#METABOLOMICS WORKBENCH micaelaroy_20211228_055119_mwtab.txt DATATRACK_ID:3016 STUDY_ID:ST002040 ANALYSIS_ID:AN003319 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                      	POSITIVE
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
L-alanine	91886900	167946100	141995800	82353150	124972900	207647200	146641500	137138000	133878500	117929900	116166200	88396770	103487400	111083500	192904700	129329200	126538400	99492120	237356500	113143400	89481410	111717400	103538900	337888100	111297200	120623000	74372890	75621550	159723100	80674500	136406000	113678600	127463100	102333000	104833800	133825300	136273500	92972160	80161240	103685300	79932660	68735420	136760600	103509900	108591000	109489800	117067300	100157900	108887000	117864700	75469350	104603100	104240300	97595140	81490000	64462380	78008360
L-arginine	5224878	7074574	10372250	3673500	1776062	68082770	2529922	4088345	3551114	2034945	3590675	5959888	7260442	3609485	56350000	2217322	2116374	2492905	66103260	2938643	3237131	2316905	3963578	299472700	2486941	2115313	4402466	3304327	3991648	2004574	7001790	3405548	2987272	4465271	3991461	15074200	2323770	6455044	1728221	3756965	2659935	2346686	5973970	1826145	3326304	2105536	8260702	3815971	3978656	3619292	3504774	4992808	4363076	6561648	3592583	2422425	6045036
L-asparagine	1814689	4842582	3445965	1615472	1360020	14207200	1854640	2563637	1575642	1343805	1313298	669483.4	1635939	1102993	12096460	1184765	1199805	1663869	15741930	1221782	819249.2	1205874	1574096	27954490	1154300	1387063	1128333	623714.2	1308024	1313134	1730581	1317827	1460703	1814285	1209549	1675597	1375299	1121806	2021031	1115647	1322227	1237322	1173736	1295732	2071984	867235.3	1043389	1710507	561483.4	994217.7	857159.8	540266.2	1091685	1285268	901755.6	1156252	1096262
L-aspartate	11459220	8220814	20217180	10695610	7716790	18304630	7178692	7279740	8207334	7685440	6863922	10164790	8829889	5773406	16967760	7906930	6253862	4326508	21837190	8026730	6158768	6190034	8028740	33305780	4854408	7557730	8349392	7681282	6734564	5756340	8793427	6411824	5790250	8290734	5795452	14252320	7215512	7793054	9146193	10628220	7301134	8308042	7760964	6277770	8539379	4911049	5869404	12150080	4980704	7612386	6824992	6045076	3558961	4965634	4774578	3346909	6586636
L-cysteine	1558215	12322340	4157775	2393679	4545120	30744580	2650564	2903334	4124501	1941210	4177133	2556376	2282026	3992194	20083830	2854811	3103062	13215260	17963070	3177569	3799339	2691982	4288654	35326810	2762571	2818715	2196657	3241317	5244974	1806645	5655954	6480812	5090108	3426717	4451320	4194275	3610976	2288031	2152082	3718462	3497898	2028366	6290080	2609358	4362022	4518897	6357986	7181252	5956636	3315313	4521132	4460864	5087330	4638594	5441960	2534566	3997711
L-glutamate	77927960	72364540	96647140	51188110	98285640	162486400	75152100	82593840	83724950	88951750	79025790	91600070	69128670	76937430	116383000	81988480	73349290	44174800	141813100	87101500	54780430	69933500	80190620	259421600	78713560	76463100	65317600	78107270	78011970	52397070	83032600	62132230	96905600	83528010	70087240	96714430	76905480	75896540	69965960	82266250	69050320	46161180	82311180	74341460	68194920	65424900	99634600	91739270	98020680	105363600	70917900	87877440	78037300	74971860	70929910	41031700	80212510
L-glutamine	65783680	22620440	52241540	52519800	49866860	73512460	41606480	39535180	29516420	35196100	41743620	24583410	26628150	44455420	58177140	47020300	31271930	5546666	67473400	50298510	29811720	29503140	53068830	147946100	46129660	53239240	29664630	36818520	30313090	22055060	29725750	16522550	26635590	47655590	48573690	28163980	23998970	28680570	18610930	32484050	13518060	16286310	40729420	34467290	27418320	40093570	20468970	36761020	30704680	33399100	20701730	33168940	34088960	43365390	28975660	25909780	57690100
glycine	16302090	20420630	16671940	12824320	13393330	24811180	14993930	14200830	13935190	12993820	14012600	9443112	10606050	13778500	22541810	14800700	13145530	13099050	22736430	13647520	9238613	11120120	13157120	29978330	12995110	14531500	11449280	9042840	15320400	7140392	14863340	13067810	14365660	12681480	11224580	14409150	13261520	9757877	7295028	11817020	9286737	6803924	14848920	10881830	10031300	11994770	14632540	12495430	12068210	11606390	9166125	12094960	13754670	13573210	9814771	7535454	11499600
L-histidine	7846676	14667490	11692890	6127362	6212752	43774050	6517364	6727726	6017994	6080238	6821666	4649918	5593082	6688054	30946140	5863490	3955846	6043458	48444880	4845356	4792354	4476474	5612082	85859060	5760098	5284406	6794276	3609823	5651536	2701062	7353352	5747192	6806306	5415678	7391252	13252100	5896342	5120428	2694095	5441654	3077128	3544706	8122276	3696271	4230534	4229472	9624604	4839182	5829884	3556492	5097431	4624964	6927218	7335230	4027643	2877935	7550400
L-leucine	180231800	533212700	328768700	170068200	115907100	1357599000	146449700	228954600	166032000	91172860	159352100	256103600	238552400	142613600	1199478000	123382600	124588200	216239800	1285285000	111724500	142621800	129849400	129576700	0	148339300	119584800	171923400	112501000	158057300	103549200	285487800	160351000	138102200	200508000	191510000	406957100	140020200	246525200	117065600	233421500	126171300	105270400	229476100	141086600	166341600	144919000	343031600	153125700	184216800	128893700	164062500	178082900	211386800	245253800	99676160	92553930	253230000
L-lysine	9606280	40925200	17148350	7533300	8495009	144612000	10719790	13767420	10359010	11213400	10119190	20572740	17272590	12261390	119160900	7197506	6757802	12357200	126209600	8174136	9518128	8994293	8912209	281375600	9070895	7164574	11230080	8831913	13333740	8775055	19635460	14311270	12929800	14377380	16864250	39672260	8028104	16546220	6441648	11711540	8404937	10335870	17257430	7102416	11114480	7687566	20255750	10612170	10542800	7235138	12104660	12997220	14794600	19544110	9005257	7181874	19935330
L-methionine	46288820	83943510	82432960	40679180	30055150	201961800	40176630	49496270	38375140	35649840	36509770	46572210	44328820	29818380	173103400	26605650	26704940	41001640	168373700	22381700	28722100	26598090	28839590	290380500	25204670	20038080	33424430	32407320	39775920	23982510	62389900	42609400	31676390	37564000	41846010	78365390	33237480	48903430	28814860	51580720	45310900	28460330	48850000	26426930	37941710	35393580	69479540	48553890	37621900	32215560	40338740	47611220	41914560	45976440	21679340	17044070	41634950
L-phenylalanine	7531914	20667530	10521380	4837410	5489940	71917930	6400456	7579998	6063860	4794722	4757550	8966694	8184694	6079420	57377790	4686582	4143347	7781610	63124440	3635596	4535924	4010227	5208742	159196200	4991968	4406923	8493475	3753146	6112018	3422674	9651295	5437552	7074830	7961578	7286090	18342650	5356958	10217040	3512230	8389797	3882492	3906193	9607020	4301254	5750162	4264766	11015980	5492300	5273200	4615344	5870206	6577144	8420457	8203394	4128682	3056462	9629533
