#METABOLOMICS WORKBENCH micaelaroy_20211228_061043_mwtab.txt DATATRACK_ID:3017 STUDY_ID:ST002041 ANALYSIS_ID:AN003322 PROJECT_ID:PR001288
VERSION             	1
CREATED_ON             	January 3, 2022, 8:09 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 (Spleen)
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=AM11-1
SUBJECT_SAMPLE_FACTORS           	-	2	Treatment:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM11-2
SUBJECT_SAMPLE_FACTORS           	-	3	Treatment:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM11-3
SUBJECT_SAMPLE_FACTORS           	-	4	Treatment:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM11-4
SUBJECT_SAMPLE_FACTORS           	-	6	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM11-5
SUBJECT_SAMPLE_FACTORS           	-	7	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM11-6
SUBJECT_SAMPLE_FACTORS           	-	8	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM11-7
SUBJECT_SAMPLE_FACTORS           	-	9	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM11-8
SUBJECT_SAMPLE_FACTORS           	-	10	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM11-9
SUBJECT_SAMPLE_FACTORS           	-	11	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM11-10
SUBJECT_SAMPLE_FACTORS           	-	13	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM11-11
SUBJECT_SAMPLE_FACTORS           	-	14	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM11-12
SUBJECT_SAMPLE_FACTORS           	-	15	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM11-13
SUBJECT_SAMPLE_FACTORS           	-	16	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM11-14
SUBJECT_SAMPLE_FACTORS           	-	17	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM11-15
SUBJECT_SAMPLE_FACTORS           	-	18	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM11-16
SUBJECT_SAMPLE_FACTORS           	-	19	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM11-17
SUBJECT_SAMPLE_FACTORS           	-	20	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM11-18
SUBJECT_SAMPLE_FACTORS           	-	21	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM11-19
SUBJECT_SAMPLE_FACTORS           	-	22	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM11-20
SUBJECT_SAMPLE_FACTORS           	-	23	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM11-21
SUBJECT_SAMPLE_FACTORS           	-	24	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM11-22
SUBJECT_SAMPLE_FACTORS           	-	25	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM11-23
SUBJECT_SAMPLE_FACTORS           	-	26	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM11-24
SUBJECT_SAMPLE_FACTORS           	-	27	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM11-25
SUBJECT_SAMPLE_FACTORS           	-	28	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM11-26
SUBJECT_SAMPLE_FACTORS           	-	29	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM11-27
SUBJECT_SAMPLE_FACTORS           	-	30	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM11-28
SUBJECT_SAMPLE_FACTORS           	-	31	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM11-29
SUBJECT_SAMPLE_FACTORS           	-	32	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM11-30
SUBJECT_SAMPLE_FACTORS           	-	33	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM11-31
SUBJECT_SAMPLE_FACTORS           	-	34	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM11-32
SUBJECT_SAMPLE_FACTORS           	-	35	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM11-33
SUBJECT_SAMPLE_FACTORS           	-	36	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM11-34
SUBJECT_SAMPLE_FACTORS           	-	37	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM11-35
SUBJECT_SAMPLE_FACTORS           	-	38	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM11-36
SUBJECT_SAMPLE_FACTORS           	-	39	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM11-37
SUBJECT_SAMPLE_FACTORS           	-	40	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM11-38
SUBJECT_SAMPLE_FACTORS           	-	41	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM11-39
SUBJECT_SAMPLE_FACTORS           	-	42	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM11-40
SUBJECT_SAMPLE_FACTORS           	-	43	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM11-41
SUBJECT_SAMPLE_FACTORS           	-	44	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM11-42
SUBJECT_SAMPLE_FACTORS           	-	45	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM11-43
SUBJECT_SAMPLE_FACTORS           	-	46	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM11-44
SUBJECT_SAMPLE_FACTORS           	-	47	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM11-45
SUBJECT_SAMPLE_FACTORS           	-	48	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM11-46
SUBJECT_SAMPLE_FACTORS           	-	49	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM11-47
SUBJECT_SAMPLE_FACTORS           	-	50	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM11-48
SUBJECT_SAMPLE_FACTORS           	-	51	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM11-49
SUBJECT_SAMPLE_FACTORS           	-	52	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM11-50
SUBJECT_SAMPLE_FACTORS           	-	53	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM11-51
SUBJECT_SAMPLE_FACTORS           	-	54	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM11-52
SUBJECT_SAMPLE_FACTORS           	-	55	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM11-53
SUBJECT_SAMPLE_FACTORS           	-	56	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM11-54
SUBJECT_SAMPLE_FACTORS           	-	57	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM11-55
SUBJECT_SAMPLE_FACTORS           	-	58	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM11-56
SUBJECT_SAMPLE_FACTORS           	-	59	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM11-57
SUBJECT_SAMPLE_FACTORS           	-	60	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM11-58
#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                   	Spleen
#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	611792.5	164321.8	676079	288099	52106.23	460131.5	22711.32	79982.99	59129.71	217058.3	36883.55	139647.2	80170.68	10008.65	11511.13	18755.49	34189.7	0	25990.77	23817.91	112392.1	24708.77	49523.69	2092.011	15995.42	2615.433	8376.227	26952.7	68974.16	2127.902	34808.14	13716.54	10876.13	4521.762	17487.81	1382.245	0	1288.049	19232.13	4723.87	4821.866	1162.089	2196.332	1517.959	12623.52	9494.583	6116.911	2451.385	36795.51	10057.42	15643.46	12763.13	13676.89	17877.62	6172.344	12935.73	1230.262	0
