#METABOLOMICS WORKBENCH micaelaroy_20211228_055119_mwtab.txt DATATRACK_ID:3016 STUDY_ID:ST002040 ANALYSIS_ID:AN003320 PROJECT_ID:PR001288
VERSION             	1
CREATED_ON             	January 3, 2022, 8:07 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 (Colon)
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	Condition:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM8-1
SUBJECT_SAMPLE_FACTORS           	-	2	Condition:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM8-2
SUBJECT_SAMPLE_FACTORS           	-	3	Condition:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM8-3
SUBJECT_SAMPLE_FACTORS           	-	4	Condition:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM8-4
SUBJECT_SAMPLE_FACTORS           	-	6	Condition:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM8-5
SUBJECT_SAMPLE_FACTORS           	-	7	Condition:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM8-6
SUBJECT_SAMPLE_FACTORS           	-	8	Condition:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM8-7
SUBJECT_SAMPLE_FACTORS           	-	9	Condition:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM8-8
SUBJECT_SAMPLE_FACTORS           	-	10	Condition:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM8-9
SUBJECT_SAMPLE_FACTORS           	-	11	Condition:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM8-10
SUBJECT_SAMPLE_FACTORS           	-	13	Condition:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM8-11
SUBJECT_SAMPLE_FACTORS           	-	14	Condition:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM8-12
SUBJECT_SAMPLE_FACTORS           	-	15	Condition:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM8-13
SUBJECT_SAMPLE_FACTORS           	-	16	Condition:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM8-14
SUBJECT_SAMPLE_FACTORS           	-	17	Condition:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM8-15
SUBJECT_SAMPLE_FACTORS           	-	18	Condition:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM8-16
SUBJECT_SAMPLE_FACTORS           	-	19	Condition:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM8-17
SUBJECT_SAMPLE_FACTORS           	-	20	Condition:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM8-18
SUBJECT_SAMPLE_FACTORS           	-	21	Condition:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM8-19
SUBJECT_SAMPLE_FACTORS           	-	22	Condition:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM8-20
SUBJECT_SAMPLE_FACTORS           	-	23	Condition:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM8-21
SUBJECT_SAMPLE_FACTORS           	-	24	Condition:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM8-22
SUBJECT_SAMPLE_FACTORS           	-	25	Condition:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM8-23
SUBJECT_SAMPLE_FACTORS           	-	26	Condition:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM8-24
SUBJECT_SAMPLE_FACTORS           	-	27	Condition:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM8-25
SUBJECT_SAMPLE_FACTORS           	-	28	Condition:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM8-26
SUBJECT_SAMPLE_FACTORS           	-	29	Condition:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM8-27
SUBJECT_SAMPLE_FACTORS           	-	31	Condition:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM8-28
SUBJECT_SAMPLE_FACTORS           	-	32	Condition:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM8-29
SUBJECT_SAMPLE_FACTORS           	-	33	Condition:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM8-30
SUBJECT_SAMPLE_FACTORS           	-	34	Condition:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM8-31
SUBJECT_SAMPLE_FACTORS           	-	35	Condition:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM8-32
SUBJECT_SAMPLE_FACTORS           	-	36	Condition:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM8-33
SUBJECT_SAMPLE_FACTORS           	-	37	Condition:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM8-34
SUBJECT_SAMPLE_FACTORS           	-	38	Condition:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM8-35
SUBJECT_SAMPLE_FACTORS           	-	39	Condition:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM8-36
SUBJECT_SAMPLE_FACTORS           	-	40	Condition:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM8-37
SUBJECT_SAMPLE_FACTORS           	-	41	Condition:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM8-38
SUBJECT_SAMPLE_FACTORS           	-	42	Condition:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM8-39
SUBJECT_SAMPLE_FACTORS           	-	43	Condition:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM8-40
SUBJECT_SAMPLE_FACTORS           	-	44	Condition:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM8-41
SUBJECT_SAMPLE_FACTORS           	-	45	Condition:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM8-42
SUBJECT_SAMPLE_FACTORS           	-	46	Condition:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM8-43
SUBJECT_SAMPLE_FACTORS           	-	47	Condition:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM8-44
SUBJECT_SAMPLE_FACTORS           	-	48	Condition:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM8-45
SUBJECT_SAMPLE_FACTORS           	-	49	Condition:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM8-46
SUBJECT_SAMPLE_FACTORS           	-	50	Condition:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM8-47
SUBJECT_SAMPLE_FACTORS           	-	51	Condition:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM8-48
SUBJECT_SAMPLE_FACTORS           	-	52	Condition:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM8-49
SUBJECT_SAMPLE_FACTORS           	-	53	Condition:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM8-50
SUBJECT_SAMPLE_FACTORS           	-	54	Condition:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM8-51
SUBJECT_SAMPLE_FACTORS           	-	55	Condition:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM8-52
SUBJECT_SAMPLE_FACTORS           	-	56	Condition:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM8-53
SUBJECT_SAMPLE_FACTORS           	-	57	Condition:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM8-54
SUBJECT_SAMPLE_FACTORS           	-	58	Condition:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM8-55
SUBJECT_SAMPLE_FACTORS           	-	59	Condition:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM8-56
SUBJECT_SAMPLE_FACTORS           	-	60	Condition:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM8-57
#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                   	Colon
#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.
