#METABOLOMICS WORKBENCH micaelaroy_20211227_125030_mwtab.txt DATATRACK_ID:3009 STUDY_ID:ST002033 ANALYSIS_ID:AN003306 PROJECT_ID:PR001288
VERSION             	1
CREATED_ON             	January 3, 2022, 7:53 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 School of Medicine
PR:LAST_NAME                     	Roy
PR:FIRST_NAME                    	Micaela
PR:ADDRESS                       	1635 Aurora Ct, Aurora, CO, 80045, USA
PR:EMAIL                         	micaela.roy@cuanschutz.edu
PR:PHONE                         	303-724-3339
#STUDY
ST:STUDY_TITLE                   	Irradiation causes alterations of polyamine, purine and sulfur metabolism in red
ST:STUDY_TITLE                   	blood cells and multiple organs (Prestool)
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 School of Medicine
ST:LAST_NAME                     	Roy
ST:FIRST_NAME                    	Micaela
ST:ADDRESS                       	1635 Aurora Ct, Aurora, CO, 80045, USA
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=AM1-1
SUBJECT_SAMPLE_FACTORS           	-	2	Treatment:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM1-2
SUBJECT_SAMPLE_FACTORS           	-	3	Treatment:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM1-3
SUBJECT_SAMPLE_FACTORS           	-	4	Treatment:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM1-4
SUBJECT_SAMPLE_FACTORS           	-	6	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM1-5
SUBJECT_SAMPLE_FACTORS           	-	7	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM1-6
SUBJECT_SAMPLE_FACTORS           	-	8	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM1-7
SUBJECT_SAMPLE_FACTORS           	-	9	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM1-8
SUBJECT_SAMPLE_FACTORS           	-	10	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM1-9
SUBJECT_SAMPLE_FACTORS           	-	11	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM1-10
SUBJECT_SAMPLE_FACTORS           	-	13	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM1-11
SUBJECT_SAMPLE_FACTORS           	-	14	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM1-12
SUBJECT_SAMPLE_FACTORS           	-	15	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM1-13
SUBJECT_SAMPLE_FACTORS           	-	16	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM1-14
SUBJECT_SAMPLE_FACTORS           	-	17	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM1-15
SUBJECT_SAMPLE_FACTORS           	-	18	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM1-16
SUBJECT_SAMPLE_FACTORS           	-	19	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM1-17
SUBJECT_SAMPLE_FACTORS           	-	20	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM1-18
SUBJECT_SAMPLE_FACTORS           	-	21	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM1-19
SUBJECT_SAMPLE_FACTORS           	-	22	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM1-20
SUBJECT_SAMPLE_FACTORS           	-	23	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM1-21
SUBJECT_SAMPLE_FACTORS           	-	24	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM1-22
SUBJECT_SAMPLE_FACTORS           	-	25	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM1-23
SUBJECT_SAMPLE_FACTORS           	-	26	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM1-24
SUBJECT_SAMPLE_FACTORS           	-	27	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM1-25
SUBJECT_SAMPLE_FACTORS           	-	28	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM1-26
SUBJECT_SAMPLE_FACTORS           	-	29	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM1-27
SUBJECT_SAMPLE_FACTORS           	-	30	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM1-28
SUBJECT_SAMPLE_FACTORS           	-	31	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM1-29
SUBJECT_SAMPLE_FACTORS           	-	32	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM1-30
SUBJECT_SAMPLE_FACTORS           	-	33	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM1-31
SUBJECT_SAMPLE_FACTORS           	-	34	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM1-32
SUBJECT_SAMPLE_FACTORS           	-	35	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM1-33
SUBJECT_SAMPLE_FACTORS           	-	36	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM1-34
SUBJECT_SAMPLE_FACTORS           	-	37	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM1-35
SUBJECT_SAMPLE_FACTORS           	-	38	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM1-36
SUBJECT_SAMPLE_FACTORS           	-	39	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM1-37
SUBJECT_SAMPLE_FACTORS           	-	40	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM1-38
SUBJECT_SAMPLE_FACTORS           	-	41	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM1-39
SUBJECT_SAMPLE_FACTORS           	-	42	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM1-40
SUBJECT_SAMPLE_FACTORS           	-	43	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM1-41
SUBJECT_SAMPLE_FACTORS           	-	44	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM1-42
SUBJECT_SAMPLE_FACTORS           	-	46	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM1-43
SUBJECT_SAMPLE_FACTORS           	-	47	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM1-44
SUBJECT_SAMPLE_FACTORS           	-	48	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM1-45
SUBJECT_SAMPLE_FACTORS           	-	49	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM1-46
SUBJECT_SAMPLE_FACTORS           	-	50	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM1-47
SUBJECT_SAMPLE_FACTORS           	-	51	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM1-48
SUBJECT_SAMPLE_FACTORS           	-	52	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM1-49
SUBJECT_SAMPLE_FACTORS           	-	53	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM1-50
SUBJECT_SAMPLE_FACTORS           	-	54	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM1-51
SUBJECT_SAMPLE_FACTORS           	-	55	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM1-52
SUBJECT_SAMPLE_FACTORS           	-	56	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM1-53
SUBJECT_SAMPLE_FACTORS           	-	57	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM1-54
SUBJECT_SAMPLE_FACTORS           	-	58	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM1-55
SUBJECT_SAMPLE_FACTORS           	-	59	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM1-56
SUBJECT_SAMPLE_FACTORS           	-	60	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM1-57
#COLLECTION
CO:COLLECTION_SUMMARY            	Stools were freshly collected after the last dose of PBS/iron (pre-stool) before
CO:COLLECTION_SUMMARY            	irradiation.