L-proline	215547600	298447500	187162300	165224600	117429200	487371000	120094100	119023100	156928000	126356000	111531300	63575860	116969900	124277100	468449000	106850100	103783300	149733500	434693800	111657800	103587100	98550620	102021300	710101000	97789190	95031780	106469100	75268980	122083100	72920050	160859900	130720100	121125700	125980600	125113100	225692200	124273700	102208300	79529340	120959200	90557890	77798250	154292200	101310200	106527600	109793700	184348900	126194600	113819500	88264900	103089800	103598800	124744100	114105000	101645500	56706430	131932100
L-serine	3975059	8508308	9567926	2781886	3522406	21941380	4542962	4363288	3884555	3570536	4305591	2651603	3864795	3922278	18188770	3739057	2846690	3604579	20770790	3573113	2233685	2743523	3893148	45488630	3560911	3424740	4203054	2048045	2935265	1590808	4125433	3917403	3790888	3393281	2776964	8233314	3825542	2654959	1384039	3159784	1827050	1648951	4487954	2768903	2434142	2887289	5045846	3224819	3193498	2955897	2449195	3667520	4655230	4478486	2469748	1749718	2564347
L-threonine	12782230	28145810	24974270	11294800	10270220	66202990	13746160	11222500	11686400	11658770	15277630	12122230	13411000	9926652	48610930	9846869	9492131	10105350	59843460	11222680	8132036	8862767	9728419	106941400	8790897	7913690	13220410	12130260	15904060	8893513	14846720	12582050	9352077	13107400	11882480	21343170	12581790	12905360	7632852	13556440	10124560	8154196	13308740	7690724	8060764	7334766	15798090	11933070	12075620	10696290	8427859	12866040	12678380	13426360	7650426	4948792	14524380
L-tryptophan	19681350	51990050	24522540	11581590	14788980	140216200	15151340	14187700	15201460	13185670	14013560	9604504	13135840	15464240	114150200	13764760	12274830	17278500	133174700	11798580	8974485	9885441	11795980	262861400	14106340	11348700	14740160	11338010	10552300	9634047	12890830	8791233	17158760	21466650	17207840	22824090	14881420	9576727	9254653	10987300	8731163	9677960	17807480	11177140	12215400	12202000	17761080	10415320	10320270	8332006	7315446	9553109	17965610	15931430	12092420	8691735	21743690
L-tyrosine	33393610	70865560	52765190	26270170	26377180	195524700	22967540	23914900	26921750	25129760	23186740	41142450	32493700	22585710	167147200	17874200	17817750	27067600	148820400	18731900	22290370	21172480	26053880	239626100	21590160	15836870	38796850	18655730	27413300	17694100	42669520	26850860	27222110	27266920	33458150	57918800	21315820	39905340	19799060	37242680	24982310	18712650	38678440	19494870	27103260	15657640	57790130	26900840	25786810	19711440	27940890	29285110	32817670	38395390	17924150	10525580	29715340
L-valine	199884500	320687400	238184500	172401500	142474200	541963200	158294500	182726000	177787100	178189300	171608700	223929900	191370000	178590800	590010300	160199100	153441800	324389000	642050000	128830900	162995300	130734100	145867200	899853800	131409000	125053000	219063300	122408600	206047600	130078200	272160400	208553800	203322600	215041900	189892900	328326600	210078800	275574800	171087900	232729100	174277700	133140100	278037700	165496000	165330100	164562900	291177400	182005600	240778600	176567800	183892100	189209300	162073600	200171200	143923300	103506100	185763800
L-cystine	19193.6	271397.1	207866.8	26421.5	57070.11	1025063	30261.15	53224.11	64140.57	28472.15	35910.14	82763.34	10577.42	35937.32	498486.3	38511.29	44697.8	229598.7	260631.3	10160.71	9944.114	19718.25	46892.74	1020290	41626.1	10157.73	15594.05	21447.94	36940.89	46488.21	77680.66	117137.6	104073.3	105588.7	7044.969	130019.8	41911.73	24804.83	17587.74	25915.02	7777.902	12194.35	105181.6	22355.77	29698.12	56371.54	120701.9	52076.81	134833.2	62796.56	61588.19	111414.3	66434.96	50192.03	46378.99	41679.21	54130.87
AMP	29792560	33911420	16073350	18370030	27705440	1421934	24733050	14538630	36721680	28294830	34546610	23469000	25050930	34924940	15906760	49035920	36348920	36769460	18944880	34247580	38565770	37611280	32175900	4599272	53163330	45670160	23332590	17215950	16824600	17270760	20667770	9342681	18296570	16981780	36585200	21096650	29663040	12161440	15630520	25235290	21683400	18519900	24751860	21784630	12754090	22254360	21547640	4990254	17995990	17636890	3605543	11347420	20901670	17254150	13761830	16978420	19147520
dAMP	14995.42	82064.23	13861.95	17552.38	18588.7	8265.667	13695.77	5393.694	15024.16	29266.57	27136.13	13174.17	45300.69	31983.53	29837.44	41819.78	32910.11	52324.91	115847.3	42918.38	34558.7	71262.3	15962.45	421747.8	38674.02	41051.19	28726.4	79269.75	19268.27	26004.01	9036.76	13659.39	18719.41	24401.84	22517.6	14738.91	33285.33	32741.42	28258.75	9207.839	75089.18	53349.95	18610.32	14814.43	17726.4	52649.37	4102.177	25562.68	32999.1	17960.48	27328.81	35217.53	19776.18	34130.14	37716.86	30964.82	21195.88
Adenosine	18135930	31985140	10243420	7765508	32265190	4598522	31137270	43627210	15017210	47687350	10294450	8775824	37738690	23247550	47866880	12250250	24823110	65932720	22271450	57225480	17880950	40087790	29603600	4649790	17480590	41213310	21613310	34585810	52090120	22426260	32581250	38444750	43664840	102210700	20043690	16281150	23460020	45288130	27864670	11186220	30935860	29074760	20226590	97180390	78510550	48505780	17309090	67368100	53135150	82709480	54889510	78765890	72212580	105741700	57966160	68169610	120494000
Adenine	3070099	4752129	1949733	1929358	4719586	838403.2	4768064	5567904	3611268	5299257	3176485	5003892	4548854	4258423	4741252	4376754	4884878	6121560	3102238	6584314	4814568	6210584	3758666	1287150	4623018	6269908	3990931	11125930	5705950	9330119	6886432	4850282	4049183	8753945	7516860	3962249	3004831	10133320	5052822	4374942	5538552	12335780	3758976	8542159	12522030	5123066	3253811	13151700	5736498	8123096	13683390	9477086	6273494	9180047	5139046	6783678	10376480
Guanosine	1189201	1268164	1249341	828804.2	1472888	1741968	1759788	3679456	1361930	3951599	904588.2	1319723	757618.5	746085.8	1964634	948405.9	985479.7	2136182	1361793	2011294	877930.9	1462496	2044517	715811	1247328	941654.2	1410093	1597182	2648628	2043331	2524800	3868796	2843740	4464532	1193135	1533586	1007136	1863364	1407487	960077.6	1397316	2032069	1599459	2264774	5283762	1306501	1744399	6379122	3104096	2813608	3824415	4385716	3511906	4757286	3702813	3468331	4550708
Guanine	1041243	1906422	2877116	1226439	1205501	7148912	1253447	2061277	1342285	2263980	1244516	1749663	1286105	919051.8	6379222	738308.6	825596.4	1421417	5373888	1116884	592432.1	987905.8	1062265	9685285	685611.1	639162.3	1011656	1553434	1663097	2995860	1800360	1965162	1469228	2375971	1244125	2051789	1014975	1936989	1388805	1535735	1257014	1627470	1565980	1302010	2736723	1023714	2180066	2635008	1188291	1237950	2164445	2408501	1482203	2367785	1884767	1886979	2348198