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	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	Condition:Saline | Radiation Dose:no irradiated	Condition:Saline | Radiation Dose:no irradiated	Condition:Saline | Radiation Dose:no irradiated	Condition:Saline | Radiation Dose:no irradiated	Condition:IV iron | Radiation Dose:no irradiated	Condition:IV iron | Radiation Dose:no irradiated	Condition:IV iron | Radiation Dose:no irradiated	Condition:IV iron | Radiation Dose:no irradiated	Condition:IV iron | Radiation Dose:no irradiated	Condition:Saline | Radiation Dose:Gy7	Condition:Saline | Radiation Dose:Gy7	Condition:Saline | Radiation Dose:Gy7	Condition:Saline | Radiation Dose:Gy7	Condition:IV iron | Radiation Dose:Gy7	Condition:IV iron | Radiation Dose:Gy7	Condition:IV iron | Radiation Dose:Gy7	Condition:IV iron | Radiation Dose:Gy7	Condition:IV iron | Radiation Dose:Gy7	Condition:Saline | Radiation Dose:Gy8	Condition:Saline | Radiation Dose:Gy8	Condition:Saline | Radiation Dose:Gy8	Condition:Saline | Radiation Dose:Gy8	Condition:Saline | Radiation Dose:Gy8	Condition:IV iron | Radiation Dose:Gy8	Condition:IV iron | Radiation Dose:Gy8	Condition:IV iron | Radiation Dose:Gy8	Condition:IV iron | Radiation Dose:Gy8	Condition:Saline | Radiation Dose:Gy9	Condition:Saline | Radiation Dose:Gy9	Condition:Saline | Radiation Dose:Gy9	Condition:Saline | Radiation Dose:Gy9	Condition:Saline | Radiation Dose:Gy9	Condition:IV iron | Radiation Dose:Gy9	Condition:IV iron | Radiation Dose:Gy9	Condition:IV iron | Radiation Dose:Gy9	Condition:IV iron | Radiation Dose:Gy9	Condition:IV iron | Radiation Dose:Gy9	Condition:Saline | Radiation Dose:Gy10	Condition:Saline | Radiation Dose:Gy10	Condition:Saline | Radiation Dose:Gy10	Condition:Saline | Radiation Dose:Gy10	Condition:Saline | Radiation Dose:Gy10	Condition:IV iron | Radiation Dose:Gy10	Condition:IV iron | Radiation Dose:Gy10	Condition:IV iron | Radiation Dose:Gy10	Condition:IV iron | Radiation Dose:Gy10	Condition:IV iron | Radiation Dose:Gy10	Condition:Saline | Radiation Dose:Gy11	Condition:Saline | Radiation Dose:Gy11	Condition:Saline | Radiation Dose:Gy11	Condition:Saline | Radiation Dose:Gy11	Condition:Saline | Radiation Dose:Gy11	Condition:IV iron | Radiation Dose:Gy11	Condition:IV iron | Radiation Dose:Gy11	Condition:IV iron | Radiation Dose:Gy11	Condition:IV iron | Radiation Dose:Gy11	Condition:IV iron | Radiation Dose:Gy11
ATP	81117.61	64090.4	132918.6	395089.6	42522.91	18676.55	149145.5	39802.89	72039.51	102868.1	158865.3	2813.631	139802.9	564456.1	195782.4	35356.14	59707.24	416024.6	67851.13	41367.14	134972.7	103935.6	65692.48	7951.219	42900.29	286276	45726.22	59021.91	69635.02	32859.55	87466.63	82133.73	179015.8	119814.1	32360.91	27872.56	608643.7	35097.54	101683.2	129929.1	305008.7	52153.14	163255.1	126727.6	63718.08	128813.6	104273.5	70861.4	81605.06	106354.8	35449.23	73380.46	111076.2	73489.19	155454.2	62758.78	172361
ADP	852933.6	958330.9	632633.8	1064220	816933.2	311532.3	997350.2	951449.2	957116.7	901367.1	1265430	267491.8	927490.4	1599932	1417901	741956.5	920966.3	1519703	714498.1	468377.2	1163758	858465.3	1110478	324313.8	814079.8	1778602	987818.9	533296.8	893125.2	618391.2	961892.8	797349.2	1392934	1209000	773714.8	632842.1	2743210	522507.9	904558.8	1599180	1646799	468942.1	1432148	1202133	750314.2	1417553	1112498	840966.4	1154705	1292748	705386.5	933977.2	1446223	960471.7	1781752	941458.2	1152033
GDP	22873.78	34456.64	18421.4	23132.23	21781.96	11066.52	27734.31	16263.51	34049.74	30287.28	48727.64	1542.138	22950.24	60689.48	52585.52	21247.76	26292.52	63759.82	32541.35	18377.78	30366.09	23375.29	17187.57	5044.647	18048.7	47885.42	13875.8	19925.69	16600.3	13533.85	26136.79	34253.82	41930.2	24822.61	17552.77	20154.43	113091.9	7281.408	15232.69	34772.44	68996.02	12883.19	31796.67	36435.93	31148.74	49135.96	34297.25	19224.53	23069.72	43051.61	17350.89	18653.36	43833.61	23746.08	58100.47	25106.77	34348.04
GMP	2739706	2681118	1180547	1693883	2517942	568107.8	3564140	2343478	3089088	2396010	2279575	1260489	1788692	2470430	1353883	2565176	3814784	2058640	1751401	1987730	2655125	3042363	3252495	1273735	3288380	2466544	2879066	1470467	2528997	1172104	3043557	1967625	3043879	2844503	2619798	2260921	3403864	1365689	1784268	2621172	2514393	1684356	2315984	3403997	1504756	3254689	3025684	553850.2	2324877	2962334	662736.6	1758444	2330335	2383748	3158718	2212487	2366921
dGMP	9951191	14632920	4664104	6374200	11514350	892661.2	8121018	3368293	9336299	6792618	11409990	8800173	7332986	10656240	7743754	13937670	14071400	9163886	9225160	7889082	13510540	12075520	8948361	3583610	15503670	15758900	9669113	4882680	8613299	4553392	7142598	2441548	6497372	4286434	11418640	6301786	12543890	4266458	5859204	11037990	8622479	3243996	8574235	9534133	3419920	10322760	9503108	1237836	7393922	9767637	856485.5	4993004	7315228	7666446	5970068	6022886	7404840
CDP	23548.3	17315.68	18764.51	23086.53	14181.94	6423.673	28585.62	25842.82	25425.46	34781.66	34126.11	1682.052	29806.75	60531.86	33229.95	14453.02	18194.61	43802.73	16798.76	11339.5	33035.03	16573.03	16653.7	0	8324.576	47867.86	19337.57	8164.996	17804.03	7981.467	18393.24	23823.2	29960.75	27786.27	8185.236	9808.904	101877.8	10384.41	24288.05	36198.36	56146.93	4236.648	42283.61	31883.7	22437.11	39957.49	29940.94	19031.12	19574.62	38179.75	15802.04	19409.46	38679.21	25282.22	44332.83	18341.1	35676.52
Thymine	112018	83246.87	120687.1	74969.21	67254.24	94761.29	66386.93	91683.38	80271.37	80629.05	65087.08	430839.5	236804.6	59425.11	92811.99	78002.99	63599.45	46491.32	328287.1	52777.02	98062.62	70941.13	68064.51	1811583	68847.25	73380.05	146491.5	191198.8	166150.3	433614.5	365350.7	163459.4	69601.94	127080.3	231879.5	575277.3	108197.5	555776.3	309325.7	331089.9	184216.4	246968.6	190132.1	128349.4	207958.6	111223.8	174202.5	128126.8	150392.2	186277.4	219205.5	170048.8	93544.3	71912.05	89135.5	76901.51	97854.44
UTP	20362.79	2287.362	58261.92	104052.5	3563.983	0	19376.63	3537.828	10946.49	13387.96	19701.03	0	27823.46	100627.9	62387.31	2497.705	6728.374	36294.77	5344.422	3293.596	25550.3	6807.717	8339.882	0	3045.756	46674.68	3722.011	4110.053	5147.346	1409.234	6794.766	11588.11	25252.17	11138	3717.154	896.3587	93323.29	6807.244	17024.7	17340.63	75367.22	4720.743	29901.05	21475.36	6998.875	19557.02	11121.21	13526.55	7085.955	14802.25	3003.105	6537.001	17438.8	6594.608	26550.01	8635.805	18399.05
UDP	224928.2	84174.87	266837.2	334221	78955.45	22610.13	214785.3	127649.4	138592	131555.7	202890.5	16932.47	190570.3	377835.3	309309.4	80394.48	113237.2	202709.1	73628.82	59970.5	213553.4	107188.4	107533.1	19425.01	65707.26	355693.2	138031.1	49409.74	95622.31	41747.88	105654	95022.79	134530.5	120564.7	56849.14	58627.55	629420.4	91551.16	162144.4	223633.1	404285.3	59947.23	251283.1	227104.8	98903.9	224449.9	115226.9	99651.95	91573.31	159646.3	40513.19	75530.37	155970.7	105827.2	252328.8	109880.9	139523
UMP	7147890	3804668	3238371	3700980	2335660	594332.1	3318052	2639460	4820582	2698049	2247629	1308301	2434187	2454901	1815363	3574463	3558787	3442364	2099219	2539159	2900668	3834041	3270257	1546918	3582694	3101278	3781218	2038458	2351678	1858859	2819655	1460075	2648114	2081152	2547335	2347417	3824492	1781087	2145476	3003740	2264796	2696889	2439871	2372543	1339773	2240100	2745722	710480.3	2290070	1982371	446597.8	1432162	1850321	2021067	2338729	2202722	1534732
Uracil	11467570	2944851	9313585	6011134	6498756	10648900	3811758	7635800	7582372	9346974	7045504	9978128	8837029	8823801	5644412	7970006	8202602	835164.6	5660654	3284393	8301290	8071118	9361721	6652746	7431586	8173558	9050523	8276952	10852600	9390801	13703720	11586450	8304708	11723360	9316157	12685870	9142439	9121285	7750582	13281050	11737530	8576775	14564280	10205710	11552080	11553130	13163300	11513380	14580120	10198800	12293780	10482570	10930240	9521700	10895260	7016698	7667354
(S)(+)-Allantoin	369965	483096.2	338785.7	536901.2	477831.5	322600.8	493263.8	402111.9	695691	233356.6	289408.1	122547.8	205463.5	323969	237812.2	302932.4	265742.2	262267.1	284196	173144.2	193292	288937.1	343702.9	338350.3	364752.3	299381.6	371880.7	129698.3	238652.5	197007.1	240127.6	272301.4	445248	364954.2	247216.4	217965.5	489905.5	113410.2	141834.5	256263.9	330705.7	162591.6	260968.5	255571.7	242174.9	356505.6	170069.5	250895.4	262886.7	159351.5	129452.6	202151.7	355759.9	373468.1	284128.7	244598	308888