ADP	1817241	1138523	1964872	1776537	744525	1886962	288329	650186.5	932975.2	752256	487612.5	1074420	641821.7	154602.8	216623.7	185472.9	269223	39837.62	421312.2	335890.5	688659.7	249622.2	494760.4	121664.3	204363.7	98282.06	148254.5	280670.2	463972.1	61755.79	455222.5	346433.6	301782.4	46074.31	321223	60481.69	59858.38	51636.8	280963.1	181626.1	147136.2	151601	174848.1	81775.96	98443.04	118716.4	113071.2	83550.26	571066.4	205132.5	256691.3	263698	248383	241096	120465	133273.7	30757.42	53591.21
dAMP	18219.92	15290.72	12790.79	18146.01	16528.98	16890.03	4095.44	16489.89	16341.09	15143.81	28341.94	21693.17	12270.22	8860.415	7578.049	8049.422	8403.656	10481.31	13687.52	23352.31	16071.59	7623.713	12863.52	9636.153	11232.72	10449.82	11736.9	7778.968	8929.613	11181.24	11390.48	24950.62	23531.87	5619.206	13768.98	8113.322	9110.513	12099.33	18839.61	19157.64	15441.93	16109.19	25897.17	9545.838	6228.544	1982.804	6086.949	2844.453	21605.2	20499.38	16456.29	7593.355	23949.58	6324.562	16336.07	12264.38	14493.46	19958.98
GDP	139797.6	55673.7	134720.4	156169.5	41203.86	123215.2	15289.4	51154.13	64705.18	44399.64	51220.67	69005.96	90785.88	16150.03	15454.68	5710.691	43752.25	0	21167.46	21743.64	62003.74	4842.17	52633.05	6842.432	5678.455	3201.368	11619.8	31556.69	64187.76	4558.917	54861.67	27523.6	17590.78	8938.856	39100.7	0	0	0	33370.75	4499.218	0	18381.16	4646.206	1983.941	4814.628	12984.18	2136.878	4879.488	27580.46	6875.141	11328.84	14259.47	6875.286	17299.95	4206.076	10871.29	0	0
GMP	1732909	3124264	1562259	1790947	3120694	1873684	1229256	2019995	3469030	1273703	2400472	1226363	2831940	1256605	2448430	962017.4	1475912	911693.5	2665981	3308429	1432837	3308712	2379744	2242536	825040.2	794216.4	1407308	1950964	1861177	1063855	1262080	1497432	2971082	1261363	1182434	1064681	1840755	1543727	2787374	2550596	3224540	2088648	2624402	1632633	1812875	1341561	1933845	1610494	3100829	3159291	2171580	3442749	2582322	3385402	658451.7	1515892	727587.9	759447.3
dGMP	9170045	8185834	10030290	16692680	10060570	10876020	9239516	12957910	11833580	7435266	17501050	15320580	15719360	7985914	7974602	7142018	9663124	7179066	5609276	13624210	12397380	6447342	11896140	10309160	8053826	5755988	7418602	7653514	14516320	4137021	13929860	15766150	13384560	5637510	10077540	2723128	7064202	6180130	10788530	9839556	7127724	18053570	9672419	2717741	4463501	2141453	5061596	4763580	8341584	9383575	2601109	9155763	7992828	7385918	921101.8	2798119	1030734	1370576
Guanosine	124972.8	267682	75091.02	117718.9	136885.8	159348	151968.5	226645.5	278927.8	150886.9	200357.2	113157	160957.9	269210.8	448998.2	227481.9	322371.2	449572.2	249221.6	295444.8	146944.1	223351.8	152697.9	540296.2	394703.6	494495.1	358379.4	617905.1	114500.9	93094.97	98071.06	190945.4	188978.8	256584.9	250119	457569.1	460081.8	394342.5	221004.2	228603.2	219421.4	285439.8	187052.1	365814.2	284116.9	358145.1	400216.5	427420.9	247659.5	342898.3	213570.2	278873	312318	359275.5	304347.4	321148.9	280311.6	486569.7
CDP	108264.4	27333.08	90203.27	97243.02	10679.84	70064.69	9783.02	35348.58	25531.3	62537.32	20663.68	38951.07	37149.32	14147.24	2882.047	7207.776	24983.97	1223.722	5457.454	7870.339	64908.55	6204.721	36380.77	1871.816	9123.417	4027.94	4700.282	14555.09	61369.41	898.7732	57419.15	20926.08	9765.536	7046.025	48175.99	0	0	3490.843	21880.82	0	2024.049	5186.325	1781.385	3006.999	4995.228	4568.319	3798.032	8431.774	3578.903	1937.021	10195.83	14456.55	1903.299	25619.88	0	2241.416	0	1863.863
Thymidine	310942.4	269830	248773.8	307037.7	285181.2	207919.6	252167.5	281779.7	213063.2	61031.28	62952.11	107387.7	51124.48	79941.02	81976.94	117237.9	73973.23	98976.8	111991.1	65892.67	67015.23	37507.15	65174.69	92742.04	84445.59	92014.52	75006.12	52385.02	73438.31	79207.38	95983.85	122427.7	105293.5	64263	79984.05	136737.6	95193.56	96074.19	116664.3	127985.1	70954.88	84828.12	107385.3	107146.4	53439.9	80864.1	104193.7	108117.7	121344.7	104503.6	57303.37	91230.73	118988.6	91315.55	123947.5	81487.04	35342.36	129282
UMP	1490220	1705919	1320081	1930996	1948685	1638058	1397936	2586422	2857286	2565125	3791713	2258467	3421174	2767386	4232310	2917772	3141424	3226792	2846584	4019393	2205782	3446729	2956264	4163592	2748753	2636143	3847479	3173235	2814608	1678584	2530739	2912304	4115718	3063642	3197291	3144031	4120166	4000461	4030849	3920816	2966707	3325638	3643020	3167348	2446188	1906854	3114787	2717253	3319608	3818429	2143781	3883958	2873123	4647226	704670.3	1508518	1166392	905062
Uracil	5626742	4273635	3098194	3643839	3694530	5240220	4463369	3025899	3009898	3177908	3162085	4620570	5234504	3441812	5593218	4391372	5445724	3376278	3702158	3650787	2286810	2264193	2949539	3588191	2712986	3228477	3038426	2938173	8691607	2295258	6153958	3810975	5217950	5115484	7826522	7968148	6552206	7814218	4623044	6344934	3700607	4915446	5174882	6030634	7438368	9335783	8413417	10162780	5338626	2796608	3980674	8071220	4216208	8569188	5794270	6931320	6820734	4762020
IMP	1809887	2951716	2120166	2431280	3812336	2010023	1650016	2883536	4430986	1082628	1439928	1157045	1909098	1322402	1304705	723701.7	1328658	1043124	7436262	4095783	2227155	6937020	4077271	2564478	914362.2	768386.8	1021687	1973379	500060.5	1000778	880452.8	1022956	1533844	466094.2	506550.5	218759.4	544811	507637.9	1757912	3539665	4814490	1641374	2535454	588167.5	754750.3	339118	858639.7	501251.9	3133236	3002830	5688046	3314561	4159745	1001902	295627.3	1001629	382769.8	585047.9
Xanthine	21376320	17784190	12377850	15541140	22433620	26882350	23605520	14784580	16943870	7337866	10598880	14679950	12413600	8572685	17131330	16352250	15443680	14814740	18549100	18838340	7768482	10502800	11316000	9092283	10594380	14380390	11822780	9053063	11712550	4894056	9043953	3362902	5072108	5939410	9779265	16168420	5965370	9330114	11275880	8573998	10228370	7659514	7887116	19305020	16267340	37849060	22870740	24805030	13324480	5803146	12800140	16311220	13640370	21841580	19483610	24882090	21557470	25386160
(S)(+)-Allantoin	693411	859888.2	561312.6	869813.2	710369.5	1261263	857720.4	865478.8	954583.7	478757.7	1212475	791194.5	370781.4	336306	661333.3	694312.8	454145.1	519883.2	460849.8	440149.2	387055.9	565064.6	492287.2	780386.2	451251.2	542213.4	482050.1	502749.4	750095.2	710450.5	808408.4	1085927	2317725	981751.5	950186.6	1427102	625812.4	1491601	550644.1	1119239	799218	1187015	1034174	698875.9	380447.6	768509.9	601512.9	465041.6	815318	580318.2	641092.1	430809.6	897770.5	638347.8	650035.6	457291.1	475783.2	621146.2
Urate	24711430	18138080	20639760	13982400	15025570	20615650	11880950	21156060	15024490	35145530	33489400	26506740	22041600	27790840	21756400	24901000	24085100	24622310	24703880	28015770	19858470	22457060	23333760	18786030	18731470	17959070	18748200	13824480	35965720	14494330	39165930	36796760	35700640	39492200	45299590	46519620	41672470	51275710	27819560	32088530	45075920	40279590	48031070	36286550	35264080	38358720	34382500	30587580	44174940	32006910	36754860	25608620	28135120	24498660	33407740	32292020	31910000	23378020