Cytosine	266694	249437.7	335893.9	164342.5	178962.6	1148835	189965.4	343899.6	247788.5	382389.3	122084.7	506559.8	394498.4	469946.2	646999.2	412197.5	270239.8	250759	907023.9	291612.2	357141.6	282067.3	325091.7	5608280	251941.2	261389.4	628218.4	268933.9	357558.9	234339.3	472366.6	914499.9	416434.5	593469.9	245180.6	490955.5	323898.7	423573.8	264739.2	319508.4	261434.8	230569.9	343836.7	432489.7	670460.4	582833.1	592929.9	1062661	688101.1	611789.2	1116377	689973.9	552528.4	762340	668753.2	279380.6	727626.7
IMP	1550253	304572	457442.2	470085.4	3039286	8473.324	3797733	2460970	3328216	1928200	1134577	615733.2	692751.9	1350354	115525.4	3039549	3667753	730283.1	428622.2	2187381	1300267	2274983	3353333	182585.8	2967757	1646375	5068125	277083.5	1465998	342250.2	1025027	1620435	1918481	2901608	1084842	1241462	2345737	370923.8	632865.1	1484574	991996.8	512118.8	913724.3	1198796	1575096	1350015	1876332	479218.1	654364.7	945888.2	582909.1	1947234	1862666	2215928	3249845	2030369	2473612
Inosine	1343781	4191140	1147834	951034.2	5465764	5289866	5623920	9603455	2862324	8279446	1288111	2143306	1244346	1044290	3220384	1797437	3179071	2948602	3804476	5678994	1392753	4069989	6339272	2875182	5065681	783925.8	2834842	3409352	4665568	5116262	5272946	13664920	5836544	8996536	2361608	3456199	1233227	2105338	1848808	1716469	1475248	4212588	1469178	1919110	12056380	2890995	3371368	18588360	4813262	3524349	13980040	8461936	6818702	8914851	5411034	6916896	10314300
Hypoxanthine	89263180	40710440	188334800	97774180	98736940	104044800	88961340	160685300	86399740	104042400	58875250	93299160	52072200	55801850	45144560	45010740	56562430	33766620	47693050	62536930	51086450	72362820	89102770	57966740	79726580	37364020	96296140	74197700	64821970	72938970	83785260	167988100	106974700	111607800	49292360	102432600	45020450	65410880	46985120	68634010	45616190	73612200	103757600	56811600	156969600	50671640	113066000	204281000	142512600	47012980	145471500	121022600	171986900	111437500	64934760	83010620	110132800
Xanthine	14753370	6468508	20445110	21729410	12766450	8285222	8897608	10598130	12893520	8234728	10161580	12266960	7060692	9583155	5209356	7558268	6426238	7116058	3339518	5056146	11064710	8908015	14017150	2066185	8470677	5600762	11353790	11809820	9634897	9943689	13020480	12720110	14366800	10282580	7957554	15379880	7735472	10674270	10029500	12668950	8723947	11587050	15598740	7784354	14928950	10075930	13981030	19421760	18123880	8778507	13160310	17422380	21981220	11723870	8463040	12596380	6977304
Allantoate	44965.96	375817.5	59083.88	63857.64	67819.4	775454.6	58413.93	83520.43	46495.93	75228.56	98470.12	174048.9	134928.5	79747.34	377762.6	64414.19	47787.71	101912.1	252570.8	60191.76	94198.71	60595.64	64854.6	148170.2	71986.09	50068.79	59523.03	50360.22	59495.99	122933.6	102827.5	106223.1	92399.88	102951.4	81577.99	222862.9	41839.14	248271.2	59716.29	94358.66	66331.73	104035.1	90555.34	67175.13	90787.6	52991	182918.7	75343.97	61412.04	62943.14	101286.9	107380.3	66225.21	69511.36	60562.39	90991.45	74722.21
5-Hydroxyisourate	8146352	1962234	5307552	5822428	5697566	5519628	4720019	4782934	3022496	4212780	4740900	3474779	3857547	4922304	4697772	5274560	4161663	673450.1	5695940	5870404	3738966	4036321	7117718	10453260	4988056	6533970	3633231	4441582	3208014	2839533	4041317	1946112	3207918	4469450	5134102	3141916	2882059	4099219	2916122	3720046	2183005	2271599	5164376	4745574	3899349	5560040	2618061	4471360	3676871	4445792	3156692	4791049	3629823	4951658	3790202	4075991	6124484
Pyridoxal	35986.11	236607.9	22800.02	74181.49	124252.5	83262.44	43964.06	192234.3	65017.61	222149.2	139488.7	648138.1	341608	77666.77	169191.3	62986.83	140200.1	334812.9	128045.1	43423.22	195747.2	255894.7	86580.85	70882.8	130844.1	108853.2	310746.9	409841	133115.9	813988.8	203319.2	148946.4	44881.44	112165.7	322677.8	194936.4	17478.39	717364.3	425499	306788	116353.1	541473.6	105179.6	229789.5	341661.8	47413.82	223540.1	237651.8	83439.4	244467.8	341088.5	307330.6	189397.6	109287.3	73212.22	128622.8	63049.58
Nicotinamide	111500200	119390700	62952450	122494800	100599500	88789890	110274900	103815600	104636200	59472670	72332580	38920900	55671070	84609660	90021760	83976950	91487070	112680600	73937830	93174580	64803970	84070630	90784130	25387030	100548600	95201620	59218180	46359200	58248750	51119790	52975920	77858340	90522840	95874460	55247140	44422100	91405380	58818080	52185080	56190820	58680900	49035770	65758130	77438140	57414220	81716380	50813800	48434500	44687390	45782260	59477810	44122400	106186700	71259490	76960680	53607600	108887600
Nicotinic acid	517535.4	1021514	20005420	443091.6	5428376	314529	10445010	20723890	638326.6	13776890	8611407	35860800	16503780	2737583	369401.3	5429466	10332790	463750.5	1527020	526904.1	12384580	18976690	5060160	17073350	5238854	2270994	10433760	27378910	31693690	13065900	43590070	20168550	7788524	11676570	28590440	33354220	4969770	21361400	32983970	24654040	24520330	28502570	25340300	14076920	44160910	21078830	42361740	35634660	42116560	35805470	24391100	36937880	3519619	14361530	3137118	14392570	4254244
Flavin mononucleotide	34395.43	114271.6	36405.25	42657.2	70504.8	25356.43	90479.65	73771.96	64148.59	58940.62	52792.71	58942.03	48032.55	46836.03	51463.49	41756.05	66912.79	131225.6	30068.38	48266.21	58047.05	55148.08	29927.24	0	70254.45	45753	48842.81	87992.41	39900.77	66380.72	48642.86	62201.84	69828.35	64835.97	59862.08	45463.92	70345.01	56602.46	62625.39	53653.06	78651.05	83114.56	65342.56	47701.73	71881.2	48698.55	37881.82	75764.03	58660.36	38395.81	60414.4	91434.52	48145.61	49887.22	55143.95	75679.82	46549.88
NAD+	201676.2	25624.18	167865.2	402332.9	129917	37651.06	146908.8	21689.3	203033.2	80865.18	376346.3	169216.1	415830.7	228887.5	151004.2	224931.9	92605.06	60119.44	3868.325	135935.3	236886.2	85367.23	44649.19	0	40403.72	366388.5	106413.7	128173.7	88464.85	213538.9	15351.43	5591.086	0	28433.06	171825.1	40503.05	243074.7	300529.8	367502.9	232550.6	347205.8	135969.4	88203.24	160886	0	117646.5	42387.82	25176.77	0	37165.23	16918.82	0	23523.6	28827.22	62485.97	14965.2	44337.16
Glutathione	140673200	144536200	102685700	177201400	178487400	31420340	142611800	104720700	158590300	165055700	169897800	73780840	143572200	185005700	96270180	166492600	177867300	139370300	94216460	209114000	214739000	185672100	154994000	13580810	186512300	197532900	144374500	158439200	186870000	141105500	144790600	101389500	127487300	131664500	202388300	88624650	160319800	141677200	112557500	183423500	186268600	113207300	109462500	147385600	144771200	164918000	115228500	194956600	131818100	136733300	118170900	132224700	145087900	144252600	138862600	102161200	157628900
Glutathione disulfide	2826879	2128147	2442808	3017821	2555787	946419.9	3073026	3444493	2411342	4674710	2242612	1275540	1431015	2391022	1121438	2460281	2816117	1700328	640959.6	2490218	2074091	2782055	2275043	105859.4	3465526	2306283	3051887	1807886	2823639	3265211	2697990	4420996	2799629	4336916	2446332	1719934	2907361	2090376	1285724	1920194	2513968	2179434	2615442	1950240	3374141	1752000	3040542	3771721	3296199	2161976	3825989	3471058	2897960	3328749	2001687	2929246	3441330