Urate	27007650	43056570	13793300	27097850	29433830	60620720	36074840	39158960	33965580	36636960	29651100	11314700	23163680	25226330	32126090	22666340	31205050	29497940	25080280	17480160	21319520	25563620	29241790	33000240	23638180	21462010	22335070	18957050	49101560	21832220	42066150	41536930	43316940	48585800	35953980	25134700	37951490	16621020	19743220	30117710	26426820	12275600	32568580	29872310	30359170	32377450	32396170	25993500	28861740	31303370	19999040	22374000	26102690	32195790	29348460	19823550	31107290
5-6-Dihydrothymine	847180.2	451284.8	662648.8	735593.3	506885.2	1007012	508914.6	526153.1	334473.3	512698.7	527034.2	325640.3	499662.1	531700.8	821025.4	452961.6	440106.4	85941.78	705915.6	441930.7	468980.3	414579.8	621138.5	1985961	549393	578395.2	367184.7	477663.3	371681.6	341843.3	461549	240163.5	386485.3	536307.1	533900.4	361005.7	259563.1	496004.2	291353.1	494460.9	278083.4	302321.8	529350.8	471021.7	411891.1	555559.7	297862.4	483804.3	388445.5	495528.2	404044.1	473298.7	395067.1	567126.2	506497	497572.2	957326.2
4-Pyridoxate	309000.8	357716.8	343650.6	390341	150546	351981.3	366405.4	143736.5	290737.8	242968.9	267879	115415	215692.7	365257.6	384258.8	176177.2	212753.5	400949.1	864909.5	355572.2	246574.8	301594.4	191809.5	467701.1	209043.2	226589.3	93954.49	215671.3	210045.1	157546.7	326021.6	298432.5	451497.5	264284	182874.5	226401.5	228422.8	206696.5	127632.5	159825.1	162105.3	99456.12	278054.3	137504.5	224544.9	181391.2	313716.4	144672.7	264993.5	143937.7	131396.5	161039.9	228207.5	307098.9	214004.4	162484.1	352281.8
Adenylosuccinic acid	101761.5	637359.4	65557.38	57939.27	553545.4	23869.25	1003188	645803.5	521744.5	393857.2	158231.2	29929.59	130485.3	213682.6	65515.23	246064.4	640581.8	452909.8	527505.4	223064.2	204016.6	552473	961803.9	323850.5	632137.4	171361.2	361322.4	263885.4	413526.7	130036.5	456748.2	307404	956797.3	663275.5	502274.5	213093.8	256250.4	37333.32	79772.55	184006.6	124736	209095.3	291512.3	291826.5	494381	378270.8	713777.2	307159.5	595034.6	375018.9	132067.6	239384.9	618384.4	404460.8	344217.3	300945.3	475453.3
UDP-glucose	345742	384590.8	245804.1	480601.7	328704.6	108974.9	373011.4	298164.1	681558.9	297830.9	320606.1	59099.12	231159.1	303435.6	268685	348176.8	373803	344574.4	217323.5	306633.4	274095.2	260410.5	352757.4	94856.32	415671	469639.6	408066.7	120411.2	121995.2	94864.52	149492.7	112013	137294.3	201773.8	137393	182917.1	572342.7	179981.6	161242.7	312140	206440.6	136775.4	146539.2	228388.4	75396.09	260762.9	149090.2	71604.93	111207.8	182133.5	40447.16	73799.86	195442.3	170553.6	350580.9	167766.5	256080.3
ADP-D-ribose	1286362	1434292	687695.3	1589740	1843472	152633.8	1645036	686460.9	1346864	648757.1	1267884	449439.6	693024.4	437826.9	618002.6	1565133	1464886	1019959	739235.7	799995	1048406	1357199	1743585	298044.5	1506253	919250.7	566448.7	476258.1	644773.3	660403.2	578657.9	27810.83	401300.6	89088.16	553337.9	566795.9	1015729	803916.1	917192.5	1243486	696638.2	909028.8	212920.8	498581.1	94599.91	481072.6	124318.5	59785.16	132817.8	272807.9	80418.64	125206.3	114690.1	52678.49	369515.2	182667.6	158224.5
Phosphate	58731540	83291870	48381200	44410400	61687810	100069200	54912060	69764600	67277380	56135140	53453430	26170500	43839860	54633340	80730020	50037860	63303560	70976900	54534040	36968960	51957930	58610900	61511490	55566800	58390190	51714380	45270320	54058280	77047640	46428370	62838540	71417980	69863950	70287340	63434380	47048860	72696410	40558950	51668900	49783720	59762440	46293840	65264510	53887920	53562220	61758970	61925060	68355190	67503500	67585010	59079880	59041960	74937740	67187660	65771250	58176930	71114140
Diphosphate	5292152	7640540	5171920	4844852	6151876	10113370	7073892	6716464	6990510	6438282	6274362	1971643	4390792	7156226	8523743	5042074	6531370	7253812	5594008	5137486	5698602	7137042	6540836	4510344	5852352	5449766	4209816	7124072	8245046	5325022	7628822	7831490	7233806	9392519	6050882	5173878	7734952	3515801	4378653	5393595	5276598	5175120	7066330	5765842	6059368	6066490	6937802	8265008	8029710	6751546	6928266	6262820	7736930	6960090	7090242	5559786	8964880
D-Glucose	9404302	1860759	5774916	13059120	5295140	1784339	4314216	5442987	5070211	3555815	3850266	3143849	3190029	2106776	1654127	4650220	4064584	1072292	1214918	2646590	2938772	2994731	4560108	1661314	3872631	3374952	4165160	1721274	2521806	1784558	3197104	3183484	3404609	4012526	2313045	4159099	5535230	2843760	3350401	4761830	3427782	2574548	3684652	3405379	3199548	4131630	2166581	3140650	3161836	4423584	2800716	2746572	4262171	4042147	4039733	3903903	3670948
D-Fructose 1-6-bisphosphate	104450.6	241174	255678.4	578422.8	232753	137869.5	589742.8	269551.9	346746	325965.5	200787.2	93506.71	151384.2	307567.3	104750.1	105146.2	416634	286585.2	90818.44	237491.1	157084.6	329489	484861.1	47670.89	519986.2	318942.5	48717.77	155950.3	285773.2	103132.8	304952.8	1516395	1103832	754898.8	131981.4	125643.2	569637.2	85285.09	81546.04	153797.8	277185.7	157903.6	221140.6	175250.9	262932.2	321249.3	366226.9	645449.6	472806.1	271591.9	186716.6	443952.8	442714.3	376191.3	803749.2	420523.7	473816.8
D-Glyceraldehyde 3-phosphate/Glycerone phosphate	425230.5	361731.1	568807.8	659331.2	605592.6	42117.97	625047.9	945533.2	391705.5	566310.8	234626.7	161957.3	300877.1	323873	71581.73	340568.9	582955.1	272099.2	369035.2	352662.6	298040.2	365383	759732.6	167314	565328.8	387453.2	399010	233001.6	359891	251961.8	444644	1241742	824766.6	781841.8	363245.6	466555.2	312974.2	292507.6	250090.3	236391.5	333912.5	311755	416680.9	436500.6	523480.1	543907.6	382215.7	972370.8	444987.3	552688.7	698531.6	667263.9	674849.5	662627.4	1044386	694689.9	607481.6
1-3-Bisphosphoglycerate	4360.56	1288.571	4571.6	90113.55	0	0	3496.936	2955.286	748.2507	2807.773	1988.892	0	1831.83	3498.494	1394.809	800.6059	3994.887	9207.367	3204.318	1369.395	903.7254	3317.553	357.3623	0	2411.54	0	577.3963	403.843	2071.253	0	8168.742	19235.57	13547.03	4925.59	494.0457	0	13998.99	2744.572	933.7009	5970.807	6190.416	0	4019.295	2674.678	0	10898.4	2616.828	5504.691	4425.829	1003.226	0	2128.646	3635.14	1852.667	6735.828	2212.332	1998.494
2/3-Phospho-D-glycerate	705206.2	332448.8	1892628	1509213	542110.8	18131.44	990027.2	455761.1	914685.1	911659.2	915987.6	223496.2	1105713	758756.6	219353.4	453735.6	758086.5	607674.2	277051	386682	714581.3	794879.7	480029.5	93301.56	456238	743467.3	612949.3	618140	1081413	712232.2	1130011	642230.9	566221.2	546929.2	633583.3	496017	1698932	576234.5	1297694	1121701	2323912	725081.2	845903.7	698625.6	471058.5	1294823	898929.7	498462.2	431199.3	629005.7	146639.6	598557	400865.2	426193.2	728242.3	483049	538533.7
Phosphoenolpyruvate	78444.57	32226.08	274070.5	139285.9	50239.37	0	114418.8	70707.55	72146.93	138800.3	73259.74	28870.83	141920.3	87959.49	12742.07	44363.72	83137.79	34748.4	38234.4	40967.35	70903.35	58821.41	49227.98	12866.14	35166.98	84355.6	139666	61842.04	167681	75647.57	179036.4	103671.2	53236.99	73163.04	61354.31	100554.4	349631.2	113274.2	173571.7	237773.8	309788.1	64285.99	168525.6	136324.9	81480.56	254883.9	155325.4	94519.15	51530.51	151314.5	37159.05	114484.8	53006.9	65274.09	102833.5	69215.91	48969.06