5-6-Dihydrothymine	584939.4	521606	595218.9	609533.3	674280	670605.6	514449.7	596095	499166.3	1369585	1127558	1291872	906623.8	714748.5	696594.6	642360.2	662611.8	652683.2	1368596	1121896	865861.8	710894.8	832676.8	788800	542487.3	478801	534769.3	610009.9	1427467	954705	1362182	1606069	1586004	919885	1320241	1092682	633655.7	1189072	1435466	1338844	1294333	1595899	1520505	911169.6	963802.6	910080.7	922958.8	855351.2	1366370	1160986	1266324	1046574	1443362	938462.8	720113.4	986683.1	764822.9	637422.2
Adenylosuccinic acid	108489.1	810788.9	86252.44	107496.8	587795.4	96349.97	24383.44	127723.7	266485.6	26831.53	79065.55	24750.61	204437.8	14391.11	145736.5	7596.057	41922.07	2163.173	156992.1	102981.7	37998.95	101682.8	66892.32	51587.27	9245.821	2481.605	16809.2	94192.88	87966.91	19093.46	30924.92	15274.36	71832.53	12340.4	19049.49	11948.65	13737.31	16243.5	91976.98	102661.2	119429.5	45019.34	109484.3	48685.19	69907.45	120638.4	76847.04	86380.84	159090.9	68899.41	208788.5	278164.6	126021.7	337975.5	18433.94	109096.6	22654.47	11736.47
UDP-glucose	663497.8	480357	539692.4	681454.8	572420.9	488107	464055.2	656210.5	710418.9	687323.3	810901.1	607006.2	750319.1	835460	856714.2	627223.1	907539.7	722436.9	922328.3	908069.5	1125314	662423.7	978717.7	1425351	1154805	823578.4	914364.9	1508046	744855.2	282678.8	617232	637287.2	668146.7	493705	766329	475802.2	750147.4	540360.9	873840	741774.3	593568.8	570980.9	533850	679666.4	495769	497475.2	652794	590414.8	849946.1	861838.7	817277.7	799444.9	749489	1053731	569301.7	771270.5	409583.4	544010.4
ADP-D-ribose	610405	123790.1	708596.6	1113355	115900.8	561719.1	750214.5	985987.7	921800.6	625822.2	1290288	951480.3	1031132	447277.5	940589.8	377844.8	856200.6	818100.9	437957.8	1449246	843645	578564.5	1077346	1217542	568210.4	561629.2	777990.2	746778.3	425660	260718.1	677085.8	857136.6	1113656	512744.1	688856.4	882401.7	825311.6	859362.5	792169.2	664593.1	285971.5	1325132	580833.6	665010.8	300624.8	101062.8	696663.9	614223.2	871926.1	1276470	107461.5	640597.4	753291.2	459996.2	13400.04	111367.9	42153.48	218361.8
Phosphate	51731750	73501460	39035920	42921840	56471640	40874970	25668190	35582120	54508590	37866910	52566700	49480820	56119730	23746080	31716990	22412990	20556570	17546530	62039000	43842990	35917440	46284720	41831630	30835670	19435690	15756800	20921400	25347280	47325410	35156770	49316420	52461090	62218210	20891850	32599500	21367150	18972230	24133300	57352400	52622990	55210840	54608270	62554320	24947870	32536540	31323400	35460030	26751920	63092780	47806820	52359460	61379910	53646910	45604620	32916470	39826910	23317420	23129430
Diphosphate	4922208	7113662	4910768	3671583	5493024	3965736	1829728	4115304	4352338	4474712	4544920	4178222	5262628	1686589	2541914	1347413	1351535	1093567	5457638	4177286	3339464	4254960	4280756	1883957	1276696	920013.1	1316208	2144358	5040420	3401312	5134398	4141845	4935434	1632514	2706767	1292395	1154957	1941294	5525396	4778328	6325660	5176848	4361590	1620752	3296624	2993303	3045827	1829098	5270194	5037330	5850302	5061084	5810486	3442364	2596517	3292383	1922541	1367569
D-Glucose	2893031	2542022	1961617	2957467	2595572	2839929	2089495	1902816	2623195	4140056	8239888	7085854	3944356	4502800	5153460	6630800	4713228	5938454	7596516	7292496	5669508	5537566	6304770	8083622	4946714	5489616	6490100	2833013	5316454	6477898	6925954	6952548	7084524	4432898	6269398	5285322	7492002	6848444	6521408	7141522	5955208	7699616	7078076	4495198	3606329	6721816	5839980	4260910	8477164	6747152	5246018	5708534	8907896	4183072	8445029	5434770	4348727	6943356
D-Fructose 6-phosphate	1718940	2275770	1421851	538386.8	2467364	3151843	723604.8	763051.2	1085131	3371196	3554918	4167928	2486738	1079155	2842965	2575911	1699952	1126547	5654400	3734046	2180931	4283054	2987632	1753331	2057791	2200301	2343724	1999656	1653194	1522485	1327896	1553349	2369784	1140982	1301747	1348312	1381729	1147602	1629673	2039466	3089530	1049854	3164664	1948500	2645419	3858645	2608166	1728106	4052336	2063994	4693112	3573450	3824114	3459644	7406532	3944963	3754940	3938123
D-Fructose 1-6-bisphosphate	348435	2176928	202612	170229.6	972078.7	439604.4	14595.56	157982.7	401826.2	132610	188010.6	119458.2	438142.5	25644.43	87929.23	31706.51	47407.46	21527.22	504222	144596	198697	137961.1	156838.4	19380.46	23332.06	34886.83	44536.39	218532.7	100281.9	16577.23	59504.82	24762.59	34196.59	19586.6	36558.48	27733.99	35852.65	25003.04	60892.94	28056.91	50183.58	23293.93	28439.76	19663.54	43780.27	36826.11	37871.06	5717.837	348206.1	23007.64	124884.3	103434.9	77830.99	65165	48564.55	66982.7	15832.08	22259.65
D-Glyceraldehyde 3-phosphate/Glycerone phosphate	460093.6	1487453	306609	363336.2	1259782	469698.3	180010.2	428868.3	737247	335575.3	676988.6	455981.7	474395.5	230478.3	428425.5	261750.3	263518.8	209027.1	1477536	821494.8	291373.7	1159098	598137.7	462764.6	272523.6	236108.2	287307.3	227361.6	202297.9	455255.3	219884	216902.5	593969.8	153095.4	147753.7	184340.6	277707.5	227872.2	471040	780416.4	928446.3	337158.7	940784.7	272849	475266.6	551802.6	482885	247295.3	842526.8	778299.1	1127290	776017.6	812105.2	331269.1	599376.4	724048.7	705349.8	729415.9
2/3-Phospho-D-glycerate	529739.1	409153.1	584423.6	354215.2	288053.8	860263.3	169179.8	304870.8	341499.1	827500.2	352436.8	644104.8	708743.3	108540.3	428511.2	118576.8	255642.2	30609.82	227884.3	299992.4	640458.3	228541	584599.7	133142.7	255514.6	135409.2	185648.5	584137.8	582975.9	122395.5	409317.9	185297	181258.8	48156.25	141009.3	32212.64	26670.65	43282.54	484659.5	154566	151034.7	171332.9	93643.85	133550.6	163034.4	99748.4	202025.3	235923.5	228997.2	161936	190532.4	505405.2	289714.6	322205.8	38995.32	102360.1	31628.8	9918.993
Phosphoenolpyruvate	94366.15	57701.83	76766.95	54234.44	38855.84	174440.6	27175.7	37608.25	41824.94	97084.62	40952.14	76570.51	31384.6	24187.49	41951.27	41442.38	34600.68	12588.47	8903.758	14018.66	40756.66	28263.05	15469.54	21029.93	38847.21	26705.87	29948.92	42851.63	32371.03	6370.182	35443.81	26814.55	29481.1	8761.552	31878.42	13999.88	11981.31	7025.6	14218.54	16504.73	15815.38	8121.332	14887.5	20495.74	23712.55	9456.667	25308.42	11692.44	12247.93	22613.27	19846.95	12414.8	34796.77	20608.16	25113.37	9334.079	10840.66	20579.26
Pyruvate	3843277	2965007	3254829	3159111	2324693	3156659	2185045	2368244	2702674	4486926	5695168	4720436	3245240	2159764	2587657	2479343	2151955	3231748	5762062	6043262	3474962	5424536	4497726	2599272	3048314	2507006	2584408	1896932	3529249	2007442	4455054	4510114	5593392	2165830	3335413	1820105	2692438	2768165	3411522	4495474	4170168	4106099	7438476	2200342	2111770	2237932	2626832	1710341	5184694	4261383	4387070	3034046	4596428	1939992	3084975	2933977	2261703	2202737
