#METABOLOMICS WORKBENCH micaelaroy_20211228_053532_mwtab.txt DATATRACK_ID:3013 STUDY_ID:ST002037 ANALYSIS_ID:AN003314 PROJECT_ID:PR001288
VERSION             	1
CREATED_ON             	January 3, 2022, 8:02 am
#PROJECT
PR:PROJECT_TITLE                 	Irradiation causes alterations of polyamine, purine and sulfur metabolism in red
PR:PROJECT_TITLE                 	blood cells and multiple organs
PR:PROJECT_SUMMARY               	Investigating the metabolic effects of radiation is critical to understand the
PR:PROJECT_SUMMARY               	impact of radiotherapy (e.g., for bone marrow irradiation prior to hematopoietic
PR:PROJECT_SUMMARY               	stem cell transplantation in the clinic or in laboratory studies), space travel,
PR:PROJECT_SUMMARY               	and exposure to environmental radiation. In patients undergoing hemopoietic stem
PR:PROJECT_SUMMARY               	cell transplantation, iron overload is a common risk factor for poor outcomes.
PR:PROJECT_SUMMARY               	Previous studies assert that both irradiation and iron independently modulate
PR:PROJECT_SUMMARY               	tryptophan and indole metabolism of the microbiome, which may in turn impact
PR:PROJECT_SUMMARY               	host immune response. However, no studies have interrogated the multi-organ
PR:PROJECT_SUMMARY               	effects of these treatments concurrently. Herein, we use a model that
PR:PROJECT_SUMMARY               	recapitulate transfusional iron overload, a condition often observed in
PR:PROJECT_SUMMARY               	chronically transfused patients with thalassemia, sickle cell disease, or
PR:PROJECT_SUMMARY               	myelodysplastic syndrome. We applied an omics approach to investigate the impact
PR:PROJECT_SUMMARY               	of both iron load and irradiation on the host metabolome. Our results revealed
PR:PROJECT_SUMMARY               	dose-dependent effects of irradiation in red blood cells (RBC), plasma, spleen,
PR:PROJECT_SUMMARY               	and liver energy and redox metabolism. Increases in polyamines and purine
PR:PROJECT_SUMMARY               	salvage metabolites were observed in organs with high oxygen consumption
PR:PROJECT_SUMMARY               	including the heart, kidney, and brain. Irradiation also impacted the metabolism
PR:PROJECT_SUMMARY               	of the duodenum, colon, and stool, suggesting a potential effect on the
PR:PROJECT_SUMMARY               	microbiome. Iron infusion affected the respose to radiation in the organs and
PR:PROJECT_SUMMARY               	blood, especially in RBC polyamine metabolism and spleen antioxidant metabolism,
PR:PROJECT_SUMMARY               	and affected glucose, sulfur (especially methionine and glutathione systems) and
PR:PROJECT_SUMMARY               	tryptophan metabolism in the liver, stool, and brain. Together, the results
PR:PROJECT_SUMMARY               	suggest that radiation impacts metabolism on a multi-organ level with a
PR:PROJECT_SUMMARY               	significant interaction of host iron status.
PR:INSTITUTE                     	University of Colorado Anschutz Medical Campus
PR:LAST_NAME                     	Roy
PR:FIRST_NAME                    	Micaela
PR:ADDRESS                       	13001 E 17th Pl, Aurora
PR:EMAIL                         	micaela.roy@cuanschutz.edu
PR:PHONE                         	9259977554
#STUDY
ST:STUDY_TITLE                   	Irradiation causes alterations of polyamine, purine and sulfur metabolism in red
ST:STUDY_TITLE                   	blood cells and multiple organs (Liver)
ST:STUDY_SUMMARY                 	Investigating the metabolic effects of radiation is critical to understand the
ST:STUDY_SUMMARY                 	impact of radiotherapy (e.g., for bone marrow irradiation prior to hematopoietic
ST:STUDY_SUMMARY                 	stem cell transplantation in the clinic or in laboratory studies), space travel,
ST:STUDY_SUMMARY                 	and exposure to environmental radiation. In patients undergoing hemopoietic stem
ST:STUDY_SUMMARY                 	cell transplantation, iron overload is a common risk factor for poor outcomes.
ST:STUDY_SUMMARY                 	Previous studies assert that both irradiation and iron independently modulate
ST:STUDY_SUMMARY                 	tryptophan and indole metabolism of the microbiome, which may in turn impact
ST:STUDY_SUMMARY                 	host immune response. However, no studies have interrogated the multi-organ
ST:STUDY_SUMMARY                 	effects of these treatments concurrently. Herein, we use a model that
ST:STUDY_SUMMARY                 	recapitulate transfusional iron overload, a condition often observed in
ST:STUDY_SUMMARY                 	chronically transfused patients with thalassemia, sickle cell disease, or
ST:STUDY_SUMMARY                 	myelodysplastic syndrome. We applied an omics approach to investigate the impact
ST:STUDY_SUMMARY                 	of both iron load and irradiation on the host metabolome. Our results revealed
ST:STUDY_SUMMARY                 	dose-dependent effects of irradiation in red blood cells (RBC), plasma, spleen,
ST:STUDY_SUMMARY                 	and liver energy and redox metabolism. Increases in polyamines and purine
ST:STUDY_SUMMARY                 	salvage metabolites were observed in organs with high oxygen consumption
ST:STUDY_SUMMARY                 	including the heart, kidney, and brain. Irradiation also impacted the metabolism
ST:STUDY_SUMMARY                 	of the duodenum, colon, and stool, suggesting a potential effect on the
ST:STUDY_SUMMARY                 	microbiome. Iron infusion affected the respose to radiation in the organs and
ST:STUDY_SUMMARY                 	blood, especially in RBC polyamine metabolism and spleen antioxidant metabolism,
ST:STUDY_SUMMARY                 	and affected glucose, sulfur (especially methionine and glutathione systems) and
ST:STUDY_SUMMARY                 	tryptophan metabolism in the liver, stool, and brain. Together, the results
ST:STUDY_SUMMARY                 	suggest that radiation impacts metabolism on a multi-organ level with a
ST:STUDY_SUMMARY                 	significant interaction of host iron status.
ST:INSTITUTE                     	University of Colorado Anschutz Medical Campus
ST:LAST_NAME                     	Roy
ST:FIRST_NAME                    	Micaela
ST:ADDRESS                       	13001 E 17th Pl, Aurora, CO 80045
ST:EMAIL                         	micaela.roy@cuanschutz.edu
ST:PHONE                         	303-724-3339
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	1	Treatment:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM10-1
SUBJECT_SAMPLE_FACTORS           	-	2	Treatment:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM10-2
SUBJECT_SAMPLE_FACTORS           	-	3	Treatment:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM10-3
SUBJECT_SAMPLE_FACTORS           	-	4	Treatment:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM10-4
SUBJECT_SAMPLE_FACTORS           	-	6	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM10-5
SUBJECT_SAMPLE_FACTORS           	-	7	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM10-6
SUBJECT_SAMPLE_FACTORS           	-	8	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM10-7
SUBJECT_SAMPLE_FACTORS           	-	9	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM10-8
SUBJECT_SAMPLE_FACTORS           	-	10	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM10-9
SUBJECT_SAMPLE_FACTORS           	-	11	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM10-10
SUBJECT_SAMPLE_FACTORS           	-	13	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM10-11
SUBJECT_SAMPLE_FACTORS           	-	14	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM10-12
SUBJECT_SAMPLE_FACTORS           	-	15	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM10-13
SUBJECT_SAMPLE_FACTORS           	-	16	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM10-14
SUBJECT_SAMPLE_FACTORS           	-	17	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM10-15
SUBJECT_SAMPLE_FACTORS           	-	18	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM10-16
SUBJECT_SAMPLE_FACTORS           	-	19	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM10-17
SUBJECT_SAMPLE_FACTORS           	-	20	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM10-18
SUBJECT_SAMPLE_FACTORS           	-	21	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM10-19
SUBJECT_SAMPLE_FACTORS           	-	22	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM10-20
SUBJECT_SAMPLE_FACTORS           	-	23	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM10-21
SUBJECT_SAMPLE_FACTORS           	-	24	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM10-22
SUBJECT_SAMPLE_FACTORS           	-	25	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM10-23
SUBJECT_SAMPLE_FACTORS           	-	26	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM10-24
SUBJECT_SAMPLE_FACTORS           	-	27	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM10-25
SUBJECT_SAMPLE_FACTORS           	-	28	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM10-26
SUBJECT_SAMPLE_FACTORS           	-	29	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM10-27
SUBJECT_SAMPLE_FACTORS           	-	30	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM10-28
SUBJECT_SAMPLE_FACTORS           	-	31	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM10-29
SUBJECT_SAMPLE_FACTORS           	-	32	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM10-30
SUBJECT_SAMPLE_FACTORS           	-	33	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM10-31
SUBJECT_SAMPLE_FACTORS           	-	34	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM10-32
SUBJECT_SAMPLE_FACTORS           	-	35	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM10-33
SUBJECT_SAMPLE_FACTORS           	-	36	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM10-34
SUBJECT_SAMPLE_FACTORS           	-	37	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM10-35
SUBJECT_SAMPLE_FACTORS           	-	38	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM10-36
SUBJECT_SAMPLE_FACTORS           	-	39	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM10-37
SUBJECT_SAMPLE_FACTORS           	-	40	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM10-38
SUBJECT_SAMPLE_FACTORS           	-	41	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM10-39
SUBJECT_SAMPLE_FACTORS           	-	42	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM10-40
SUBJECT_SAMPLE_FACTORS           	-	43	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM10-41
SUBJECT_SAMPLE_FACTORS           	-	44	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM10-42
SUBJECT_SAMPLE_FACTORS           	-	45	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM10-43
SUBJECT_SAMPLE_FACTORS           	-	46	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM10-44
SUBJECT_SAMPLE_FACTORS           	-	47	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM10-45
SUBJECT_SAMPLE_FACTORS           	-	48	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM10-46
SUBJECT_SAMPLE_FACTORS           	-	49	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM10-47
SUBJECT_SAMPLE_FACTORS           	-	50	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM10-48
SUBJECT_SAMPLE_FACTORS           	-	51	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM10-49
SUBJECT_SAMPLE_FACTORS           	-	52	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM10-50
SUBJECT_SAMPLE_FACTORS           	-	53	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM10-51
SUBJECT_SAMPLE_FACTORS           	-	54	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM10-52
SUBJECT_SAMPLE_FACTORS           	-	55	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM10-53
SUBJECT_SAMPLE_FACTORS           	-	56	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM10-54
SUBJECT_SAMPLE_FACTORS           	-	57	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM10-55
SUBJECT_SAMPLE_FACTORS           	-	58	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM10-56
SUBJECT_SAMPLE_FACTORS           	-	59	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM10-57
SUBJECT_SAMPLE_FACTORS           	-	60	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM10-58
#COLLECTION
CO:COLLECTION_SUMMARY            	At day +4 post irradiation, mice were euthanized and tissue was collected,
CO:COLLECTION_SUMMARY            	weighted, and stored at -80C until further processing.