Pyruvate	4327018	2402021	3283030	2701125	2061263	1953452	2327330	2433185	2975059	2580087	1965556	681721.8	1940805	1772829	2320001	1906508	1867745	2026671	1717307	812738.2	1523450	1372667	1724148	1544142	1327788	2380571	2989249	779211.3	1909090	1077761	1704779	1526642	1359123	1578870	1562183	1703078	2672921	1017530	954650.6	1514939	1580278	984640	2970244	2480206	1611582	3484104	2056176	1408805	2053569	2107487	1096444	2078458	3606103	2248883	2544086	2185319	2172917
Lactate	184177700	281031000	234818900	188393100	155384100	267385300	163173400	197968700	153576600	133390800	148284000	75728540	173166700	118329200	277857900	130595200	165647900	215488700	159749600	92427560	152209600	149763400	140932800	173207000	167811900	152099800	160532600	101207900	184724700	91599610	137046600	148355300	120522200	107798800	153815000	163104000	131998100	58712120	81210140	95789220	120749700	118142600	178562000	131001000	170599300	203984300	177082500	148960100	195401300	157910400	114267100	113866300	198314600	155541100	128482200	130712500	108616700
Maltose/Sucrose	10337	19736.2	15774.8	18380.31	6129.508	64954.21	3500.872	34765.35	2046.139	19434.28	3808.176	108355.7	68339.15	1395.618	52946.14	3277.288	4165.049	483.0967	12759.93	4042.065	12230.21	50463.49	0	75002.37	4044.056	0	21625.17	53316.95	4914.545	117145.9	29245.01	5980.371	9734.021	3040.573	33417.63	23787.32	3197.656	117829.3	116497.7	30407.38	36256.36	87103.84	19098.26	23117.92	52207.32	4754.173	0	29808.28	5590.076	33850.01	73838.63	41286.04	2237.802	1076.147	5886.385	19004.13	17841.46
Mannitol/Sorbitol	287402.1	821361.3	495541	413349.3	258084.1	2812153	314190.3	244599.2	242918.8	198013.2	182707	358616	365778.4	496453.4	2014432	284506.2	197991.3	402379.4	1637503	151299.1	401410.8	292757.5	217007.4	4392024	177478.6	205309.4	355152.4	221432	223635.5	259266.8	440007.7	249498.9	254457.3	254047.1	309673.7	621492.4	278077.3	324250.8	288353.4	366846	232633.5	223407.2	446388	203292.8	263810.3	243520.2	618126	211806.5	233511.8	182154.6	197410.2	273213.4	257261.1	340604.6	224318.2	139480.3	243289.9
D-Ribose	128855.7	234350.1	217952.8	78858.63	69264.02	2346791	96621.2	164682.3	105566.5	135587.5	99226.31	159964.6	340472.4	76683.09	802567.5	82612.28	94386.56	223985.6	415466.3	55993.66	73071.45	90073.27	111515.2	1183460	97913.55	68362.65	156675.4	159269.9	156714.4	190552.7	174458	125753.8	107963.9	87935.6	115222.3	207010	117691.5	163157.7	138934.9	106248.1	83678.09	144710	100654.6	107348.2	129773.8	108278.8	154484.8	173797.9	93326.46	123348.9	208955.2	130407.3	103658.6	143454.9	148607.4	92703.88	127687
D-Rhamnose	153233.3	51676.69	298674.2	114025.9	1026958	16022	748467.5	231419.3	1028704	112154.5	96268.7	824738	348978.9	4525.807	9162.756	660006.2	661626.9	19741.29	34764.18	5275.172	159990.9	193666.5	913402.7	121719.2	813325.8	13266.23	228511	327359	149843.5	813237.2	374890	212911.2	11426.1	576351.1	698953.4	298654.8	125474.6	1133355	2735962	266752.2	469807.7	1388547	225725.2	184411.8	495722	150905.5	140155.2	445066.5	108472.9	220240.2	471173.3	356365.8	4108.324	769584.8	5932.313	102859.8	312510.3
D-Arabitol/Xylitol/Ribitol	981509.8	915933	616729.2	504867	942493.6	1172894	557179.7	605904	597302.7	487339.9	656327.7	263838.5	468164.2	352082.2	918556.7	482766.2	496611.8	416080.3	367722.8	228001.1	401666.3	342795	467503.1	364050.2	474088.7	405108.2	302090.1	284770.6	661270.9	479079.9	359404.4	580680.3	542017.8	486047.3	437905.9	611176.2	627782.8	450746	386282.2	337296.2	546754.6	230394.8	420913.4	477592.5	442566.7	496037.4	323736	408868.8	314212.6	473758.1	434156.8	357129.1	461776.9	406300	484536.8	421258.7	334318.2
Citrate	6970856	6919500	3374287	6958786	6825866	4818739	11342370	10839050	9037821	11639810	7084094	3527953	8633129	11823030	5381102	7541792	9403515	5594856	2733943	3639303	6896438	9960463	9522934	3727509	9470579	7950406	9800599	8412345	10557010	8328444	8722215	8952867	12602440	9204516	9255862	5143326	12586200	6610984	8670089	9228809	11056250	8164560	8532437	7430976	9977737	7679722	10719150	9552404	10049490	9238148	7554628	9124769	11491910	13446740	9603640	9442368	9770281
2-Oxoglutarate	694151.2	937626.9	508711.8	563026.7	774576	864917	466647.8	554319.6	752868	585623	487552.3	387543.8	438476.8	341585.5	867542.3	839479.2	523671.3	413285.8	525442.2	184915.2	423821.7	397065.2	663712.6	384569.6	697586.6	574560.4	374805.3	195124.5	384716.6	420857.8	373112.5	587339.1	334404	489205.6	304527.2	699831.5	712586.5	451211.1	339092.9	579949.9	473429.4	269721.5	413279.3	496780.8	461702.8	690394.4	310047.1	708404.7	367190.6	592893.4	644562.2	452088.9	519492	480555.6	923802.6	470084.6	387553.7
2-Oxoglutaramate	55799.31	114394.3	89071.44	63293.23	40960.85	102324.4	59015.11	80323.98	50154.18	83976.49	62743.74	74493.83	80291.99	47689.27	106679.6	48391.47	54629.86	86694.52	54988.92	16051.57	50585.48	61499.47	44298.45	91040.73	44232.55	56430.02	103919.9	59944.16	88809.16	83655.34	97641.34	97844.6	53015.63	50280.08	109232.2	94938.27	52822.41	102001.9	110026.7	48581.79	102899.8	108188	80756.21	85864.8	77520.82	86050.24	111542.7	55520.04	81642.55	48498.95	78362.12	105948.7	72470.54	71737.76	41955.15	70511.52	43586.34
Succinate	3507485	6294608	3135083	2733254	4312253	587939.9	1500356	325982.2	3301806	3844035	8588960	3918281	6472168	4653758	7823496	6714310	5035358	5002066	8562667	3818458	8010996	4692880	2625424	5260999	2224159	5956390	1408205	3049591	6437518	3169693	4307776	480987.5	929609	525285.4	5141706	3474689	3131063	3481677	7646384	6561824	6645756	3535755	3328553	2493499	2305273	3997880	3172556	3159431	2969951	2343917	396276.1	970034.2	1318123	315240.6	361331.7	644779.2	377305.3
Fumarate	2253023	3148793	2687570	1959693	3036077	3487372	2788052	4131691	3385850	2868680	1571018	599573.7	2103565	1808117	1915611	2029271	2500317	1995713	2586035	1537449	1816487	1790753	3699209	1958008	2655006	2276701	3143886	1175790	2858847	1194890	2428201	3124008	2839238	3382295	3036602	3445731	2727536	1168828	1208922	1752030	1704499	800546.2	4609618	3347555	4152502	3829325	3506628	3470677	3039373	2932708	2387750	2624352	5750880	3381363	3027865	2380493	3344813
Malate	14654200	23101530	19457050	15669140	18369470	27561530	16895020	25691490	21107210	19026070	14973510	5924748	17255490	12388880	18255070	14162230	14993390	13634510	22505540	10169110	14505200	13944120	23983010	22970890	20962000	14301160	18134140	9287542	20448110	10678900	16393560	23500170	20473650	19221570	20950170	25666590	17133660	8359670	8193692	12717330	12326050	7524760	26034510	18874290	24850700	23573130	20266500	24463840	18266160	19739530	17107390	16917880	35917470	18567530	17324010	14269800	18698570
Oxaloacetate	44913.5	38492.62	35060.53	35734.45	41749.29	16632.74	39337.93	35113.84	42800.61	45734.09	51589.92	38667.06	31853.76	36784.62	35264.39	38412.05	42884.32	44969.49	22849.9	37906.79	41602.71	32493.36	32615.12	28069.91	37693.99	36667.34	46040.04	22291.22	53877.28	28847.42	28955	39369.47	32009.42	31815.51	47289.25	44466.05	38846.75	39950.17	44503.38	37033.59	52205.39	38360.2	30876.43	29972.56	24564.05	33328.89	37633.02	49627.8	43741.65	39028.53	44584.75	38366.41	30169.96	42998.11	42241.78	54892.98	36311.82
2-Hydroxyglutarate	782099.7	1468652	967058.2	497195	999543.8	930125.3	1259523	2315473	954300.1	1535967	824839.5	1943112	2186998	736240.3	767229.3	714214.8	890000.4	435611.3	440819	487483.4	884244.5	1490061	625256.6	350183.9	713273.7	691832.9	887091.2	1347998	1901679	2402507	2081892	1417703	788132.4	1135305	1537293	1694491	1140054	3149434	3272324	1595844	1822167	1623058	1307217	1064122	1495157	1723258	911132.8	1774407	764669.1	1385343	867146.3	1382502	669144.9	906733.1	758078.1	1143549	758545.4
