119027.9	82064.48	135998.2	129006	135259.7	148111.7	87423.25	171989.8	109735.6	86569.34	114529.6	109452.6	73082.81	64164.93	153162.2	174174.5	115015.2	49690.07	64723.98	45948.36	21054.35	88279.97	52990.04	15510.91	52275.87	173686.7	139413.9	133419.9	131921.6	65472.49	212463.4	144937.4	107620.1	209589.9	208932.6	133811.2	131752	138792	58137.11	106527.4	60708.64	243024.5	169950.9	117797.5	129543.2	171623.6	81752.41	181208.3	110951.9	40683.95	73065.12	119240.2	28924.87	74175.19	123176.3
Taurine	259960100	416677900	361522300	244837300	230916800	388748700	348889000	353694000	365261400	259855300	348362300	249705200	368729300	306497600	203400800	250079600	297660900	374604000	350537700	361405800	261761300	348406200	226196900	200500400	342887900	365535800	248969300	344245900	335966200	265828000	303585700	341378000	182269300	315074500	233822600	216020300	346484600	348830800	299645700	323944900	320745300	200453800	279221800	180472700	223759500	337678400	250850000	327965600	384198800	320251900	287274300	233180700	256439700	298576800	187417900	166281900	189930200	234051700
3-Sulfocatechol	161179.1	228787.4	141005.8	67116.09	38146.84	141519.5	66667.84	99414.94	108599.7	45051.3	240641.2	22376.37	58820.77	8850.071	28523.67	35016.36	135898.2	50607.25	28533.48	61554.81	73386.34	59847.45	77745.36	15799.17	33646.65	38947.45	117982.6	18246.03	168846.4	140324.6	310589.6	263014.9	188846.2	29575.55	0	10767.57	31335.15	95615.7	211694.1	226210.9	166733.2	203564.6	352514	11494.31	17854.19	46252.83	92109.41	67397.8	83292.41	77459.48	73008.04	17490.85	88075.79	75701.24	7681.929	879.5496	2072.093	0
Indolepyruvate	14587.56	11031.79	11428	12549	11518.28	11971.03	8659.415	9324.717	13113.58	11830	13478.9	10340.28	11515.76	9703.575	11843.3	10454.3	13348.21	7580.779	10395.56	14059.93	5198.627	7908.072	16883.89	19249.22	20204.98	12140.07	15516.82	20067.32	9418.672	12023.43	14578.55	8486.249	20274.08	10309.61	8028.821	11171.34	19977.19	13880.33	11808.47	12516.11	11839.32	19101.59	21355.97	17435.09	9502.594	11531.63	17443.35	23009.94	9986.942	17231.6	8586.281	10491.33	13815.78	20260.01	11097.79	3913.494	8687.06	5930.059
quinolinic acid	255077.3	403967.9	267432.4	222845.2	205434	339427.3	289113.9	243201.8	396297	191263.3	310433.8	109976.7	190866.3	277434.1	199475.9	146661.9	274288	223593.7	221263.7	277690.6	177848	226243.8	171024.8	223779.3	235610.6	309897.2	214167.1	262979.2	316718.9	208962.5	205566.2	324742.4	340900	193246.1	157344.5	171544.9	280546	310331.3	265588.1	262337.9	178344.2	191100.1	235127.7	146081.9	133141.8	211245.6	216110.1	283815	218143.9	237206.4	204401.9	160100.6	189810.6	261957.8	111621.7	57953.16	155035.9	93332.16
Glycerol 3-phosphate	8189668	8815071	8579328	7219098	7232254	9649903	9276012	12763210	8389405	7944834	11338710	10473140	8612035	9004500	6988526	7139894	5291497	13488540	12893220	13468230	6699558	11922660	6065124	5359558	9533959	8609192	6192890	15353770	8256612	8075654	6730886	7281040	6085642	9087261	7488272	7793486	2601063	8513031	6290342	8093246	7925814	3651966	4646978	4296430	7881146	10469470	7062056	8404563	15423050	8586985	11008860	12313350	6910328	6242694	9629480	9180225	6542360	9024720