CO:SAMPLE_TYPE                   	Feces
#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            	Stool 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.
MS:MS_COMMENTS                   	Metabolites were manually selected integrated with Maven (Princeton University)
MS:MS_COMMENTS                   	in conjunction with the KEGG database. Peak quality was determined using blanks,
MS:MS_COMMENTS                   	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	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: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
L-asparagine	93906.79	81651.62	102334.7	115691.1	83677.43	151229.8	120344.2	52650.8	88624.52	97078.38	73656.12	129592	190475	75279.45	102664.9	123036.5	130893.1	133755.9	97311.82	103253.2	133027.9	77125.74	67636.54	99240.84	64399.03	61555.56	66560.9	41297.47	96216.94	95569.22	89928.2	138875.5	64955.55	115920	162952.2	100721.9	151051.1	79384.52	66091.02	38882.24	141096.9	118246.2	143276.9	61957.73	126217.6	91727.81	64494.9	54597.29	58408.68	104636.7	89471.38	76015.47	50346.88	76241.53	183198	84180.26	122517.5
L-aspartate	3196130	2995202	3591556	2374668	3232247	11707170	4047983	2463831	6187052	772058.3	1118224	1960171	3417893	1320156	2449511	4352424	6716314	2377520	1600226	1039584	1657788	1331642	1821052	2805373	3175998	2716982	3361138	1711618	925592	2203499	895094.8	3073702	1750091	2451046	2995933	3635429	2867908	2794318	477947.2	495712.7	1714622	1616745	1730743	1145628	1227311	2630798	1635715	2403096	1515147	2235703	1261671	2707732	1128619	3268125	2203124	2411284	3174726
L-glutamine	1418593	961220.7	1815718	2029605	1081338	2119395	1336002	914193.1	983547	1374770	825432.8	1860764	2008494	1337060	1135085	1734025	1384746	757479.3	1317151	1952246	2014918	1168909	877388.9	990640.4	937294.5	588549.7	747484.8	481166.8	1182170	1372154	1242781	1614126	729746.8	530738	925499.8	714997.8	908354.3	549389	644503.3	342827.2	1892045	1104150	513020.3	387864.7	368540.9	561412.2	565110.2	536069.8	795514.1	1708883	813855.8	870359.1	576198.4	826720.5	826523	838196.3	729906.3
L-serine	1107768	680747.6	1323669	1089182	759222.2	1549866	992748.8	635879.2	934782.8	760483.8	643689.6	1189893	2146148	1248629	1181627	1140044	1945200	847968.7	1130322	737317.2	1436462	666143.4	801259.9	1101232	710301.3	633113.7	829683.2	626747.6	588129.3	770586.8	589081.5	1278934	1055979	516885.1	940850.8	567928.2	1072527	692224	947583.8	406524.4	1701304	1142493	979125.2	572127.4	486953	667108.3	616012.9	929995.5	513208.5	955176.6	862021.5	1130126	493451.1	783392.8	887596.2	880945	872090.8
Adenine	9833306	6199074	10291190	8745268	7218230	8423817	4834144	8475541	11801630	4408514	4396402	8856139	8672123	6203062	10275350	4973586	15605980	9306802	7513526	6428302	5865340	5848834	10545060	6165114	5854882	7562160	7125242	5304924	1947263	11716570	3082120	8020344	14019680	8406733	3790000	6985994	15725790	10475590	5602786	64431.25	10328690	8088844	9356081	8705112	7650962	5852890	8971827	7305234	13974700	6399672	4733634	16066560	10514600	6042886	8027798	8017858	7485088
Guanosine	3854.61	11055.38	13984.41	10812.99	10740.26	60142.09	19333.07	21583.42	48472.31	29649.77	13621.36	13104	62379.46	20131.7	20745.81	32215.76	69299.74	60103.31	15887.64	7319.471	71931.13	6101.459	13640.22	21292.56	29129.08	11188.23	41996.54	10617.65	34679.68	11928.62	7109.3	7203.8	22319.6	64747.29	15901.75	14479.65	29871.03	11726.36	25630.94	12372.21	47221.88	15866.49	21037.44	21724.57	19534.35	22050.72	29029.27	17657.12	8424.55	8598.464	17208.52	31857.38	25088.52	19717.86	26402.35	16000.92	10220.65
dTMP	26484.3	76162.37	72127.7	100873.7	94500.44	405057.2	312282.2	62835.92	143122	110051.4	45184.19	219148.9	364440.1	199816.2	194140.7	157792.3	141486.3	92451.01	65513.41	47129.75	184202.1	98824.94	91690.16	184013.2	78933.37	56251.14	126025.3	31595.46	94171.45	107237.2	49909.79	85114.65	31335.41	48149.03	96886.46	37213.41	124386.1	80744.25	49271.23	76906.62	288476.3	399676.3	31101.1	52206.61	53518.45	80204.54	33364.03	20606.1	3790.92	37459.54	17839.05	109275.5	47329.47	74705.59	86295.6	141251	72163.34
Thymine	876220.1	633872.7	1317940	996434.2	698190.7	1134418	558467.8	497461.9	942534.8	367012.5	128509.5	741290.8	967810	687009.2	755398	584219.2	1264934	1057065	762272.4	874917.3	1471232	562330.6	765232.2	726346.1	660343.1	741515.8	682995.7	325383.4	634270.8	854925.2	193274.6	503304.8	495919.2	742775.5	1255949	587562.1	1476951	454323.4	723008.8	39665.5	960580	1031903	914414	412080.2	755809.8	608218.8	816022.4	197360.1	1221486	383250.2	1294208	1181854	836455.4	201074.1	647352.8	785338.3	919207.6
UMP	34780.93	55832.39	66238.29	60662.4	78697.09	308170.2	218732.1	53627.48	53397.73	26730.05	27570.09	113754	247556.5	97853.35	130002	133014.5	46953.72	79702.68	84377.21	18312.69	81039.91	92175.25	84791.32	126664.6	63125.2	63411.02	151993.4	26274.57	53342.08	121991.7	34881.39	78470.26	27407.87	54051.16	46237.27	37009.21	42688.36	52093.82	20590.79	37296.2	87623.97	87662.51	20509	47169.25	30211.94	69798.95	47171.6	23013.62	2730.408	23125.03	8482.545	64221.58	23260.07	40245.77	34379.39	81898.52	39681.86
Uracil	5321900	5641310	8664856	7723810	6127394	3959264	3642926	4708696	8114940	9046645	3273125	4390200	9596344	9929612	8517167	4364036	13109730	9952307	5885142	8158560	16270460	4497294	5108478	7460476	5688960	9111877	6696190	5465480	5074094	6242726	2997315	3696483	5359894	7082340	8821468	5813478	12309750	8335072	6540562	2124303	11381380	8717853	6498000	5425632	6120364	3067949	6227498	2374140	10333690	5936466	12517580	8829963	7169882	4097447	7025850	6426044	8709401
Inosine	2653.085	5429.732	8411.512	13063.71	3139.843	3166.946	4053.1	2687.532	3979.633	36597.31	5065.17	10322.87	101353	19087.42	5192.215	4043.771	26504.88	3095.697	14007.04	11514.63	167933	7639.592	4487.291	4405.872	7455.487	3616.932	3881.773	6096.637	43532.52	4111.83	27968.27	4299.72	5514.175	3503.215	18700.01	3337.338	8286.014	39329.52	40726.14	733839.2	62610.06	30786.02	3606.526	2823.76	4331.823	3855.304	2900.315	3636.358	5630.174	6960.896	13279	6008.442	3462.909	4903.322	4466.426	4821.883	4978.893
(S)(+)-Allantoin	34129.39	26808.42	18549.77	39787.41	115548.8	138174.7	77132.4	62783.38	56898.88	20390.84	52534.97	72934.4	35982.42	40939.86	24371.41	71454.91	40011.45	29724.09	62480.8	31885.43	34617.46	59788.04	21056.21	60504.89	24542.42	27155.04	36256.15	29154.62	32957.2	43218.22	50490.11	49312.69	38086.19	57423.82	39429.76	27548.18	31403.81	33214.84	57569.54	8480.108	18407.64	46361.73	44543.79	31304.42	40192.11	36241.32	35184.7	226827.4	35058.93	78312.52	39991.91	22900.79	27495.75	22765.42	149550.4	44905.89	23728.86