5-Oxoproline	56737660	28737870	48570290	43230240	49422370	89370040	42507570	39940260	37297880	41691300	42735390	34548000	32214360	43964260	61813980	48780490	35754380	12025850	75710780	49088580	31582370	32273800	54128530	141566000	44662960	49915700	31598290	38236080	35394080	25469590	39150810	23934910	39357030	47526750	45543260	36191030	31570060	34938750	27729450	38732410	20398640	20370740	43626420	35784610	31392510	44530390	37384250	44464560	41582020	38569970	28363070	38129360	38569810	44631350	32600760	24980370	54060330
Cys-Gly	899083.8	1198462	613568.1	1081326	1037906	1417166	746292.5	719670.9	916522.3	938454.3	1073903	701482.8	792700.3	1067065	1523444	1026047	1143992	982234.8	853380.8	1272216	1075528	1091668	945099	141392.5	1102655	1091958	899144.1	1072992	1297645	1116247	998634.1	657546.9	821665.5	720472.1	1298451	602140.5	957354.9	1075674	789157.8	1266856	1244020	1033725	684083.2	960362.7	957191.3	782604.2	740008.8	1059554	888518.1	1017528	891239	924034.2	934950.9	783965.6	796312.3	685751.4	1097030
gamma-L-Glutamyl-L-cysteine	756679.4	3071273	1561468	415598.2	1895460	4400786	2030966	1223087	2746278	1629485	1874270	1138074	975744.8	1985135	2990731	1525007	1711512	5467824	2763251	1895977	1835380	1425379	2459806	2356636	1628910	1512498	1627047	1034696	2207732	1123174	1828573	2342055	2201544	1777210	1854825	1346639	2481501	935437	767173.8	1146514	1356495	1044552	2255601	1124647	1903220	1505305	1905924	1670099	2449800	1186865	1058565	2031415	3800595	2024143	1980498	1045123	2566993
gamma-Glutamyl-Se-methylselenocysteine	13846.67	34866.71	39291.89	51418.43	23133.84	0	49894.59	93885.62	17948.14	79563.98	17402.02	42343.69	34675.02	23011.76	3728.559	26910.24	11957.32	9410.726	0	34794.19	14996.41	18665.33	39322.91	0	33264.7	21075.41	42517.32	56657.94	22648.56	62806.07	47594.11	130161.6	31507.54	33615.31	29079.27	53923.69	6360.025	50199.46	65409	12868.99	26172.67	84696.48	38841.48	18656.46	123995	19250.5	6812.041	136023.1	31212.62	44240.86	177945.3	99329.55	32315.74	35830.6	41649.24	62903.85	16086.16
gamma-L-Glutamyl-D-alanine	469449.5	2523717	937142.2	471645.6	1133480	2404323	1525566	1929380	1192569	1675050	1163721	1504582	975087.1	816427	2604511	834671.6	1542168	2744090	2704189	884034	1035821	738544.1	939355.3	2489289	859788.7	904938.7	957153.8	676602.5	2212624	1250502	3008135	2484879	1304150	1187674	1393566	1298563	1176406	610895.9	766553.9	934464	1677046	1040815	1705108	890789.8	2002977	973165.8	1528586	1593982	1580794	1039953	1333148	2058924	808787.2	899433.1	1167817	1064014	962764.2
gamma-Glutamyl-gamma-aminobutyrate	63282.31	306513.3	211769.9	183282.2	276334.5	661949.2	259495.2	200053.5	215344.3	274984.8	253212.8	409715.8	293171	239357.8	631705.3	171859	258412.2	225491.8	348859.7	149664.4	214949	291252.2	249992.1	583324.4	197029.6	283642.6	208998.8	233010.6	161371.5	345946.7	417109	201919.6	177966.5	147246.7	283894.8	351534	201333.1	393303.3	316801.4	305004.8	199115.9	347413.6	217515.7	190438	268764.1	235794	230497.2	290641.8	240700.7	163828.4	240214.2	217944.2	162957.4	158168.7	132150.5	113028.6	119079.4
gamma-L-Glutamylputrescine	29886.16	47405.86	22378.01	44123.68	21549.36	2067219	16454.2	15329.18	19706.04	6507.365	26248.88	155113.3	88886.43	35240.84	1791215	14169.09	18678.54	35751.5	916154.8	11266.33	17218.29	18947.92	11521.88	7329984	29373.13	32030.75	29564.92	44422.82	4047.171	37132.38	33636.61	1652.597	20666.84	10069.85	38577.36	68010.62	14653.14	116563.1	17793.32	26295.27	3283.204	48728.17	77010.28	35005.78	18139.84	12509.82	39513.27	2942.094	23828.19	19906.54	17210.21	4981.816	23067.73	39863.47	3579.135	24678.42	69121.73
Dimethylglycine	9430810	12388790	5736898	9615021	7247186	8837630	6356348	7828466	7378014	3672703	5607602	5087010	3695903	7316246	10772050	5517838	4457260	6274098	5152998	4116108	3784921	3963067	6748460	5598132	4201586	4633526	5734516	3114809	3577874	2514153	7825168	4839160	5981794	5502318	4503820	10749150	5132292	7228158	3660694	4714642	4857907	3724222	11489850	4330976	4669812	5023948	6954136	4557459	5608502	3936692	2642155	3887108	7848980	4669409	2935258	2610984	3974610
Phosphoserine	856814.9	667494	936446.8	871792.7	943994	1107075	806573.2	939808.8	963286.5	1222066	1250902	1507502	1330463	720595.7	810726.8	742558.3	794006.3	594675.2	1023630	789772.8	1047864	1190314	1098011	744625.2	833491.1	914704.3	1001236	988580.6	1192159	987098	1388816	1098561	1268212	857274	797432.4	1232323	1015691	1419978	1364577	925252.8	1162775	970284.7	809072.9	1005600	1292700	788678.2	1297088	1415178	1066728	1377113	1572387	1458672	884672	1165160	1317215	791895.3	905335.2
S-Adenosyl-L-homocysteine	209050.6	501936.5	129379.5	103669.9	257036.9	289529.6	116971.8	103884.5	182352.1	184291	226058.6	164020.6	194486.4	172969.9	266939.9	124680.4	89326.79	301461.7	387988.8	244232.4	263747.5	177797.1	273813.8	0	149626.4	245227.8	231294.8	185763.8	192917.3	201041.2	183933.7	251935.3	234117.8	196697.6	179751.6	173762.9	181702.4	269689.1	101654.3	155725.5	174640.3	111233.8	184213.7	147050.5	199197.3	267703.2	195170.4	145935.1	149496.7	171687	131814.5	174501	246634.3	232971.8	207761.6	94282.84	198833
S-Adenosyl-L-methionine	147792.8	166064.3	62137.44	231895.6	182523.4	214826.2	193332	171734.2	269565.9	163228.1	170706.5	89033.57	88728.91	372903.6	193061.2	165848.8	177650	115360.2	229302.2	291962.7	129143.7	141883.6	183096.1	152773.4	305776.4	295609.4	136803.5	100860.1	99080.38	96804.52	70233.54	153173.6	176203.6	74300.65	94992.73	79213.7	197568.1	85990.12	66645.4	64495.11	62400.96	108124.4	89220.13	78075.81	52645.14	79265.37	95035.98	55154.67	84059.7	78995.9	53333.09	70999.59	235684.3	230808	189704.8	93469.41	206726.6
Ornithine	695069.9	6996890	1046399	813476.6	1104641	29000620	1034916	1390762	926647.8	1113027	1187681	3115211	1773876	1462482	12841860	920221.3	621779.9	1480761	8957219	998670.2	948862.2	961733.2	772048.9	6512966	1170514	806696.7	987115	594086.9	960105.2	1345405	2136997	1324551	1566919	1460078	1509965	4384340	906853.8	3091157	692106.9	1570598	906756.2	1275865	1729872	810716.8	1287547	848202.2	2470195	1105799	981424.3	684671.5	1297670	1384612	1432017	1200018	620131.2	693255.2	1233060
L-Citrulline	1692573	22433060	2861042	1110928	2234521	17977640	2795014	3938858	2383631	2158789	2067575	4237892	2829654	1950076	13293860	1724549	1710496	10459100	15443980	1926510	1770569	1886853	2289418	8549534	1741112	1786098	3011782	2323758	3487649	3845465	3999030	2013242	2203966	1557703	3879268	3440976	2125684	4073320	2378856	4309910	2803358	1750074	3415951	2132792	2286708	2176066	3375217	2478887	2248655	1845414	2578265	3201824	1886947	2026866	797282.8	997378.1	1009277