Ethanolamine phosphate	1241361	1026286	435998.5	1191468	1051692	1329327	897434.2	1051534	1610598	1016187	1219877	844912.5	839192.4	1459377	1522757	853549.2	1317042	1067377	1231737	905252.8	1174575	1076216	1719798	2948761	2017353	1898514	1927155	1123688	1325359	1009981	958714.6	828526.2	3630968	1043754	574685.7	705444.1	1812379	1062417	1808443	1209113	1049054	1183547	1262024	1344107	510929.8	661717	1044445	1707109	1153894	1766656	856991.3	670334.6	1481978	1680202	780078	661893.3	1405012	985058.7
Sphingosine 1-phosphate	28472.44	17735.87	13619.31	30641.19	17890.02	21447.8	16662.5	22614.53	54715.66	13283.25	15952.81	14382.81	9378.113	39139.93	46066.3	16265.71	19091.16	19039.91	17765.76	20712.95	46701.43	13281.46	22668.55	17761.38	21121.23	20028.05	15928.08	17357.77	24716.67	19093.71	18198.59	27553.85	19167.84	23279.32	18264.9	18719.66	37838.95	33061.62	28643.72	32934.38	32967.68	25482.34	36470.5	14983.88	32681.71	25057.14	27681.22	30442.89	27213.88	15478.21	18355.91	10283.82	11296.95	27807.43	20742.06	9758.109	14265.03	17653.75
Sphinganine 1-phosphate	114749.2	96930.22	87201.03	28484.17	68676.85	19865.28	24315.68	103130.3	175994.6	54088.46	129399.6	60249.03	16888.83	97251.46	129075.4	57323.3	68673.24	121285.4	80032.8	109740	87984.51	68002.15	117078.3	94787.43	107076.9	15156.47	78856.48	60206.03	112812.8	17834.65	75852.79	129918.5	111065.9	96168.1	15042.25	56070.93	160902.2	123709.9	121660	26933.84	113755.1	82467.6	25740.48	11776.04	66800.05	89990.35	89030.04	119918	103017.6	98651.79	14315.98	51023.48	16455.22	90103.41	13036.69	57332.27	10403.99	55180.91
Nonanoic acid (pelargonate)	174758.7	365254.2	216394	270138.2	289375.1	369869.7	385146	278821.6	354948	273686.2	381002.9	285006.1	365231.5	356856.1	291897.8	359820.8	366640.1	357439.6	354790.4	373358	208008.3	281433.7	251793.3	359296.4	368664.4	355855.7	370482.9	273919.2	307999.8	216869	390454	384223.2	285264.5	365224.8	364728.8	272944.1	365209	370721.9	273258.7	360326.7	328528	260315.2	364617.2	231211.5	146603.1	347869	132849.4	359846.9	287132.2	440244.2	1771478	249632.1	371623.2	355075.2	264974.7	252408.4	263388.4	277080.5
Dodecanoic acid (lauric acid)	224030.9	593216.4	323458.4	422929.1	308468.1	481181.7	252610.5	356192.4	432370.1	301386.2	448849.7	249450.2	300340.2	379313.3	315737.5	303039.5	485648.5	457027.6	457213.7	363164.7	284405.5	396286.7	371248.3	328282.1	455170.5	489779.5	412828.7	416502	430295.8	222886.6	391637	476695.5	387679.4	428128.2	376713.1	256354.7	621660.6	336379	330721	428232.1	399778.3	321389	512384.2	200576.6	164970	356642.9	203764.6	352269.8	347559.7	379082.9	313077.3	256669.6	249878.8	383908.5	169477.6	285247.9	211886.8	341318.3