Itaconate	2196054	2796039	1499067	1624836	2379627	2639754	1293499	1686074	2329876	1652369	1501752	1183989	958371.1	661075.3	2674025	2593512	1620130	1190756	1652597	638930.9	1121430	1106214	1685132	1300666	1935664	1124936	1117650	514338.3	1374661	1184264	1087756	1775516	910969.2	1434168	854489.2	1965772	2042697	1333054	1019805	1295314	1494913	722098.9	1299376	1509098	1424558	2096109	967365.7	1881714	1392198	1762042	1660247	1433362	1625309	1360828	2472364	1491428	1090395
D-Glucono-1-5-lactone 6-phosphate	19337.76	18917.04	35341.49	36239.32	23676.2	4981.202	9752.603	49926.86	20561.07	29833.09	12386.26	11810.01	36816.3	8542.583	14320.43	11282.97	14348.76	8139.48	9770.045	10386.01	15560.87	22096.85	22643.53	9777.235	11099.89	11231.56	16486.67	34065.28	10596.07	27803	17676.43	31600.99	20447.86	20148.41	16442.89	34095.28	4344.563	31011.97	36817.11	15305.44	25518.87	50221.64	19078.31	11168.79	47726.01	11284.9	7379.719	57826.39	17759.17	26261.84	68574.42	43609.36	20022.71	15197.5	11646.95	11872.39	10081.42
6-Phospho-D-gluconate	17354.22	47291.54	40865.07	31421.45	24727.08	106313.8	30782.48	92496.12	29578.63	30081.24	21816.73	60528.86	59783.49	45551.18	44756.86	16870.26	9088.669	31450.96	121390	24315.76	17527.11	28493.34	59121.07	126111.7	43106.32	6112.525	28083.59	36939.72	44225.03	61855.95	74457.81	36439.89	75950.19	65932.8	55037.46	82104.52	16731.01	66437.52	50660.06	24206.17	37727.03	64266.74	123929.2	27255.75	60036.76	46493.14	57381.38	51399.83	60900.89	30171.77	42149.34	73463.46	96513.94	26484.52	21421.65	22540.31	46059.74
Sedoheptulose 1-phosphate	276317.3	506749	544942.4	595210.2	502496.4	141504.5	508111	1232058	343105	728108.3	216533.5	337521.8	411952.3	174694.7	197418.2	279971.5	379945.7	221226.8	206712.3	224131.2	258092	360840	564239.4	162718.2	364723	270026.7	330632.6	581838.1	380982.2	642383	519462	1048883	601719.3	529133.8	451617.8	510909	194329.9	408852.8	566528.8	258370.8	315053.3	700091.2	475848.5	321477.7	1186959	412004	258284.6	1393525	432639.7	530797.5	1449453	707050.2	506871.2	425075.9	582122.4	518229.4	428077.2
alpha-D-Ribose 1-phosphate	623464.2	2440570	559930.3	456759.7	1802411	993590.7	1823568	3028684	1010400	2277755	376289.2	315107.7	681555.3	596483.8	1122233	769246.5	1482511	1695562	1417421	1647726	538550.2	1275702	2105645	990692.8	1497657	807834.2	1361008	1276275	2240454	1386267	2119511	3368823	2560751	3135666	1655904	932654.5	762210.8	729321.7	772104.7	693044.8	752602.9	1321428	739353.8	1252928	3212632	1446101	833899.8	4013780	1200491	1850614	3970783	2370763	1520578	2164886	2821699	2122753	3271573
S-Glutathionyl-L-cysteine	454212.5	890113.8	589451.8	437848.9	486425.4	1279394	447956	601478	572700.6	542193.6	412732.6	317583.4	290478	338375.2	1125405	412199	442079.2	500722.3	656252.1	222130.1	396459.1	239976.3	613679.1	901438.3	529001.4	290710.2	638642.4	253747.8	584097.8	511947.1	635489.4	755676.5	521808.8	777221.4	415801.7	794182.2	616353	369257.5	238500.6	346827.9	388294.4	242420	787056.7	312008.5	501306.2	497418.5	745684	534891	729511.8	548005.8	537989.6	721582.2	738352.2	663795	702404	578086.9	561445.4
Ascorbate	43704990	43413930	38712060	48711520	40945800	32729040	63147420	36952150	46631800	49951940	55932910	16041100	44745740	80734780	49810480	44331890	68717280	96403010	37157780	39222930	51176380	58088430	55500040	41672110	45015560	79716930	20141420	43247760	45470080	22932220	53533040	34205390	66659170	61898200	34539500	27025110	48028980	20447760	19674090	46869610	34524890	46287440	39383340	68875100	50455390	47953580	42812490	36315750	62834130	60034800	36255460	28220970	53864800	56553230	50903340	42385700	85257880
Dehydroascorbate	2937664	4046604	2344000	1667226	3444173	5278402	2149427	2597110	3371926	2237227	2282944	1606028	2126774	1842627	5088518	3530400	2322026	2508830	3110476	639111.7	1809711	1863355	2839235	3417503	2898187	2761204	1686888	1119124	1902736	1434873	1987218	2535304	1427753	2392464	1523698	3033411	3137368	1595080	1297129	2732414	2040277	1186021	2272468	2240871	2228900	2996316	1715126	2797344	1893127	2446637	2444190	1895488	2513640	2311849	3667011	1826270	1912926
(5-L-Glutamyl)-L-glutamine	79832.98	210793.8	98760.1	65504.83	116852.2	684314.3	159308.1	203426.6	71672.82	222828.8	133404.3	175636	123700.2	88127.37	650880.2	107188.6	149282.2	123586.4	499474.2	147444.8	124184.6	107102.4	202189.5	1484874	108460.2	126599.9	182223.3	87067.48	120454.5	85987.74	240271.7	114572	135865.7	164951.9	172505.4	94956.66	98008.13	108675.3	74840.77	109251.3	84864.94	70151.42	132696.4	99558.21	175738.1	120928.7	97128.77	184690.3	141001	118716.8	229621.4	176739.6	111564.6	156225.1	192143.6	149421	293385.5
5-L-Glutamyl-taurine	547524.3	223541.4	516863.9	397082.7	378462.7	511538.9	434549.5	550362.8	454549.1	441128.9	193733.9	678382.4	282680.9	306590.8	358592.2	285418.7	348515.3	521480.2	217074.3	124583.4	200923	307828.9	328054.7	506328.6	282913	187235.3	691629.7	283760.2	818537.9	310192.7	824850.7	464457.5	546934.9	478678.3	712419.4	1352390	427637.4	384353.2	296145.8	625049.5	338241	217605.6	985235.6	458194.7	1262986	504370.8	1562412	993097.2	564842.2	458988.1	373054.1	889730.2	529449.3	708931.6	321944.2	326976.2	344873.2
Cystathionine	137797.9	19395.34	215224.1	124657.9	139308.3	185073.5	232460.7	264815.3	165597.5	314388.2	197931.6	219803.8	350796.9	206736.6	157201.8	193651.8	235134.5	9359.217	8584.868	350265.5	369657	422485.4	209713.4	54314.86	191719.9	144951.3	279610.8	461306.6	276771.8	226798.5	399385.7	424172.5	232791.3	221034.4	198420.5	230756	230362.6	462478.7	222684.4	253377.6	440271.6	474698.2	302210.7	199277.5	291290.9	226056.8	446450.4	517834.2	469947.4	263605.3	391483.3	436028.3	311904.1	247418.4	224322.2	209995.4	173154.7
N-Acetylneuraminate	5117334	501885.4	3476720	3305617	1460226	384014.8	1915755	2184085	2578401	1969682	2515048	1453450	1690316	1308011	393330.3	1602156	1314285	361727	292874.7	781573	1067947	1134505	1488543	505287.2	949987.2	1121966	3495350	723043	897756.5	928988.8	1311322	1578009	1391019	1559631	996707.4	2534380	1822044	1477575	1507641	1618186	1287998	1233430	1566721	1713951	1296815	1350445	1140831	1099574	1182448	1409025	1448479	1381980	1462977	1113196	1362408	1283774	2530706
N-Glycoloyl-neuraminate	171079.4	119214.2	199120.3	250537.6	133629.3	90495.6	196300.9	222513	161089.9	295077.9	299643.4	218305.3	230848.5	137121	69952.96	170092.3	110241.5	53012.45	43015.51	72905.68	159930.3	137585.6	128033.6	76782.12	141659.1	136058.3	295968.1	149577.8	367196.2	181738.6	187401.8	134518.4	163348.3	484555.8	133717.5	341922.9	148264.5	342501.8	250608	271500.7	165940.6	167353.9	161133.6	171821.4	140638.5	131443.1	132793.6	151302.4	160086.9	266086.8	191521.8	211320.9	155732.5	129224.2	142459.5	185816.4	331884.5
D-Glucoronate	338130.5	421487.2	225543.7	257635.8	275015.3	670627.1	308609.8	630797.8	437627.6	375807.5	232941.8	641846.7	678794.5	277442.3	661501.4	311475.9	280847.6	378075.4	720652.3	180989.3	226165.1	239902.6	182391.6	1571642	187632.2	202961.6	366445.9	402338.8	508260.8	764432.1	497763.7	421486.5	292091.3	260120.7	385303.9	685657.5	396079.4	701045	412802.9	365406.2	236733.7	448818.2	360967.7	405665.6	339065.4	332544.9	307147.8	363565.7	224474.5	267844	629135	598624.2	251420	225057.8	222847.8	265538.8	300601.5