Argininosuccinate	202907.5	214166.4	553822.1	86074	80946.63	914167.2	139681.4	165314.6	230325.9	66907.98	95817.19	24194.03	132199.9	137094.4	479053.9	54637.53	39058.3	62452.05	1142263	50723.52	67945.01	44471.61	251204.6	1145538	96877.71	45296.53	100380.9	113166	208473.8	62453.84	318205.3	236214	185088.9	214414.2	212106.4	633101.8	83324.63	79964.82	29057.22	119360.5	38865.95	30823.55	498250.7	73734.62	168221.5	62561.76	405364.2	126882.2	172432.5	154858.7	94947.9	198445.7	352471.7	307874	77696.74	53706.67	292560.5
5-Methylthioadenosine	800130.5	771600.5	239207.2	961861.5	654376.2	405007.8	974832.6	762197.2	1179214	960523	548583.7	246733.6	453440.9	1268893	785291.3	841886	1035933	606873.7	644123.3	1224076	660739.7	516561.8	893014.8	309337.3	1441620	1235746	763459.3	393965.5	481875.1	400231	439399.1	451956.8	775727	747760.5	343780.3	310484.7	1328409	411427.8	192717.2	351313.3	537126.9	387832.8	386792.6	444042.8	277419.4	436232.7	485564.5	327318.8	621973.3	391990.7	208416	341693.3	867361.7	770667.2	829198.7	671923.5	956373
Putrescine	36068.32	270085.5	58364.03	14350.17	57783.86	462557.4	56533.23	97903.74	81323.52	136806	126020.1	153917.7	147593.1	241373.4	344539	95043.27	136670.4	264047.6	385240	220059.5	196011.1	190178.8	219674.1	349856.9	196302.5	171427.3	141512.4	170114.9	164440.9	228667.3	147150.2	208058.1	187244.1	142085.9	209619.2	160998.5	88428.12	277011.6	126806.4	168611.1	183828.2	177754.1	226637.8	209031.7	181343.7	219555.5	233692.7	211490.2	216835.9	168595.8	253663.6	166961.7	229454.3	212368.6	174004.5	187799	189844.2
Spermidine	186532	915842.7	305386.3	581182.7	277818.8	2397882	338275.5	687350.4	405303.5	716632.2	317343.6	1158370	766968.2	540557.8	1230271	230445	450417.2	455962.7	1993242	527018.3	500572.8	702575.8	714329.5	4365468	538715.9	349478.2	925771.1	544021.5	687617.6	821092.2	816740.8	1001924	651009.3	588912.6	711522.1	836210.3	669852.9	1102843	762406.1	749112	755022.4	812273.8	684028.6	692942.1	782333.7	771718.3	904217	707233.2	606152.9	769947.4	1127278	924693.2	832135.7	632038.5	1083660	516076.3	841776.2
Spermine	75701.37	34299.01	24462.85	582650.2	39668.46	62955.54	46770.22	39606.12	79076.75	27879.17	10929.66	26159.35	33441.72	24366.09	19748.25	22865.73	22210.47	33376.57	181260	12482.22	25085.58	11030.86	21650.51	176027.1	29661.15	8983.804	106893	10524.39	39405.07	39242.34	34215.27	51479.75	46208.96	41240.65	35515.46	76213.35	77574.27	52437.22	48075.44	77585.19	20327.56	22068.98	33944.02	27700.83	32153.01	31649.33	72119.27	27365.52	28006.94	52464	39562.89	61711.91	58143.02	43987.75	151919.8	18427.24	44654.82
alpha-D-Glucosamine 1-phosphate	291446.5	1274255	401185.9	300614.5	409911.1	884594.2	409744.7	592557.1	362785	387690.8	376299	476688.2	370281	310777.4	755650.1	303270.3	307669.7	1083139	490649.4	208839.2	338083.2	339083.6	500405.7	55363.98	405745.6	241361.7	550392.2	317960.7	374944	384923	459527.2	519010.3	416801.2	506866.6	373998.9	365121.2	324002.1	317243.2	287812.4	441139.4	434687.8	353110.1	449170.2	425536.1	487044.2	487376.8	635158.4	530541.7	533399.8	380460.3	533427	536210.5	576838.8	494591.5	398238.3	324497.8	508651.2
Asymmetric dimethyl arginine	913657.3	3048533	1755896	500805.6	520563	3656701	623061.2	1102981	809639.2	587572.6	715632.4	1226325	915474.2	738711.8	2867217	558375.5	443947.7	1671470	2685885	425396.5	599720.1	568908.4	924967.8	3797591	455333.5	430651.2	550841.2	623007.9	746767	686914.7	1427354	815825.3	735454	787044.5	916980.2	3384595	733691	1318956	633965.9	811226.2	619510.8	562111.1	1322033	684788.9	792616.3	643149.3	1689116	921160.5	647881.3	717794.2	716905.1	1181812	981383.2	1388445	664376.9	488565.2	913439
Carnosine	95405.18	127218.5	107441.3	137449.6	130270.1	584583.4	162251.1	153198.2	101780.5	87541.8	74530.8	87861.68	93428.48	120062.3	475512	62603.58	91588	69906.62	451642.2	60467.37	62152.58	72794.3	92552.38	1426231	83712.43	114262.1	175328.9	62765.44	59044.45	102070	90339.24	48647.39	99404.62	68757.99	110646.2	93342.84	107502.3	116831.3	69936.74	79776.61	56898.59	53063.64	150398.2	81132.59	93344.4	68965.28	154267.3	70373.49	83602.02	59379.4	69986.27	62206.56	106454.5	91880.16	64396.5	51757.14	119446.1
Phosphocreatine	1293408	13335.4	1185260	7815466	60194.09	6632.71	91385.51	17735.61	508846	1078795	1711055	7209.445	734370.2	538137.4	249406	740724.6	256629.8	160107.8	119011.6	133766.6	731203.4	149474.3	7581.897	3153.29	50105.85	215434.5	278683.7	6397.275	834343.8	202186.5	487799.1	64219.05	27781.19	27293.94	250713.5	125575.3	2856510	73492.03	361460	1349283	1510040	4953.108	495333.8	89172.15	6931.449	224929.9	348405.7	21940.73	61791.2	58705.91	6892.181	45061.12	30684.41	26081.59	126698.1	31817.44	50486.7
Creatine	1100610000	805777700	1054935000	1598518000	942195500	1175964000	823739600	898676400	971865600	601043500	597920100	515387000	637592200	717780500	1372100000	696684400	790694000	1409346000	1399216000	584285600	603429600	607969200	782710000	1145591000	670674400	823573300	1083009000	595881000	892013400	666695200	958812200	591715800	725657300	895650800	809944100	768027200	736667100	672201200	598787600	1017923000	550992700	476592600	784731100	626655700	747761000	705806500	922568100	799611200	760300100	875022800	536121600	632908400	669323000	672759600	718464700	424520900	938560800
Creatinine	3664557	4017382	5433068	5929460	4375596	4918577	3384201	4053848	3055136	3394499	3309859	3738821	5189358	3189225	4784134	2559500	3100340	4505704	4992388	3328991	2755858	3454564	3113980	5607762	2824471	2470641	4448194	3926762	3387386	5259238	3734876	2853303	3730209	2903657	4402862	3684547	3465969	5677336	2888625	7596580	4744668	3624096	3963022	3045245	3853306	3756519	3513426	3217571	3520024	3075857	2688594	3069341	3104427	3320660	2576161	2334275	3633587
N-Acetyl-L-citrulline	10273.43	209058.1	1089.149	0	11291.59	700496.2	1185.549	33494.72	0	0	0	47678.81	16161.13	18277.74	512487	0	0	39775.84	202559.6	0	3371.524	0	0	991349.9	0	0	8148.285	0	3638.137	34806.7	17470.66	0	0	0	7666.695	0	0	70699.95	10383.42	0	0	18169.7	11474.47	0	11579.22	0	0	0	0	28895.18	1544.814	0	0	0	0	0	0
N-Acetyl-L-ornithine	1697447	1056552	1764748	1641540	1513699	4340990	2022167	2171502	1871993	1355808	1352535	1780818	1402637	1519662	3475430	1537484	1566478	719697.2	2266136	994998.5	1408091	1471999	1905876	4173570	1466332	1415705	1137035	1549100	1064627	1580712	1452739	936295.1	1463502	649416.8	1701600	1787608	1623630	1743134	1544038	1388714	1673835	1637864	1524727	1533790	2103407	1570813	1768971	1424289	1570528	1078506	1402652	1144633	1681138	1535573	861923	668971.9	688792.1
Guanidinoacetate	2086667	1777497	1320486	5176722	712687.2	8858148	811499.5	785662.7	741469.6	1361427	1566890	994270	1112788	1046579	5942782	853676.3	1029882	929680.5	1334426	1400431	1176272	1381247	1003845	579477.1	841830.7	1229987	978057.4	914376.8	1305204	574135.7	1601958	1217686	904326.4	794864.9	852111	1136846	980526.2	951319.8	1069885	1353823	1017403	738710.3	1400404	889332.3	882438.8	841665.3	1138411	1452074	1635110	1486912	1345661	1469245	1016160	962728.5	896435.5	599018.7	782192.7