Tetradecanoic acid (myristic acid)	1021268	1007384	659963.7	1275389	696245.2	795254.8	790187.8	746101.9	2840870	598279.4	862601.5	445917.8	567574.1	1491800	2071698	598497.8	951743.7	958270.9	799066.5	585147.3	1081339	684219.8	1012368	929978.2	1025527	947155.7	805638.3	619865.7	1049665	601371.9	771518.7	1132276	1157117	780210.2	554450.6	783839.5	1422208	882164.8	1139204	1198674	916532.8	853854.5	1066597	563721	372335.3	538683.6	1015840	957363.8	797057.5	686112.1	637625.3	423619.5	621093.2	827924.8	407080.8	429182.8	508088.9	537109.6
Hexadecanoic acid (palmitic acid)	11206280	13520700	8990767	18027990	8866576	13305040	11689440	12294200	34784360	7483220	12141240	7199066	8592443	20512470	22213050	8984089	9913128	14431320	9877841	9452669	15239920	8418067	11435600	12864620	12246200	13501000	9362220	8338056	16641960	9723568	14324420	15016440	12482050	13919540	7998218	10173330	21094700	19719240	16894310	19636610	15566580	9773360	17398940	7215226	6541190	10535180	12003430	15983530	13683930	9672071	6917546	7599038	7640690	13607580	8022020	6517090	6080806	7049024
Octadecanoic acid (stearic acid)	27378530	31655930	21681180	7698762	18527710	6598982	7417756	32964550	52024930	15245860	35177200	15928540	4791198	32523560	33926320	16033190	18900660	32758660	22847780	26865590	22181800	17624590	29242270	21421010	28588900	4902916	18747950	16068480	32975460	6218160	24854740	36617480	28599020	34332770	4122500	15763240	46299160	33125580	33963590	8901770	31111140	20503250	8127962	3589063	14394230	24366660	22564390	36490200	28853170	25098540	3862168	14466880	4714226	26235440	3714533	15144740	3433959	13215790
Tetradecenoic acid (myristoleic acid)	130698	126904.8	128850	141883.7	65742.06	53422.18	58152.19	106879	238195.7	62147.75	59869.97	57876.16	82076.3	127864.2	211672.6	41797.47	117746.3	193664.6	168134.1	39349.2	88808.57	105488.4	72545.79	84754.75	51471.76	81970	43000.48	57773.21	194475	95458.46	91239.66	125241.9	92948.96	215391.6	165358.9	76887.27	172802.6	124794.5	151021	86334.37	101287.6	60396.99	137956.7	31342.39	114775.6	79926.66	63933.82	76360.02	136327	51456.28	139237	54789.33	69843.02	169049.4	65355.23	19825.34	32591.86	111340.5
Hexadecenoic acid (Palmitoleic acid)	2977741	894421.2	627981.8	3338848	963959.2	1103554	715299.2	1178215	13722300	651294.8	903545	667883.3	575450.9	3290933	8977418	886620.8	1125098	1246412	682346.3	557070.8	5091024	797705.7	1552696	3172305	1509799	3191512	931378	518602.3	1058450	777005.4	1136484	1319996	2025670	763909.2	775190.3	984122.3	3470564	1844249	2291268	2755227	1098473	1179564	1769478	670332.8	618892.5	1135761	2127361	1329131	1328423	573562.8	704873.5	359231	614712.8	1127282	515620.3	308036.5	685335.6	611812.1
Octadecenoic acid (Oleic acid)	12501250	9288171	6440176	16368840	7207566	8599419	7986756	11753680	41278880	5911512	9438713	5658138	5576596	18631530	28166870	7187058	7507750	10989790	8042950	7059184	21685760	5853834	10898510	10477350	12003150	12309770	6004152	7821024	11426090	8745309	9997245	13416000	10796730	12698170	8898872	8539268	29815660	21079700	18421350	18909370	17090720	10631460	17128180	5175108	9224931	11161300	16802290	16343710	13433680	8152464	7368586	5265168	5260412	15332690	8785401	4040139	5159792	7342168