UDP-D-glucuronate	145321.3	77710.81	27458.38	160576.6	97632.16	14456.44	131585.7	60477.36	138215.7	168544.4	131970.7	16587.07	52530.19	119806.6	68630.53	118573.9	161547.7	129195.6	109061.8	139556	117982.5	122391.5	118372.4	25776.99	90072.76	113352.4	171833.6	49628.24	142307.8	39528.58	56718.31	67159.36	140598.9	104609	81796.87	29779.66	219518.2	40047.7	48572.17	42297.31	112610.6	36392.44	62567.59	118560	46795.28	110003.1	30361.78	42286.3	82108.72	64924.91	41949.27	36388.01	67235.01	67456.15	91654.2	40555	57419.32
N-acetyl-D-glucosamine	133724.2	438878.4	127596.6	103818.3	164174.8	294998.8	197992.1	229539.2	158729.9	176338.3	129678	244465.3	149156	164582.4	361504.3	121884.7	184260.1	487718.4	248294.1	67042.62	103631	177239.7	145915.8	62141.02	208537.3	182999.2	246543.5	120220.6	197579	184926.8	195528.9	199474.5	197791.3	252467.8	210025.2	168172.1	145994.2	123018.6	139377.3	166371.2	173322.8	148149.6	199886.1	177898.2	272052.7	196147.6	298685.4	234317.1	220727.5	172728.2	321827.8	234587.1	241412.6	211223	181748	173900.8	242346.2
CMP-N-acetylneuraminate	450112.7	149746.1	238426.4	319897	424630	122672.4	411085.6	442911.5	571181.6	486410.8	356850.6	159759	281012	371916	93648.43	365971.2	451130.6	143525.2	114116.5	351694.2	358067.5	362047.7	365258.5	89323.2	412899.6	346765.1	466091	231389.8	318137.3	244785.9	340685.1	603176.3	337434.8	509668.6	277918.3	403105	747526.4	231531.6	262012.6	356774	392058.9	201092.1	406881.1	460578.9	348423.3	452026.2	424716.7	337096.4	374437.3	404304.9	383233.3	357000.4	455179	414638.4	589254.9	340642.7	472661.2
trans-4-Hydroxy-L-proline	796415.4	762420.3	1094060	689504.8	475428.9	1289282	528819	806097.2	576032.8	738378.4	720188.8	598680.2	827756.2	470404.9	1246162	454796.6	633904.2	393810.5	1111289	380232.2	473003.5	574582.4	656174.1	3189483	372928.3	420001.6	555002.3	440411.2	685089.1	633106.7	873415.4	750765.5	513580.9	481777.3	490648.2	1004606	655316.6	892958.8	615447.4	774792.3	811738.3	458329.7	741085.6	456156.5	687479.4	668820.4	727433.8	807839.5	667225.6	607735	674483.2	868925.1	595938.4	579638.1	786313.2	369831.9	496269.4
3-Sulfocatechol	84058.04	82511.16	396711.7	61182.07	27518.2	107471.8	31231.99	88796.91	43987.79	47415.21	67617.25	129074.6	402047.8	3802.827	24551.15	17319.18	38304.02	27209.08	24735.19	9800.089	27680.95	37327.72	22074.67	26154.86	15559.8	37748.14	14092.14	198583.2	148420.3	381205.2	137911.5	81437.96	4290.232	0	57458.69	73659.91	43474.86	297729.8	330706.5	447039	124601.5	360241.5	290494.8	55911.16	118482.7	48679.73	300331.1	71583.48	300445.5	170369.2	46599.19	142445.6	111183.2	37092.74	0	9111.273	0
3-Methyldioxyindole	5512.232	4453.211	5070.459	2930.507	4955.495	2284.588	2694.527	9734.274	3900.5	16169.7	4068.332	380596.5	16906.41	3964.628	4051.69	3652.291	4593.143	1606.878	4071.88	2672.527	6077.221	11971.91	6078.34	2406.159	5455.304	3739.039	7209.039	316403.2	31282.48	253198	56269.74	7664.526	4825.268	3455.141	14766.96	13232.72	7059.169	376472	213743.2	78753.97	17802.17	115279.4	62892.99	38917.42	48673.25	10056.08	108816.8	30757.8	29499.24	44272.48	124176.3	73712.27	5709.962	7378.143	4794.535	5845.426	3261.894
Indole-3-acetate	57433.59	66043.51	39321.64	23741.07	264990.9	47134.76	125774.8	422523.5	102073.9	592527.6	259013.6	142616.8	146854.2	94354.6	84969.45	227559.2	401020.1	46358.3	81865.48	157046.9	214873.2	379004.5	353547.5	52471	1124006	219761.9	347819	64980.25	118799.8	69889.25	223472.7	330945.7	365081.6	370981.6	219609.2	201265.8	188238.1	46934.01	140657.4	82592.94	154312.8	86141.04	126713.6	459193.8	245334.1	283338	228611	173252	155856.3	153695.9	273861.8	207084.8	367541.8	358516.7	300434.2	630634.9	226109.4
Indolepyruvate	34960.02	82415.09	63127.27	29134.72	24940.99	193308.7	23147.87	28863.41	30679.08	24266.41	31151.52	59609.96	45369.91	30091.9	122933.2	21435.71	21060.09	39101.72	153244.9	21061.41	31299.11	24269.89	28750.15	228611.8	17506.25	18275.01	48409.69	22391.75	39036	22766.97	42471.56	26613.94	29140.52	30353.43	42616.67	73031.3	25770.77	51730.6	32245.12	40178.24	29592.29	19796.62	43501.97	23554.96	34443	28431.69	68692.23	24071.83	27456.9	23601.03	32909.14	35897.65	30476.27	36062.34	26934.23	12596.27	40208.07
Quinolinic acid	4160662	1981000	4786264	5713692	929448.2	1835541	792020.2	1908086	695929.3	980544.1	519604.9	1906678	1718587	428753.2	2040968	519832.1	727120.2	1413136	788689.2	337134.7	646564.8	751917.2	572864.9	749439.7	589023.2	449901.3	1292027	1493361	2028775	1738897	2461927	887494.7	600042.2	693701.5	1815784	2582158	866885.8	1941332	1882684	3374661	1725107	898107.2	1842862	1174090	1617480	1079468	1320444	1474420	1008105	1338880	943187.3	1231350	974473.2	706235	513065.6	458565	698176.5
2-Aminomuconate	86448.49	17052.55	82284.27	144318.1	51815.33	29460.79	64309.33	61100.56	68474.77	67776.23	34298.09	213983.8	132227.5	46514.09	11746.87	48460.38	47637.79	55770.43	28092.55	21710.52	37951.88	84249.88	51854.72	79123.82	41707.3	49001.26	74035.44	131064.2	50390.55	135708.2	55251.52	27497.33	48521.47	43862.95	88338.47	100840.1	64352.27	218227.7	148779.4	92135.6	69704.98	204385.5	73459.3	81473.32	104036.5	54927.83	58664.22	72300.18	76715.12	77754.71	97849.8	79050.55	60678.36	56850.43	50480.54	36599.75	42804.78
Glycerol 3-phosphate	1993314	444123.8	2226226	1593640	7140416	228667.6	2408153	879207.9	4058404	4559144	6762076	5980322	4767828	3899875	2757774	4106791	6666402	3829739	2822822	2665880	7662520	4436041	2114773	1837916	1852214	4302052	4252332	3092321	5333300	3646151	6305988	1118134	2089925	1657812	4235830	4364628	5535850	3250060	6046896	6628930	8418929	3511417	2697887	3465788	3927758	5375182	4802432	3827547	3827515	5337614	1192940	4254964	1824522	1525968	3448113	2001221	3280214
Phosphodimethyl-ethanolamine	1875850	4646352	1873275	1611733	1785525	1769995	2252277	1652558	2207547	1548105	1676899	825831.4	1128299	1354140	3847967	1432209	1775911	5627638	4365024	1228890	1630403	1420125	1485677	2722434	1251002	1443993	1716505	953350.5	1050974	697423.8	1644923	1689480	1815948	1754839	1142816	1123771	2215965	1072037	1218160	1446887	1490958	1102290	1245836	1823848	1511616	1849663	1684114	1322609	1284436	1411806	1928714	1409849	1556312	1400489	1830138	1300117	1297963
Sphingosine 1-phosphate	56151.63	50535.73	37649.88	45958.39	46690.61	60940.25	52353.07	42800.33	34766.41	34884.3	35137.92	40981.44	30568.09	57607.76	51663.16	29008.2	28409.53	44208.79	46646.84	19532.18	42274.18	27679.66	33188.93	47671.59	23513.06	16445.28	33321.91	36945.52	38286.75	43836.39	40195.69	36326.6	39267.63	41445.64	44249.06	52959.67	27344.54	52008.77	24633.83	48301.53	27622.07	32614.6	39251.11	32251.27	33119.26	30934.62	33177.61	32110.24	29480.84	36014.2	38502.83	31977.88	30910.87	33359.77	22523.28	27229.81	37745.55
Sphinganine 1-phosphate	185762.6	204078.2	35338.69	109277.8	128250	273853.4	187337.2	36121.12	34072.89	124249.1	111924	160247.3	99773.09	309252.4	233867.5	72776.16	115514.3	271215	53021.13	106052.3	82132.45	37913.2	98346.99	328183.1	64339.79	55600.18	73772.2	189514.5	25882.29	38844.87	168426.6	125887.3	255921.4	154911	20549.7	200596.6	101778.2	140985.4	97472.91	125184.9	131770.8	30779.29	141123	112582.9	128400.2	121212.6	33934.14	27902.09	25547.35	122382.3	29281.46	31523.06	32245.16	134979.3	89575.41	86318.95	155287.2
Butanoic acid	297207.8	450724.3	720332.9	227260.2	1089832	240367.2	289772.2	1154565	266765.1	1080594	467289.7	114572500	4655050	200182.8	247754.1	462538.8	604665.3	126510.2	234562.5	75449.37	5178490	2391922	372266.1	163368.7	674377.1	385976.9	850051.5	32143120	3082820	46097980	16452000	2947846	263311.9	552601	8769767	9962275	1037220	134664900	86624940	55504520	26744230	37824130	1913888	6810774	20534820	2909718	3961839	38913880	6353170	10119750	36822700	47866160	860828.6	830356.8	553632.3	1239246	210085.5