5-6-Dihydrothymine	96853.71	73835.7	98722.94	116997.4	358863.6	119458.2	81732.21	195668.8	111249.6	76909.32	43365.42	108429.9	110655.7	81440.95	66537.79	96411.5	86421.66	49617.95	84217.47	103704.4	104145.1	74964.84	56216.02	73038.83	68289.3	40795.3	52134.94	42292.02	77125.13	69432.46	64821.17	89297.59	57842.86	41772.01	59691.31	51280.79	69237.87	48001.72	55086.72	30122.24	98225.48	62255.54	46954.07	44565.47	38344.45	47164.56	38917.99	38578.93	48084.48	97463.06	61253.78	45281.47	38606.5	58905.84	52673.25	63773.09	56593.7
Pyridoxamine 5'-phosphate	82322.05	71078.02	98679.66	88394.73	46458.6	115784.7	83429.3	41653.11	68397.47	84517.41	48449.39	108222.1	204123.4	60933.82	68629.95	70532.13	118981.3	57704.72	110271.6	68841.59	116790.5	75526.05	97356.21	116242.2	61597.85	54869.71	102780.4	39655.38	61573.45	94798.88	58980.75	109246.9	64575.36	61533.85	69796.94	51690.79	92189.59	55397.17	68882.64	33234.77	135861.8	123391.6	66444.62	56272.75	48084.92	111435.8	51019.03	75211.07	57814.92	82721.02	85011.88	84355.87	60770.3	72984.12	90760.09	120908.1	76962
UDP-glucose	18178.94	10154.52	25012.23	9718.294	12050.41	11273.45	22182.57	1463.325	2711.895	2745.751	6783.49	13576.88	5083.264	10893.42	5514.391	33661.21	0	0	11703.74	13380.92	537.4171	6963.095	9218.903	8722.992	6944.246	5496.82	10925.68	1401.039	4486.756	12461.11	6295.12	10780.79	0	5636.998	3505.827	5689.818	1420.935	0	2245.4	541.6893	0	5575.761	937.8849	2683.758	894.5107	5770.406	7187.901	1610.647	2467.324	6350.319	2429.446	1317.255	4088.068	3014.7	11417.57	4161.521	7330.291
ADP-D-ribose	2458.736	8517.046	16028.68	13106.71	21210.18	51275.75	131845.9	7450.725	18147.65	5440.206	6725.631	17067.17	26620.65	71637.92	28898.22	94293.32	12348.56	5575.93	1521.535	969.7305	12628.39	21468.19	12530.21	33772.32	27647.5	22056.43	57113.79	1282.895	12539.71	26601.26	1913.599	5007.401	0	7683.538	15079.72	4860.983	18770.45	7743.482	3154.724	7767.936	13685.3	20503.21	1085.897	4249.998	6081.169	13878.79	4098.43	720.2082	0	1181.272	2174.256	2806.855	2449.962	3460.853	10499.64	24037.81	7677.194
Phosphate	316931.6	259253.1	394633.3	298631.5	161960.2	385848.2	434638.8	117526.4	397553.1	1082450	134332.5	730769.8	17394770	1049708	1405341	603352.8	9675429	494527.8	385045.2	500794.1	5648042	410587.2	213337.4	1229291	457618.2	262420.8	552376.1	141552.6	910654.5	389140.8	240921.5	1961449	523500.8	127224.8	991890.8	112756.9	615852.8	641182.8	399170	2062852	4326244	964322.2	208731.1	206461.7	115007.2	78765.15	261490.6	256514.3	284689.4	524906.6	1005008	1101585	235805.8	205255.5	238163.8	281550	126650.2
D-Glucose	3971524	3206558	4620070	7825492	4716032	8466473	6262976	3944026	3678470	5374378	3222451	8873504	8516990	5669640	4687778	8060898	8375080	5028114	6349334	5389664	8445783	3130056	6210674	3535392	3790460	4070049	5084542	4669295	6701462	6362806	7725236	5516632	7331490	6488052	7658848	5759820	7183218	4644656	8420199	2014084	10233510	10235640	9721771	5458830	4981202	6908430	8501404	2949519	6661748	5225744	6710148	7390278	8717593	5173240	6670176	5623628	6336216
D-Glucose 6/1-phosphate/Fructose 6-phosphate	36977.86	43916.43	74284.38	121098.1	55898.29	112609.8	124791.7	15510.12	55912.07	251787.3	46014.62	154569.2	3214654	181510.9	147790.3	53560.98	263205.6	35712.46	46721.76	114413.4	1125362	114328.8	99519.12	126505	94084.66	57368.09	98290.84	33105.79	170269	148632.2	72272.57	112203.3	66534.95	23455.65	122103.1	12933.47	130131.6	64816.86	88273.19	667152.5	861872.2	192733.8	26900.26	30344.71	23753.05	37121.33	48674.32	6700.102	38622.9	111356.3	122369.3	131948.4	31340.68	51932.95	49840.78	61694.98	16486.7
2/3-Phospho-D-glycerate	4810.505	6794.842	3871.202	3019.618	1807.895	7712.682	5589.914	1688.861	6381.969	3755.982	1142.756	14021.26	125798.9	8700.415	6084.692	8972.676	16051.51	4338.581	5754.756	2434.537	31331.92	6206.289	3633.023	7591.772	4601.407	4960.296	6534.737	2492.792	10045.82	6944.772	3502.953	24727.58	3905.716	1177.721	16863.32	4781.863	2400.618	3810.809	6794.732	6839.55	18205.27	12501.69	3852.034	2265.256	2963.166	7095.081	4190.663	1907.449	2992.01	4670.222	3261.498	6277.627	3904.49	3570.805	4594.765	9649.833	7229.152
Phosphoenolpyruvate	11026.1	8642.945	19457.25	14577.5	8706.731	21710.86	23909.28	5678.065	11013.82	14756.86	4513.244	20144	77000.14	24746.74	23849.78	19022.1	46490.7	9383.819	8825.136	6518.086	41241.06	9577.648	12223.8	13763.75	14804.15	8284.923	14533.65	4406.135	8098.166	10380.56	5961.811	13265.36	10319.76	4964.941	11595.88	5511.413	15555.68	7675.402	5579.046	10514.21	38331.24	21327.73	2678.441	3971.103	4487.176	8568.016	4420.922	7041.264	4405.81	13154.73	7047.189	8301.719	4189.689	9803.309	6930.983	9921.142	10010.39
Pyruvate	3031768	451198.2	1708612	605218.9	338166.1	581899.6	558215.7	207758.5	257591.5	297538.1	399258.3	999048.4	444872.5	389855.8	297386.6	1128308	388971.4	279317.2	1296294	1225762	402295.8	393971.8	747672.8	299821.2	256837	168603.9	294348.3	225420.4	256650.8	1083987	868443.4	1520236	913550.2	234818.9	398345.7	358108.5	331471	252973.8	476860.5	128535.1	471790.9	662197.3	398622.8	252825	188905	606680.8	445024.7	394877.2	1534592	518328.1	363786.8	719749.3	487105	276596.8	363908	284296.3	358014.3
Lactate	15981820	8864611	30569430	6809690	6406448	21260220	8145802	2817458	1764146	2944051	6054688	16117290	3692149	6098044	3282027	22920680	3532628	2055056	4822946	6283918	3522399	2116264	3840874	2696472	2130090	1642832	2700075	1662861	3030873	3956593	2628145	6722746	3566132	2778165	4352508	3600563	3951531	2558188	3220681	786917.8	4048236	3391710	2854340	1989177	1582999	5566032	3870117	1974082	3935860	3623617	2911433	3017065	2940453	1906124	2806981	1979753	2698148
Maltose	545709.8	623601.6	847117.8	1298719	647472.8	711148.8	935243.4	421218.8	547296.6	890796.8	762262.3	1290620	1516680	1045359	642741.4	920682.2	963000.8	578075.2	728001.6	611714.6	1234901	703033.8	1115160	709552.2	1207137	665742.3	849892.3	635941.6	1313033	1386183	689630.6	1195491	577783.8	899973.7	796695	828951	1144272	762439.3	1087471	541742.6	1295020	1353791	750790.7	676337.3	725638.8	799142.8	1270024	512826.2	528209.6	665156.4	858328.9	879360.7	829858.4	665823.9	925220.1	774906.3	661908
Maltotriose	143830.2	150661.6	204131.8	348494.3	89264.43	105230.5	121426.7	76271.65	104557.9	207420.3	121589	283368.7	346079.2	171747.4	97651.45	137190.2	161046.1	122466.2	183552.2	123772.7	327410.3	140639.9	206681.8	163226.8	158210.3	146949	154354.7	99629.53	189778.3	156689.2	170140.6	197076.8	145102.7	270242.1	172761.4	187600.5	281596.7	144851	204867.8	121116.2	315127	315680.2	178739.5	161471.3	139692.5	195463	226813.7	168984.4	150757	187955.1	271698.4	152425.6	157941.8	169732.5	200922	152827	149771.6