Linoleic acid ((9Z,12Z)-Octadecadienoic acid)	18174240	17683160	13836250	23527550	9694402	13552920	14342890	17025460	44032200	8364608	17976850	8485810	9166965	19032510	25474620	9531049	9666852	17527240	15230740	9289773	19077600	9896915	11708580	9263097	14981390	13235900	5819110	13155310	23326140	14191080	17968170	25696610	12445800	20038420	9893739	12640680	54600900	36744100	28458540	27358010	28166280	17660850	29114650	5926806	17716240	14748180	24044460	18966400	25243180	13349770	12714410	9644777	7877572	18287730	13913440	4616673	4966486	6566150
a-Linolenic acid (Octadecatrienoic acid)	1304900	1060088	1250072	1837988	678561.8	975169.4	973311.8	1192853	3573507	720910	1636150	458261.8	687199.9	1266230	2130630	825039.8	683185.3	1430146	686488.8	553536.3	1701746	684329.2	738835.1	836840.2	728097.2	978296.7	366838.8	474388.6	1884808	943333	1068281	1790107	1019774	948786.8	330514.3	974901.3	2869513	2936321	2006446	1796025	1538481	1631746	2879577	445744.4	664681.7	704495.5	2123982	1062569	1716476	552871.6	629656.1	527283.9	848081.5	1000931	404365.1	182620.3	302670.1	210606.7
Arachidonic acid (Eicosatetraenoic acid)	7023334	6710712	4946046	5760798	3564693	5872880	4743034	7851738	6355180	3385910	7037446	3409564	3752622	5713368	4609696	3127648	3600348	7909860	4755596	5149594	3734465	3441342	2862291	3536771	7802034	3361040	2407583	3169958	7804918	5303300	6425454	7815202	6221506	6333542	3590516	4572022	11504150	8842544	7955710	8093162	7919806	3160122	6634390	3427079	4989366	6714418	9868905	5682778	6752390	4318431	5898950	2378527	2878188	4423186	3552776	1751899	2645575	2452882
Stearidonic acid ((6Z,9Z,12Z,15Z)-Octadecatetraenoic acid)	62542.57	85998.63	70654.87	103167.1	49393.51	55178.2	42624.73	59261.21	116281.9	47007.59	82535.82	25375.39	42106.79	63004.79	81910.2	40906.64	41935.82	71615.31	45521.91	27818.24	70683.62	32767.74	33903.41	37232.56	29020.91	51056.21	15253.62	9875.502	85355.65	40711.02	47176.71	81797.55	55489.58	41434.17	32596.05	32965.97	108008.9	96701.54	81974.9	94942.38	49272.58	65209.39	104579.6	17797.41	29738.72	29976.04	87287.81	32500.77	67209.01	23090.8	36232.82	20493.31	28549.21	33931.61	13945.8	5994.732	10510.91	8623.185
Docosahexaenoic acid	5596560	4929154	3968754	3894646	3084882	4330246	3868778	6639372	4223134	2706753	5990426	2712807	3204661	5156504	3209849	2355477	2521272	5157284	5831436	4909332	2579752	3029114	2116132	2352002	5239978	2762981	1446384	2365588	5095025	5842562	5157462	5368644	3058628	5885424	3080008	2728662	9584749	6868358	6822962	5303524	6536126	2209687	5585726	2655187	4787312	4093299	7661768	5224698	6903090	3482286	4692998	2737787	1858722	3659867	2369896	1025844	1488801	1069811