Pentanoate (valerate)	91193.87	115413.7	112068.4	98609.32	173918.4	129058.7	59258.86	122896.5	123724.1	152272.5	127478.5	3637557	210513.2	34255.55	91055.3	179638.5	106369.1	61376.83	57866.89	43693.75	372050.2	172221.9	100494.3	59894.39	121027	94947.41	324188	26750.37	454748.4	1721949	421377.6	473985.8	59451.2	91377.98	816552.4	1882046	181371.3	2007939	3504391	2817704	1999888	39041.96	310734.3	425393.4	1099456	351171.5	445490.5	2239299	227038.4	496253.2	2847295	1713343	203639.8	204700.6	172219.8	165526.4	66884.25
Hexanoic acid (caproate)	1409128	2123261	1091423	1515324	1279661	1242639	628895.6	781517.8	781461.7	880480.5	645559.1	1413502	721546.5	438889.5	1137440	999240.6	774010.3	456055.2	903400	497079.7	899637.7	509359.7	917359.5	729164.3	725976.5	731301.4	862536.9	410083.6	712788.3	1080514	732120.6	1030860	419349.5	791031.3	668467.4	1343653	925362.4	1785521	1241590	1026173	967006.1	552399.9	626105.7	789159.8	877965.2	768126.5	625510.7	1387732	681067.9	1013444	1351890	1382287	1266501	775940.9	950884.8	872573.1	784391.8
Heptanoic acid	1158075	1093291	847704.8	1296630	1029131	957035.6	610912	729021.3	744182.8	853282.8	613698.1	756111.1	650367.4	525485.8	740095.4	894936.8	681935.8	546939.9	648511.6	518190.6	772091.5	538118.1	736735.4	608584.2	651671.8	620252.9	931153	389122.6	651037.8	1013988	597977.1	821047.5	482489.4	710490	539403.9	1055950	723059.1	912686.6	1010078	741410.9	900796.5	388071.2	761084.2	736086.2	924751.2	677624.2	575549.3	948410.7	630515.5	966651.8	1484065	911694	1129865	749378.2	900467.3	672704.8	627984.8
Octanoic acid (caprylate)	1758272	2161275	887687.4	1841433	928906.2	1447521	1461819	813151.2	915688	1218137	890721.3	909573.2	830708.1	647663.8	1151722	1299106	831189.2	884288.6	701275.6	567008.2	1088961	714894.7	944288.7	1067448	725916.7	808569.3	1071383	431676.1	698123.1	1238716	868503.8	1248868	683743.4	977308	705903.8	1557067	1023266	1068307	942347.2	833120.2	1186753	587452.8	894089.2	951505.3	1027274	869217.6	668484.8	1160624	997143.2	1368265	1551892	1142986	1483905	1053593	1084999	703050.8	961440.4
Nonanoic acid (pelargonate)	4122238	4378924	2691312	4551863	3300049	2781912	3258299	2727796	2463954	3861751	2930448	2973307	2094794	1907873	2661774	4612540	2759046	2060224	2475310	1882817	3361526	1657070	3334150	2432989	2497946	2120755	3329508	1488065	2855284	3271105	2536065	2794793	1322418	2646363	2276607	4402954	2235389	3316918	3094722	2468000	2897236	1385460	2405776	2195881	2972103	2851252	1776357	2227324	2539703	3984040	3888265	3186353	4073080	3439686	3837469	2271892	2338498
Decanoic acid (caprate)	753570.3	702392.7	451164.6	760743.2	563444.6	574080.7	471015.7	370652.9	506220.7	502556.7	434141.1	561567.6	416741	343249	447693.6	587737.8	481107.9	437169.6	456149.2	272363.3	485492.3	322965.5	418400.1	335005.6	428675.7	338981.3	432465.5	227747.2	449954.4	426949.5	328616.4	494696.9	319026.4	394233.3	336128.6	700096	422362.6	498261	514350	457717.8	478987.5	219829.7	288496.6	403418.1	515592	419033.1	341631.1	513812.8	330417.6	499117.8	710752.1	497305.7	495781.5	633131.8	549403.1	443762.2	458639.6
Dodecanoic acid	805452.8	715288.3	379896	569007.8	427210.1	593434.9	324049.3	426335.5	358390.5	409451.3	281890.7	558939.6	366877.8	292076.3	549915.6	338012.2	358549.2	306755.1	532572.9	226134.3	355653.7	288967.5	378443.8	421944.2	295839.5	297108	324092.5	308936.1	335177.8	570700.8	370895.5	423469.4	291389.3	292677.8	328139.6	692397.6	364866.4	401308.9	408449.8	476068.2	381657.6	179983.7	344837.1	410625.2	395635.7	283169.6	301025.9	394871.6	245713.4	259863.6	486752	390046.3	372452.2	391218.6	369627	275347.5	402529
Tetradecanoic acid	7942218	4973362	2978560	2884441	2037286	3842241	1381007	2772877	1148396	1485325	1347358	5397054	1860017	2933586	4761288	1208635	1154864	1457313	4504608	542626.6	1959679	759924.3	1123076	1559078	742687.7	695167.7	892745	1870406	1452426	7273128	2364457	1290976	1000695	2152897	2651778	7495238	942145.8	1919772	1197904	5219050	1167402	826318.6	1712205	1658621	1291860	1494121	1253993	1145657	1201439	1271331	2131974	2162597	993462.5	1442725	830165.6	1084364	964094.5
Hexadecanoic acid	49278380	48492920	23343690	23060880	25033660	50489130	19972180	27757650	19851420	17420980	16368540	29946300	21936160	27659820	47605580	16637690	16114800	25552210	41490240	13427290	21218850	11136390	17892920	41255400	12718680	11365820	11375760	15777730	19930940	43039010	24114210	21137390	16383170	29841680	21883740	51220990	14839170	24433670	14589420	30720420	15501380	10028820	17484600	19653790	19875500	19527770	16935000	16045450	17729560	16138710	22898140	22571780	16721420	16490850	13702880	18663320	20752090
Octadecanoic acid	77504740	100955200	13660300	42429700	47605460	160018000	41325480	14247600	13421200	39566800	37668090	65018460	41709900	68660060	121404400	28335360	38198800	68331780	24968500	37222790	27973450	9773697	36403220	149234500	25598170	20694300	28250260	38561240	12512540	18194500	67595620	47776460	54023790	67001820	11001800	86148590	31550800	57801110	41054770	48321200	42125050	8599164	54741040	47067340	49897800	40433110	12613360	10773630	11983930	43954740	14793730	13857210	12346200	45291730	34755200	32195050	53961200
Tetradecenoic acid	610496	366202.5	133680.6	105465.9	72280.16	239161.6	35268.18	102110.5	41727.8	61227.33	38149.91	249480.8	47260.02	85720.52	186850	32451.85	44572.39	47236.9	157705.3	31289.82	70033.68	44121.94	36902.42	86411.74	37511.18	23634.93	26903.28	86368.54	111731.2	415790.7	94029.19	71184.62	57735.16	91595.46	101281.6	350155.5	48421.05	80371.88	43825.86	161048.5	46778.36	36074.59	71562.91	57221.33	45963.65	45222.45	81531.55	43946.53	104225.6	59505.32	70001.07	89930.99	84833.09	82174.27	43366.29	34596.77	95322.34
Hexadecenoic acid	29713540	17215900	8306066	7113394	6536074	12484460	6753012	9052808	3278151	2603224	2154908	13059750	3038502	9794894	12886790	3509400	2394169	3987403	8333914	1264285	4957506	1294644	2515910	7819812	2189576	818068.2	1476856	5587739	3648446	17595660	4244862	2846411	2188487	5678024	8154924	23316450	1538378	4139892	1393646	9341988	1370808	1993536	2492488	3369770	2951807	2418529	2909254	2633711	2655411	2250630	4129222	4443274	2389418	3740591	1383458	2501620	2043719
Octadecenoic acid	57459730	46569860	21292850	26239230	29077020	55037000	21541690	26234300	16635410	17311220	15848100	41918980	17837810	40603250	51278640	14324240	13993300	22500900	38699800	9328787	25558080	8031510	17319920	40156520	12224250	7180594	11256440	19538410	21225970	62006180	25126960	20828170	17645390	31755150	23606960	58796550	14061950	34189320	17301670	43207990	10723060	13141090	20740730	21686450	23023750	17832690	17669990	14319520	18183590	17985530	24226130	22487990	16312200	20253120	14277890	15640600	18048470
Octadecadienoic acid	73857960	92115530	26599920	27197050	40753840	135826200	29143550	27295260	18124500	20077390	21978740	62414760	24462150	53122710	148733700	21927670	22798730	55912480	60047240	11498910	29111490	11122670	17852580	118685900	14371470	9416586	11647530	19639500	21218540	50296020	32312180	27125390	21474590	46768170	24237620	77401260	16552760	39176840	12962930	52330880	13829920	13217560	21747240	28520350	26356790	26045900	24578150	18594530	21932060	23303270	25564300	28009670	17814680	27815970	17986870	21801950	24171630