CO:SAMPLE_TYPE                   	Liver
#TREATMENT
TR:TREATMENT_SUMMARY             	After one week of acclimatization in a pathogen-free facility, cohorts of mice
TR:TREATMENT_SUMMARY             	were retro-orbitally infused with phosphate buffer saline (PBS) or 12.5 mg of
TR:TREATMENT_SUMMARY             	iron dextran (Henry Shein Animal Health, Dublin, OH), twice a week for 2 weeks
TR:TREATMENT_SUMMARY             	for a total of 50 mg of iron. After 2 days of rest, mice were then divided in
TR:TREATMENT_SUMMARY             	groups and irradiated with 7, 8, 9, 10, 11 Gy of C-137 (n=5 per group). Total
TR:TREATMENT_SUMMARY             	dose was split in 2 doses 3 hours apart.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Tissue was extracted in 1mL of methanol:acetonitrile:water (5:3:2, v/v/v).29
SP:SAMPLEPREP_SUMMARY            	After vortexing at 4°C for 30 min, extracts were separated from the protein
SP:SAMPLEPREP_SUMMARY            	pellet by centrifugation for 10 min at 10,000g at 4°C and stored at −80°C
SP:SAMPLEPREP_SUMMARY            	until analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Phenomenex Kinetex C18 (150 x 2.1mm, 2.6 um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	Samples (10uL injection for cells, 20uL injection for SUPs) were introduced to
MS:MS_COMMENTS                   	the MS via electrospray ionization with the MS scanning in full MS mode (2
MS:MS_COMMENTS                   	µscans) and ddMS2 (top15) over the range of 65-950 m/z. Technical replicates
MS:MS_COMMENTS                   	were injected every six to twelve samples to ensure instrument stability (Nemkov
MS:MS_COMMENTS                   	et al., 2019). Metabolites were manually selected integrated with Maven
MS:MS_COMMENTS                   	(Princeton University) in conjunction with the KEGG database. Peak quality was
MS:MS_COMMENTS                   	determined using blanks, technical mixes, and 13C abundance.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	peak area top 
MS_METABOLITE_DATA_START
Samples	1	2	3	4	6	7	8	9	10	11	13	14	15	16	17	18	19	20	21	22	23	24	25	26	27	28	29	30	31	32	33	34	35	36	37	38	39	40	41	42	43	44	45	46	47	48	49	50	51	52	53	54	55	56	57	58	59	60
Factors	Treatment:Saline | Radiation Dose:no irradiated	Treatment:Saline | Radiation Dose:no irradiated	Treatment:Saline | Radiation Dose:no irradiated	Treatment:Saline | Radiation Dose:no irradiated	Treatment:IV iron | Radiation Dose:no irradiated	Treatment:IV iron | Radiation Dose:no irradiated	Treatment:IV iron | Radiation Dose:no irradiated	Treatment:IV iron | Radiation Dose:no irradiated	Treatment:IV iron | Radiation Dose:no irradiated	Treatment:Saline | Radiation Dose:Gy7	Treatment:Saline | Radiation Dose:Gy7	Treatment:Saline | Radiation Dose:Gy7	Treatment:Saline | Radiation Dose:Gy7	Treatment:IV iron | Radiation Dose:Gy7	Treatment:IV iron | Radiation Dose:Gy7	Treatment:IV iron | Radiation Dose:Gy7	Treatment:IV iron | Radiation Dose:Gy7	Treatment:IV iron | Radiation Dose:Gy7	Treatment:Saline | Radiation Dose:Gy8	Treatment:Saline | Radiation Dose:Gy8	Treatment:Saline | Radiation Dose:Gy8	Treatment:Saline | Radiation Dose:Gy8	Treatment:Saline | Radiation Dose:Gy8	Treatment:IV iron | Radiation Dose:Gy8	Treatment:IV iron | Radiation Dose:Gy8	Treatment:IV iron | Radiation Dose:Gy8	Treatment:IV iron | Radiation Dose:Gy8	Treatment:IV iron | Radiation Dose:Gy8	Treatment:Saline | Radiation Dose:Gy9	Treatment:Saline | Radiation Dose:Gy9	Treatment:Saline | Radiation Dose:Gy9	Treatment:Saline | Radiation Dose:Gy9	Treatment:Saline | Radiation Dose:Gy9	Treatment:IV iron | Radiation Dose:Gy9	Treatment:IV iron | Radiation Dose:Gy9	Treatment:IV iron | Radiation Dose:Gy9	Treatment:IV iron | Radiation Dose:Gy9	Treatment:IV iron | Radiation Dose:Gy9	Treatment:Saline | Radiation Dose:Gy10	Treatment:Saline | Radiation Dose:Gy10	Treatment:Saline | Radiation Dose:Gy10	Treatment:Saline | Radiation Dose:Gy10	Treatment:Saline | Radiation Dose:Gy10	Treatment:IV iron | Radiation Dose:Gy10	Treatment:IV iron | Radiation Dose:Gy10	Treatment:IV iron | Radiation Dose:Gy10	Treatment:IV iron | Radiation Dose:Gy10	Treatment:IV iron | Radiation Dose:Gy10	Treatment:Saline | Radiation Dose:Gy11	Treatment:Saline | Radiation Dose:Gy11	Treatment:Saline | Radiation Dose:Gy11	Treatment:Saline | Radiation Dose:Gy11	Treatment:Saline | Radiation Dose:Gy11	Treatment:IV iron | Radiation Dose:Gy11	Treatment:IV iron | Radiation Dose:Gy11	Treatment:IV iron | Radiation Dose:Gy11	Treatment:IV iron | Radiation Dose:Gy11	Treatment:IV iron | Radiation Dose:Gy11
ATP	141857	226783.4	58336.83	234276.2	39872.68	98421.77	57904.88	25635.22	86914.54	76656.88	209389.5	129253.7	213916	10752.97	71557.45	127127.1	112486.1	111242.6	283895.9	81968.73	162940.1	314682.9	276751.9	60836.81	54642.08	42700.31	140727.2	66541.95	161346.9	153192.3	24321.84	141155	159947.5	9556.362	22148.59	14820.12	14757.65	16997.09	64364.19	44821.84	28807.59	18260.3	102934.7	11642.64	32127.59	6626.904	8337.926	62104.69	44556.54	48540.12	112187.2	109687.4	67065.11	32734.53	26504.71	16893.03	12288.87	23908.24
ADP	1034454	1181179	886444.2	1562589	467873.3	987079.8	662180.1	543896.9	835655.2	773802.2	1313807	1030990	1282225	185096.5	799699.1	822770.5	480529.9	868048.3	1474537	785166.3	1335140	2557090	2206419	540864.2	593452.6	497041.9	861805.3	559672.8	924284	714209.9	360447.1	685307.6	865558.7	166405.7	331360.1	289744.1	233270.8	260080.6	771334.9	799059.2	286498.1	303964.5	1087643	257292.4	324872.6	171671.9	183429.6	367727.2	608519.5	816580.8	1317449	669863.8	866853.5	468939.3	336878.5	342867	273791.9	456737.1
GMP	1322371	840079	1438373	984229.5	965697	1142964	1518054	1015337	973300	1256053	753060.6	806242.9	985399.7	761763.2	927125.7	621324.9	552112.7	798054	1481014	1141002	1553778	2419554	2047213	1236818	922587.6	766808.7	1559602	1134680	661021.2	563744.6	345160	466487.5	776079.5	558690.1	856876.7	1027885	607374.6	641504.2	1249759	1294520	329720.3	566813.1	1141205	999333.7	966386.8	775761.4	650857.6	422804	661624.9	1428142	1691220	414501.3	1019127	742636.7	666882.4	1254587	841883.7	1506778
Cytidine	509787.2	1467400	982805.2	1418672	548455.7	352983.2	581023.6	529292.9	353028.6	804173.2	1520885	602013.1	1003942	384424.4	575708.6	632907.8	528763.3	395102.9	556656	521349	491047.6	716264.3	453893.3	322354.3	255436.2	421886.7	710328.3	98901.29	1360550	840305.7	806670.5	905694.8	673768.9	328175.5	375671.4	162574.8	533500.2	544478.3	872855.3	908926.9	651273.6	806204.5	655022.7	249611.8	441819.2	448298.7	390612	205180.6	681102.9	465684.5	1403823	701817	1019122	306393.6	419148.7	280920.1	177783.2	244713.4
dTMP	1437838	1749482	1492241	688094.9	594417.8	1291512	1055834	1042553	865274.1	811215.1	1174595	740832.8	579052.2	241764.8	627645.3	525163.6	652483.9	429698.5	331263.9	499905.6	772266.3	519495.1	580191.1	426694.3	344455.5	330786.5	552340.3	652113.3	1151956	827077.1	826180.2	678304.9	799157.2	595303.8	32577.6	625678.3	705190.3	1283836	1009121	911070	514802.2	1172471	775210.2	562806.9	664232.1	453015	765722.5	207072.7	752321.8	503534.3	468923.5	513529.7	518180.6	528658.6	348767.8	102403.2	291245.2	164389.5
Thymidine	236055.4	174684.9	218300.5	254559.4	223278.7	164771	193454.3	300745.8	166348.2	238160.2	231382.2	260375.2	254851.6	195547.7	217921	169956.1	195034.8	172296.6	209470.5	220741.9	201644.8	196089.7	269555	178595.4	137169.8	170437.4	179167.2	154833.6	215605.7	246068	320912.6	256145	306755.3	215753.1	80805.66	188937.3	163823.8	215121.6	289486.1	265373.2	294056	248674.4	302198.6	238238.9	176964.8	235182.8	246051.3	225365.5	217124.5	284150.2	177833	270641.1	257463.1	274248.5	227321.1	154932.6	225455.5	91852.2
UMP	1528448	1256699	1052717	1329930	613104.3	819960.3	1129968	706424.5	1185359	1025961	929878.7	1613076	1618433	866957.2	1363502	947549.9	639783.3	1523924	1941051	1766966	2101141	2132803	2785672	1861954	1295004	1351581	1041686	1329206	547478.3	462553.5	387983.2	472396.7	921445.1	398568.3	994734.7	701473.5	652338.4	587296.8	1071930	1361646	449264.8	1002030	867606.9	1019562	878908.8	848658.9	772297.8	651189	698877.8	1402639	1984837	654349.3	1435912	951888.3	836827.2	2239638	1456752	2007102
IMP	593271.3	559784.5	446178.9	513431.2	427802.8	356318.1	444003.3	385745	375163.8	734890.4	610426.3	395503.8	510552	384656	399893.2	493504.7	434722.8	297933	723399.8	617123.6	844054.8	736584.7	803605.8	945717.5	621427.8	509350.5	920113.7	882413.8	294843.4	323191.2	331332.8	298549.9	358024.7	181203.9	364022.5	215788.9	321385.3	326712.8	453657.8	312635.7	257580.2	325949.5	470392.7	464549.1	319066	311007.2	335102	352061.6	477455.5	521013.8	570875.8	358786.9	506047	346554.5	372057.6	595009.5	447644.7	417724.8