Lactate	149167200	180947800	161766700	150175600	175817800	204425500	186242600	161310900	166006000	168868400	244808800	245278400	178875600	153626500	168082500	187123800	181067100	176152400	185669100	205923600	159422200	181703800	187803600	176198900	156507200	164970800	152838500	106676500	159972000	120286300	217223800	207009200	279246900	157235600	146316600	184572000	188448400	189164600	177404200	202372300	200132700	226016100	266585000	154022300	150310800	174039300	202205700	166897900	234614100	201127000	154258600	202237000	200103100	164357200	177065000	174592600	166678100	99572000
Maltose/Sucrose	6309.506	6625.343	6610.244	0	11660.56	0	10148.29	0	8231.589	35934.29	166951.5	6662.903	19944.39	3060.777	51313	44164.17	17146.38	0	32439.27	33042.15	10686.22	48366.73	29562.09	75837.66	13644.61	54114.16	60580.63	45006.42	17114.58	22949.87	18997.25	6403.51	19828.54	10700.84	1484.753	9903.677	8876.079	8044.417	24280.13	9798.911	0	5881.21	10752.03	28893.03	34875.43	127851.1	37479.02	51387.36	38976.18	8361.399	9353.288	20306.27	23523.47	34006.86	72529.98	0	14438.69	0
Mannitol/Sorbitol	397824	413967.6	408729.8	313399.4	355619	409859.2	283863.2	242119.7	218945.3	546780.6	438018.6	545904.4	400578.9	309886.8	393065.3	411038.3	349349.1	388831.1	506356	554264.8	296918.6	737968.5	394558.1	304691.7	259855.6	320737.4	282387	559972	742238.8	331241.6	643242.1	640417.2	740832.5	508907.7	881405	864240	473925.8	673474	528869.7	630478.2	733953.3	759081	643651.1	727249	566939	919519.2	788719.3	1116690	641948.7	586549.8	588572.8	642536.5	678983.8	642964.2	569384.3	648518.6	724079.5	624920.3
D-Ribose	104215.2	112916.1	103699.4	90068.1	114677.5	139965.1	101700.4	75019.09	70658.92	169995	146258.2	142315.4	125311.1	100296.3	115294.6	127970.4	116433	157167.2	156526.7	127882.1	100617	92684.81	89645.71	146987.8	101346.9	119115.8	121159.9	93478.94	157450.5	85805.46	173645.7	183301.9	188279.5	150809.6	228655.7	279939	138361.1	225081.9	145727.2	212050.2	196995.2	218232	185890	192412.9	150425.1	211810.6	219239.4	256018.7	228141.2	152033.5	193074.3	187892	195517	224590.9	332013.9	208615.6	227482.7	229019
D-Rhamnose	81907.78	65174.91	45245.84	79501.9	77681.25	83117.81	75132.07	48982.39	103405.3	30870.62	69482.46	80254.54	44567.13	45809.48	72769.28	84125.05	60736.21	63490.2	69779.76	50749.71	44299.25	30780.86	32958.3	84520.51	90319.37	87347.3	87271.1	41427.45	60683.04	36217.25	52270.12	65357.74	72267.7	54226.66	88070.07	77599.55	67363.45	60667.27	53478.72	82665.2	49223.23	81908.73	51426.44	65939.25	37672.32	56939.62	82767.18	60804.52	81117.65	72380.07	55672.53	61513	41274.97	98488.88	85286.7	51960.81	41781.73	65899.71
D-Arabitol/Xylitol/Ribitol	326874.6	317419.9	242166.6	317531.5	284304	259140	247929	243079.9	248395.7	103219	218279.4	188362.1	175946.9	188364.8	236451.1	217975.4	181727.3	230069.7	196369.7	143430.1	107712.5	114938.4	139505.4	173690	173194.6	175559.2	200199	104977.3	251445.8	170610.7	218098.2	266442.8	263521.1	266920.5	302949.7	345140.5	265330.1	272805.3	352648.1	254053.1	167510.9	304186.4	310282	249916.1	203227.5	295926.7	249052.5	308582.2	326652.6	181975.5	168729.3	209045	271384.8	291661	291546.8	222164.3	258085.5	203934.9
Citrate	8579039	6583972	8734436	6500644	4507484	6256082	1822173	5560134	5034258	11392560	7707768	6135032	8240344	4706680	3908827	2635337	4774974	2813832	6265048	6799706	8536631	7074084	6569318	3001807	3504151	2196355	3507421	7028900	7182376	1444464	5474726	5905794	6310918	3050607	4002653	3133696	3583327	3515031	6274498	6277394	5370173	6398510	7134392	2910831	3083739	2729975	3264879	3915021	6535738	6215948	7103564	6717776	7865180	5148990	3680444	2967067	3068492	2595174
2-Oxoglutarate	705570.4	683497.6	524206	633241.7	685307.2	682507.1	570529.8	651183.2	716313.3	528313.1	620468.8	652073.2	584201.7	588919.4	670969.7	738906.8	515345.1	725428.2	753442.2	729236	502797.5	502992.2	525388.7	732756.9	638378.7	815837.4	572600.5	426857.6	374055.8	154435.4	606440.8	652776.1	651893.9	460615.5	909662.6	578848.8	820307.7	812153.6	592836.4	615963.7	553470.7	922494.5	681274.2	507008.6	471606.8	711783.3	764093.3	643483	740016.3	645895.9	574978.5	481502	664585.2	451183.5	626776.9	580799.4	679030.7	900332.5
2-Oxoglutaramate	62551	45923.55	72993.59	58722.31	72198.73	98602.63	90545.52	69328.9	61879.19	69178.91	90774.78	58060.69	54600.36	66183.64	69864.41	84272.06	84958.3	68284.7	60379.68	55085.22	60828.58	81562.78	90264.18	69149.34	57561.69	57873.84	74852.69	73548.65	91689.8	60830.46	109913.8	89771.06	89627.99	77879.03	71194.14	78208.13	86083.57	98858.73	92758.12	67991.89	74999.41	89899.79	93939.21	87835.76	71688.7	84165.29	94124.46	86162.02	83417.99	74288.88	57107.66	80175.13	71558.1	100857.3	65157.25	64137.61	71077.49	66063.95
Succinate	6515782	3091255	5734334	7693878	2654707	6594974	6743294	6290000	5926756	2346960	3334040	3633989	6350756	3581076	3961756	3632804	5396982	3877213	1019532	3015395	3414725	1092277	3016850	4005787	3234153	2736976	2607494	2781919	9944105	2622213	6528362	5454304	4477716	4242504	4852323	3603395	3302402	3639976	5518162	2826476	1444104	4846740	2641204	3603462	3799745	1950556	2210915	4929374	2422773	3250358	571986.7	3115009	1616744	4395624	408873.1	1081199	572137.9	835807.2
Fumarate	1889727	2650968	1286103	1350949	2506957	1735744	1153865	1174203	1374679	1766333	2363054	1834967	1630524	1259282	1962944	1871378	1439053	1608783	2349014	1779956	1293950	1444792	1393486	1436109	1398749	1064184	1112734	1118865	2289399	1093716	1615664	1563246	2530633	1005341	1708647	1443405	1664613	1494111	2286386	2345471	2340741	1479119	3356889	1740297	2064432	3484090	2248731	1685561	2706626	1400291	2856266	2823346	2416757	2978432	2601024	2839634	2043406	2452436
Malate	14406130	17649320	10784430	9541859	16005500	15696590	8617696	8063664	10503310	16240170	20383270	18975260	14989650	8843205	17298410	14892210	12624330	10647050	17190680	14035640	12731320	10814670	13599360	10146320	11609040	8510789	10488400	10250120	20157820	8137280	18164400	15331610	19452620	10190550	16209140	13278650	11759930	14496520	17428850	17212830	15451450	14330070	21440700	12281960	14461890	19965440	16200790	13282740	19780470	11299080	18121170	21344740	19712880	21439240	14859670	18136780	13542640	12517940
Oxaloacetate	33202.46	33248.59	36557.24	36421.55	17549.69	35422.89	33047.94	20237.12	34551.36	16546.36	21582.8	26847.08	40969.56	22370.19	24938.27	39549.34	40365.4	35159.91	24108.16	35927.63	32845.05	32782.17	51023.31	28029.17	35203.15	38191.97	54553.88	30332.98	45049.31	13263.58	28806.83	30654.17	43842.99	39521.12	50713.78	43879.64	45248.02	35972.54	27267.49	26688.47	32898.63	31697.32	34304.7	46433.97	28709.43	25967.37	42458.58	37372.43	46248.08	38233.23	39530.11	40411.19	29465.31	43070.35	47763.62	46883.39	49661.53	38602.68