Mannitol	101770.3	114001	170394.7	274421.5	83014.92	201994.8	88808.21	74218.45	104095.7	192880.3	81444.88	270664.3	638432.6	183392	103458.2	161441.5	283055.9	111800.7	96727.99	130019.2	307764.9	135667.4	80456.07	95679.1	127234.3	89432.28	92444.6	70904.93	198826.4	142623.1	54813.91	207931	100064.9	107206.8	182872.5	105969.2	286297.5	96935.4	102680	91981.1	266498.8	202933.1	168448.6	82217.09	78110.6	86395.9	96845.91	93328.49	163964.5	133335.1	216796.7	134377.6	75756.24	88636.96	112350.2	115677.4	95462.38
D-Ribose	2781930	1320529	3155958	3076008	1333115	1440012	1055402	1802906	2008095	2698983	818899.1	2411825	4592392	2129570	1953294	1640164	4825512	2367203	1717575	2093150	4729428	1520555	2142434	2212367	2639528	1842370	1686025	1683615	1842474	1978304	1338207	2255919	3048082	1901123	2783921	2004452	3042758	2173760	1966601	736518.8	4628130	3327403	3216918	1916666	1572021	1740011	1742394	1535945	3449071	2411207	3657908	3458203	2407342	2249134	2205367	2095001	2809007
D-Rhamnose	3279718	2637819	3978502	6180570	2464001	3863218	1669305	1711333	2349250	3384967	2371846	5744580	4743716	2236123	1947317	2592658	3173545	2494597	6691210	3159089	4379320	3746817	4539690	4223602	3103187	3119575	3708756	1708976	3051599	4923170	2425297	5585502	3032055	4264602	3256360	2305901	4956534	3801167	4793430	1328265	4542148	4975614	3834553	2951121	4083894	9420087	3562200	3124900	4715690	3757657	5144454	3470078	3171539	3238383	4673966	4300254	3265574
D-Arabitol	127541.8	66082.77	164686	171861.6	80820.88	73726.47	73330.41	80150.16	72921.49	140262.4	79977.77	102071.5	339726.1	142695.3	55548.64	144582.8	195802.4	123814.4	125040.5	97738.94	272957	136085.6	94894.13	78864.28	138431.1	71843.43	93442.78	86254.09	139555.5	94838.6	66934.35	105738.4	117372.1	86337.16	164036.5	99460.94	162930.5	102340.5	168514.7	77523.71	189425.7	199694	127613	76177.12	72590.59	76124.27	102632.3	84571.35	163702.8	128772.9	225856.6	137548.4	82151.45	78352.61	90821.76	100943.4	97119.87
Citrate	186969.2	79180.82	156073.6	122990.8	141324.6	455116.1	300821	80102.85	108734.7	50898.89	58075.2	168442.9	277883.3	63139.91	75409.72	176811	171039.9	49551.71	111032.4	60029.19	101957	59380.21	85597.5	110215.6	58293.43	43165.68	77343.09	28036.1	55096.82	117451.3	55530.09	262479.2	87815.21	57902.05	82035.38	39395.38	70215.17	45953.61	79721.12	19852	134708.3	135227.5	66798.99	44158.51	37218.7	89019.5	63371.68	71656.23	47440.8	64778.34	69851.62	77870.82	50906.06	45741.22	84941.5	70791.75	55079.88
2-Oxoglutarate	1844878	177277.7	691913.9	348246.5	75274.54	81735.66	183889.2	76541.96	425053.6	1706102	294118.4	1054486	9423192	580964.1	362807	459715.1	3887538	84834.91	1182047	1095171	4520314	368521.8	519633.3	420156.6	256454.9	52149.65	81665.34	67557.38	356622.6	552289.1	482182	990643.2	603165.3	41465.53	535413.9	103616	673558.4	99018.04	1432565	1294588	5561718	2242674	138695.2	96769.84	44445.62	286178.1	152463.8	449631.3	948309.2	1144554	1030507	912579.3	191902.5	479508.6	132092.1	300412.1	337330.5
2-Oxoglutaramate	205353.3	147695.6	235564.5	223391.8	173327.7	275764	157889.6	135420.4	164651.9	152249.9	118408.4	303651.3	216170.9	146577.1	150938.3	179818.5	190854.6	125089.5	208309.4	197240.7	189149.7	191716	183005	216608.5	153079.8	142742	180845	95752.09	136155.7	260524.5	115535.2	209204.8	169011.7	168254.7	159618.5	160308.9	232900.9	144922.7	166675.1	50599.75	167481.8	246204.8	155784.7	122099.4	101299.4	234539.2	156120.4	140432.3	159372.6	163754.7	181469.4	136759.7	161259.8	136363.5	202821.6	142237	184670.1
Succinate	1932410	1425045	3539344	1878422	1706968	12289430	808303.1	2830951	1422715	2195712	687624.9	1477913	7662368	1459508	2546870	1512720	3839217	2061764	803915.3	1284295	4274178	1043486	1190903	1768713	1867617	1513590	1456008	1005347	1669413	1419229	685194.4	929826	1093005	1821596	2861285	1726456	5698262	1398041	1198602	1316871	5184968	2127745	3486739	487486	1677161	949522.2	1572526	855453.3	1327150	2730642	2284433	2712952	1360593	2795468	3125911	2161601	1418279
Fumarate	134592.5	115416.2	151434.8	93138.23	162206.5	406989.4	222657.8	140462	266477.9	41650.24	51875.63	70313.23	120288	42507.32	141275.1	166334.8	202475.1	100367.9	79111.79	51101.66	54991.71	52005.32	77428.03	115904.3	93124.8	102783	166924.7	62474.43	52587.42	68874.56	48910.11	82075.2	65975.69	127195.1	89841.25	142845.8	60404	107425.5	207606.7	14161.69	71953.01	84406.05	98331.81	62495.01	64507.82	195436.3	65960.84	108475.2	111107.3	66029.1	77501.04	139489	69190.15	157276.7	130197.6	102743.8	147787
Malate	690863.8	911099.6	1592209	702617.2	1176635	2876118	923692.3	1030284	2152535	212757.7	343750	617473.2	1704290	280073.1	1327080	1653496	2667064	847564.3	248790.3	136961	486710.8	381352.8	657023.8	1127222	792928.8	1058177	1637829	428446.2	192835.4	681285.2	262282	708118.3	426610.3	1129157	659316.9	908942.3	756560	940216.8	142702.1	83089.84	578371	260231.4	913346.8	496074.6	722175	1745679	718051.7	509885.4	280850.4	418051.7	372988	915238.2	585883.2	1252156	1457496	1222672	1339441
2-Hydroxyglutarate/Citramalate	841243.8	369804	569539.3	848980.2	478777.7	474866	598106.7	298860.3	1674386	2098547	302182.3	1080387	7210786	1297421	893739.6	832813.3	5614362	418518.5	434024.6	951763.3	4889828	647317.1	1247191	804033	530058.4	275013.4	577817.1	278086.3	939559.8	782671.7	346336.4	545781.1	520158.1	277478.5	1676060	337455	2653734	458369.7	816739.9	731468.2	5723000	2257154	480746	245918.8	264853	656549.9	353919.5	350023.7	614193.3	1358274	1008334	734770.6	330650.3	634091.9	502384.7	892853.7	561311
Sedoheptulose 1-phosphate	19455.57	8736.323	14904.92	16671.74	10352.79	17645.22	23156.17	2770.888	17396.44	47825.98	10016.11	25272.95	625687.5	45802.12	36086.84	8779.642	89988.32	11622.71	23841.12	12573.05	323639.8	22531.05	5730.507	21497.02	18511.08	7397.879	30621.94	4655.269	50567.22	14591.86	20860.96	18363.6	19031.97	5587.806	33786.27	25108.83	31943.93	12247.68	13607.19	158034.2	200216.4	46532.36	18563.15	2915.618	4922.93	4020.831	3108.328	1803.156	5387.98	17551.77	15415.6	46050.32	5709.925	7947.833	6991.123	15058.4	8888.538
alpha-D-Ribose 1-phosphate	68220.74	15241.48	40607.15	22705.18	27964.23	53254.62	65262.52	10528.97	12503.85	26831.4	9918.053	51631.25	253590.7	46862.57	23720.77	32563.34	77925.55	10673.79	28675.38	24308.1	146593.4	29141.35	22331.54	27749.88	15343.99	9266.506	18872.93	5633.377	40330.55	31494.57	19099.38	75015.59	40288.14	5604.91	29807.15	5839.061	22818.59	30729.36	31925.61	101581.6	123273.3	40892.44	23172.12	5069.518	3610.731	24561.04	12593.46	16742.02	15090.65	27591.38	14378.79	22268.8	9496.23	15229.6	22634.49	15100.11	13336.38
Ascorbate	3280046	1063350	2055482	1678386	940607.8	1346282	1659866	496487.4	629863.4	1278332	670670.8	2558065	1014947	1355485	997236	1387913	1001401	683999.9	1915338	1222684	871309.7	981951	1495277	893422.2	814444.9	753140.8	1378197	223131.5	1123975	1917833	1022246	1312141	1119605	1184633	1147378	596563.3	1726688	916802.6	1449130	313428.8	1957224	2421100	1318845	858845.7	738893	1572431	1175475	725817.7	1380708	1270326	1369237	1361311	929631.3	501669.3	1247886	387062.6	909904.8