Inosine	2553085	3417320	4586600	2966254	3235423	3308742	3953011	3509840	3476939	6473100	4241126	4406513	3942378	3634381	2806011	3030975	2569449	2758924	5999530	6464576	7641590	3982368	5999500	6793896	5851226	5845150	11626970	11836490	3282540	2495657	4166375	2848435	1974425	1983946	2404821	4362232	2256722	2899361	4214482	3252850	3759219	3214873	4526400	5842686	4832386	4635158	4068555	3843788	7132300	5161718	4765449	4133051	6453884	5958514	4590553	4586127	6640602	4456974
Hypoxanthine	4983688	10361140	5747130	9661639	9693971	7709866	4824220	5926168	10137070	7877250	11914210	5696746	7992388	7651868	5539522	9859324	9220292	2917757	8225504	6270694	9325149	4481210	8586657	7805516	9356373	15065200	13596200	18145870	8407965	7582512	11820190	7976684	4623908	6203516	9952701	7111748	10651520	9475687	6779900	4036888	7788430	5692218	4123251	7187374	10628790	4424242	7176028	16764670	10689620	4377036	7391082	7041620	9099404	16597280	13827240	5349788	7357006	7270250
Xanthine	32760470	43923330	37762290	41899600	61161130	38725900	36913570	40761710	33292660	44791660	37593400	29069960	26000810	45614610	35081750	30120900	28822200	20802560	26316030	22191860	24415030	16953140	27068300	41293200	22117110	31533890	34821470	28761990	45928900	40952880	48108640	42287280	35576430	54569150	45572350	47395150	58208160	60617840	30343850	29155310	32101050	28690880	25835970	44043680	37077160	34431840	38812160	47235790	34932050	23421620	25429340	27515610	26529400	53162320	37986800	22600550	29520670	31657740
(S)(+)-Allantoin	6956348	5149800	3320103	4890382	3337754	5762466	3038913	2407496	3479514	3363579	2417334	4488788	2563584	2433764	2731157	3949393	3817303	3292395	2763623	2026115	2101544	2639704	2870848	3496949	2385990	2571904	1833580	2572098	6137180	4091923	2611948	5471188	5699260	4831844	6397782	4810138	3569384	6337120	5541292	4952368	3101330	3859823	2910377	3497868	4298384	2855980	3594684	3135570	2508793	3711354	2773255	3267504	2523852	4065133	3658581	2076940	2769448	4954924
Urate	4350112	7371248	12441120	7044322	8679267	6379424	9743808	8838216	5342646	7195742	5823636	5162672	7040920	8658399	8619816	5269276	4649650	5847168	5632598	6061644	7624530	6238346	9228281	7965262	6063938	3673188	3118674	1056128	5781950	5199806	8299508	6680736	8620956	8551280	4561024	4312338	7425108	6348672	9249144	7920908	6846736	6492238	8228106	8646387	5829356	12892400	7216698	5377228	5502998	6779786	5756650	3889913	4353694	3410988	3520733	6800936	5114262	3194696
5'-Phosphoribosyl-N-formylglycinamide	19987.23	17338.81	6095.914	48057.72	3173.975	6616.456	11017.66	10160.65	8350.595	9083.711	36240.11	14805.15	5323.442	0	3790.615	7071.066	36176.36	6739.452	0	11262.82	22213.04	16098.52	66264.23	3570.385	0	0	2295.439	3367.893	25542.05	25182.51	24640.34	70505.28	8185.991	0	19720.68	0	6615.873	17617.71	10489.07	4196.675	30482.46	26721.96	4388.41	1121.576	3104.894	2701.328	0	5543.322	22513.54	20978.1	27494.05	40753.71	43300.67	11604.59	10935.31	20555.92	21604.04	30593.38
5-6-Dihydrothymine	958833.4	923996.5	1038404	1018373	1110974	840920.1	1047723	900489.2	1093401	1635826	1038947	1674508	1537835	1594826	1239494	859994.7	1008811	800945.2	1953102	1291222	1052542	1151574	1559876	1319016	975025.5	922002	1049106	959677.7	1404010	1302125	1452416	1234675	1360424	1004033	1128346	782898.3	854742.1	914606.9	1446646	1076491	1272052	1167341	1457244	1207390	951452.5	1170027	1020288	1612506	1214146	1537459	965754	1702611	1311219	1540940	1085190	1276318	1078484	1241318
Pyridoxal	40426.18	46506.52	53400.94	32051.84	34283.3	32030.53	54010.3	54045.49	70485.51	24872.52	49955.77	28326.83	38507.5	60911.09	48258.2	41241.02	35770.73	79522.31	37890.57	22071.28	16966.85	25056.6	21562.21	73441.37	80305.53	75750.81	75457.32	103140.5	55689.16	51938.09	43628.47	21298.9	43448.88	53965.61	34730.51	52852.41	32326.51	53252.36	45509.97	53476.66	43810.08	48540.08	34385.38	60748.33	61801.76	77890.93	71193.46	71300.95	33455.87	39932.45	32897	24094.6	37384.23	68809.68	71880.26	85449.25	45798.49	51966.93
4-Pyridoxate	232094.5	293558.6	204419.7	192581	174692.8	220891.7	137780.4	184776.5	175788.8	89413.79	107064.4	32752.34	57615.64	118318.8	87196.3	66394.1	75109.35	72398.22	76843.27	78867.05	28125.72	28706.68	41756.31	94893.35	67220.04	57177.98	49417.25	110273.5	254337.2	235807.6	245875.4	107488.4	170355.7	330044.2	367875.7	207082.4	231646.4	274498.9	173972.6	207597.2	133828.1	77874.08	91008.18	108165.3	198802.8	137846.1	135969.9	148005.8	45465.26	57393.61	48213.97	44411.67	48600.75	146879.4	199333.4	107068.6	62789.02	86794.01
Adenylosuccinic acid	31018.83	11832.15	45601.5	19051.4	17060.67	10056.69	15895.22	9856.734	24151.14	17495.12	30121.29	23813.44	45452.57	7391.227	12418.61	4808.465	4495.887	10950.37	57924.83	60217.07	113963.1	115639.2	173606.2	36464.79	20646.3	29224.1	68862.21	163923.2	6919.398	6531.455	7891.454	4930.83	12715.9	2741.159	34904.33	26731.49	9798.351	8120.627	29127.1	18551.25	4469.467	12569.67	72831.98	31141.62	13934.51	5787.752	8072.89	17837.18	8447.835	26673.42	51556.39	9011.424	47510.91	20960.57	19599.87	12514.58	13535.86	104227.5
UDP-glucose	851159.2	626379	389650.6	550386.4	397650.4	504901.4	877615.7	519790.4	707912.8	520806.7	646501.2	671793.4	952395.9	521978.5	724744.8	961252.6	549516.7	912178.3	1279849	801235.3	1059448	1296143	1370076	1449108	1440824	1127362	1347514	2474413	691912.4	530742.2	255224.4	514804.5	486897.6	383217.7	256883.7	624238.4	375153.4	434720.1	658383.2	857764.2	350418.6	538055	771931.3	1134038	839912	955739.6	651626.2	1083761	743796.5	1272245	966110.2	644760.8	850511.4	684726.3	559825.3	894030.2	576162.8	785286.3
ADP-D-ribose	2847506	987816.8	5291624	1294109	2011904	2515698	2631951	2092571	1662287	1856964	1383214	889484	848580.8	854742.1	718653.7	630590.3	545538.7	601502.9	1731960	1116071	1995654	2768964	2172028	1859610	905488.3	541170.1	2005474	1505257	1446353	607234.2	797798.9	327682.4	585661.6	689926.5	1438729	2184281	1043295	806572.5	3282067	3491636	510823.8	1102517	3991793	2140235	1855485	1208720	862341.5	241596.5	2565546	3032145	2759714	766595.3	2469536	1215479	972376.2	1735433	1249232	2077152
NADPH	4312.225	18867.89	10010.91	19025.57	10951.34	4659.672	12916.35	8628.686	6936.143	13977.1	19154.23	17115.7	56235.62	4376.499	25298.78	21452.23	12970.44	11160.42	14514.49	52039.89	34763.54	40105.08	25852.1	5086.066	18088.33	10907.23	926.4978	0	11835.67	17107.41	12339.64	20985.62	17537.42	5995.076	4966.744	3945.661	8986.966	1745.187	6333.266	2474.775	12465.85	7583.121	6076.119	886.5317	3017.625	7515.091	2002.781	7349.958	3036.176	5086.908	2208.104	10874.29	1411.364	1370.631	1262.394	2797.287	1136.45	3531.95
Phosphate	77569310	72592530	80589420	69804380	48085660	45526260	47547240	45536280	45081000	60986080	70091160	43162840	52693310	37179480	33808520	31417090	32366820	24268300	58529460	42393370	69636420	61783790	74875330	41456800	26773090	31413000	55103790	43222300	72796640	57876210	65940470	77600380	66323230	34741410	41511320	45438550	45850010	44564570	67147290	71312010	42825020	49194530	68952860	42579730	47359440	32112120	34052640	37524020	60661430	62966990	64705960	48276110	68147500	50151040	45678770	37722720	31181640	38959350
Diphosphate	5980336	5980464	5632448	5319518	3521793	4407962	3333911	2597404	3651422	5236950	5875662	3944274	4002805	2374749	2291562	1532179	2408001	1416545	4742026	3086081	4791067	3636376	6139384	2797868	1599540	2304250	3548453	3218959	6980946	5188324	4895444	6130774	5374593	2377260	4358062	3870269	3572273	4211030	5901626	6057928	3632143	4506122	5285086	3221571	4077759	1932160	2056776	2666137	5143806	4389666	5756578	3550869	4727472	3815224	3270315	2344750	2097389	2966523
D-Glucose	86929710	90817430	81459960	70110230	47063180	48857210	62647800	71287490	56266660	65302260	61093570	77920630	70052660	59771680	61867100	46837910	62208540	44223420	71418010	79204010	63816620	63921720	78217340	60646780	52325720	48439090	54778930	47776860	81057380	64512000	91106370	74339220	77244320	62435090	28351890	50368990	66698010	62063850	80536830	68915050	79783940	81436700	72523540	66394180	67235060	64888340	61527150	69885000	71461290	91714390	75943640	80890300	64792540	65004050	66563280	41821690	57086860	27444110
D-Glucose 6/1-phosphate	4606940	4252662	4775644	4428942	2840767	5422440	3869550	4302274	4061306	3860400	4374774	3441398	4166622	3555342	3877669	4319307	3706209	3089329	4247484	3485162	4427760	4047638	3740726	3006204	3669223	4127346	5621716	3405756	5425280	4680088	3770863	4918494	4037339	2773193	1491676	3129007	3195525	3238191	3751034	4081278	3394026	3326469	4918280	2523038	4182243	3079997	3236451	3392126	4397894	3727912	4792860	3913822	4674694	4257184	3934932	3778951	4133606	1139941