2-Hydroxyglutarate	657291.2	404313.8	434481.9	398256.9	386578.9	566901.9	457309.3	480421.1	462146.3	615465.8	864040.2	714025.1	930521.5	651384.2	859239.8	660489.7	774016.1	563417.2	502277.9	578841.8	764917.7	398785.6	633510.9	616857.8	681858.4	429661	604805.2	755622	1414948	500815.8	1153171	840031.6	1025377	976184.2	1499293	891739.5	838778.4	1163011	1048945	963821	638169.3	793980.7	937800.9	836410.8	848470.3	880978.2	993752	1036204	777185.2	576256.3	801126.2	1067170	593747.8	1364612	646050.8	757709.3	682394.5	720307
Itaconate	2082032	1668063	1280510	1989748	1607277	1970673	1723008	1663467	1985284	1218484	1840789	2006176	1334154	1637140	1854453	2085134	1651679	2346626	2067528	2046136	1412562	1198602	1455176	2346195	2091258	2464332	1820243	940246.8	1188857	547852	1876573	1938054	2000985	1457282	2258199	1958842	1716345	2530939	1491413	1762118	1529878	2858903	2172088	1604274	1270432	1931865	2497179	2096776	2386578	1924145	1614540	1662297	2068269	1532827	1777147	1766635	1919736	2625809
D-Glucono-1-5-lactone 6-phosphate	6146.543	8648.871	9817.878	2360.265	26458.13	31367.45	8715.063	1331.521	8261.585	27776.5	31515.41	38466.88	25611.63	6683.156	22993.62	29228.89	7944.497	8751.113	55187.73	18042.8	22241.53	33609.76	31749.81	20369.71	20445.89	20580.66	19301.93	12064.27	13973.33	24266.71	4495.234	15207.47	22044.88	8243.113	8411.222	8428.419	14602.21	12836.09	16320.16	21096.13	24514.5	5826.126	32935.46	20543.97	21430.22	41551.54	29886.99	16196.62	33962.75	13243.18	40599.31	21062.22	46505.86	37641.92	63717.36	34011.96	39338.57	41093.84
6-Phospho-D-gluconate	34680.44	92246.16	19278.9	13122.75	104901.5	62365.48	14454.15	13337.33	45510.16	50161.46	45579.91	43059.76	32442.13	21356.08	42468.14	54514.97	29991.98	34498.47	160513.7	70596.56	39142.75	77822.13	38908.43	19991.73	41469.38	21377.12	30578.73	26668.88	91037.23	13912.47	59442.59	31404.37	46511.23	55522.35	61838.3	42718.7	38166.99	76333.45	38638.86	38677.54	23729.55	43124.86	80533.43	44703.54	42820.21	120475.7	72585.23	42054.24	67302.98	19635.68	58690.85	68178.04	65426.45	84527.28	49069.18	60753.46	63902.22	28787.84
D-Erythrose 4-phosphate	62358.06	72228.66	65394.86	48634.19	82256.63	77242.95	62853.06	77941.4	77066.97	80904.63	67017.5	80326.26	50620.18	38525.84	80406.34	82616.35	80088.31	51528.38	73578.28	82503.71	48188.02	88037.59	65517.45	65750.86	52078.67	50227.96	50274.03	52690.69	27085.93	43079.6	41639.25	40986.3	59164.48	48758.89	55520.96	46480.5	50441.72	62103.73	50154.75	62244.75	62104.89	54533.95	61095.89	57380.08	27400.7	66106.5	63810.2	49632.62	72672.13	73612.03	72336.09	68192.33	93330.13	65161.82	81327.23	59463.14	85835.38	97524.48
Sedoheptulose 1-phosphate	398171.8	1232956	319939.5	225023.1	1015472	628293.2	185145.6	324883.9	521966.8	508980.9	659980.9	663536.8	464335.1	163919.8	517418	291028.6	198952.1	177394.8	1324318	642014.8	246183.3	938724.3	482850.2	367027.9	198698.8	207372.7	246888.4	231561.2	526689.1	525783.1	305961.9	439546.3	681932.2	173882.7	259484.2	217305.6	320498.7	282306.3	512436.8	825252.6	1126806	325846.7	1157660	324754	619535.2	771133	498713	341730	919730.6	522002.7	1826666	788536.8	684094.3	547765.7	1045705	784357	563109.8	716718.5
alpha-D-Ribose 1-phosphate	816842.7	4272174	553294.9	1005343	2333556	722624.8	355608.4	1114341	1578178	777206.5	2532853	949223.4	1561581	1029688	2770710	450388	676171.2	594281.2	5625174	2714892	892057.9	4503806	2086633	2677874	614262.7	480228.8	1006813	832098.4	1083615	2510389	875607	1056906	3161618	761584	801093.8	1143945	1669826	1326154	2685178	4397230	4498672	1879483	4264370	1689839	2331452	1780343	3043321	1453465	3927203	3329538	3784295	4501790	5494414	2307382	2052825	2571520	2677241	2480856
Dehydroascorbate	3240845	2955167	2336286	3121727	2422460	2753567	2774293	2775789	2940281	2146320	2932665	2986289	2830545	2813927	3152739	3278710	2454587	3761906	3184015	3553492	2397408	1819048	2400832	3533881	3309341	4133002	3036487	2061120	1927175	435201.5	2700116	3228484	2961266	2525350	4404128	3177234	3608136	4079787	2415179	2893023	2772006	4444558	3096201	2886276	2233345	3530533	4479918	3539655	3568497	3025386	2715551	2109401	3270975	2533026	3012569	3231679	2863974	4281276
3-Hydroxyisobutyrate	1298234	1732636	1209247	1331522	1179702	1376258	1211850	1070208	1086523	1195029	2225301	1731798	1754572	907547.3	1365884	1120462	1557904	1482791	1380071	1450252	1335744	1425222	1649452	1446970	1400771	1097613	1239859	2480050	2020455	1154029	2893927	2411800	2950369	2397754	10238780	2271202	2437836	2371570	1742848	2655326	2423517	2765856	3272866	1786520	1680762	1831175	2158854	1971823	2140391	2267456	2230985	2285941	2791615	1876460	3119413	1690602	1489308	14972570
N-Acetylneuraminate	412992.2	266502.5	322075.3	291781.3	283032.9	414879.9	323455.8	226300.4	219850.5	704058.5	648956.4	881034.5	550114.2	301719.2	348780.5	452708.3	311381.4	529185.9	728544.8	945660.3	466961.5	656192.1	691191.7	375934.3	350839.6	321174.4	338369	273631.1	519867.8	468308.8	833153	854163.2	1070651	344056.7	468902.5	584446.6	423064.4	550733.6	610340.2	944753.2	717583.1	804928	1012007	516511.6	389701.1	520284.5	477525	489834.2	1008861	694617.9	551732.4	481564.6	757119.7	338854.9	615818.9	395220.2	494949.2	522638.3
N-Glycoloyl-neuraminate	323458.5	256732.1	293324.1	283511	246491.8	360920.7	324312.5	290956.3	267250.4	525885.8	519742.3	629568	712422.8	428297.8	420629.5	545417.6	421176.8	615632.3	676070	701204.8	469913.4	536319.6	545583.3	625882.4	419347.4	507762.3	454255.6	273613.7	381591.6	383139	619277.6	706871.2	770759.8	443510.4	941262.2	422202.8	595285.4	659947.6	508315	995770.5	537178.7	747258.5	831418.3	397623.9	378281.9	359487	603082	333675.4	700831.8	625912.8	573992.6	442942.3	758300.4	323316.1	591489.3	573166.4	541062.3	770964.8
alpha-D-Glucosamine 1-phosphate	190712.7	184843.5	201556.6	170567.8	153688.1	193524.4	214978.9	227134.3	203480.8	209776.8	217753.4	236952.1	170784.2	241339.1	205601.6	280839.4	265690.4	331561.3	216585.3	238878.9	199561	160762.7	160354	246566.4	286266.2	274951.3	221787.2	167361.7	258455.7	168109.4	238391.4	248908.5	234064.5	255617.9	350089.9	500218.5	252462.9	341559.5	233783.7	242206.8	211834.4	200212.4	241446.2	286476.1	285493.2	297432.5	311222	315581.4	198571.4	235102.5	227839	238526.5	241422.4	254453.3	290731.6	295631.3	286261.8	363768.8
D-Glucoronate	231607.2	145226.5	179218.4	125989.7	190393.1	341835.2	255835	192399.9	198924.6	317556.8	298846.7	278393.2	152934.3	253551.5	386848.6	532315.8	342325	444989.4	279972.1	271889.8	171387.2	259634	217122.9	305736	296362.8	391972.4	441926.8	216263	194354.6	183412.3	364021.9	307442.4	330345.8	494161.7	625622.4	764523.7	573288.2	740068.2	199321.8	424453.3	277918.3	365123.6	418890.2	490452.4	447129.2	606927.8	623262.3	427211.1	320975.9	233299	246933.1	273634.8	280155.7	291060.2	691078.6	401895.1	779793.6	788035.2