Dehydroascorbate	13223.97	9118.493	10838.05	9550.028	10674.88	16320.19	17879.84	7262.867	7984.535	10178.64	10552.73	15196.25	24155.19	20505.6	22521.57	12415.81	44597.43	12457.64	12824.95	12999.51	28537.36	6900.582	9337.728	15289.14	16816.15	7692.763	10237.46	9694.771	19892.34	10616.34	7914.648	9166.232	18063.75	7324.061	26797.27	7902.662	28424.95	10298.9	16819.73	12271.78	15112.23	28468.53	10074.48	8909.796	8210.761	9454.066	10228.39	9155.278	27403.57	11521.35	24756.45	21838.37	8866.949	10510.8	10920.08	12136.76	14801.98
3-Phosphonooxypyruvate	72471.3	41103.91	59706.12	74138.76	63911.27	90886.22	39401.87	54701.81	37618.02	44953.8	31209.19	72246.32	58900.18	43871.96	21957.79	89056.95	36327.04	85322.76	63599.53	29940.39	46184.98	55462.02	79169.85	63177.36	77907.59	41294.25	57418.84	80162.3	42367.04	32372.43	38205.18	78733.05	74420.18	82444.4	66813.54	87712.77	55083.19	43590.3	86435.99	28113.12	59386.31	52303.18	123741.9	50602.79	42498.01	49666.57	56873.38	57768.27	95215.31	49526.92	80291.24	74243.88	49025.17	66908.8	53657.64	33183.25	49225.6
S-Adenosyl-L-methionine	28651.98	15763.38	30401.29	45901.19	14699.98	53800.36	40516.98	28543.02	75566.46	18965.41	18030.9	69723.98	7926.091	19706.82	25885.24	61298.11	87720.5	78980.2	24475.53	12326.37	61634.23	44529.45	32206.03	35674.86	30372.86	30967.21	41547.11	15729.64	13474.06	28500.05	0	13479.21	13818.14	57867.48	32741.81	74279.51	144287.9	41572.22	46758.94	6712.843	28573.74	100228.1	30304.95	36946.68	16112.12	33786.37	20504.04	28199.83	32072.32	30005.63	40086.05	54493.36	27129.74	47299.11	81821.13	29343.59	66687.96
Ornithine	463365.4	697983.9	981455.2	1078734	1068868	880774.2	1082836	748513.5	1745961	1393296	553166.2	951532.7	1826796	1407663	1176879	1162212	2069195	1355308	1054888	1047888	2137634	1125759	775705.5	1644413	2017415	1536637	1289674	1343622	1282544	1172532	556072.6	1169865	519896.6	1230058	2151021	1469682	1928137	903352.8	1494055	466405.4	2179256	2142717	1190427	1032424	886633.6	904468.2	866380.7	673424.3	805562.7	1389524	1882537	1046822	708617.4	1302861	1217953	1550036	2014223
N-Acetylneuraminate	1420076	531596.6	1570336	570961.2	365295.8	1128455	921477.6	593880.3	488718.3	373384.7	576318.7	904152.8	2107696	420498.5	767141.6	784076.8	1298406	685232.5	1002320	519048.8	1295026	460521.7	864000.6	778655.8	467425.5	440471.5	711862.6	341917.3	337194.4	573561.1	455686.8	2615154	1473216	514909.2	513960	386331.2	576233.7	707234.3	624205	269743	1116278	591137.9	613199.1	371777.9	267663.7	920135.2	493423.2	940119	492776.1	688461.5	807261.3	1889451	535919.2	569323.2	476592.3	575040.1	722902.8
N-Acetyl-L-citrulline	71467.73	118908.4	232897.4	67203.91	200971.6	258665.5	105706.7	202873.4	233416.7	60756.61	161763.7	227903.9	196834.2	87248.02	181689.1	287635.5	218607.9	184694	45265.97	78789.87	130971.6	38510.79	71950.53	157643.5	122823.7	163361.2	250007.6	160360.8	35712.35	115664.9	37298.2	198034.8	89689.98	188771.9	142081.3	279005.2	237925.9	119485	94787.55	16116.02	96815.9	50815.55	178012.2	142590.4	122313.1	150575.1	202992	49963.86	36655.37	44227.87	95223.37	39698.9	108062	100470.9	165937.3	108585.6	183812.3
Pantetheine 4--phosphate	20309.5	28045.31	73267.88	59268.79	48239.94	63384.47	24407.62	16293.43	50683.02	31434.34	9413.139	25213.26	50504.64	15248.71	26644.31	44858.79	22624.84	31601.47	28814.97	47982.19	14936.71	41362.12	53041.37	44124.59	37913.3	27223.43	52182.26	4931.51	30733.51	69563.29	20283.59	66084.82	36474.14	53756.64	42217.46	29266.02	37139.21	13364.07	37598.68	4178.317	65105.13	50421.46	36270.92	15069.81	15844.73	37732.37	33071.72	19021.93	41838.47	23958.05	64215.79	27399.62	17953.56	19654.64	21451.33	48289.14	40204
D-4--Phosphopantothenate	15724.71	7418.905	11084.71	5645.648	15360.12	20196.18	10663.33	15558.07	13202.43	6504.603	3284.339	10720.98	12728.94	5478.809	8289.753	9000.526	22741.16	9174.94	14718.34	10490.58	14864.7	12247.02	9437.194	15926.62	15305.47	8499.453	13457.57	8612.894	13016.31	11575.8	4004.801	16759.29	4380.35	10037.31	6756.162	5413.986	6617.486	24201.47	12868.64	6591.259	17738.54	11052.68	17669.93	9174.409	9309.776	15013.27	7803.604	8923.779	6500.613	12678.84	9702.991	5249.51	9235.395	8323.257	10650.47	14331.82	10398.13
Taurine	95919240	38042120	47194290	12726790	21630150	170861800	35253380	106943800	10878740	494433.2	12102070	20466110	4249158	8895066	33764030	27839600	9720140	8132946	13723130	1964343	2630694	3420656	88790010	5863154	6598240	16035650	26842570	5977212	308195.1	3701532	1156283	16982500	99624090	23331470	3905298	19479510	11440670	4927830	2509730	239007.6	4169550	5266188	46636220	13042560	33926430	73776240	42209120	40247340	66070300	8668188	4251710	79644000	63661920	11954020	34396450	10140490	30378920
3-Sulfino-L-alanine	1515072	1023809	1300648	882595.2	1723456	1239095	748529.8	1466111	545132.7	105601.3	653182.7	1470502	214861.3	295423.5	557648.8	592918.3	163265.5	378413.3	965067	266343.4	171755.8	265297	1180618	183981.4	153917.5	638733.7	1206387	284137.5	1728.707	1426214	163712	795852.2	599666.6	650053.2	74052.21	698691.3	254431.2	508632.9	295062.2	28330.31	187622.3	582914.9	714645.5	512152.5	587621	1007222	682229.3	593194.1	1274336	556787.7	170167.7	800176.3	619358.5	312563.6	706397.8	603869.5	733640.2
L-Selenomethionine	70114.73	46030.95	52368.92	33484.02	88598.48	105399.1	89009.25	77813.12	59674.02	20821.97	34065.09	92850.12	37013.53	18490.47	50638.8	59533.52	52116.97	28839.77	65983.34	22944.72	21390.89	24805.17	48681.82	20931.42	30256.16	24564.92	70525.19	15681.71	39674.03	79980.8	11921.44	52015.06	47607.43	36115.13	15238.1	44483.19	19890.38	27394.36	24753.37	4991.572	56678.45	46319.97	21413.19	18383.66	22455.93	97778.85	27012.38	34952.75	23191.62	30160.74	17396.1	33495.7	23636.48	31843.83	50000	50487.57	43284.61
3-Sulfocatechol	42350.77	51426.48	57822.9	53565.05	40045.22	69865.53	47218.17	35181.3	54177.84	37548.47	20758.99	75361.32	58410.21	43780.5	53996	55043.68	68319.88	53191.91	73556.51	39799	49013.34	56883	51568.38	81080.98	56266.95	49458.88	86689.55	33206.67	32319.82	60006.45	30488.78	53329.57	45166.35	47533.29	54857.85	44807.09	68078.94	37377.74	42694.43	8762.823	74089.56	61572.25	52927.19	31821.64	37330.47	59524.64	45751.57	48098.45	31557.9	36556.03	49582.42	64440.14	56205.71	38822.6	56283.58	77563.2	70898.49
L-Cysteate	175054.6	192143.4	211623	193996.6	200267	334891.9	313134	201640.6	245484.1	220734.8	106620.5	225679.8	409362.8	361182.3	213407.3	240116	346105.2	113275.7	198313.7	177060.7	373873.8	105956.4	138920	154956	241740	110597.2	215548	106071.6	245072.5	155510.3	83971.76	259300	209890.8	150288.7	299982.5	148726.4	227044.4	153994.9	140131.5	150553.1	401651.6	329470.9	121987.9	92516.06	74136.81	162040.1	105653.2	99680.25	137305.5	138907	200498.1	312329.6	126818.8	121828.4	139847.2	149202.1	172828.8