Pantetheine	137668.3	58601.76	123763.1	50739.17	110927.5	425889.5	62023.32	76786.45	119368.4	91779.51	111761.6	138178	99305.62	109350.1	157700.9	90359.34	88768.91	171754.8	168811.2	57161.94	120030.2	129727.4	64013.89	370231.8	74441.29	64211.55	68462.09	179764.6	127109.9	80415.41	128025.7	120541.2	104514.9	71921.11	101471.6	74108.09	97063.09	115718.4	142744.1	129188	182238.3	137124.7	100855.9	149977.8	214253.4	125592.5	204335.2	135690	139801.6	131374.2	227530.5	113145.4	103951.6	115491	95954.41	178679.9	91760.54
Pantetheine 4--phosphate	169529.4	185166.4	129790.8	66813.54	418793.8	87726.84	283688.2	338390.2	243479.5	249548.9	232936.3	180105.7	131086.6	196015.3	111827.6	241809	356281	260428.3	117008.1	206509.3	262867.7	283169.9	241632.4	32491.32	218344.8	196420.8	184753.5	424586.2	276510.5	206700.6	285064.2	262237.1	232148.2	210252.2	265451.2	188808.8	156097.6	160882.5	305442.2	243640.4	289427.2	414383.2	244716	202645.2	447188	292410.8	220548.6	677468.1	235346.2	218713.9	471533.4	262204.7	229949.2	249098.2	190242.2	263485.7	252300
Taurine	69016580	67428730	65551860	71853780	102281400	41324490	86807980	82518410	84186660	74615140	73740150	62416850	70787860	85580890	45953060	82199570	77088410	79148860	49532890	75289210	73702590	75204720	84896600	40321770	88171420	85717350	74494360	53236590	74495130	66447930	68279180	65883900	85966060	79197140	80246690	68112780	73452150	52227460	57830430	73451740	71944300	59546260	62690600	77213860	72620380	80305300	65726410	68210090	68968040	71615130	56137450	53259110	65281160	80759680	70251260	74739160	81147670
Hypotaurine	3927902	1733875	1948652	2958815	3410309	1551674	2415082	3294052	3075429	9045752	11550770	4064274	6610826	5401570	1922340	5390800	6665434	1536819	985500.5	9713813	6108858	6557912	5439440	711736.3	5431578	4208602	15846920	8762213	12123800	5328906	12537000	13765230	9000067	3328847	12132870	7600174	11170870	10789720	4519345	9334932	12401610	6519838	20324880	6299756	6257040	7635106	15580530	11663910	13479500	9067923	12006010	11838730	11521080	7051716	9601823	4628698	7540658
Indole	156987.7	479708	198596.2	108291.6	120718.7	1366638	129201.5	115477.1	130394.8	107002.8	125122.6	97975.38	107484.9	125670.9	991685.6	117466.6	97600.09	139427.2	1302997	95347.84	79987.24	76535.45	90681.59	2744530	113730.7	98187.41	134310.8	93797.24	89904.82	145403	98270.1	69867.02	136291.3	179236	159776	198047.5	105542.6	81724.69	101837.1	96298.99	82845.86	93065.81	152589.6	90444.74	105713.2	75102.21	154622	89154.23	86364.96	60166.76	0	85012.76	118720.5	133236.1	86556.73	77067.8	188805.8
Indoxyl	85787.69	181433.2	987797.5	158196	171734.8	134438.6	481528	1611146	401386.8	1046132	164191	7455702	2320541	162036.2	66528.16	195380.4	171881.3	221343.4	68817.68	290109.6	411089.4	1293816	107487.5	80711.6	320971.3	202290.6	903297.3	2364414	3525200	5966278	2367532	564010.1	394072.8	708985.1	1523887	4050797	510111.8	10400900	3388839	8089468	2685087	5245548	3198648	646833	2245082	405628.9	2601112	1624029	2441430	1638035	4891254	1803248	1702376	441977.7	133403.7	278143.2	217412.4
Kynurenine	48893.88	122939.6	24586.96	31043.57	36082.8	59238.54	49498.23	38381.92	76223.59	165594.2	178169.6	89629.65	109668	111003.7	37668.59	65708.07	89003.31	62916.26	91851.44	181566.1	287076	164244.1	91363.94	81708.37	93541.65	140917.6	255012	62615.5	176817	28631.57	382871	534689.3	206872.9	80092.5	41361.88	115898.8	153231.5	93396.21	113146.5	388674.9	199172.3	148548.5	102383.5	49353.36	80222.66	76691.19	110512.1	394738.6	225760	600416.2	489371.8	480828.8	133534.2	112421.6	156788	74404.87	84605.41
Kynurenic acid	80081.41	38688.4	161606.2	50540.03	36467.47	29380.73	74019.68	180330.5	43257.02	127954.5	122504.1	515604.1	258741.2	47397.28	35368.95	52222.03	59986.67	24322.68	96127.84	32918.26	83518.32	152844.9	64595.61	52487.21	67032.59	42323.43	174154.8	264829.5	154014.1	385068.3	313577.4	213754.6	63727.92	48092.25	178899	260394.8	51766.06	525773.1	525286.6	302050.5	255904.5	656257.6	101501.3	118387.8	194177.8	81881.46	114128.5	133207.2	117847.8	178257	424581	278447.4	82998.09	79540.66	62487.96	60074.8	37183.34
g-Oxalo-crotonate	1287698	285129.1	2748593	1762679	809764.5	742339.8	755282.8	1788006	904857.3	976859.6	851050.8	1146639	736316.8	745493.7	334883.5	579722.4	656571.2	451340.8	312683.5	606522.8	760141.4	833145.8	1144764	453842.6	778569.2	489564.3	916905	670444.7	544907.3	806885.5	846017.3	2120580	1137184	941416.2	563307.2	1152377	578799.3	904607.2	731007.3	676001.2	760783.5	910936.2	888000	697956.9	1853553	905162.2	1190176	1467010	1567216	1008817	2125076	1231868	1601205	1206102	1149422	1326965	843042.1
Serotonin	4732643	1041069	3984791	5689442	7526972	416659.9	6435278	1641409	4613454	2319368	9259989	5943840	7236764	8687401	1957888	6002154	6358184	1367540	1611002	4961284	7282562	7293654	5314328	131139.4	3759077	9176429	2736775	1382374	1383601	866731.3	4580632	2178954	3837855	3113856	1592012	4029092	6203428	4862690	5966148	4790592	5162746	3514753	7482962	6135988	4772608	4635119	5383644	4067903	5505672	4980868	3650779	3514842	4209864	1807038	3499854	3194057	1668704
sn-glycero-3-Phosphoethanolamine	649455.9	840346.7	648032.8	1259510	440034.4	714528.5	506170.4	427530.1	521558	184457.7	443870.1	342988.4	235047.3	277261.9	449883.2	435522.2	224554	308860	475123.6	252858.8	293275	377752.3	279841.2	294980.7	405331.3	422213.3	119319.7	267352.1	167915	238836.1	217590.9	191984.4	205378.2	335535.1	174070.8	234095.8	381000.2	312082.9	295283.3	352246.7	186178.7	298036.1	140478.6	221053.2	247346	224773.1	116468.6	210724.1	248016.3	644493.8	226569.6	207937.1	185312.4	265136.4	228623.4	309137.8	553460.8
Phosphoethanolamine	1270912	2144865	1097213	1588405	1363960	316250.8	1140221	1147800	1351473	1087230	1406560	366918.5	795070.6	1035076	881296.4	1115109	1316210	1583210	1458736	1550778	1101894	1118997	1339721	628167.4	1266568	1318381	1156921	685088.2	853763.2	418693.2	841026.8	1253812	1134347	1453624	1005763	968088.8	1197539	488566.2	847437.7	1210446	1040365	645182.5	1109788	1017978	875804.7	1313569	899918.8	1395487	1304917	1858992	1293193	1131313	728037.9	1001070	1370322	1005854	1609588
Sphingosine	179915.1	1903609	144818.8	134374.8	133386.5	6069846	153958.1	264517.3	139267.8	169223.9	201247.8	741046.8	432031.7	241622.1	3691282	107675.9	162076.7	1603284	2862655	188006.8	216437.7	237281.9	205474.1	10547240	210681.4	138992.4	560897.5	760243.5	107201	478358.5	220762.4	270355.7	329509.9	798150.5	446780.4	926948.8	283389.4	615556.7	428536	293809	183406.2	478994.2	227422	292516.3	506336	166544.8	367855.2	604644.7	247886.6	303849.2	454250.3	503712.8	538558.5	396621.1	305567.2	490204.3	567853.2
Acetylcholine	23760610	8005198	28054690	36778360	14159360	3372779	17374320	7595364	20658890	6503938	18581110	33364970	12714030	5736738	7046814	9016777	16489520	10179610	7321836	15470960	8955000	20868060	9882708	2905229	7816862	8254584	8958912	10426090	9418247	11619710	17648700	7991270	4805954	5798488	10930900	14998300	17745200	24831550	24041780	20172820	18904940	20683690	13426140	8976083	13481920	13665010	11938880	16120320	13268420	13057480	18001600	16021940	6273358	4354948	8941083	9057926	3014316