D-Fructose 1-6-bisphosphate	15660.02	110101.9	48991.11	248534.7	41045.95	44036.72	36291.94	21120.22	75127.41	75740.9	77964.04	155453.2	280421.8	29585.5	61110	74866.91	86289.44	66237.38	101015.4	102857.8	116428.6	91236.38	60629.22	65959.34	63433.27	89811.82	87861.57	49445.11	134522.1	135271.9	46074.16	215458.8	170702.2	12074.48	25830	27721.41	23211.6	43826.95	44714.57	28208.87	22701.38	42458.63	67673.88	27421.85	37878.79	22684.58	36564.82	71400.88	48374.05	184558.1	222688.9	84760.09	125621.7	40643.62	66332.52	45200.66	32557.7	17884.48
D-Glyceraldehyde 3-phosphate/Glycerone phosphate	284739.6	418988.8	445360.6	499910.4	242294.3	287152.3	354348.9	153217.4	419208.8	813799.8	400500	567119.5	518385.2	390897.3	391708.8	469419.8	363977.8	388783.8	420032.8	403611.4	625695.5	482038.9	352212.2	547873.5	371350.9	343580.8	431676.7	283581	626015.4	468735.6	474714.9	485383.2	447942.7	218706.4	89013.47	200405.9	213862.9	392702.5	541465.9	443658.4	297904.4	620386.8	453475.7	224165.2	420316.4	319815	323859.8	321796.6	508092.3	872268.2	788901.8	476033	623941.1	361316.6	369110.4	372437.6	425261.7	128296.3
2/3-Phospho-D-glycerate	1204922	1290527	1788699	1509121	925841.2	798204.3	893178.8	137571.1	912101.5	2871123	2218405	1224272	928578.8	255901.2	580070.5	238100	298485.2	241009.8	1181322	937981.7	3628523	2182238	2215361	1743448	365366.7	957863.8	1767077	1072166	1712381	466161.2	830614.1	763254.2	713165.2	157852.6	350251.7	390535.5	356500.7	764395.5	2282410	1003243	291656.4	1066851	1160654	461378	694751.8	301875.5	361951.6	407812.1	1252125	2022864	2985274	485028.9	2818347	1106931	727455.6	575070	566106.2	342679.8
Phosphoenolpyruvate	125702.2	165829.8	249632.2	195591.7	182495.2	131940.2	152955.7	43425.67	136511.3	407952.8	224182.4	115714.3	111575.4	65672.8	96308.15	53542.14	76495.35	52433.08	106474.7	136881.9	410186.6	249303.2	285486.5	259900.8	82744.2	141283.8	203934.1	208721.2	108188.6	48389.73	105648.7	92807.18	90124.32	39846.81	67218.25	81159.22	74418.82	124638.3	164156.7	90184.66	46443.77	110384.3	109703.1	85598.66	95861.21	55099.9	68049.14	78142.15	79462.02	218009.3	222833.2	64701.25	242690.1	141486.5	94027.25	76880.4	76029.78	56912.43
Pyruvate	5348316	2801189	2753634	2091062	3200581	4972154	2980950	2663747	3547728	2426223	2002265	2470491	2054503	2395789	2146093	2289015	2215479	2327238	2013160	2562883	2186768	2479940	2426716	3027078	1688738	2249806	4043461	3521087	2817513	2030678	2608103	2270609	2014490	1859961	1876857	2628287	2287056	2036725	3690910	2530206	2369211	2665818	7095506	2380305	2530663	2727010	2265592	1820317	3092936	2958709	2626403	2495788	4189100	2755509	2111978	2263373	2375265	1729478
Lactate	326243700	354597600	447595400	375896500	365355400	313162800	384002700	434357900	286961900	377587600	297010000	305692300	395585800	372933900	375445700	368754100	341859300	358238800	276390300	369397100	362332500	352008200	287349700	346157500	332629600	302467200	356417300	272177200	334995300	285255000	349676900	308582400	368821400	352631900	203409500	337206400	357935300	321103100	298927100	342670900	369743100	315475100	393508700	345274100	350457200	399056400	406036700	331642400	330658000	396903800	408719800	379935800	363527300	322652900	294306000	362667500	354096000	215527200
Maltose	4587332	5920480	2063416	3962943	5166554	4840672	4121944	3776693	5698696	4062909	6512524	4035967	2465718	3445211	3441771	2675706	3895915	834729.8	3364580	3472577	5752262	2166297	4400676	2801769	2771822	1916134	3635171	6134638	7414576	7021610	9202413	6515062	3911986	4642131	256353.8	3580261	10292500	7046884	4259120	1791656	4285468	6753234	3617909	2557023	7612552	2052357	4230135	6962288	4584180	4550024	2849215	4700738	4716418	6314186	5943624	1144630	2085524	165804
Maltotriose	446528.2	813540.2	301016.8	518685.5	816907.3	714662.5	693260.2	610798	983667.8	619963.9	1137186	573994.4	271797.4	371828.5	483653.8	424936.7	519717.3	101015.6	393789	476567.1	983186.3	426131.9	686951.7	431438.5	313790.7	209341	546370	1012683	1087652	1071427	1161456	935513.1	551145.3	807929.2	40258.68	648846.7	1580651	1200356	585639.4	285998.8	622674.8	1098779	692591.9	545747.8	1186704	202228.3	688989.3	1322284	630007.8	511142.7	333942.7	682646.7	819765.6	1024563	840907	157495.9	266063.9	0
Mannitol/Sorbitol	5103878	4624318	4175833	2684693	2309090	2581322	2557132	2951606	2477341	3312870	1850032	3279492	2254196	3441145	1673026	1855509	1709767	1642120	2911384	2722668	1811703	1814486	1614995	1744914	1870692	1542425	1301297	816080.6	7538682	5311245	6708072	4390064	3986563	5633112	1398903	2768108	3554691	3719861	4952068	4535234	3786060	4163461	3771033	3204441	3021725	4193546	4193417	2478490	3754887	3392005	3559979	3796720	1880173	2316908	2524529	1557069	2043836	866711.3
D-Ribose	1792369	1675052	1755921	1359088	973404.5	1017815	1375720	1569744	1282297	1414263	1241467	1594404	1436994	1256689	1301174	946545	1308600	769945.6	1464971	1659952	1295611	1443053	1649521	1249102	1065577	1006578	1274349	972195.5	1753054	1354324	1847004	1443004	1589934	1556446	639230.9	1134480	1374992	1395510	1746317	1549149	1623706	1801471	1664766	1507588	1560991	1452148	1273139	1427508	1389758	1950191	1671833	1658292	1364566	1398862	1493990	1005048	1296902	636684.9
D-Arabitol	1263603	2159607	2161355	1834330	1686290	1892829	1929940	2557817	1962115	1845725	1824357	1678445	1970390	2451137	1313857	1480669	1392166	1293351	1968511	1967617	1405701	1306276	1159711	852365.4	1194554	1505466	1607852	808250.8	2620126	1733028	3827848	2548719	1938008	2552990	677074.1	1902905	2268284	2420478	1848898	2496764	2353568	1949326	2405458	1917393	2376293	2507225	3087354	1770840	2227722	2338210	1831988	1976203	2053240	1543048	2142319	1435966	2109930	594169.4
Citrate	982435.2	588528.4	292378.6	940165.2	307029.9	555883.7	278682.8	423585.5	309727.8	349923.3	868836.2	892243.8	1410275	399249.2	323722.8	247714.6	354606.7	351367.9	1247481	944388.2	1114826	3095365	2243866	535509.2	687200.3	403289.7	556405.5	923979.5	393249	238914	114361.4	553060.2	462769.3	402408.2	823646.3	243956.8	449187.8	238590	414679.7	374572.3	345369.3	658261.4	515436.8	184860.9	275072.8	463881.3	205488.7	357184.7	0	1038496	981420.5	1066415	930890.6	236464.4	287118.8	163471.1	180920.9	625420.1
2-Oxoglutarate	414874.5	453134.2	456047.4	513879	489917.1	493000.9	511750.7	538284.8	501191.2	465567.9	490572.1	455913.2	532147.9	489263.5	507662.5	626141.1	497921.9	551409.8	364283.9	436543.7	361488.6	476797.4	440371.6	543063	457463.4	668772.4	770856.1	363513.4	397382.7	267079.6	390724.6	485214.8	471972.6	507821.4	538550.4	396293.2	521523.1	626236.1	371099.7	530249	462275.6	321693.5	499400.1	463760.7	404980.5	555262.2	557416.3	505031.2	355539.8	415576.7	353034.1	532735.6	553402.8	590261.7	542340.6	438596.2	655354.5	681815.2
2-Oxoglutaramate	54099.88	77293.18	66292.08	55814.92	107315.9	63528.63	55961.67	87407.02	62088.67	56313.07	89286.79	44505.62	86245.03	106651.9	56590	72237.78	72660.59	80473.88	55415.48	46517.89	65957.32	44310.48	61723.98	53555.36	68665.77	52359.78	71897.62	45529.94	78970.87	77190.56	85616.23	54106.69	85594.55	68743.39	60747.36	73356.43	70950.96	63626.18	45373.78	45040.28	88541.74	76574.37	87215.35	62157.25	83325.97	90258.75	73792.99	65422.36	87878.9	90641.02	77629.07	82381.68	110325.6	80278.71	95880.91	81654.35	79266.94	73040.06
Succinate	12246760	23604680	32536100	22563200	24451790	11174290	21681280	27920350	13972030	22779650	27839790	22016760	33279410	23446640	20610010	23043560	15277420	17088190	22363720	30526540	30849790	23300920	24935680	15297870	23666670	22352510	18728420	17703640	17985550	21228170	39173220	21898700	28005030	21639590	15362130	22892570	22436590	15967740	20995340	22313160	26918990	28774450	33348730	30388930	18129010	28868590	23662600	25990510	18530050	24697360	28471850	30320420	24492220	20324610	20433220	22332660	24674340	22240700
Fumarate	1366271	753198.2	1615852	801586.7	853792.8	742491.8	585299.5	432462.8	1762167	1035447	1390743	1103097	1567600	347764.7	720023.1	863497.9	743303.2	826309	2130114	1312808	1994973	2009055	2526894	1533909	1361685	1398155	3582760	6255644	523116.1	773824.2	742903.2	1066613	1038158	672499.1	1236360	1827872	689724.2	795291.1	1419662	1270809	484678.1	1435604	2291266	1704136	1376613	520756.2	1034204	2938512	820206.2	1671963	2472097	1708172	2301671	1919496	1619902	915617.6	979302.2	2954064