UDP-D-glucuronate	140096.9	177508.2	82609.87	107801.5	140209.6	91099.01	43446.85	114927.8	119724.2	156491.2	149232	145390.5	171337.1	96059.91	92950.38	88299.35	179258.2	67459.54	163644.2	163561	148345	96732.94	97898.04	115761.6	87041.85	68474.26	70876.43	92993.99	114910.9	29449.58	79160.27	96277.96	102126.8	36105.27	93177.62	66460.09	59811.94	54343.91	83440.34	125896.7	102843.2	96988.01	100721.2	68027.52	61349.04	75892.66	67223.09	66992.79	100097	115705.5	157194.6	115839.1	124767.4	86741.2	78145.15	117143.9	97974.98	117489.5
N-Acetyl-L-citrulline	38989.74	7853.601	5088.843	7672.855	38109.27	14561.48	25056.44	19758.11	32581.91	36649.25	64161.89	44414.33	97649.53	36416	86682.48	46216.46	58199.41	43529.4	36432.89	40411.17	70978.43	9182.89	59522.72	46502.08	51367.29	30185.92	52834.29	208759.8	120405.4	28141.34	61612.58	47974.27	67362.7	33309.13	58681	70603.06	27371.4	49141.75	76101.57	32572.07	47740.48	45140.29	67547.02	137970.5	88086.43	114049.7	62324.05	247670.4	67770.47	54495.41	35847.54	116926.5	48602.11	216171.2	31112.77	86313.81	47031.5	32279.39
Taurine	240098100	248866400	236588600	259501600	275105300	272156400	258932900	256598500	238342900	208612400	266256300	292536200	209337300	203964200	238461900	248206800	230499500	256719300	265623000	258168100	203410300	206471200	220763700	259649400	229012900	246911000	227707500	186217000	231573500	163175600	247349600	285886100	277440200	236296200	272229900	262021200	238292400	271009600	233053700	268004300	232591000	294034300	283576100	224006900	197960500	239593000	270071900	209883900	268358500	239321600	231494700	208909400	289088700	199007000	260406500	243038300	239095200	252641600
3-Sulfocatechol	116818.7	131059.8	128302.2	92620.27	49569.39	152072.7	90005.09	114816.5	73848.3	71349.06	144903.8	96277.44	99929.69	17414.34	92483.91	75882.5	121638.8	105614.4	17656.08	70912.65	46431.46	78053.8	57270.73	33679.16	13614.02	29226.6	71091.97	8600.544	79693.19	31414.85	220787.2	163215.1	251130.7	24221.33	0	64828.25	21862.11	170768.8	155429.2	161946.2	158411	260026.7	205365.4	67653.37	83634.43	65428.55	91305.04	52435.79	80667.9	74810.7	54398.23	113573.8	105676.4	36006.29	29502.45	3941.613	13006.54	0
Quinolinic acid	4053826	4739712	4069057	4318956	3644121	3719551	3130631	3207153	3167241	745137.5	1272111	1073207	728056.8	960357	1038119	865236.3	793002.5	915670.5	806189.4	766599.2	628023.2	580466.3	629516.5	877279.5	728148.8	701722.1	661729.5	612587.8	744404.7	576608.9	1298409	1235210	1090723	1246293	1908504	1933429	1553939	1597366	794889.3	943744	863295.7	1416358	961020.8	1277487	639696.6	1390306	1084464	1225258	794997.4	849039.9	725790.8	700928.5	888706.7	540203.1	1110107	707890.7	701396.9	959820.3
2-Aminomuconate	22558.1	46536.86	23566.04	32724.16	34265	41345.3	31402.54	41877.49	29786.72	61683.3	62958.48	72527.95	46619.36	51716.88	55387.98	63239.35	62848.18	65768.95	61936.85	57379.66	42321.41	84486.23	61546.1	80129.51	57315.68	68132.73	68825.34	43608.21	62299.25	31549.1	81411.45	91882.12	43569.76	85351.96	77909.59	82516.8	92519.85	106709.8	63749.79	58368.55	70124.07	78925.37	101579.5	67454.62	70453.36	91939.69	85197.52	67742.04	93464.21	77780.38	66146.48	53950.34	60395.68	69362.56	115026.9	80073.54	94348	83247.62
sn-glycero-3-Phosphoethanolamine	1280911	1090186	1277878	1525362	951582.8	841478.8	1173714	1480877	1230286	1449174	2482586	2247880	2553236	1589950	1912070	1573870	2226125	1655383	1823923	2147119	2531258	1752668	2108255	2440844	2353458	2006270	1936049	2192996	1312044	1137591	1686699	1907325	1868550	1299595	2085163	1602896	1749516	1604748	1722200	1058650	1575515	2036654	1459025	1550162	1431793	1816339	1702344	2016904	1751764	1894221	1597774	2266962	1654464	2081950	1413560	1985138	1180539	1923509
Glycerol 3-phosphate	6594330	483437.4	6114946	9185979	1296928	4947014	6982244	7944180	6024484	2305523	1577945	3764859	9801803	4164213	2223094	2506205	5824190	3186641	291920	2144861	6382558	430866.9	4127301	3799201	3416880	2577760	3195378	5932832	10860320	2146580	6237780	4441858	2060736	3940878	3975101	1983754	2176880	3018209	5555524	1921118	1243312	4418997	1017495	2126503	6026122	2013301	1146516	7233588	1561165	4021638	789359.2	6073982	2956866	8299218	259833.3	1827186	450459	1502007
Phosphoethanolamine	23393650	22969010	18343600	24666320	20710120	19375890	12371320	13577300	21149610	11669480	17606640	18209330	15054770	6353238	9337807	8459793	7087736	6751730	16872820	15060840	13149100	10854700	13756110	10820750	9710439	6119730	8006544	9202331	12443710	9435565	15534260	16389940	17994900	4613060	10709980	4697942	6620498	6480388	16595170	17330850	14392450	17075320	15476710	7217046	6591296	7059398	9830923	7212392	17478120	14726790	15687080	17766730	16454830	11813000	8074774	10165390	5309218	8151510
CDP-ethanolamine	429976.9	404716.7	355880.2	456527.2	400240.9	410435.9	394838	476129.8	470779.7	326385.1	428778.5	425296.8	358671.2	304827.7	416440.5	495416.2	431222.7	354792.2	329528.3	257996.8	278960.8	221341.6	308409.5	411785.7	389336	371037.2	381213.9	268368.2	306748.3	195119.6	300058.6	340011.5	330369.8	336866.3	419545.7	465262.9	400521.2	437632.1	278542.5	257641.8	174296	340635	365115.7	271350.1	303292.2	361944	387191.7	268210.8	278080.3	264386.8	173344.1	276351.6	284158.5	300797.6	328836.1	273311.3	258429	272635.7
Sphingosine 1-phosphate	24622.14	20122.67	13574.38	15611.62	15904.75	20943.37	26799.6	37457.83	16625.99	30870.47	40473.8	21697.92	56671.61	49223.82	56772.2	34096.76	50266.3	28421.44	22258.55	20012.81	34724.1	40143.67	40164.82	21555.37	25735.23	13981.05	28339.28	30977.84	37329.51	53168.97	41937	31932.2	25905.1	56670.61	47325.02	21297.69	22124.64	28050.51	49008.23	36768.62	36651.58	34871.64	36627.1	32210.12	51763.51	49735.11	37999.88	34886.48	45187.48	26275.57	47629.42	44439.91	33248.27	26805.14	34346.32	39770.63	41476.61	30948.71
Butanoic acid	213223.4	191018.6	94107.02	230633.7	170155.2	232604.4	303454.2	133863.2	206100.2	72129.37	149300	189111.6	260049.9	119663.5	477658.8	216294.3	293024.1	200510.6	212313.2	153085.7	146508.6	106251.5	172860.7	202699.5	190965.7	156070.9	161122.4	115340.6	208077.4	131267.7	186659.6	263521.5	230668.2	107550.3	160379.9	170246.5	172596.6	197468.6	217848.7	303440.7	188627.3	215974.3	296822.8	153577.8	238836.7	185186.8	308108.5	325362.2	221832.1	192704.9	188637	289160.3	276348.4	366872.1	201886.7	199478.3	94803.6	280142.5
Hexanoic acid (caproate)	1171164	958268.3	846632.8	1319838	1367290	1433078	1113730	839687.2	1286877	787661.4	1097569	1586335	766368.8	760912.2	1287067	1648795	1373426	1067578	1204846	1188196	985336.4	968890.7	1055066	1210766	1095576	1117245	908300.8	582382.6	1085208	721850.2	868993	2025740	1664008	848748.8	1325103	759485.8	1375192	1400112	1109106	1468454	1249108	1121290	2171926	961214.2	544346.5	822510.2	1528356	928206.2	1706673	1243032	1093504	975932.9	1345755	1112481	1764384	976369.8	1153787	2257389