Adrenic acid (7,10,13,16-Docosatetraenoic acid)	375928.1	379967.8	326836.3	292926.3	218970	372661	367747.1	409090.1	436731.8	166426.4	359097.5	176683.4	306085.3	478887	266238	151462.3	239749.5	486961.5	443468	430525.5	217149.2	168721.1	176754.2	234205.6	731752.3	287468	173521.9	238388.2	504213.8	327679.6	380511.8	472991.9	344862.8	429202.5	195854.7	285958.3	1025036	868711.7	649854.8	770817.9	755934.2	266696.9	724595.9	239717.7	293005.4	649758.6	495531.9	516489.2	653743.7	339255.7	449607.5	213941.3	196336.8	389139.5	198163.2	196882.4	207957.1	152542.9
Eicosapentaenoic acid	1163746	1289364	1460829	1081457	678768.9	1112801	1208423	1177334	1247064	850599	1341985	517857.3	909222	831706.4	841945.7	734798.8	595985.1	1654725	1056766	732895.4	636308.7	889935.5	552915.5	630786.4	791654.8	1029332	495094.3	419231.1	1523746	782069.5	971377.7	1520575	888171.8	969776.7	376148.2	917028.3	2059145	2055500	1458299	1672462	1198309	665003.1	1762002	362678.4	996260.5	851984.2	1467951	795655.2	1407489	611605.8	979730.1	699386.5	588718.6	1001411	378982.5	198465.5	235565	169265.4
(8Z-11Z-14Z)-Icosatrienoic acid	603222.9	600339.2	511384.1	629541.3	308084.2	463588.8	454657.9	767278.2	750711.7	301195.8	680427.4	340497.5	441678.7	576244.6	512186.8	252641.6	327942	763510.8	775893	654291.2	370607.7	341333.5	299207.2	276210.3	693077.7	413208	181449.8	186730.6	610885.9	536852.7	666253.8	677564.8	583690.4	662265.4	237209.8	313318.7	1795021	1230864	1016526	1158448	1176175	314153.5	931927.2	277133.9	552014.4	746910.1	739182.2	575833.1	998257.2	436622	501805.3	257179.5	287335.1	551754.7	314294.4	145578.9	232961.2	136859.9
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid	1474236	1367935	923407.8	1026749	747076.8	1625858	1572732	1507856	1101117	765798.5	1195414	776535.2	995499.4	1267252	781684.2	833466.5	660694.1	1788442	1376743	1158635	646560.8	706916.4	568674.7	597399	1680156	1243189	518201.3	588332.6	1311300	1124802	872028.6	1215352	754278.8	1297311	613359.1	706830.9	3534412	2719452	1876186	1878659	1733328	590353.3	1940620	624993.4	1807084	1574035	1455404	1196730	1756830	842482.3	1564080	705766.2	619076.8	1239585	760152.9	333014	473805.1	265012.1
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	CmpdID	parent	medRt
ADP	C00008	426.0219	0.5882746
GDP	C00035	442.0172	0.5995438
CDP	C00112	402.0106	0.5755588
CMP	C00055	322.0451	0.7303166
dTMP	C00364	321.0472	1.755109
Uracil	C00106	111.0186	0.7160888
IMP	C00130	347.0398	0.7032943
(S)(+)-Allantoin	C02350	157.0355	0.7277164
Urate	C00366	167.0197	0.7203057
5-6-Dihydrothymine	C00906	127.0499	0.6742929
Pyridoxal	C00250	166.0498	0.8583107
4-Pyridoxate	C00847	182.0449	0.7093401
Adenylosuccinic acid	C03794	462.0659	0.5445837
UDP-glucose	C00029	565.0468	0.5671234
NADPH	C00005	744.0825	0.5883532
Phosphate	C00009	96.96815	0.6049154
Diphosphate	C00013	176.9338	0.6024771
D-Glucose	C00031	179.0552	0.6830529
D-Glucose 6/1-phosphate	C02965	259.0222	0.5958598
D-Fructose 1-6-bisphosphate	C00354	338.9891	0.5545845
2/3-Phospho-D-glycerate	C00631	184.9846	0.6331092
Phosphoenolpyruvate	C00074	166.974	0.5769703
Pyruvate	C00022	87.00726	0.6608322