Malate	11201340	6763550	18825960	10408040	9360901	7440646	5587194	4030466	15270050	11645640	13790100	11175300	20731100	3998621	7807030	9461499	6313542	8556753	19489750	15001440	22680340	25608650	27158120	16089480	15426760	14592650	29726090	50023870	5546720	8231258	9467195	14429850	12928550	7764342	10401040	16739300	7127838	8666205	13104790	11197860	7081304	14059690	20786400	18008660	10510580	4700534	10567850	31452950	7253936	17884600	26246650	19257550	25632610	18299860	14959240	8093112	8627244	28488820
2-Hydroxyglutarate/Citramalate	1099190	806694.8	917909.2	989295.7	576431.8	574506.4	922485	647302.2	639754.5	720575.9	639232.8	440595	433968.4	509126.1	518908.9	419202.1	537700.2	441241.6	453603.2	360065.1	500385.6	415309.7	476408.2	466147.4	353847.4	280106.5	366227	281279.5	1083106	728449.8	510364	704468.2	796430.9	624196.2	598748.2	520794.1	512425.5	706544.2	798358.2	825168.5	484139.5	498331.3	505252.4	627202.8	307034.8	393962.6	455830.2	355877.4	543383.9	511775.2	582952.6	404077	592416.2	343297.2	339699.2	353469	431269.7	375397.5
D-Glucono-1-5-lactone 6-phosphate	44925.14	37469.56	46991.75	43516.41	25404.96	58159.94	35986.48	54847.5	31989.97	33234.61	40900.83	27823.85	43106.07	34550.42	37521.06	41053.15	29843.95	31227.94	44805.28	28781.88	39453.65	41671.48	28375.69	17667.99	25533.26	45310.68	50520.6	35778.97	49753.38	35188.93	35545.25	53723.58	31929.2	27239.93	15197.38	29285.65	27602.54	29749.4	28711.65	46467.85	27971.52	21577.68	51062.49	24441.58	26721.72	28892.12	31853.94	27252.68	36637.03	50369.48	53792.45	21640	50757.34	45952.93	48151.39	27278.95	40898.46	8855.896
D-Erythrose 4-phosphate	57365.12	65234.69	66349.09	76368.93	63174.48	72200.25	45555.77	55503.52	52770.58	70364.64	79008.23	61820.54	38718.35	48223.31	50958.82	73930.38	64551.07	47782.46	84496.47	62428.93	80819.9	82995.97	100720.4	63206.23	59997.39	79045.12	133054.6	103719.9	60571.72	53151.67	60608.26	58158.27	55896.81	37055.67	43197.67	59080.66	40552.04	52026.32	48497.29	88099.59	43335.55	42810.17	56083.26	55348.77	63853.1	30707.53	49824.88	39181.34	55368.34	87367.82	83579.84	66756.98	67925.72	91518.62	69008.1	53612.57	35777.65	50691.3
Sedoheptulose 1/7-phosphate	606418.6	769924.7	703873.2	605631.9	764198.2	664290.2	800881.7	800923	764584.9	895389.9	865007.2	730423.1	862497	1004964	777187.2	913821.9	634444.1	618282.5	756443.1	905302.2	1005363	883754	1010565	742270.2	746667.6	1191046	1252685	1404141	943792.1	867127.7	1019891	818694.2	864156	677240.1	550213.9	738162.1	749875.1	765621.7	804024.8	884262	791666.2	749071	857004.7	980521.5	928355.5	968246.7	835924.2	871036.2	971761.5	1160999	1015091	849256.8	970238.4	1146811	977707.5	1052212	1220698	426660.3
alpha-D-Ribose 1-phosphate	1940749	1468448	2702373	1288138	1071779	1508408	1520160	1348703	1067065	1963214	1894438	1597925	1479708	903067	841824.6	893917.2	748703.5	751132.6	2125463	1742685	3126567	2524072	3039195	1667919	1015182	1194960	2946772	2067660	1507517	1143782	1373755	1516444	1158314	667153.4	850481.8	1504988	683757.4	872186.4	1708424	2415954	1245294	1366545	2752659	1564487	1077542	1048680	876312.1	651032.3	2784123	2367520	2477579	1495579	2561816	1327638	961702.9	1487093	1463517	1211595
5-Phospho-alpha-D-ribose 1-diphosphate	6143.56	47106.3	38316.98	34311.77	33475.07	22854.88	42338.2	53677.46	35613.19	28532.29	57798.08	63207.89	54522.48	50844.22	48077.72	51005.75	50860.39	49166.95	63405.99	51993.98	64044.15	45819.88	63957.49	33429.81	50681.66	57333.87	39953.13	39253.33	25335.17	44602.39	49336.02	44288.6	40928	45681.16	36205.46	35675.04	28156.09	42981.07	35848.55	36160.16	60098.99	65711.88	37862.2	54402.28	50821.76	45841.7	40379.55	45915.15	58126.73	66410.35	37284.86	54609.49	48006.23	33360.01	47954.36	45169.52	58394.25	45548.78
Glutathione disulfide	2614905	2577896	2540128	1974968	2703717	2297939	2675828	1841042	2834648	2228183	2315746	1972338	2575493	1550559	1823520	1793744	1829823	1675583	2265130	1829075	2080855	1704188	2417364	1893508	1990618	1926999	1819065	2668359	2693911	2334799	2727764	2677232	2710185	2665331	4004708	2251472	2800602	1985350	2416548	2029768	1669003	1674598	1949690	1838502	2353714	1789529	1712683	2182215	1717352	2148553	2049967	1466721	2278921	2147798	1934323	1779276	1386959	1705637
S-Glutathionyl-L-cysteine	589081.8	617035.6	558933.6	500577.3	1038256	1108302	1165001	994028	1193028	402934.9	590005.1	506414.9	417555	992686.8	935627.8	1078626	1295292	979175.9	393546.9	529652.4	342114.9	375265.5	475487.6	1030458	1270259	1166033	1026015	1524182	575649.1	501792.9	629346.2	510461.5	544286.4	1284352	1306631	1329686	1493610	996038.8	519001.5	535035.9	530887.7	508086.2	431831.5	982443	1479687	1129722	918870.6	1356615	563204.8	414621.3	498146	414835.6	428551.3	1099093	1297564	965135.3	868085.3	733174.8
Ascorbate	25131820	29371170	17167350	21550450	15807660	25616530	29967490	17388860	29238270	14201030	14671230	19735600	16090600	22229440	29725170	28013800	39303900	24126230	22922850	25535060	23555210	24457600	23217480	30476790	32803910	25686010	28093970	25364710	24834710	21552390	18653970	14167120	20260770	28731490	34011900	17576630	27980830	27188540	22443650	17341230	17240270	20690680	16974190	26299820	33429160	31346850	25953640	22193880	29332880	20198530	27714890	14931500	19837650	20047300	22161530	38149140	26954660	30901300
Dehydroascorbate	1897154	2457594	2442868	2978826	3104530	2899159	3197495	3251667	3043824	2788218	2152945	2644179	2600882	3314092	3311907	4627474	2821322	3812258	2039050	2246135	2056822	2741229	2645807	3431825	2758749	4078793	3647879	1900262	2744986	1665703	2314001	2299312	2841317	3034219	3061553	2547070	3411173	4019328	2136108	2920506	2840271	1744952	2585081	2661674	2807873	3636758	3723776	3490863	2005412	2384930	2038876	2759738	2724335	3810977	3185876	2708354	3739966	3635399
5-L-Glutamyl-taurine	51789.73	72030.9	29212.89	41498.85	121723	213689	112064.8	86579.23	140420.5	17722.91	28817.26	0	0	42000.32	44824.61	102007.7	98475.73	52018.52	9858.795	0	19145.73	0	21480.07	71888.65	35685.83	66079.21	80148.01	104108.5	42880.23	0	0	5885.397	3551.787	129724.7	357845.2	148225.6	133050.6	116695.4	3061.371	21612.69	0	0	10145.07	84396.43	149869.5	60971.54	19833.66	55687.5	15611.82	0	27282.3	1876.895	10782.49	133878.7	107883.9	87023.26	75750.61	199357.1
3-Phosphonooxypyruvate	52447.45	59785.94	50952.54	79102.55	48298.76	49946.64	61787.29	62033.3	69020.04	72879.92	84175	66229.03	61304.44	86984.23	79919.91	76521.09	74555.55	58856.91	95456.02	81456.16	79891.37	71696.71	90187.24	84277.97	93659.38	74967.23	71566.31	95843.66	60363.25	73838.13	83981.85	67459.45	69408.57	74423.35	75218.19	64947.86	63785.12	71964.74	69288.07	62133.66	56822.6	103240.1	75112.95	68528.66	78006.04	76211.71	57634.86	78704.15	67717.94	87120.34	79356.43	70692.88	66340.32	60518.72	85148.55	84287.46	69143.18	93972.15
N-Acetylneuraminate	404883.8	500385.4	351530.5	433404.6	572521.2	406635.6	255341	228641.1	312439.7	432760.9	341813	271665.6	305413.3	354854.8	284637.1	271936.6	260605.7	86702.09	359290.8	248086.3	255362	148079.9	229931.2	280596.4	178804	164979.2	199075.2	265915.7	692814.2	603169.2	765189.5	578536.2	660815	737801.5	1168841	713149.9	699356.1	557210.8	512703.2	577590.2	496454.2	521681.9	281886.5	509371	635567.6	354388.1	307177.7	417598.7	284616.9	242430.8	595205.2	237606.1	251652.6	411983.2	343865.3	540039.6	377963.9	498921.7
N-Glycoloyl-neuraminate	744870.7	756627.2	657546.9	726044.3	674048.9	556631.2	529322.2	489080	595397.2	568304.2	755717.9	746267.7	588016.1	530492.3	467453.3	544714.4	545987.6	439168.6	937927.8	641134.3	752064.9	541193.3	890486.5	605779.4	521165.8	519854.8	464416.8	412384.7	828793.3	637582.9	891756.7	697355.2	790095	624059.9	649100.6	477002	628945.7	688806.4	745220.2	696698	525002.6	714897.8	486746	555346	602498	619628.6	537799.7	570910.9	620802.1	556197.7	617966.1	548178.3	510931.8	506155.7	491698.6	483078.9	419645.8	341932.8
alpha-D-Glucosamine 1-phosphate	428195.4	463006.1	465329.8	396115.3	358360	378410.5	277906	282244.4	311177.4	364638.4	422634.3	252363.8	244053.2	265137.8	219121.2	253661.6	243127	200941.6	294401.1	288530.1	249343	161064.1	252987.6	161613.6	219543.6	180193.8	193576.4	139999.6	663401.2	375972.2	640319.8	479987	355578.2	507900.8	511609.4	286927.4	382711.4	384356.2	430417.6	537219.5	349451.8	353416.9	405582.6	266757.4	350845.4	251146.5	264576	228632.9	274798	203119.5	305769.5	225540.4	216157.2	273915.6	267276.7	240819.9	194369.3	186082