Heptanoic acid	1066218	909271.5	856225.8	1147545	1016567	1235619	1183399	940343.9	1171733	705094	875914	1259178	601476.4	626658.8	881558.5	975367	1167684	1123333	926197.3	1016366	860696.2	948108.2	903013.3	969569.2	931649.6	868585.2	801542.2	467834.4	839004.8	621181.9	776385.3	1637570	1401926	619238.7	933410.7	704371.7	1210023	1058220	946415.4	1415181	1131215	921723.2	1870080	794027.5	461972.2	764906.2	1031665	812413.6	1430231	1060449	986415.4	851606	1138400	830799.5	1285235	922807.5	794844.5	1350292
Octanoic acid (caprylate)	1889597	1150817	1440784	1816988	1788022	1905058	1664077	1513631	1992732	1515349	1186890	2256035	796742.4	1063904	1170963	1986648	1821626	1675632	1585859	1682694	1245845	1497335	1873902	1657633	1310090	1251677	1356849	715913.6	1252784	699127.2	1244766	2070333	2016220	1251418	1155763	1075195	1656445	1722828	1515952	2283257	2269797	1634545	2160806	1473782	690994.2	1181695	1372928	1088904	2447149	1898754	2363016	1378595	1868379	1265327	2755271	1391518	1661473	2558708
Nonanoic acid (pelargonate)	4491534	4737886	4722082	4200356	4323853	6506092	4071984	4130642	5657186	3526062	3714072	5671118	2564622	3294083	3379619	5103148	4895075	4319402	4513876	4434290	2873513	4805994	5459418	4438214	3416107	3437357	4118591	2430557	3823128	1986002	3093900	5839890	6051906	3102730	3641941	2896588	5763198	4067835	3806735	5675078	6939830	4250040	8953640	3002575	2922033	3191014	4140969	3351242	6612120	5203894	5321369	3793021	4059673	3585283	6344764	4212918	3050169	6125180
Decanoic acid (caprate)	694773.3	730138.5	668688.3	837760.7	692411.4	1025266	778379.8	605586.3	835021.2	448739.1	679354.2	874260	651916.4	464278.5	605394.4	698397.1	926905.5	530965.8	583504.7	712251.2	661469.2	723036.7	738814.2	669164.7	581153.5	456912.8	652433.2	299310.9	698015	392350.5	543299.6	1063169	925646.1	500456.2	562168.2	573697.6	821505.2	793601.5	742210.7	853411.8	882507.9	687627.5	1251302	542705	382398.2	547914.5	569891.1	571270.8	1050570	721217.1	735625.8	569337.2	760476.7	454127	1017040	670539.5	616529.9	1000551
Dodecanoic acid	714727	592583.9	500961.4	633659.1	490528	682019	554941.9	512373.5	589908.6	506705.6	653391.6	614045.8	808771	450350.2	833488	624853.1	911446.2	515867.5	489230.2	711295.4	481918.3	444323.2	565121.2	452694.8	394419.4	413744.9	519606.9	379153.2	628758	371463.4	499593.5	755151.1	700585.5	523020.5	541427.8	420926	616445.8	611475.5	785828.7	625883.6	680029.6	471341	869349.7	538018.8	585363.3	548984.7	533786.4	479507.5	751553.8	541264.8	743999.8	607909.3	547289.9	542256.3	789138.2	548332.8	527000.5	721108.8
Tetradecanoic acid	2376932	1097329	984247.3	995791.8	925330.5	1174478	1313796	1040260	1003010	1341281	2348003	862128.8	4309329	1807034	7947454	1971525	4894286	921616.7	966649.5	859978.1	1477283	1779459	1573909	873961.9	1468968	711921	1184240	776260.6	2285840	2074730	2039619	1291733	1035438	2050247	1254318	804475.1	924292.4	1175861	6663812	1546888	1201070	1304904	1863754	1283759	4547258	2466796	1217396	1750299	1498876	930542.8	1679146	2386996	1136127	1705671	1370777	2487697	1347311	1171296
Hexadecanoic acid	22247350	15249500	10006310	14394950	16962320	20236720	18093410	14274790	13146400	20677320	27507050	12869590	34154480	21480470	48398610	20592780	36692380	13494160	15458690	10201410	17240890	15050470	20340520	17599610	15081790	11471340	18960000	13545800	23979310	21019740	29675800	21657140	18450090	25548630	24729030	17978290	13617530	17921230	43009700	20227290	16137530	22717200	23874490	16863710	35406420	28863800	22472350	22766060	26055970	16312930	22705340	25983810	27078040	22824580	24758250	28489020	19812700	23679160
Tetradecenoic acid	153416.4	40510.02	51124.66	46685.09	31206.25	52100.84	62209.83	43273.11	35750.29	64163.94	121568.1	50344.12	348434.4	115981.7	471845.5	98953.34	325719.2	41853.65	43500.61	49361.48	62222.68	64697.28	69148.61	43209.85	63156.64	30033.97	47972.21	46826.11	121125.5	101946.9	144450.4	93516.56	85417.88	85741.54	92227.12	35369.51	74302.23	54624.86	304026.8	73503.76	67931.17	92609.73	112869	38862.35	331523.5	128297.6	42215.81	65426.84	60829.64	63995.13	81281.05	125176	85970.75	131740.5	66001.35	133476.6	45411.07	82170.62
Hexadecenoic acid	5931582	1157489	839231.5	976692.5	884080.8	3103311	2884700	3358134	1569849	2659325	5368657	1307084	11971270	8499755	17522320	4566132	14718820	3114207	1135059	827677.2	2961874	3582156	3784386	1495565	2522849	1021388	2407243	1217871	4828176	5024454	5902178	2455618	1631288	5584648	4991196	1261818	1602099	1462861	14734020	2832981	1115491	2724964	3940715	2130524	14214070	4545560	2144499	2679218	3527746	1157136	3798284	4790446	2305873	5462918	3392945	5175350	2353603	2280579
Octadecenoic acid	13906670	6583406	4894700	6709956	6902528	10012800	10475030	12952110	8073672	14451630	19620250	7999486	28495220	20240080	48315460	16655410	30480430	11701620	10528630	6697702	15472800	16230020	16567160	8942476	11711050	5429290	10994220	10001670	18061670	24132240	21527930	16371570	13428180	22263110	23109650	10399160	8972403	11716070	45458220	16963530	10543600	17243410	19522810	13561820	32485880	26583450	15930520	16531360	20883060	10423610	17425060	24047470	15706760	21767820	17796650	23231080	18396810	18372660
Octadecadienoic acid	13187640	7310414	8109668	9361911	6031938	9925212	8709284	11149190	7252978	13720100	17024990	7049104	25075300	17322760	29990920	10897550	22895780	11834150	10891970	6229170	14599730	22641420	14012560	8551328	8573485	5042274	9859359	8411087	20168670	22640810	17788340	21702700	15879020	19553080	18338130	8952320	8043516	9950451	43555760	21395830	13976930	31148900	31083110	13639830	32320830	19210920	16957400	15046070	20208730	9781667	15134650	24537760	27013590	17804230	16693640	16654320	15385150	13990610
Octadecatrienoic acid	1105177	457129.6	981009.1	1087293	363079.2	708323	897924.8	737725.8	437184.7	1043372	1869960	480787.7	2142681	1309026	3165677	1038555	1750108	1028714	562364.4	350186.2	1056543	1660202	1005164	481995.2	472690.3	333307.4	602202.9	296269.5	1489043	1927039	1537749	1854045	1217079	992205.3	968488.4	513891.1	408719.9	686392.9	3175788	1306283	530835.8	4268320	3081887	658694.2	2453617	819791.2	711817.8	653817.6	1184328	463133.9	918495.2	1691043	3060959	729464	554447.5	770720.3	605171.2	667654.6
Eicosatetraenoic acid	8160604	9352877	6772698	9496231	11490240	9861983	8731630	9658518	9661426	6229668	7952906	5752522	11941960	8456208	14151640	5275153	9978320	8001786	10121800	7447704	11188900	11016030	8479703	6710248	6510426	5466716	7181026	9017050	15413980	7901214	16163180	11557640	11516270	15040270	17767270	13400380	9401657	13720700	16354730	14696360	18175840	17502650	15769010	16397000	15277640	21465010	16929850	20889940	13726970	16241120	17622180	17917830	15056840	14674430	14234830	19511660	19377460	16066910