5-Hydroxyindoleacetate	12904930	8573163	15778120	14073960	7310766	3685986	6290606	2084848	1927256	5428894	3588771	15420420	2762807	1842358	3617325	6144260	1533506	2117042	7432146	3734254	1134229	2605681	8871707	1805192	378861.2	2695188	5261382	607528.4	2801724	10646970	2705592	6973374	7463018	4280068	1572930	3398732	3094398	3861084	3470798	32759.52	8162422	10611840	2107580	3343947	2638097	6152682	4309386	1065842	6801394	5057158	3197096	3234390	3482198	1447627	4917104	3182823	2759854
quinolinic acid	4064634	4762854	3285682	2520321	8554865	2219798	2565834	5982904	2709322	43944.88	1413214	3411587	89143.73	1569751	2637643	2474991	154553.8	529710.2	3433567	727994.8	30416.18	764383.6	4470725	150903.1	87868.05	4423896	5379596	299396.5	30681.22	2623066	129905.8	1890285	2011718	2953369	92053.26	2001161	853807.8	1748118	394063.5	15076.42	50446.43	1270796	2472333	2297303	2491660	3159766	1909483	2434449	5207864	1732837	194364.6	3079192	2667595	972394	2882089	2358500	4159441
Picolinic acid	8680382	5025934	12819830	14145720	9873718	6319966	7440988	5480824	14605940	12632770	3954715	10241410	29212670	11701720	9084452	6992410	20770690	10544740	7604926	11855040	25342900	7771046	10113260	10007260	14957440	11744870	8788421	8144310	9356641	11029940	4415962	7225428	7723604	9192536	15383980	10233930	19227980	7846118	11334630	4882802	25819570	14669620	9948292	5772670	6198338	4139976	7610576	5408477	13855090	9036647	17659980	11205680	8550619	7556932	7141864	11180660	13541210
g-Oxalo-crotonate	254234.1	67158.47	133736.8	133671.5	83278.02	151484.5	131795.4	62195.98	104542.9	121991.1	53450.58	157025	202710.4	119349	92412.27	110187.8	238723.5	104598.8	129608.1	99324.27	178358.9	85663.93	134971.9	145176.3	133053.4	70382.71	91928.76	57319.82	102715	143299.3	82048.26	127616.4	96019.28	73902.88	97612.1	68867.01	120952.5	52998.62	124234	29062.92	242596.2	182384.2	109042.8	62686.07	58244.97	111618.2	92882.52	64535.39	88646.93	82914.41	94826.03	102423.6	82508.37	83495.41	82248.59	74288.11	88525.71
2-Aminomuconate	87029.1	41640.41	115637.5	84290.35	73622.31	106601.7	65530.95	58379.71	72544.13	40691.59	29636.46	110174.5	0	44324.34	39461.53	56128.9	0	44193.92	114038.7	53498.33	0	33369.51	126593.2	159363.4	119400.8	47375.62	55132.89	34572.43	42481.89	74825.05	36913.61	67587	46306.31	95118.96	60157.57	49322.85	73806.45	94010.12	57521.04	12074	72090.49	67120.77	64306.22	61306.09	59291.07	68608.09	83563.52	38717.11	43028.44	38673.84	45442.07	59179.68	91780.95	56870.15	73234.52	48400.98	76012.35
8-Methoxykynurenate	6133.599	6963.381	13730.52	16071.71	15419.98	3040.879	6505.709	3300.599	24006.93	104866.1	3227.514	3601.779	72216.97	70057.84	1687.451	8616.173	48913.59	13586.02	9391.268	6287.516	72410.41	31239.62	20527.51	37987.15	89916.29	9690.358	6071.665	72797.9	48172.58	1945.468	8611.991	2850.745	17102.12	4551.086	36037.35	24279.52	45523.55	25277.78	32377.9	79805.82	82269.58	37085.26	2928.802	8052.895	7396.503	3844.903	2607.953	7970.789	16744.46	33384.95	48847.95	12588.53	1722.344	24575.6	10586.69	4463.982	23790.88
3D-(3-5/4)-Trihydroxycyclohexane-1-2-dione	1001654	1119281	1505027	1458441	703900.8	989531.8	562507.4	495599.2	746300.5	962268.8	670587.2	1430936	1357317	647054.4	749202.4	856124.1	974825.5	1135172	1632652	691707.3	2602262	1500305	1410698	1342121	1213569	1073988	1174656	397980.3	899097.3	1288403	711222.8	684341.9	947647.5	1135164	796220.2	895412	1364047	976567.9	1529369	218524.6	1312816	1288655	1597296	945483	1188847	1113548	1375250	1030403	1383688	1011643	1281864	1367102	1200124	886049.5	998673.2	697350.2	1058127
Glycerol 3-phosphate	13344.88	9588.472	31980.12	44594.13	8138.59	29451.51	6868.316	18651.07	23053.36	30373.05	1106.316	15316.8	231608.1	23272.09	15308.38	3454.479	69362.02	17437.42	6265.965	6594.828	298729.1	16412.88	27478.38	25336.85	24998.8	11955.13	16102.79	18120.95	8723.087	22523.64	697.7114	5730.941	13322.77	4604.615	5341.221	6306.2	31159.99	8700.414	6971.894	70333.83	110756	10621.06	9059.95	1014.088	10665.25	3533.939	6281.281	4975.333	7946.961	14158.55	14312.67	19726.17	9031.356	22684.95	9268.264	21188.16	9939.966
Sphingosine 1-phosphate	67787.96	20106.04	53692.86	22563.05	72484.98	63719.12	99300.23	50287.94	99369.24	29025.45	7242.728	0	24771.79	58973.81	20680.95	62591.91	114782.7	60349.57	25770.8	15867.98	15413.52	69992.78	0	102125.7	107471.5	74848.84	86431.53	43761.79	29697.15	15172.54	11774.21	20089.72	45299.11	63581.38	67239.9	31201.1	0	65280.1	20910.35	6718.27	91867.95	36985.61	0	29473.6	36487.61	0	7406.211	21186.17	21964.4	19834.43	19363.13	45083.71	39590.49	61979.61	66549.02	86082.57	48735.67
Butanoic acid	2117843	2162938	10632270	7002908	2310921	3371991	848018.6	3958985	5838936	18571920	610312.9	3354811	87194020	3803759	3670630	631132.7	13791740	10857630	968228.7	3110351	89919620	5833962	8560487	9262301	20880170	3409621	3055286	8366824	3813697	5993856	779086.7	1632382	5383460	2572457	5841448	3297804	9327959	5204278	2328501	8884485	43654180	3568758	3448017	1577168	3682889	814511.9	2167467	1071453	5335304	10359610	17065080	16168150	3929105	7527834	2438950	7882602	2604655
Pentanoate (valerate)	1025340	751583.5	2108930	2492294	814371.6	1633466	648025.1	1031065	1258217	1595346	460745.5	1223574	4575804	1374967	957546.7	404499.6	2963889	2042699	682607.4	623498.4	5005000	1285964	1374869	1882716	2328912	830868	1403500	1171864	1055281	853175.2	491918	656101.2	1107138	786730.2	1477393	796898	1948077	1184596	1133576	1158534	3991087	1393009	732826.8	663916.3	761047.5	738631.5	466138.8	568202.1	805110.7	1043835	1881159	1506477	632211.9	1135347	780742.4	1018037	870507
Hexanoic acid (caproate)	577940.8	361844.5	501633.8	728136.6	611004.9	1808748	826559.2	398467.2	405971	835649.7	270532	769875.5	1965989	486325	257736.6	942270.1	1129416	543853.1	560794.6	414751.5	1254273	517205.9	363042.1	778451.3	957468.8	257225.7	549095.9	436813.1	406092.2	492732.8	269852.2	1177801	726582	519429.8	767428.6	685893.8	500751	484532.2	761249.4	363454.3	1185632	966824.5	1105588	375963	495916.8	450194.1	396471.4	412640.8	895804.8	418517.8	863592.3	629931.3	289532.2	356092	380649.8	542597.6	565291
Heptanoic acid	449912.2	337917.2	419345.8	515770.3	794580.9	965483.1	582080.1	308428.8	299093.5	457353.5	249875.9	773342.8	763322	334910.5	216081.7	843986.7	460139	344382.8	348255.8	433215.8	618984.7	294391.7	398535.8	473375.8	391406	179684.8	396792.2	429784.2	401920.3	370925.2	262966.7	775922.2	562415.6	403235.7	414322.9	792255.4	443610.9	327858.4	638973.2	118758.2	697179.2	737410.7	821267.2	489937.5	350699.1	427418.2	403429.8	429934.8	718317.3	317521.1	487885.1	501707.6	369723.4	301742.7	420741.5	419292.8	511303.3