1-4-beta-D-Xylan	2256773	2764240	2420156	1889151	1311394	1272905	1668893	1792136	1547476	1852308	1713883	2190088	2007171	1611720	1573962	1237583	1766865	989709.3	2033646	2393998	1785690	1762257	2200366	1711032	1474234	1334346	1468667	1351907	2213608	1655350	2480831	1846472	1664446	1784966	702791.8	1686437	1501171	1624940	2030866	1905788	2142057	2323148	1888208	1926794	2030617	1774634	1955896	1822448	1787559	2551446	1934201	2123157	1796098	1773054	1880918	1193554	1564970	736965
UDP-N-acetyl-D-glucosamine	1083211	1066014	1361914	999161.2	779776.7	791101.9	2265040	1397366	1954182	897488	906111	1154462	1665850	1320674	1755916	2045353	2085651	2369315	1404929	1631439	1818818	2918239	2918130	1990920	2581821	2430352	2383325	3734555	1058424	974832.3	697376.4	931564.7	989192.8	840189.4	494593.1	1113754	674880.3	905361.3	1140925	1429062	736393.7	952161.7	1257778	2019768	1059768	1847551	1797648	2063774	1198051	2005764	1300580	1129687	1429134	1143484	1049577	1348721	1142257	1039072
CMP-N-acetylneuraminate	256122.9	244555.7	224795.6	182529.1	251364.7	215027.2	256596.8	177970.5	281476	204267.4	213737.2	188518.9	239516.5	148756	173564.4	179266.3	175998.6	161102.7	223667.2	194356.1	203877.6	167066.8	213747.5	178129.9	194250.3	202896.5	160373.9	286837	257095.8	210404.3	232097.1	229401.2	258284.4	236608.3	381591.5	197745	267489	213340	242126.4	179953.3	149768.6	155610.7	183550.4	187305.2	226892.7	178528.2	153488.9	212827.5	163791.8	204147.3	191793.1	138336.1	183185.1	193211.8	176871	183773.8	128786.6	185530.3
4-Acetamidobutanoate	694944.8	879799.1	1290094	1064424	1071647	1190914	1560418	1148627	797374	1038132	688383	705508.2	665606.3	1146276	1606310	1361806	847066.3	1287528	389043.8	430123.7	572812.2	590710.9	674751.8	1525681	561576.7	596111.1	593759.1	296877.8	435465.7	312240.9	285936.4	385627.5	599890	1308102	1202344	454396.8	1004251	1233889	543745.2	742066.8	604849.2	202789.4	542417.8	468169.8	485592.3	477624.8	553573.4	432803.8	375824.9	243780.3	148422.3	562438.9	307723.6	491650.3	294786.2	356579	426999.2	371637.2
trans-4-Hydroxy-L-proline	285083.5	408189.1	357088.8	250178.1	617754.8	725892.2	453071	489709.6	576168.2	312764.9	436934.1	383657.4	393840	875466.9	424463.8	466856.9	502504.5	320138.6	247674.6	308819.9	317518.6	250866.9	284053.8	396841.1	506791.5	427266.4	638418.9	716252.9	446525	348857.2	381018.2	317361.1	354668.3	688530.6	466866.3	707826.1	620304.7	722581.8	371858.9	387185	277650.8	485991	468067.2	703746	684899.8	644508.8	555801.8	1036392	354032.5	337929.8	330281.8	378999.3	526039.9	949116.8	695762.4	423945.4	363526.4	322104.6
Pantothenol	1669350	1777574	996400.8	1678932	1610376	1422969	1340646	1146039	1752724	1191910	908909.6	1205653	736013.1	1016395	978217.9	1001026	867233.3	891297.2	705099.2	584189.6	728548.3	764060.8	667994.8	936821.2	654039.1	755249.2	826023.9	1065434	2208510	1541425	2063156	1684146	1869608	2704512	3773937	2262313	2245391	1852722	1349645	1272046	1135632	1349574	1085218	1499168	1526265	1339051	1511509	1476563	772393	893540.3	1084541	917918.4	795389.6	1610812	1387579	986466.6	1192424	1830414
D-4--Phosphopantothenate	438892	474111.3	215792.6	315011	222789.6	251441.1	179996.5	152917.6	241851.5	213346.8	349105.5	143270.8	98999.56	82951.05	65160.72	101342.3	75149.33	24590.66	171451.1	116188.6	141028.8	46023.64	80107.95	54375.41	64273.14	83469.79	87548.72	143561.9	544240.6	342825.5	459585.2	312998.9	321785.5	384685.5	1258012	265063.2	430581.5	308715.5	365851.8	193055.9	147260.9	244678	128130.4	133823	280303.7	94158.2	137451.6	207883.3	214122.4	111951.2	177761.1	101912.2	171546.1	235666.2	261203.1	75342.22	90730.75	347429.3
Taurine	295202400	358396400	318298500	242944900	285985400	263576800	300627600	325301400	251060600	202124200	182460600	53875640	96303780	185767500	226447300	234701100	238861500	227872700	101348600	75012890	168032100	179993900	154225500	221085100	135061600	185902900	230416100	185159500	210189700	46731640	52442130	48169550	155388500	267579200	326418600	235636800	236442300	246104400	89021350	256657200	50742520	61878720	82897370	168132200	235888900	167839500	177480800	127894800	81678790	49858000	169528800	71354330	105463300	258991200	195452400	235313800	277133200	240101600
3-Sulfino-L-alanine	72337.12	143042.6	130684.9	146569.4	197893.8	150786.8	139311	189994.6	150085.3	101544.9	92577.37	83672.94	65804.77	274346.8	153135.2	236920	134503.1	253395.1	54721.7	45981.2	69951.47	77781.91	76718.27	131259.4	105014.8	300984.9	184782.4	165828.7	82647.2	49540.93	110340.8	78719.34	104154.9	171383.1	136330.3	216790.4	240929.3	164987.8	40077.53	112120.4	116346.6	64324.58	77784.01	122083.7	194788.6	246604.7	261733	231433.5	36109.06	53252.73	42305.69	93673.96	88124.74	251694.4	244351.2	120622.3	182976.7	184834.8
3-Sulfocatechol	74603.41	137372.5	94534.65	95538.97	73227.56	140273.6	47930.7	148937.1	68193.49	88454.43	161749.5	106446.3	108617.6	7978.168	59408.44	63303.63	66203.41	101997.2	42104.88	52641.08	61009.58	61819.06	42130.53	18551.82	6729.041	31260.43	61529.7	7709.832	86749.96	99229.06	226633.8	181613.8	222284.5	40416.53	0	45804.19	21293.29	141217.6	173067.4	170737.9	173313.3	234685.1	163074.4	55589.3	93976.97	51228.58	91222.41	48148.31	58919.02	50073.21	82219.05	103880.3	128944.6	51974.89	38747.87	0	0	0
(R)-S-Lactoylglutathione	44345.78	45250.48	48424.02	16240.94	93285.34	83374.98	89137.72	92850.12	94192.54	35699.7	37201.58	10066.08	31176.4	64670.36	73988.86	53073.04	92411.48	64464.34	33174.32	29537.68	33457.01	27807.51	35087.59	44920.43	53962.73	58436.26	31549.42	39488.93	49942.94	30410.49	40930.87	36220.81	24057.79	97170.29	54742.19	94869.88	139603.1	127405.5	33969.49	29284.62	24001.26	16649.52	39551.56	73586.47	76686.1	72299.81	79834.96	72698.87	43515.84	37892.14	13119.27	20855.85	35949.06	78264.46	52821.34	71675.7	41934.65	27400.42
Indolepyruvate	25021.64	16012.4	14455.79	16370.63	36614.13	55162.14	41741.21	28713.4	41802.47	14088.8	14882.77	14301.22	9126.315	52735.98	34634.46	38740.52	37631.44	17065.58	18443.67	13083.98	11752.65	15255.46	13888.97	39752.26	30233.89	23055.36	29926.18	58703	15137.25	14073.75	14697.75	12937.93	20273.1	57795.32	57534.8	62851.71	47122.49	52660.28	14475.88	16789.05	13461.88	15455.62	16233.88	53554.58	59578.16	42974.28	31197.11	67317.55	14266.65	18024.7	16625.97	15727.34	19697.32	52300.22	56952.04	22053.3	26290.09	34337.88
quinolinic acid	10170200	12605460	8036310	8412652	5334574	9435805	7655358	5732262	8092436	4257970	4346732	954192.2	1374206	3001847	3930247	4870724	4298822	5833994	2128687	1089782	3986237	4509736	3120084	3413629	2658442	1912580	3712388	2956841	9354571	854918.7	925801.9	1221458	4172932	8421399	12432590	7597622	5901994	10292140	2051385	10604570	598270.7	1408033	2369698	3120742	8089994	4004711	4219542	2826277	2052783	701980.2	5092728	1199063	2692156	7466616	4644319	4947420	4643924	6869088
3D-(3-5/4)-Trihydroxycyclohexane-1-2-dione	835454.7	719264.4	604059.9	607471	547392	570760.9	483609.5	742388.4	457138.4	642314.6	493224	819539.9	454491.8	524302.1	439879.9	285285.2	569639.8	471302.7	515633.2	624321.1	564689.6	712856.7	705267	543328.2	478638.2	388247.1	523328	454211.4	741855.8	829669.5	563707.9	716397.3	629105.1	494376.8	345239.9	549630.5	565067.3	557772.5	680474.2	572764.3	614250.2	645030.7	740629	513106.5	576281.2	524150.5	639365.2	596515.5	678352.2	749778.3	648758.3	740600	564758.7	480072.2	482267	387621	530997.9	254955.4
1D-myo-Inositol 1-4-bisphosphate	15660.02	110101.9	48991.11	248534.7	41045.95	44036.72	36291.94	21120.22	75127.41	75740.9	77964.04	155453.2	280421.8	29585.5	61110	74866.91	86289.44	66237.38	101015.4	102857.8	116428.6	91236.38	60629.22	65959.34	63433.27	89811.82	87861.57	49445.11	134522.1	135271.9	46074.16	215458.8	170702.2	12074.48	25830	27721.41	23211.6	43826.95	44714.57	28208.87	22701.38	42458.63	67673.88	27421.85	37878.79	22684.58	36564.82	71400.88	48374.05	184558.1	222688.9	84760.09	125621.7	40643.62	66332.52	45200.66	32557.7	17884.48
Glycerol 3-phosphate	6118484	22422140	22798420	25163800	25965270	13796350	23237620	36366700	18674470	28348390	35732130	29567880	35278020	34712210	25810000	31063010	27841670	29375810	37888430	48372940	48289520	41155420	45750280	34491550	37508650	32140670	41156480	35512660	11488060	15426030	25365170	22327400	21847700	17172130	13591010	18007180	19729070	20985930	14261690	22949900	21237040	24578830	21551140	34036070	19683780	26912980	30195130	26958820	31305400	38836670	36222620	32700530	34829010	31474140	30203520	43906800	46854740	24585750