Eicosapentaenoic acid	1046101	1093667	974551.2	1121734	1105300	1554474	1331510	1073941	965029	1018861	1210649	1100774	1667198	995153.2	1771514	1511070	1700990	1471667	966670.5	889038.4	1111947	1467666	1315780	1465433	784620.2	1499775	1510103	851822	2214872	728728.5	1624421	1608548	1413779	1293492	2311020	1952486	1776642	1550544	1654174	1595083	1502166	1975357	2344288	1815148	1951933	1997380	1442936	1913457	1344570	1479969	1431269	1991027	2012232	2087395	1207780	1569292	2420231	1291382
Docosahexaenoic acid	2399526	3069055	1818401	2419717	3593943	2957703	2299568	2943128	2248678	2742167	3175141	2584148	5173858	2874854	4975970	2465964	3174007	2834282	3915300	2473098	2973845	4252694	3084103	4134454	2372116	3029651	2979339	4071443	4200624	2265418	4885558	3900161	4146184	4896838	4869030	4869500	3371962	4601054	4553184	3718032	5859926	3855632	5941372	5757042	5165338	8689449	5451484	6906138	4526630	3446157	4696402	5436395	5005270	4922739	6535910	6581224	6556094	6334918
Dodecanedioic acid	100201	97162.26	107837.1	112591.6	95517.34	123266.3	100057.5	84069.23	89095.53	100572.6	113694	132124.8	71512.24	92889.49	101399.8	107697.6	105011.2	83406.88	93881.12	89559.07	66323.68	95720.29	90946.53	91328.49	73625.46	66638.49	78374.1	71442.43	108638.1	79058.75	137955.6	178779.5	148154.3	100356.3	145512.6	104594.1	131536	125431.9	121297.2	151227.4	101605.3	113887.1	176112.2	106682.6	98480.82	92000.06	141418.9	95103.98	114573.5	138510.7	92556.12	79189.93	120716	85121.57	124689.5	74249.96	91013	114524.7
(8Z-11Z-14Z)-Icosatrienoic acid	933515.3	691844.3	532574.6	768210.3	752420.8	584103.2	616702.5	658145.6	628138.7	414167.7	743124.8	387778.8	1065755	543013.7	1488358	580212.7	1075869	559792.2	768443	566800.7	743939.2	726484.3	675078.5	747239.8	581207.8	498453.2	711109.1	676768.9	1757713	644286.1	1139149	672463.2	746106.8	911489.5	1129904	881306.2	838091.5	838812.8	1619797	813538.2	1033030	750558.8	1014846	1353177	1377645	1945584	1330964	1448267	1051206	694356.7	1047074	1637997	881275.6	2044288	1470947	1673540	1705505	1562688
(5Z-8Z-11Z-14Z-17Z)-Icosapentaenoic acid	1046101	1093667	974551.2	1121734	1105300	1554474	1331510	1073941	965029	1018861	1210649	1100774	1667198	995153.2	1771514	1511070	1700990	1471667	966670.5	889038.4	1111947	1467666	1315780	1465433	784620.2	1499775	1510103	851822	2214872	728728.5	1624421	1608548	1413779	1293492	2311020	1952486	1776642	1550544	1654174	1595083	1502166	1975357	2344288	1815148	1951933	1997380	1442936	1913457	1344570	1479969	1431269	1991027	2012232	2087395	1207780	1569292	2420231	1291382
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid	1451484	1559157	1341950	1358285	1955004	1740714	1715820	1358266	1583074	1181318	1479829	1446246	2099665	1439166	2845310	1669955	2181174	1736973	1782350	1468592	1557892	2143455	1894595	2449971	1371587	1841487	2012108	1496165	2261729	1245168	1583989	1722708	2041307	2429170	2804500	2634203	2703156	2377070	1977970	2214954	2765042	1689777	2932822	2893937	3334883	3630587	2734261	2796271	2485565	1737426	2785312	2572354	2299243	3280807	3400391	3637772	3892188	2863959
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	CmpdID	parent	medRt
ATP	C00002	505.988	0.5500
ADP	C00008	426.022	0.5810
dAMP	C00360	330.060	0.5552
GDP	C00035	442.017	0.5690
GMP	C00144	362.051	0.6150
dGMP	C00362	346.055	0.6502
Guanosine	C00387	282.084	0.6772
CDP	C00112	402.010	0.5812
Thymidine	C00214	241.082	0.6602
UMP	C00105	323.028	0.6091
Uracil	C00106	111.019	0.6723
IMP	C00130	347.039	0.6173
Xanthine	C00385	151.025	0.6792
(S)(+)-Allantoin	C02350	157.036	0.6712
Urate	C00366	167.020	0.6423
5-6-Dihydrothymine	C00906	127.050	0.6497
Adenylosuccinic acid	C03794	462.067	0.5359
UDP-glucose	C00029	565.047	0.5547
ADP-D-ribose	C01882	558.064	0.5759
Phosphate	C00009	96.968	0.6043
Diphosphate	C00013	176.935	0.5990
D-Glucose	C00031	179.055	0.6450
D-Fructose 6-phosphate	C00085	259.022	0.5823
D-Fructose 1-6-bisphosphate	C00354	338.988	0.5657
D-Glyceraldehyde 3-phosphate/Glycerone phosphate	C00118	168.989	0.5840
2/3-Phospho-D-glycerate	C00631	184.985	0.5577
Phosphoenolpyruvate	C00074	166.974	0.5833
Pyruvate	C00022	87.007	0.6374
Lactate	C01432	89.023	0.6194
Maltose/Sucrose	C00208	341.110	0.6600
Mannitol/Sorbitol	C00392	181.070	0.6743
D-Ribose	C00121	149.046	0.6763
D-Rhamnose	C01684	163.060	0.6745
D-Arabitol/Xylitol/Ribitol	C01904	151.060	0.6715
Citrate	C00158	191.019	0.5782
2-Oxoglutarate	C00026	145.013	0.6801
2-Oxoglutaramate	C00940	144.029	0.6115
Succinate	C00042	117.018	0.5737
Fumarate	C00122	115.002	0.5606
Malate	C00149	133.013	0.5618
Oxaloacetate	C00036	130.999	0.6101
2-Hydroxyglutarate	C02630	147.029	0.5682
Itaconate	C00490	129.018	0.6789
D-Glucono-1-5-lactone 6-phosphate	C01236	257.006	0.5847
6-Phospho-D-gluconate	C00345	275.020	0.5613
D-Erythrose 4-phosphate	C00279	199.000	0.6126
Sedoheptulose 1-phosphate	C06222	289.033	0.5841
alpha-D-Ribose 1-phosphate	C00620	229.011	0.5875
Dehydroascorbate	C05422	173.008	0.6761
3-Hydroxyisobutyrate	C01188	103.039	0.6379
N-Acetylneuraminate	C00270	308.098	0.6095
N-Glycoloyl-neuraminate	C03410	324.093	0.6039
alpha-D-Glucosamine 1-phosphate	C06156	258.038	0.5977
D-Glucoronate	C00191	193.035	0.6052
UDP-D-glucuronate	C00167	579.027	0.5256
N-Acetyl-L-citrulline	C15532	216.098	0.6421
Taurine	C00245	124.006	0.6494
3-Sulfocatechol	C06336	188.985	0.6762
Quinolinic acid	C03722	166.016	0.6426
2-Aminomuconate	C00322	159.029	0.6451
sn-glycero-3-Phosphoethanolamine	C01233	214.048	0.6394
Glycerol 3-phosphate	C00093	171.005	0.5919
Phosphoethanolamine	C00346	140.011	0.6182
CDP-ethanolamine	C00570	445.053	0.5999
Sphingosine 1-phosphate	C06124	378.240	3.0922
Butanoic acid	C00246	87.044	0.6792
Hexanoic acid (caproate)	C01585	115.075	1.7685
Heptanoic acid	C17714	129.091	1.9276
Octanoic acid (caprylate)	C06423	143.106	2.0346
Nonanoic acid (pelargonate)	C01601	157.122	2.1188
Decanoic acid (caprate)	C01571	171.138	2.1979
Dodecanoic acid	C02679	199.170	2.3816
Tetradecanoic acid	C06424	227.201	2.6488
Hexadecanoic acid	C00249	255.233	3.0503
Tetradecenoic acid	C08322	225.186	2.4335
Hexadecenoic acid	C08362	253.217	2.6914
Octadecenoic acid	C00712	281.248	3.0960
Octadecadienoic acid	C01595	279.233	2.7482
Octadecatrienoic acid	C06427	277.217	2.5255
Eicosatetraenoic acid	C00219	303.233	2.6441
Eicosapentaenoic acid	C06428	301.217	2.4613
Docosahexaenoic acid	C06429	327.233	2.5399
Dodecanedioic acid	C02678	229.144	1.7762
(8Z-11Z-14Z)-Icosatrienoic acid	C03242	305.248	2.8307
(5Z-8Z-11Z-14Z-17Z)-Icosapentaenoic acid	C06428	301.217	2.4613
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid	C16513	329.248	2.6670
METABOLITES_END
#END