L-Carnitine	120626500	144165800	113365800	144074900	129182200	122989500	128536300	118194900	120696300	84475310	114933200	67819660	76286910	110657600	151314100	119846300	118408000	172240800	179521000	113447700	82631870	87082260	146145600	125698400	107870800	130186300	127544000	52123090	69471970	41051320	115950900	96959290	115390900	115434900	86732790	92031020	122813900	67629780	65800690	96983040	58862750	49972640	116440200	103670200	106365600	113573400	105694100	114735300	109162800	134500300	102094000	100661500	107993400	118797300	116294400	72383420	95697950
Malonylcarnitine	89258.85	53693.64	100417.3	57218.45	144243.7	0	180500.4	154372.7	145237.7	152857	195022.3	187505	169786.1	132273	0	101796.5	144295.3	46634.16	0	111607.6	125196	181462.3	43164.89	0	112900.8	140203.9	95606.88	154507.5	118592.9	256401.7	137957.2	111391.6	159345.5	109228.2	110437.1	117038.9	128444.8	248020.1	164992	111956.1	94403.4	183622.8	112639.1	117750.1	242189.2	168301.4	134779.6	106504.4	99700.71	221292.2	164521.9	133243.6	125891.8	70102.35	115379.2	86771.95	166960
Propanoyl-carnitine	5739794	4540872	112786200	12651020	3440848	1257941	4493272	8185846	2583972	17715410	9910639	2200423	49986050	4436116	2135701	4693928	5609396	1870134	2471437	3122354	34083560	49908570	7701028	4944458	5849516	4411276	25852130	9441099	35820340	17586310	51995660	23058980	10274010	9682060	35692430	45004050	22420680	14874160	19690010	29691210	39160620	11954500	107347000	68384390	32117950	56996650	71303020	18729690	62007980	88198630	20198630	17515490	57685180	19317630	5902446	12245230	10018100
Hydroxypropionylcarnitine	26369.51	230961.2	28138.62	14484.61	33089.82	202590.8	32564.19	34057.67	18384.43	16394.72	11553.14	38829.59	26479.97	33377.94	112544	16167.17	23456.94	122022.7	59061.95	14940.68	24946.16	21427.82	5967.243	37732.22	23174.83	17952.76	15797.32	58286.5	17606.06	46316.88	23238.19	21416.49	20779.96	20287.27	28625.21	34187.29	16344.41	34438.45	44657.4	20715.72	28417.28	45933.81	28903.31	30238.34	56538.98	27828.92	20332.63	42852.97	25444.1	21585.86	55146.3	25192.51	18738.87	20813.66	15657.28	24288.22	22562.74
Methylmalonylcarnitine	430697.8	964456.2	391655.2	2241301	359318.1	508332.9	568952.4	478135.1	822526.2	376449.8	623921.4	215701.1	293007.7	650725.8	847278.8	559507.8	375093.1	1352412	949942.2	521653.2	389426	383372.9	565770.9	336762.4	578627.2	514012.2	386987.1	255916.7	131948.5	267136.9	216059.8	438798.3	278281.9	300809.5	253420.5	271140.7	921954.5	394376.9	336680.5	193314	175538.1	349851.6	189977.8	275466.1	318994.8	271465.1	415253.9	389993.8	200435.6	415608	397600.5	216041.9	431057.4	397195.2	612794.8	290442.9	198039.8
Butyrylcarnitine	3121373	1505598	7248598	4301347	2719253	730875	2432679	2907137	1619656	4489468	7846208	9009946	13975010	5539956	1243351	5790288	5587324	2347928	2135010	3009871	21141910	13625730	7088632	727286.3	5679908	9851301	4248130	11256020	5676544	7120440	17029370	5393006	3763830	3617497	7582552	9468580	6278798	19659800	19070850	20103570	16189270	19210370	16962500	13353440	9630372	13714180	9593425	19724930	25109130	31745970	16617960	21109890	12969360	4810514	4210306	6501954	2534721
Isovalerylcarnitine	1584966	1793817	4640960	1972148	1641896	1494604	1532813	2264079	1414060	3612277	4511655	3050347	4961572	2476827	1433803	3553391	2490577	889927.9	1940835	1060452	7810694	5494010	2438702	1386510	2628968	3267272	7411790	4176119	3935508	4816268	8480868	4683346	5287410	4082579	4644566	7020576	4101127	7161006	6145670	7848918	5295596	5825130	8187054	6478872	6691286	7608894	9040715	6476702	7047540	10444550	7839736	4792435	7727938	5905484	1896217	3029942	2808791
Hydroxyisovaleroyl carnitine	68961.41	74554.05	73050.73	72841.01	58399.36	84178.71	59025.54	54466.38	49259.75	49897.41	60065.7	35635.02	44442.99	42434.79	79610.91	49967.03	51621.75	69278.12	71393.27	43790	46023.28	38848.95	55909.49	55559.76	44934.61	50348.86	69481.75	30911.78	51538.03	26533.9	61571.77	37859.62	62842.64	51170.42	48222.93	51034.11	55010.33	38797.3	37465.92	63674.25	52129.89	37882.7	80248.97	47692.75	45956.62	59652.38	69638.7	40202.03	63377.68	47049.66	51068.12	57630.83	50601.79	48559.52	46005.84	29398.75	41512.11
Methylglutarylcarnitine	97337.1	111554.6	26482.91	22006.24	97040.16	58013.68	125624	63031.86	223731.3	107820.3	167285.6	13043.67	72437.73	953658.2	17853.81	328613.2	121250.7	46733.61	66804.09	316205.8	370358.8	183678.9	160427	125369.6	432328.6	249646.6	19958.46	11967.66	49447.75	14084.21	62863.46	312608.4	806182.7	441685.2	35920.41	50860.41	424832.3	12647.31	15105.57	11557.02	16003.09	17280.5	443712.2	151489.1	48083.49	379706.7	125673.2	13376.43	176146.4	103191.6	17711.25	21070.88	555096.7	359300.8	272129.5	228853.4	207956.9
Hexanoylcarnitine	1356658	774809.5	1268420	1105326	554835.3	324116.2	444999.6	330821.5	686237.4	570860.8	1681223	746651.2	1157035	1901417	940514.8	1061357	800199.7	956526	591100	925844.4	2092181	1043915	786910.8	363529	650155.6	1849013	653675.8	682950.8	476647.8	325438.5	635166.1	375670.4	788863.7	622145.7	438445.1	578382.9	836215.3	804027.3	742173.4	722277.2	699900.6	759675.3	1833393	936198.6	404981.7	1027593	686964.8	543164.5	1764156	1474160	634693.2	1011132	2446457	601267.8	447991.3	442318.2	588139.2
Hydroxyhexanoyl carnitine	77807.98	73582.12	69124.04	59436.01	67051.31	42069.5	65914.67	77329.64	64297.75	71763.62	87403.71	90873.44	73827.3	81548.85	57344.78	92529.4	71730.17	69262.4	57951.42	73234.5	83336.31	68691.07	83800.77	36819.68	73246.32	79578.21	53038.34	72958.65	68035.59	158492.3	83322.96	72321.13	102265.8	66171.05	61255.89	65056.29	80091.38	90205.52	111616.2	83484.22	81902.16	113709.6	1031532	79392.41	77553.94	80641.44	71068.46	66899.15	82013.94	75345.54	61477.27	84082.16	46193.16	67622.56	67604.3	73567.87	76258.59
Octenoylcarnitine	71099.51	53901.05	67271.47	41302.4	10894.67	30292.66	40021.75	19732.97	27296.07	25801.95	50622.25	27172.62	44099.14	54727.36	94446.95	24796.32	22170.46	45746.36	23391.74	38503.56	52652.68	44786.86	38730.69	29949.61	33440.02	43522.2	36798	18493.28	32465.48	54866.34	34710.01	35951.22	27912.84	24066.07	26956.98	38968.03	46050.52	46207.97	38159.64	46771.3	32652.43	15168.85	89496.94	29333.62	39791.61	48254.5	39538.51	28825.87	42312	46840.38	31219.83	25326.37	55974.14	28596.23	33922.58	18684.69	42653.95
Octanoylcarnitine	362155.9	149848	140845.9	339855.5	124372.1	63005.73	105996.4	45239.91	164533.5	101993.9	300287.1	117924.2	134910.9	289459.3	199360.1	142287.3	111019.7	220149.8	76947.4	174726.7	249788.5	86244.07	102251.5	121356.1	42204.61	252320	90926.07	66878.77	62893.39	83146.31	91476.19	49093.47	59045.84	48181.23	42659.28	73080.51	175018.4	94961.19	56423.64	90312.12	62566.95	57795.76	161324	86384.95	53342.12	70008.19	72109.14	45000.5	136592.7	86454.85	32279.28	55043.02	142760.2	39543.37	44432.66	47374.78	56030.95