Ethanolamine phosphate	880645.7	701144.6	775327	1006965	808411.8	689443.1	741094.7	779750.2	718915.2	529244.9	695885.5	631542.7	669132.9	684319.8	523869	399459.9	419197.1	420821.5	852308.2	576012.8	631963.7	596223.5	887311.2	718545.3	602409	575458.8	980964.5	833101.4	780024.6	524151	607704.6	793224.8	958932	494456.2	1192688	501372.8	497283.2	513725.3	713168.7	999314.2	409816.8	648157.2	717649.8	600885.1	571091.2	564424.7	674141.4	537659.4	650328.2	729903.5	1000264	534019.7	904204.2	563672	801956.8	655549.6	593654.2	1258724
Sphingosine 1-phosphate	30281.72	18694.11	18360.09	19152.55	28919.55	37386.25	21261.49	35153.06	25248.37	15674.11	16423.76	15760.36	16536.67	21350.9	15535.97	12222.45	28992.87	14707.1	32798.96	22458.81	21605.56	24547.07	19772.99	20218.83	25950.3	21261.42	24390.68	39857.46	17811.97	34161.64	14627.88	15220.16	17120.63	26065.88	32898.17	28008.26	38563.69	24297.5	34361.23	21725.22	13017	10895.53	29821.71	26537.28	23195.46	19293.32	25667.85	19831.68	37225.73	15458.94	12004.82	13879.45	21063.28	29958.27	25459.22	25649.71	21791.49	24769.08
Butanoic/Butyric acid	166029.9	300748.9	457126.1	385727.5	503181.8	247391.5	430922.7	857838.2	256919.9	272354.9	265007.7	236807.6	313275.5	503429.7	413475	401437.7	283800	350638	267963.5	236239	273160	270983.2	378216.3	351500	285739.5	306612.5	380859.7	231628.4	221393.7	207502.7	307573.9	230136.4	223376.8	416339.3	239072	289410.4	353610.9	358241.7	177616.4	304385.5	338582.8	199347.9	310734.6	356517.5	305876.9	413031.3	347082	273202.1	214623.8	233852.7	232807.5	244571.5	225275.8	248121	257517	176809.9	276561.4	245194.2
Hexanoic acid (caproate)	1319088	1116093	1700234	1594616	3319203	2630583	2626542	2556670	2001885	1426620	1784825	1368270	1479206	2499788	1854997	1864111	1436100	1865158	1846546	1631842	1814898	1770565	1922045	2179110	1897363	1367153	2133786	2214596	1664648	1258123	1539194	1350709	1539510	1977838	1847757	2563445	1790991	2122801	1262792	1353752	1283865	1152803	1512441	1974412	1686412	1755206	1582082	1958709	1121194	1788354	1305409	1236067	1578880	1775084	1648032	1240067	1385403	1434951
Heptanoic acid	1084839	1097946	1419823	1326520	1596750	1217458	1549814	1830937	1270270	1024035	1464156	1146188	1235882	1592895	1471656	1526186	1448449	1452986	1450162	1214151	1313900	1485690	1646974	1395109	1595140	1068420	1322975	1616869	1645905	1118291	1055505	979786.1	1143258	1375930	1162774	1345984	1125494	1020399	983012.3	1154224	937730.5	1031785	1320999	1216921	1188125	1562416	894021	1182206	1014872	1345274	1084640	945770.8	1081732	1312169	1096931	906962.8	1017139	977983.6
Octanoic acid (caprylate)	1696694	1370376	1343366	1521930	2080586	1701962	2308128	2224955	1776013	1151428	1579889	1093626	1166312	1653045	1564438	1656487	1700887	1780516	1723121	1305088	1563204	1834566	1815314	1690856	1470808	1373686	1784943	2134064	1931797	1300490	1183296	1053894	1033471	1423137	1189845	1564527	1043030	1269218	1369547	1204749	775299.7	877951.7	1524366	1364574	1158279	1284668	964520	1237615	1105673	1184304	1185436	1100370	1087707	1369077	1601980	895610.2	1177456	1406266
Nonanoic acid (pelargonate)	4220794	3435046	4597180	3462818	3913901	4491560	5343980	5870960	4059445	3829820	4379112	3115497	3325297	4038289	3935541	3758864	3793813	4918974	5277394	3343714	4967660	5367384	5497664	4356543	5745778	3606930	4535810	6358296	4500746	3606822	3913275	2975943	2674532	3671223	3985653	4507912	3387606	3322538	3208949	3849847	2717686	3068860	3979776	2977186	3933993	3374461	2114617	3835926	2451924	4311988	3295002	2868020	3033258	3859703	4335362	2662614	3154271	4106565
Decanoic acid (caprate)	649999.6	436539.1	652328.9	560990.2	806937.2	744711.7	753330.1	992838.5	646894.3	697278.8	606917.2	482631	368859.3	506481.8	616571.3	784831.7	672217.6	800439.8	744915.5	592414.5	890736.7	465127.2	884623.3	791700.8	904205.7	627419.4	717164.3	913016.5	832240.2	558300.1	346852.7	490413	443402.5	654786.7	502748.7	740322.2	562824.6	572645.1	355879.3	664092.1	421712.8	436659.5	567498.7	625538.9	535112.4	509160.1	354901.7	595710.5	375851.3	654094.8	500881.9	410154.4	462659	549136.2	578811.1	478448.9	625954.9	563850.2
Dodecanoic acid (lauric acid)	450065.5	389449.3	410918.5	492902.7	513260	457952.1	522023.1	628310.7	524499.9	470910	464156.2	361981.7	384742	485915.3	434437.6	470538.5	431933.5	402674.8	499236.2	465005.8	546760.6	494507.6	555891.9	481170.5	660967.1	389954.9	510629.7	652712.5	516656.6	497698.2	449332.3	390984.2	390703.2	445894.2	428746.4	457948.3	376406.2	429186.8	357761.7	378017.9	343650.6	319655.9	479298.6	455218	398619.8	379804.4	249257.7	443363.5	352207.1	413665.1	448812.6	360972	486711.2	419675.4	479588.5	331434.2	309181.1	509340.8
Tetradecanoic acid (myristic acid)	671629.6	1169190	1269296	1052825	1123830	1394618	1652525	1941168	1076104	964020.4	1003184	819450.6	961763.3	1124351	948045.7	914124.6	958060.9	1080023	1296279	884991.2	896693.1	1080541	1338435	1062946	840243.6	967998.2	1240828	1269792	1131772	930572.8	913916.9	617317.5	785396.3	1046550	1086089	990541.5	956681.6	1091475	1018964	1087008	569516.1	629615.8	1652589	1010150	772740.8	758457	720995.9	811027.5	910351.3	674792.2	729811.2	647391.1	1267853	851606.8	740664.7	651470.8	978661.5	1106958
Hexadecanoic acid (palmitic acid)	31891220	26321210	25882870	33718800	29132970	29753730	25527800	40702980	25532160	18109340	24348870	15184230	17187540	19128890	16200630	13885140	13865270	14302790	35154840	17852750	17156270	22603140	25033550	25497600	17450080	19281030	28020570	37051900	27152630	27023330	17063510	13928700	14040950	29228290	35969450	27432580	30984140	20163480	28544150	23308290	11388800	12193750	21508580	25806870	19492610	16296630	15257690	18822680	23184580	11565140	15662730	9756839	22433150	23250990	27707050	18659580	21194620	22555250
Octadecanoic acid (stearic acid)	42566360	31845810	26501610	54948000	11832160	41741650	21260440	31360250	23183740	5908068	18579010	4878052	16706370	11738440	12587710	14850100	16102740	10616240	25653450	5721092	12094710	18592250	13120330	12096560	14817640	8448315	14515790	28006650	34322540	29225060	11232520	9217489	6792090	26595980	13418230	19493530	9579137	17061630	17902900	13429060	9961811	13626780	7078034	20521320	6540052	12265760	10259420	17008710	26262590	8130066	20231410	8221952	17930410	11726780	17920670	4093785	8621645	5678248
Tetradecenoic acid (myristoleic acid)	39389.54	35890.54	34781.31	28131.66	37534.45	42108.48	32316.35	42249.71	49024.24	24710.8	36186.73	31955.35	35312.21	32762.56	28016.32	32353.02	26686.99	29132.29	39833.74	30963.38	28120.97	43544.56	52585.84	36355.96	26749.49	47741.12	47677.36	106482.1	30682.85	30051.23	37602.9	28947.98	36568.14	45596.54	54101.11	47849.46	47845.74	58174.04	40826.05	40356.38	23611.37	26107.2	61501.36	45091.61	25822.45	29051.33	36775.59	34148.99	38919.11	18801.78	34077.91	19002.84	78488.76	57087.51	52033.93	21221.51	42549	50078.79
Hexadecenoic acid (Palmitoleic acid)	4615546	2814734	3504171	2772897	3841624	5155768	4781344	6889482	4433098	2259500	3762986	3145948	2737749	3117423	4484336	2622190	2870057	3762014	4431186	4320918	3018281	4255094	4758346	3825831	1980009	5831172	5802890	5428990	2868469	3232117	2749486	1773829	2416197	3948979	4373097	4889346	5441440	5008014	4586470	4238406	1497846	1431511	5615328	4581510	2529329	2893480	3479941	2275683	3895997	1268441	1442503	1298400	5032030	6095082	3962138	3558416	4513108	2730577
Octadecenoic acid (Oleic acid)	22288150	14771020	14394240	13505850	20440490	20913460	16710950	25131650	20136000	12596770	15121980	11399500	11450260	16853190	13054330	8453667	12942030	10110950	24418870	16014200	16100180	17493590	17444570	16590160	14659110	19421060	21587750	37434090	16045420	15662340	12124590	9744394	9548577	23593600	19979900	19246830	28206860	17390190	22179870	16285670	7716540	7977120	22629300	20139670	15558660	16200460	16580560	15504240	18489340	10171240	8633790	7380784	18808960	24067370	21412490	18248060	16386960	19535680
Linoleic acid ((9Z,12Z)-Octadecadienoic acid)	19854740	14766800	14806630	18113690	21807450	16514040	13433600	20711740	20971750	10679350	15052680	9220473	12544370	14952700	14225840	7114146	12222410	6857732	31348490	15659550	16866170	15905580	27980930	17145580	14995620	15857210	22713940	36633160	20529850	15477360	11904590	9799680	8786912	32287560	34519940	17130190	28822390	14961430	21315490	16797770	7791830	10629510	16322950	15856380	14752510	15142980	16020710	14551940	16795920	9189328	9211772	6385622	16897990	20707960	23530400	15261090	20094050	25051060
a-Linolenic acid (Octadecatrienoic acid)	2585491	2502444	1995654	2407952	1852617	2060678	1869996	2514653	1673517	1718676	2347392	1571811	2070167	1810526	1995964	937214.9	1170636	1282343	3763987	2467049	1599514	2367152	3465712	2033329	1260510	1949932	2483731	1925863	1414237	1980664	1459831	1016007	1214946	2324871	2830887	1132232	2230346	1694998	2247116	2182397	1048143	1299615	2269991	1308363	1055862	1226634	1228357	692423.2	1741103	798474.9	763638.3	789539.5	1776601	2015116	1494002	1474580	1651739	1891823