Octanoic acid (caprylate)	784853.2	464758.7	693509.6	832888.9	731506	1658954	1167497	387601.5	638841.4	455309.2	315782.3	1375696	1225816	341347.3	306145.6	1133104	531877	593165.2	642390.2	467472.8	558008.4	617640.2	549712.6	911023.1	624809.2	398606.3	412769.4	387880.7	591297.8	501677.4	238083.1	1780642	839338.3	790965.8	1018898	1005939	713869.5	505621.1	830109.2	180298.2	954863.5	997780.4	1880105	690668.6	599045.6	854642.1	671104.2	482809.3	1502769	500379.2	485938.4	782186.4	486442.9	311157.2	739712.9	629147.5	1039008
Nonanoic acid (pelargonate)	1395860	788246.8	1017906	1609463	1998345	3295780	2646149	675252.6	840883.4	942428.7	762595	2294357	1554213	840533	551483	2330880	1655691	997386.9	1216906	836132	1278304	977980.8	1219917	1245906	1235282	748134.8	1038730	1054100	1167755	907832.8	634472.1	2795152	1549410	1341681	1594798	1566906	1317062	996043.3	1529016	434177.5	1762362	1696629	2514600	1153054	874621.2	1519370	888433.6	1156302	2426746	1052569	1502330	1676964	996338.3	765418.8	957136.7	1290105	1294095
Decanoic acid (caprate)	123151.9	95821.2	101864.7	132941.2	150682.9	261272.6	212149.2	81902	76489.42	105717.3	79516.95	197575.9	173718.5	80567.71	49682.8	224649	125903.1	79282.02	119973.8	97008.56	113636.8	85317.9	103185.6	136096.5	139870.3	63823.08	131417.9	101187.7	113118	94203.47	69519.66	213945.1	159377.2	97014.18	158833.3	188331.3	121834.6	79428.5	155544.4	47019.88	147407.7	173708.4	212809.7	86681.35	98020.54	103720.4	94803.32	103935.7	261136.6	95856.59	117843.8	126265.1	95961.13	87502.59	97874.66	106100.5	131821.6
Dodecanoic acid	104406.5	74466.65	82746.3	145598	160325	184164.8	160821.4	60527.69	64679.86	122167.1	52072.01	154126.3	182517.5	103178.5	37256.96	182097.2	147223.6	94304.19	94948.79	90483.44	137387.1	93414.9	110039.7	104873.8	102188.1	50674.81	106826.6	78412.66	193107.9	65826.49	76822.21	163061.4	121951.8	107400.4	241918.8	120811.5	148211	94274.44	152363.2	59677.75	206391.4	225199	169584	88988.18	72824.3	115761.2	84611.98	85456.18	165299.5	85484.94	157272.5	116751.3	82406.34	66485.23	95661.47	83775.7	105187.4
Tetradecanoic acid	1044102	700121.8	1054765	816296.2	928288.8	854084.2	770139.4	314200.3	736181.8	1321358	381746	903680.5	1310029	1040414	362688.6	949576.6	1529368	603707.6	823770	867127.1	1014488	637809.5	927694.7	916695.1	800553.8	261799.9	640674.6	361713.4	1612061	667496.1	684937.1	1626591	735616.6	835623.8	2015944	635537.2	1378136	780438.8	1443278	541377	1966621	2617609	740720.5	585189.8	437608.6	1464607	493533.8	467513.2	636614.7	807313.8	1129965	780149.1	538842	494756.2	1014871	1149446	751214.7
Hexadecanoic acid	18592250	15027410	16607730	16187260	19850990	23023130	15994820	7328270	13902940	16716170	9434505	20968040	32024880	12135860	9321015	35181620	33231360	13867890	15351570	12743940	11195930	6701756	14453980	19966940	9984197	5660690	17159570	5232474	19587640	11216840	16962740	39954470	16879450	16683940	20205360	11887000	18770290	13791730	13728610	6493220	38454320	33244810	14715310	9765352	6002640	31089740	10918210	9169478	11691820	12174600	19199080	21170440	11353800	8741671	22443240	23491360	14096420
Tetradecenoic acid	62631.17	60800.25	39182.89	45710.03	64905.75	109385.2	59404.08	41598.11	51450.47	52882.04	42690.75	105962	85953.3	43384.35	40994.2	86217.62	82199.56	92178.88	71194.98	74390.18	54452.22	58592.73	65745.58	72771.88	48328.6	35200.48	64054.49	23600.26	148937.5	53202.92	64074.86	101291.2	103519.3	99358.44	111149.6	41352.84	52773.14	54554.56	136350.8	32312.76	111453	141087.3	95306.01	50198.01	32848.55	91795.26	49432.28	41330.91	47326.25	45574.34	171033.7	107654.6	43917.1	32646.3	61704.01	49752.64	37481.28
Hexadecenoic acid	3451488	2048138	2821292	3203217	2123773	2234076	1684278	1092222	1406556	2182493	921710.9	3323412	2939678	1762854	847707.1	3939219	3950775	1969951	2905254	2305343	1491181	1387963	3039874	2088922	1711820	581048.1	2293972	834227.2	3093838	1955062	2627104	6518972	2007150	1689960	3204869	1568813	3104092	1335672	4233150	672581.1	5799300	6990916	1801536	1221720	776754	4392694	1123230	1611041	1588498	1584104	2934136	3476655	1423405	854525.2	2848219	2160681	1168569
Octadecenoic acid	41326660	26267440	26879410	24261460	22878680	25052100	22346700	13152590	17705580	22050170	18488640	38034650	35339080	17478600	10636300	60439560	30187200	19139480	31820680	20811830	13545470	16662180	21335270	26301250	14520870	7079466	24881430	7371288	21600320	21998060	30796120	54608290	29259880	18553990	18488650	21630570	16965110	15388170	26275890	6523938	59943310	57020290	22958350	13500320	10254210	50520100	16571320	14925730	15749080	18475650	26857660	35119350	14937400	11025350	31198880	38434530	16956500
Linoleate	120485100	60674520	58676380	71219510	32737170	42428490	37149700	22734600	25979710	46161600	36253170	78079340	59914720	30002310	22405940	87103640	51136200	38884940	65139490	49771810	25433690	31961660	64496940	48014820	31647620	13927480	52494640	20037270	46784010	60955770	54594350	137867300	60775880	37537650	33538950	46411340	38509520	26493660	61244500	12835580	119215100	105359600	50571600	21582220	19863810	123366500	41754330	28671580	22124250	45749350	42632170	78605690	36137750	21981590	69757030	62430360	30788150
Octadecatrienoic acid	13154140	7105412	9509749	7609292	3997114	4005410	4643108	2193487	2651036	5021658	3336588	8542768	5900584	3676596	2161663	10495640	3940281	3583150	8273558	5728370	2115502	3589308	7670034	4060571	3052519	1236370	5264256	1971077	5370626	6332114	5984522	15737500	5473510	3028115	2385295	4127957	3393362	2002334	8005852	964690.3	12810730	10686520	5803532	2857673	2492462	14270770	3895167	3529493	2281556	5026300	3662425	7748904	3170197	2551786	8230826	6083264	3244263
Eicosatetraenoic acid	15147030	10677420	13563920	11249250	21005820	18463570	18843750	14393870	12274910	11183170	9971380	22623110	14231810	10303520	8691910	47519050	13461080	21682870	17968390	11941970	5771992	8321580	9840478	11084140	9641240	8840416	17399410	8809867	23373370	8418476	24145390	38864440	21053430	21329170	19509490	15827970	8718674	10958920	22362090	1309598	15325590	22229420	21633630	13487320	9032531	19845500	14020510	8048630	17834850	9238717	34800820	30542790	14747020	8818754	14444130	13658230	9296455
Eicosapentaenoic acid	11110580	8029740	8609011	7510474	5647732	4899179	5405862	2783686	2749928	6555502	4992141	10316790	5527768	3580481	2648770	13659170	3499955	5610274	8744929	7220032	2417074	4218496	5679840	4781960	3309197	2497065	5817062	2434895	8861524	6278572	8912131	15032980	8336352	4379234	4298500	4049680	4174557	2996353	9845724	794303.6	7457746	8899190	6038726	3709663	2587558	11313620	5223768	4114140	4312282	4922658	9496733	12017520	5162652	2671766	6962662	5011848	3664760