Lactate	C01432	89.02287	0.6313819
Mannitol/Sorbitol	C00392	181.071	0.6951584
D-Ribose	C00121	149.045	0.7078464
D-Rhamnose	C01684	163.061	0.7303742
D-Arabitol	C01904	151.0603	0.7319791
Citrate	C00158	191.0187	0.6225673
2-Oxoglutarate	C00026	145.0129	0.6614608
2-Oxoglutaramate	C00940	144.029	0.6632674
Succinate	C00042	117.0179	0.5908587
Fumarate	C00122	115.0022	0.6040395
Malate	C00149	133.0128	0.5930521
Oxaloacetate	C00036	131	0.6126254
2-Hydroxyglutarate/Citramalate	C02630	147.0291	0.5661644
D-Glucono-1-5-lactone 6-phosphate	C01236	257.0065	0.645928
D-Erythrose 4-phosphate	C00279	199.0005	0.6501048
Sedoheptulose 1/7-phosphate	C06222	289.0331	0.5777107
alpha-D-Ribose 1-phosphate	C00620	229.0114	0.594642
5-Phospho-alpha-D-ribose 1-diphosphate	C00119	388.9425	0.5964409
Glutathione disulfide	C00127	611.1445	0.5568848
S-Glutathionyl-L-cysteine	C05526	425.0802	0.6169639
Dehydroascorbate	C05422	173.0078	0.6915844
gamma-L-Glutamyl-D-alanine	C03738	217.0825	0.6979993
5-L-Glutamyl-taurine	C05844	253.0496	0.6270587
N-Acetylneuraminate	C00270	308.099	0.6787932
N-Glycoloyl-neuraminate	C03410	324.0937	0.6747678
alpha-D-Glucosamine 1-phosphate	C06156	258.0378	0.670489
1-4-beta-D-Xylan	C02352	131.0338	0.7469303
UDP-N-acetyl-D-glucosamine	C00043	606.0743	0.5686386
CMP-N-acetylneuraminate	C00128	613.14	0.5743035
Creatine	C00300	130.0608	0.6664703
trans-4-Hydroxy-L-proline	C01157	130.0496	0.6859363
Pantothenol	C00864	218.1028	0.7394794
Pantetheine	C00831	277.1235	1.745789
D-4--Phosphopantothenate	C03492	298.0688	0.6070369
Taurine	C00245	124.0059	0.6509894
3-Sulfocatechol	C06336	188.9856	0.7337565
Indolepyruvate	C00331	202.0488	0.9261953
quinolinic acid	C03722	166.015	0.6307872
Glycerol 3-phosphate	C00093	171.0052	0.5916198
Ethanolamine phosphate	C00346	140.0107	0.6264407
Sphingosine 1-phosphate	C06124	378.2404	3.118844
Sphinganine 1-phosphate	C01120	380.2554	3.695369
Nonanoic acid (pelargonate)	C01601	157.1221	1.535621
Dodecanoic acid (lauric acid)	C02679	199.1696	2.346565
Tetradecanoic acid (myristic acid)	C06424	227.2012	2.685576
Hexadecanoic acid (palmitic acid)	C00249	255.2326	3.077982
Octadecanoic acid (stearic acid)	C01530	283.2639	3.695927
Tetradecenoic acid (myristoleic acid)	C08322	225.1855	2.423333
Hexadecenoic acid (Palmitoleic acid)	C08362	253.2169	2.775537
Octadecenoic acid (Oleic acid)	C00712	281.2482	3.158126
Linoleic acid ((9Z,12Z)-Octadecadienoic acid)	C01595	279.2326	2.828716
a-Linolenic acid (Octadecatrienoic acid)	C06427	277.217	2.523618
Arachidonic acid (Eicosatetraenoic acid)	C00219	303.2327	2.750425
Stearidonic acid ((6Z,9Z,12Z,15Z)-Octadecatetraenoic acid)	C16300	275.2017	2.387799
Docosahexaenoic acid	C06429	327.2328	2.654084
Adrenic acid (7,10,13,16-Docosatetraenoic acid)	C16527	331.2641	3.009804
Eicosapentaenoic acid	C06428	301.2166	2.438844
(8Z-11Z-14Z)-Icosatrienoic acid	C03242	305.2483	2.902835
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid	C16513	329.2481	2.672934
METABOLITES_END
#END