Arachidonic acid (Eicosatetraenoic acid)	9351667	10354620	8573883	7974280	11147650	11208100	9805210	10813800	14500200	7436294	8801262	4803642	5305682	7945626	4703086	4836700	6137846	3779957	8615695	4842418	5518412	3709684	5630272	5804706	5609842	6212228	6631562	13497550	13378920	10860270	10870220	6887550	6934238	20874960	20295560	11878380	19460000	16358290	11742730	7611204	5485944	5760144	8185118	10838950	11002710	7725732	12594400	12040560	8238070	3645318	5811530	3615617	7613930	11293790	12031030	5043272	6249472	7765274
Stearidonic acid ((6Z,9Z,12Z,15Z)-Octadecatetraenoic acid)	254974.9	198078.6	204431.4	185756.2	164749.6	201406.8	167984.5	193899.6	126420	142196.4	140324.3	100893.4	107669.6	111852.4	127182.7	69989.56	93106.62	99354.15	181798.2	146057.2	111676.5	146194.7	194331.5	124685.3	91214.78	111996.3	176974.4	138499.3	136744.6	116782.8	86475.04	69545.41	84003.92	163717.8	309146.6	126462.2	153580.7	142529.6	155692.1	140867.8	54488.63	78796.24	167681.3	120300	67244.85	71910.34	82277.36	44953.46	105123.4	33623.48	53494.67	34785.61	121970.5	123110.2	97335.91	105062	85130.6	146636.5
Docosahexaenoic acid	11951340	8417627	7350778	7743440	8247542	7857154	6057738	8653173	8214600	5771256	7891992	5484692	5527602	6635502	4781872	2746129	2931199	3212110	11771120	4883148	5070304	6057190	8475110	6891962	5647630	6646306	7105642	18384260	8582928	10751010	9652501	6254732	6242028	13524570	12857550	8168902	9297441	9357240	10323960	6925052	6246060	4918978	6337592	9332903	5843022	6210490	6396430	7134546	7998306	4140053	4755092	3767732	6194366	7954656	7450246	3000319	4194847	5855906
Adrenic acid (7,10,13,16-Docosatetraenoic acid)	411761.3	401735.9	303982.7	328564.1	504216.7	407975.6	362681.1	567371.3	389337.1	212997.9	316973.2	218839.3	230720.8	418889.5	264360.8	208169.9	238405.8	241920.8	485433.8	216823.9	278635.8	237089.3	300315.2	340353.1	415069.8	372023.6	425337.8	1237245	289246.3	367080.2	325394.6	199513.5	171681.4	574304.6	444000.8	580575.1	523260	441928.5	417403.3	380610.8	230737.7	242176.5	440746.7	672080.9	344472.2	386102.4	485662.1	666476.2	430888.9	274251.2	166981.3	172890.4	521093.3	483228.8	539334.4	376642.4	409963.1	361188.4
Eicosapentaenoic acid	5570882	6113668	4285530	4322616	4249850	4581976	4238390	4933436	3922543	3396399	3566471	3121405	3263463	3290229	3714456	2655959	2675368	2503018	5946132	3666790	2771254	3930718	4530196	3919314	2131766	4474826	4348114	2753427	3052206	2871165	2095658	1864132	2507997	4578314	6627760	2607917	6268424	4170942	3948527	2789951	1654617	1654512	3085143	2274407	2459627	2088633	2698832	1436530	2233976	902116.2	1006640	1137285	2368328	3728295	2691694	1740661	2507609	1880734
(8Z-11Z-14Z)-Icosatrienoic acid	1535540	1267864	781544.7	1069758	1262535	1107584	768063	1180755	1118447	731440	943257.8	555562.4	511441.8	745123	460568.9	412501.2	497257.5	417756.8	1229409	663291.9	803509	677678.3	832516.3	611667.9	597231	842716.3	942124.5	3045059	1154995	1129593	961827.7	950926.8	855516.5	1549086	929470.7	1470002	1776021	1239833	1417866	989929.3	604586.9	544320.8	1072157	1464401	891805.8	710370.7	1102804	1232968	1218759	505850.8	477500.8	438188.2	1075595	1532043	1168495	604834.9	747651.6	595999
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid	1525870	1409924	1105545	1084852	1632318	1743098	1774435	2119486	1419192	994310.8	1158573	1303896	849235.1	1417055	1076193	758576.7	704092.8	841722.2	2162738	980687.4	899780.8	1185736	1662556	1642791	915848.7	1827310	2035578	3773777	1014432	1155872	888150.8	731577.2	720698.8	2153674	2171323	1440912	2283232	1467744	1262371	1017961	701558.9	539356.9	1189123	1491126	1124788	1093284	1099908	1142261	1272055	704926.5	510913.3	455296.6	1018219	1964242	1431236	858199	1332131	1220072
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	CmpdID	parent	medRt
ATP	C00002	505.9882	0.5525214
ADP	C00008	426.0219	0.5866231
GMP	C00144	362.0508	0.6126383
Cytidine	C00475	242.0792	0.6409351
dTMP	C00364	321.0438	1.751491
Thymidine	C00214	241.0811	0.6593732
UMP	C00105	323.0282	0.6027786
IMP	C00130	347.0391	0.6116475
Inosine	C00294	267.0731	0.6726437
Hypoxanthine	C00262	135.0299	0.6772085
Xanthine	C00385	151.0249	0.677124
(S)(+)-Allantoin	C02350	157.0355	0.6699471
Urate	C00366	167.0199	0.6390633
5'-Phosphoribosyl-N-formylglycinamide	C04376	313.0442	0.5842983
5-6-Dihydrothymine	C00906	127.0499	0.6470228
Pyridoxal	C00250	166.05	0.6863578
4-Pyridoxate	C00847	182.0439	0.6747677
Adenylosuccinic acid	C03794	462.0665	0.5419815
UDP-glucose	C00029	565.0473	0.5512137
ADP-D-ribose	C01882	558.0642	0.5694661
NADPH	C00005	744.0813	0.5478313
Phosphate	C00009	96.9681	0.5959761
Diphosphate	C00013	176.9347	0.599886
D-Glucose	C00031	179.0551	0.6581733
D-Glucose 6/1-phosphate	C02965	259.0223	0.582831
D-Fructose 1-6-bisphosphate	C00354	338.9883	0.5628108
D-Glyceraldehyde 3-phosphate/Glycerone phosphate	C00118	168.9893	0.5816591
2/3-Phospho-D-glycerate	C00631	184.9846	0.5601878
Phosphoenolpyruvate	C00074	166.9739	0.5538877
Pyruvate	C00022	87.00729	0.639967
Lactate	C01432	89.02285	0.617848
Maltose	C00208	341.1089	0.6583338
Maltotriose	C01835	503.1619	0.6579015
Mannitol/Sorbitol	C00392	181.0708	0.6587113
D-Ribose	C00121	149.0444	0.6578873
D-Arabitol	C01904	151.06	0.6674424
Citrate	C00158	191.0187	0.59056
2-Oxoglutarate	C00026	145.013	0.675693
2-Oxoglutaramate	C00940	144.0289	0.6097633
Succinate	C00042	117.0179	0.5721324
Fumarate	C00122	115.0021	0.5559859
Malate	C00149	133.0128	0.5627886
2-Hydroxyglutarate/Citramalate	C02630	147.0287	0.5552252
D-Glucono-1-5-lactone 6-phosphate	C01236	257.0066	0.5817876
D-Erythrose 4-phosphate	C00279	199.0005	0.5923362
Sedoheptulose 1/7-phosphate	C06222	289.0329	0.5825728
alpha-D-Ribose 1-phosphate	C00620	229.0114	0.5849059
5-Phospho-alpha-D-ribose 1-diphosphate	C00119	388.9419	0.5887631
Glutathione disulfide	C00127	611.1445	0.5582787
S-Glutathionyl-L-cysteine	C05526	425.0805	0.5945854
Ascorbate	C00072	175.0237	0.6149212
Dehydroascorbate	C05422	173.0079	0.6767029
5-L-Glutamyl-taurine	C05844	253.0497	0.5964357
3-Phosphonooxypyruvate	C03232	182.9668	0.7714855
N-Acetylneuraminate	C00270	308.0985	0.6073864
N-Glycoloyl-neuraminate	C03410	324.0934	0.5996895
alpha-D-Glucosamine 1-phosphate	C06156	258.0381	0.5957002
1-4-beta-D-Xylan	C02352	131.0336	0.6641551
UDP-N-acetyl-D-glucosamine	C00043	606.0743	0.5526907
CMP-N-acetylneuraminate	C00128	613.1407	0.5567893
4-Acetamidobutanoate	C02946	144.0654	0.6779591
trans-4-Hydroxy-L-proline	C01157	130.0497	0.6530958
Pantothenol	C00864	218.1027	0.676484
D-4--Phosphopantothenate	C03492	298.0695	0.5613847
Taurine	C00245	124.0059	0.6510724
3-Sulfino-L-alanine	C00606	152.001	0.6075173
3-Sulfocatechol	C06336	188.9854	0.6745387
(R)-S-Lactoylglutathione	C03451	378.0976	0.5816517
Indolepyruvate	C00331	202.048	0.859766
quinolinic acid	C03722	166.0166	0.644254
3D-(3-5/4)-Trihydroxycyclohexane-1-2-dione	C04287	159.0287	0.6575707
1D-myo-Inositol 1-4-bisphosphate	C01220	338.9883	0.562805
Glycerol 3-phosphate	C00093	171.0052	0.5894152
Ethanolamine phosphate	C00346	140.0107	0.623868
Sphingosine 1-phosphate	C06124	378.2398	3.094191
Butanoic/Butyric acid	C00246	87.04361	0.6813564
Hexanoic acid (caproate)	C01585	115.0751	1.765313
Heptanoic acid	C17714	129.0908	1.930075
Octanoic acid (caprylate)	C06423	143.1065	2.033666
Nonanoic acid (pelargonate)	C01601	157.1221	2.117043
Decanoic acid (caprate)	C01571	171.138	2.19632
Dodecanoic acid (lauric acid)	C02679	199.1697	2.380851
Tetradecanoic acid (myristic acid)	C06424	227.2012	2.64783
Hexadecanoic acid (palmitic acid)	C00249	255.2326	3.051839
Octadecanoic acid (stearic acid)	C01530	283.2639	3.676197
Tetradecenoic acid (myristoleic acid)	C08322	225.1855	2.419793
Hexadecenoic acid (Palmitoleic acid)	C08362	253.2169	2.689063
Octadecenoic acid (Oleic acid)	C00712	281.2482	3.095559
Linoleic acid ((9Z,12Z)-Octadecadienoic acid)	C01595	279.2326	2.746937
a-Linolenic acid (Octadecatrienoic acid)	C06427	277.217	2.525578
Arachidonic acid (Eicosatetraenoic acid)	C00219	303.2326	2.644452
Stearidonic acid ((6Z,9Z,12Z,15Z)-Octadecatetraenoic acid)	C16300	275.2014	2.387321
Docosahexaenoic acid	C06429	327.2327	2.540056
Adrenic acid (7,10,13,16-Docosatetraenoic acid)	C16527	331.2642	2.930415
Eicosapentaenoic acid	C06428	301.217	2.460961
(8Z-11Z-14Z)-Icosatrienoic acid	C03242	305.2484	2.831881
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid	C16513	329.2484	2.666279
METABOLITES_END
#END