Docosahexaenoic acid	11313320	7558608	8426505	8042404	7737568	8770831	7522596	5376438	4442476	6208608	4590220	11132210	6701658	4496795	3917267	18415100	5136350	13290360	7894090	6826064	2663080	3281116	7318662	5323322	4243882	3389172	7187932	4806412	10031950	6432160	9529708	16345710	9353066	9666343	8873003	7884440	5281474	4306570	10724850	763277.2	9074727	10551690	13766890	6606162	4079289	11369570	8211172	4233045	9805073	5582538	12526930	12887040	8452419	2825302	7457164	7468446	4930691
Dodecanedioic acid	6504056	3479273	10284880	8745185	2412465	2499264	3386399	2411747	3051473	6783276	3275049	5528836	6471198	5791554	4784294	2325796	3678611	1683907	2170357	3769078	6979080	2272801	9066720	1433257	1767585	2385217	3096016	2474387	4488604	6483688	1784603	1333476	3308993	1185065	988259.2	3810356	4555728	1249903	3063073	2689546	6355196	5709076	2008733	1520934	2840345	3828595	2800052	2723442	2710981	3324475	1376375	3144455	2578685	2420250	2442009	3646146	2952323
(8Z-11Z-14Z)-Icosatrienoic acid	2779443	1498025	2131075	3053798	3544988	2455131	2659691	2157695	2026839	2391515	2084104	4474463	3528583	2441555	1285813	9968117	1645184	3546294	3502040	3070367	1305728	1283504	1783075	0	1620531	1685173	2610976	1476953	3423729	1101456	5132308	6072564	1938061	3154074	5578978	2656807	2030366	1864706	5655606	1027752	4321444	7570928	4174986	1975986	1300832	2974181	2130966	1810303	6153530	1768739	12600790	6345656	2640839	1428337	2423216	1471745	1661980
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid	2183903	1124792	1733375	1862674	1451798	1213193	1229757	786808.9	954311.8	1342902	905628.3	2048154	2039256	1245048	724532.5	2862871	1428719	1481057	1802948	1241296	806234.3	585417.6	1409794	893323.7	796905.8	829930.2	1167003	640268.1	1917590	796435	1308111	2986302	1355982	1103682	1631129	895465.3	1562530	1018711	2236922	626597.7	2959125	2855078	1704796	1164312	642950.8	2493764	952151.2	920242.8	1562533	921477.8	2379809	2645143	1355320	584307.3	1534732	1181357	1079677
Biliverdin	47187.34	41639.89	110731.5	124416.8	33732.4	45288.73	8811.953	44265.63	48920.86	12474.57	27503.94	83612.57	60865.11	10757.7	117643.4	51674.61	76530.35	25755.67	116603.2	34066.25	52767.49	59591.92	92065.3	152584.6	54427.11	54066.97	64828.93	22128.69	15698.01	99203.09	39839.53	130015.9	99114.9	50742.8	20668.97	48896.5	18108.78	30731.59	102220.1	713.9819	61550.36	34435.61	130787.3	43409.89	45021.43	40467.69	47817.77	119215.1	66676.16	66956.47	83986.66	172509.7	66831.23	43822.36	39093.24	53382.98	76025.6
Bilirubin	101849.7	101451.6	74162.76	131924.8	113432.4	236536.1	55734.22	233390.4	137893.9	12806.19	25886.68	93737.75	13340.58	66139.88	65556.05	135572	172687.3	242935.3	102528.9	30514.17	30320.23	87557.23	115896.4	247570	80412.3	232678.5	288672.6	30868.19	18598.59	56875.75	46765.82	175352.1	128451.8	278870.5	76098.72	140902.5	128550.1	144787.9	24479.12	4761.262	43420.54	43524.83	281172.2	143991.9	120383.9	155717.5	152577.3	68526.01	88919.24	42172.39	45523.57	143765.3	255265.7	156911.7	138737.2	136428.2	156526.2
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	CmpdID	parent	medRt
L-asparagine	C00152	131.045	0.6239687
L-aspartate	C00049	132.029	0.5875146
L-glutamine	C00064	145.0607	0.6451513
L-serine	C00065	104.0339	0.6411746
Adenine	C00147	134.046	0.6834796
Guanosine	C00387	282.0841	0.6741437
dTMP	C00364	321.0491	0.6535971
Thymine	C00178	125.0343	0.6867616
UMP	C00105	323.0288	0.5898435
Uracil	C00106	111.0186	0.6732387
Inosine	C00294	267.0733	0.9980047
(S)(+)-Allantoin	C02350	157.0358	0.6633913
5-6-Dihydrothymine	C00906	127.0501	0.6425558
Pyridoxamine 5'-phosphate	C00647	247.046	0.5692315
UDP-glucose	C00029	565.0482	0.5509077
ADP-D-ribose	C01882	558.0645	0.5689626
Phosphate	C00009	96.96825	0.6044807
D-Glucose	C00031	179.0555	0.662639
D-Glucose 6/1-phosphate/Fructose 6-phosphate	C02965	259.0224	0.578764
2/3-Phospho-D-glycerate	C00631	184.9842	0.5546179
Phosphoenolpyruvate	C00074	166.9743	0.5503059
Pyruvate	C00022	87.00732	0.6192058
Lactate	C01432	89.02296	0.6206811
Maltose	C00208	341.1092	0.6535656
Maltotriose	C01835	503.1621	0.6560214
Mannitol	C00392	181.0701	0.6595289
D-Ribose	C00121	149.0446	0.6622999
D-Rhamnose	C01684	163.0604	0.5926178
D-Arabitol	C01904	151.0603	0.6685477
Citrate	C00158	191.0191	0.5972906
2-Oxoglutarate	C00026	145.0133	0.5644943
2-Oxoglutaramate	C00940	144.0292	0.5949525
Succinate	C00042	117.0181	0.5659345
Fumarate	C00122	115.0024	0.576712
Malate	C00149	133.0131	0.5606951
2-Hydroxyglutarate/Citramalate	C02630	147.029	0.5669459
Sedoheptulose 1-phosphate	C06222	289.0356	0.6234205
alpha-D-Ribose 1-phosphate	C00620	229.0118	0.5919769
Ascorbate	C00072	175.0241	0.6065086
Dehydroascorbate	C05422	173.0073	0.8687142
3-Phosphonooxypyruvate	C03232	182.9668	0.7548149
S-Adenosyl-L-methionine	C00019	397.1326	0.6159667
Ornithine	C01602	131.0814	0.6564525
N-Acetylneuraminate	C00270	308.0992	0.5942305
N-Acetyl-L-citrulline	C15532	216.0981	0.6229042
Pantetheine 4--phosphate	C01134	357.0845	0.6719514
D-4--Phosphopantothenate	C03492	298.0696	0.6249554
Taurine	C00245	124.0062	0.6444451
3-Sulfino-L-alanine	C00606	152.0013	0.6033781
L-Selenomethionine	C05335	195.9915	0.5567939
3-Sulfocatechol	C06336	188.9856	0.5499664
L-Cysteate	C00506	167.9963	0.5885313
5-Hydroxyindoleacetate	C05635	190.0504	0.6777281
quinolinic acid	C03722	166.0163	0.6131597
Picolinic acid	C10164	122.0235	0.6786231
g-Oxalo-crotonate	C03453	157.0134	0.6202544
2-Aminomuconate	C02220	156.0293	0.608215
8-Methoxykynurenate	C05830	218.0457	1.785389
3D-(3-5/4)-Trihydroxycyclohexane-1-2-dione	C04287	159.029	0.6133655
Glycerol 3-phosphate	C00093	171.0056	0.722235
Sphingosine 1-phosphate	C06124	378.2375	1.798556
Butanoic acid	C00246	87.04362	0.7050999
Pentanoate (valerate)	C00803	101.0594	1.059466
Hexanoic acid (caproate)	C01585	115.0752	1.786008
Heptanoic acid	C17714	129.0908	1.94498
Octanoic acid (caprylate)	C06423	143.1065	2.049152
Nonanoic acid (pelargonate)	C01601	157.1223	2.132806
Decanoic acid (caprate)	C01571	171.1381	2.207945
Dodecanoic acid	C02679	199.1698	2.393921
Tetradecanoic acid	C06424	227.2012	2.662668
Hexadecanoic acid	C00249	255.2328	3.066545
Tetradecenoic acid	C08322	225.1856	2.458219
Hexadecenoic acid	C08362	253.2171	2.701558
Octadecenoic acid	C00712	281.2484	3.110338
Linoleate	C01595	279.2327	2.762499
Octadecatrienoic acid	C06427	277.2174	2.534765
Eicosatetraenoic acid	C00219	303.233	2.654165
Eicosapentaenoic acid	C06428	301.2173	2.469221
Docosahexaenoic acid	C06429	327.2331	2.548971
Dodecanedioic acid	C02678	229.1444	1.800747
(8Z-11Z-14Z)-Icosatrienoic acid	C03242	305.2487	2.844905
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid	C16513	329.2487	2.676004
Biliverdin	C00500	581.2432	1.758542
Bilirubin	C00486	583.2585	1.746643
METABOLITES_END
#END