Octadecatrienoic acid	6745958	10069700	1775759	1903647	3228059	18374940	2563279	2785972	695497.2	1206430	1295360	5275548	1667331	3712407	17547480	1529755	978723.8	4834348	3558907	656662.8	1989442	528865.2	1181437	3111981	853275.2	384754.5	301972.5	2183968	1713638	6693384	1648747	920497	749507.9	2028342	2653555	6866328	412320.8	2565971	544747	3942628	497766.6	751230.7	1342358	1423793	988539.7	1479907	838620.8	1003908	960464.2	833598.7	2220848	1913764	843438.8	1311644	288738.7	1278101	622037.6
Eicosatetraenoic acid	16344040	21248540	17294420	10955960	18274610	54808700	17041850	18336420	14887680	14198160	16201030	25573930	12082500	14072650	46305960	10709830	15821270	25820410	30753270	6192376	9518451	11927770	15771980	81321610	11048620	8570001	10502710	11337920	15351640	16253060	28121130	17790340	24278060	27567720	11875620	29324600	14503820	20782700	15076440	22453700	13983690	10142380	17866090	19553160	19741720	24435320	17351000	13394910	16462320	17360470	17157420	17517560	14096320	16302160	20645490	14416410	20822320
Eicosapentaenoic acid	2948212	9270761	2334383	1214768	3012415	16090530	3208178	2786608	2137276	2440753	2251490	3466185	1413335	2084023	10302030	1672252	2452019	6381984	3525631	942607.4	1443893	1656165	2420171	8236792	2060951	1449002	874011.7	1197357	1912515	1519189	3371870	2325456	3191072	3036207	1572853	3996049	2274544	2174573	1811257	2494743	1438815	952608.5	1901001	2837434	1843816	2386788	2288161	1459705	1918752	1527593	1942995	1930048	2355281	1668427	1841570	1446536	1635188
Docosahexaenoic acid	7307804	12282760	5928378	6293000	5736756	35918390	6214454	6636076	5439162	4867292	4950554	13983490	5277650	7950312	19430970	4038602	4465088	9481051	13266740	2180403	4027414	4114608	5838698	36764860	4252792	3437441	4295978	4918080	5499680	6262186	8991320	6950140	9157199	9858689	4948851	13281090	5058558	11054970	4944604	9053851	3735739	3967518	7136252	6481622	6484640	7367214	8365266	4550382	7252396	6353644	6856774	7217204	7119322	7040008	6468894	4882900	10179270
Dodecanedioic acid	151738.6	121330.9	383577.2	109879.8	93578.15	71260.62	60309	235905.3	83720.41	244320.5	74004.38	1223159	933139.2	0	67989.42	72039.24	92152.44	40615.11	83886.41	55241.84	149467.4	164494	84461.03	94025.12	72007.95	54525.05	250922.7	67392.15	295967.4	2090470	562457.8	84458.38	47195.1	92025.44	306501.2	484405.2	126974	2162246	1461990	735524.2	443812.6	120103.3	315788	408033.8	480096.9	139215.5	257845.5	334885.7	251356.3	652671.8	820107.2	582523.2	163731.5	66969.05	78497.36	86791.56	75693.49
(8Z-11Z-14Z)-Icosatrienoic acid	8215604	2872631	6573834	8764169	3507338	7988454	3918847	4071192	4172197	3297174	3525190	7533992	2797210	3520427	5006165	2341947	3099484	2119687	4960344	1268777	2829883	2466370	3507480	14277840	2548057	1629411	3564970	2260215	3293250	4034578	7415272	5209196	4625970	5951976	2369025	8372516	3637750	4832235	3758692	5785028	3134813	2306236	3007914	4050536	4414140	4273196	4026395	3925529	4968698	4852744	5380900	5635672	4338912	3411578	4624412	2720942	3794357
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid	1805966	2376789	1480326	1171850	1213191	6332998	1609280	1780702	1278340	1217903	1074144	3124769	1123288	1810531	3683115	1173548	1408391	1384347	2178539	504957.6	1035482	1141449	1226186	5381506	1248450	816647.9	898785.2	1128173	1324892	1662055	1987845	1753425	1409668	2547645	1255735	3403250	966414.2	2276980	1019655	1697957	857402	1005633	1087188	1482645	1438737	1340208	1385098	1296418	1589784	1185492	1444172	1583018	1726929	1515959	1043111	1091598	1389525
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	CmpdID	parent	medRt
ATP	C00002	505.9882	0.5513346
ADP	C00008	426.0219	0.5828291
GDP	C00035	442.0171	0.5699217
GMP	C00144	362.0508	0.617267
dGMP	C00362	346.0555	0.6544932
CDP	C00112	402.0105	0.557932
Thymine	C00178	125.0342	0.6727374
UTP	C00075	482.9609	0.5426813
UDP	C00015	402.9945	0.5574413
UMP	C00105	323.0283	0.610741
Uracil	C00106	111.0186	0.6727967
(S)(+)-Allantoin	C02350	157.0356	0.6709595
Urate	C00366	167.0199	0.6470566
5-6-Dihydrothymine	C00906	127.0498	0.6535035
4-Pyridoxate	C00847	182.0429	0.6744546
Adenylosuccinic acid	C03794	462.0666	0.5343179
UDP-glucose	C00029	565.0472	0.5577481
ADP-D-ribose	C01882	558.0642	0.5817854
Phosphate	C00009	96.96811	0.6067177
Diphosphate	C00013	176.9347	0.6037391
D-Glucose	C00031	179.0551	0.6477622
D-Fructose 1-6-bisphosphate	C00354	338.9886	0.5674168
D-Glyceraldehyde 3-phosphate/Glycerone phosphate	C00118	168.9893	0.5799537
1-3-Bisphosphoglycerate	C00236	264.9516	0.5528381
2/3-Phospho-D-glycerate	C00631	184.9846	0.5600835
Phosphoenolpyruvate	C00074	166.9739	0.5658722
Pyruvate	C00022	87.00729	0.639173
Lactate	C01432	89.0229	0.6263297
Maltose/Sucrose	C00208	341.1089	0.6603011
Mannitol/Sorbitol	C00392	181.0694	0.6706417
D-Ribose	C00121	149.0452	0.6678092
D-Rhamnose	C01684	163.0604	0.623585
D-Arabitol/Xylitol/Ribitol	C01904	151.0601	0.6654485
Citrate	C00158	191.0187	0.5864258
2-Oxoglutarate	C00026	145.0129	0.6898198
2-Oxoglutaramate	C00940	144.0289	0.6136816
Succinate	C00042	117.0179	0.5771073
Fumarate	C00122	115.0021	0.5657822
Malate	C00149	133.0128	0.5665783
Oxaloacetate	C00036	130.9998	0.6105076
2-Hydroxyglutarate	C02630	147.0287	0.5708812
Itaconate	C00490	129.018	0.6848779
D-Glucono-1-5-lactone 6-phosphate	C01236	257.0065	0.583227
6-Phospho-D-gluconate	C00345	275.0189	0.5876775
Sedoheptulose 1-phosphate	C06222	289.0329	0.5834938
alpha-D-Ribose 1-phosphate	C00620	229.0113	0.5902681
S-Glutathionyl-L-cysteine	C05526	425.0803	0.5968351
Ascorbate	C00072	175.0237	0.6185929
Dehydroascorbate	C05422	173.008	0.6740334
(5-L-Glutamyl)-L-glutamine	C05283	274.1044	0.6035737
5-L-Glutamyl-taurine	C05844	253.0497	0.6037581
Cystathionine	C00542	221.0596	0.6358015
N-Acetylneuraminate	C00270	308.0984	0.617084
N-Glycoloyl-neuraminate	C03410	324.0936	0.6075365
D-Glucoronate	C00191	193.0345	0.606155
UDP-D-glucuronate	C00167	579.0272	0.5282065
N-acetyl-D-glucosamine	C00140	220.0821	0.6737165
CMP-N-acetylneuraminate	C00128	613.14	0.5575694
trans-4-Hydroxy-L-proline	C01157	130.0497	0.6551428
3-Sulfocatechol	C06336	188.9855	0.6802422
3-Methyldioxyindole	C05834	162.0549	1.818372
Indole-3-acetate	C00954	174.0553	1.802049
Indolepyruvate	C00331	202.048	0.8616734
Quinolinic acid	C03722	166.0166	0.647338
2-Aminomuconate	C00322	159.0287	0.6387579
Glycerol 3-phosphate	C00093	171.0052	0.596605
Phosphodimethyl-ethanolamine	C13482	168.0418	0.632122
Sphingosine 1-phosphate	C06124	378.2397	3.107491
Sphinganine 1-phosphate	C01120	380.2552	3.687811
Butanoic acid	C00246	87.04359	0.7119091
Pentanoate (valerate)	C00803	101.0593	0.7157337
Hexanoic acid (caproate)	C01585	115.0751	1.777107
Heptanoic acid	C17714	129.0908	1.942086
Octanoic acid (caprylate)	C06423	143.1065	2.044308
Nonanoic acid (pelargonate)	C01601	157.1221	2.125849
Decanoic acid (caprate)	C01571	171.1379	2.203865
Dodecanoic acid	C02679	199.1696	2.388143
Tetradecanoic acid	C06424	227.2011	2.658934
Hexadecanoic acid	C00249	255.2325	3.066757
Octadecanoic acid	C01530	283.2638	3.687925
Tetradecenoic acid	C08322	225.1855	2.443656
Hexadecenoic acid	C08362	253.2169	2.701888
Octadecenoic acid	C00712	281.2482	3.107216
Octadecadienoic acid	C01595	279.2325	2.758568
Octadecatrienoic acid	C06427	277.217	2.533274
Eicosatetraenoic acid	C00219	303.2326	2.656851
Eicosapentaenoic acid	C06428	301.2169	2.471508
Docosahexaenoic acid	C06429	327.2326	2.549892
Dodecanedioic acid	C02678	229.1441	1.762502
(8Z-11Z-14Z)-Icosatrienoic acid	C03242	305.2482	2.848896
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid	C16513	329.2484	2.677349
METABOLITES_END
#END