Hydroxyoctanoyl carnitine	314495.3	176250.5	153715.4	285998.6	117170.3	134993.9	113932	174777	171930.1	117913.9	200955.2	42050.77	80585.84	173857.8	181386.8	107363.5	121048.9	244376.2	96123.77	183758.9	182370.3	115316.4	163810.4	73280.16	143947.2	142875.4	134650	51771.41	96010.2	63213.36	68357.41	101507.2	142360	147891	83987.7	74810.95	121178.1	61104.07	57010.91	90693.02	92695.38	52189.32	130490.9	82937.23	56640.49	88032.03	63273.5	89272.41	118864.9	91362.07	103081.7	102140	217081	95056.91	108750.2	107027.3	113696.7
Decanoylcarnitine	250481.4	133989.6	57019.5	197428	96309.48	56854.14	79678.91	23153.05	119280	83068.55	149043.1	54383.96	50767.69	129069.6	135956.9	66029.12	67985.28	181970.6	52241.67	99365.16	88342.91	41010.43	55617.09	73431.67	15649.11	56135.24	50070.53	42349.99	45839.64	36127.7	56858.71	5114.357	26871.07	31685.55	35851.31	33257.3	113268.4	56941.51	35243.5	46412.45	34367.77	24717.79	96735.71	35778.61	0	43195.5	27800.28	3856.402	55029.98	53572.39	5502.413	6124.791	68666.54	15256.55	17703.38	14473.72	38032.22
Hydroxydecanoyl carnitine	129436.9	127505.8	120468.9	192065.5	51436.93	97740.23	64420.5	71676.12	87485.75	43821.24	82667.06	14663.06	32796.82	85829.43	125375.4	35728.18	45219.3	124968	51849.7	82095.71	99284.52	34515.57	59996.68	116533.6	53336	71874.35	51105.39	36048.72	40385.11	29815.57	43141.81	70486.63	78317.46	79668.12	33689.02	45983.06	73009.77	19315.67	14009.32	26136.63	38345.77	19959.07	72358.09	39032.83	30769.49	27161.23	46787.89	30947.57	53156.46	41912.09	39431.39	49518.25	113934	67308.73	41037.88	41692.27	51856.89
Hydroxyundecanoyl carnitine	9684.868	19872.63	44920.32	17401.51	5450.532	22118.4	4681.147	12492.88	3403.815	0	0	63196.62	6370.756	36496.28	35644.16	11108.96	0	16236.15	31082.41	4301.3	7845.045	7343.276	7959.643	174603.7	5482.145	4059.031	24161.37	29177.38	8477.026	26544.42	12902.79	7208.608	0	3908.508	16390.92	29133.74	5672.225	36037.32	24524.52	9154.812	24916.12	52673.29	59230.14	9302.722	11139.12	5806.726	34781.22	18313.42	58546.21	28127.43	23454.98	31817.82	20336.7	8530.782	7906.623	4364.441	4913.312
Dodecanoylcarnitine	425755.2	236438.7	122020.5	341573.2	112788.3	157451	90409.16	26201.76	143864.5	145553.1	166201.8	279856.2	138542.7	355535.8	252026.3	163524.3	117912.7	163742.2	148080.7	183517.4	181462.2	112830.8	93472.46	346576.3	62379.29	138683.7	145565.7	111047.1	111513.7	68929.53	166274.8	33571.46	85300.43	101247	89964.74	81737.47	242184.3	144811.1	97452.5	128890.6	127336.4	40714.48	386302.7	117174.5	38972.76	138359.1	207591	35226.83	302757.1	162547.5	29685.12	62048.46	136696.7	60780.7	63100.1	28592.89	129206.9
Hydroxydodecanoyl carnitine	165070.3	99606.35	51458.39	201319	64625.75	92448.95	81804.12	52801.36	88922.72	54882.1	65579.69	12392.13	33486.19	86281.77	113555.9	45585.98	60796.84	117865.3	50219.02	109048.9	71540.44	40681.49	59076.51	45409.06	39633.1	63442.14	64455.07	22397.38	45273.44	29856.12	47652.86	74268.69	44888.27	100242.7	48699.26	41034.31	74967.04	25210.83	7085.827	31217.25	26304.42	12214.67	96314.94	32108.16	28228.16	33993.14	51548.64	30239.77	34298.97	27059.9	56608.88	43281.95	108663.6	68866.61	39664.8	27529.7	67850.61
Hydroxytetradecanoyl carnitine	230898.2	117956.9	57773.05	313753.9	86012.77	100960.4	114448.8	70384.31	115257.6	56105.48	56363.52	7376.883	32794.86	96342.15	133706.5	56053.61	49681.73	88357.21	55821.91	111342.1	63771.59	28095.24	115763.6	140025.3	52481.34	76716.42	88272.59	21673.33	43663	19937.27	33210.07	99780.91	66529.34	94290.56	47172.61	41372.94	90918.66	27629.54	22818.58	18425.19	35975.16	7517.086	128328.8	40006.3	39786.57	37315.73	40283.38	41983.79	38961.21	39145.62	43124.12	35035.56	100776.7	55616.12	41134.56	29708.44	65500.41
Hexadecadienoylcarnitine	156829.6	185821.3	58399	229135	47869.37	182020.6	42693.26	9602.27	62552.77	48034.25	82413.72	190213.8	45123.39	120469.4	498453.4	56523.91	26621.4	161755.7	141102.7	75496.32	103905.8	29185.74	25732.94	448870.3	11754.76	67491.73	56477.57	39676.14	31599.37	26373.66	55457.05	8723.954	9244.687	20802.69	33422.14	90907.01	101660.9	73103.31	23745.02	55675.68	39359.3	23273.54	148982.2	43298.04	3963.446	37586.68	56680.55	6800.131	146108.4	43225.25	6995.047	23119.75	38989.24	19477.24	9858.681	9126.993	50808.38
Palmitoylcarnitine	1828432	1159096	790038	2094314	795191.8	882265.7	1068315	555622.8	1034091	955602.5	711586.2	1291668	522671.1	1259569	1128316	772886.7	791735	912180.3	1041178	987488.5	784856.2	842908.8	691635.3	1537798	664746.4	630991.4	1272968	599580.3	839555.1	411410.6	788645.2	317738.6	809156.7	919639.7	754114.5	1235474	1201369	613094.4	408444.2	857230.2	589409.5	477436.5	1473199	582193.6	388172.6	444061.9	1023360	365014.4	1155011	381493.3	422268	587164.2	1131195	646572.3	318505.4	329709	668480
Hydroxyhexadecanoyl carnitine	373633.4	203871.2	91871.23	476198.4	149308.3	166208.5	175701.8	146863.5	184123.8	113243.4	150628.9	27847.56	55072.84	168438.4	133608	105471.4	149309.2	175270.2	84957.18	186176.3	115895.1	78414.31	153918.6	92612.35	130879.4	128898	110726.3	45657.8	64345.37	28403.19	62908.73	183322.8	155162.3	198770.3	69258.69	81348.99	180229.3	34756.94	18710.09	52351.82	39507.56	27098.34	220195.5	36295.04	75021.63	46254.76	89719.81	93682.52	71028.86	37814.77	62069.53	86921.62	190636.5	149590.3	104283.6	88041.29	97196.55
Linoelaidyl carnitine	1350238	1071678	263659	921593	215204.7	1114589	317118	157185.6	273348.5	357168.8	405413.2	765813.8	303066.9	712994.3	2065320	385099.9	270040.2	1025938	751260.3	320705.5	523995.6	297353.6	188106.2	1281796	173450.5	490216.5	418497.9	331783.3	265933.8	144274	243784.4	140138.5	166851	279792.9	236479.9	891566	408586.6	216625	111774.8	505578.5	242667.1	165704.5	550152.6	312577.2	115107.4	179089.1	513162.4	191180.2	548618.7	219415.3	160577.6	292167.5	463616.8	172727.3	77676.63	133871.8	296572.4
Acetylcarnitine	231835600	84922140	97211050	166631900	82538380	34642880	96752040	63199480	126234800	118961200	127195500	32894020	53236920	128032000	65583000	111169700	104186200	111384800	115970000	128292700	121569100	110561400	115577600	77963940	117366600	116537000	158439400	28873420	107644300	62021480	107048800	70223660	102680600	100721400	73255700	57951020	144802400	64576840	89543260	133084600	105795100	54474240	101535500	109155800	72143680	82234260	123412300	94106070	131984900	94227740	82773980	134327300	120472800	128471500	119405700	91030100	94995180
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	CmpdID	parent	medRt
L-alanine	C00041	90.05476	0.660562
L-arginine	C00062	175.1187	0.6231782
L-asparagine	C00152	133.0604	0.6603607
L-aspartate	C00049	134.0446	0.6570655
L-cysteine	C00097	122.0269	0.6685501
L-glutamate	C00025	148.0602	0.6533929
L-glutamine	C00064	147.0762	0.6521953
glycine	C00037	76.03918	0.6566999
L-histidine	C00135	156.0766	0.6032485
L-leucine	C00123	132.1016	0.6922907
L-lysine	C00047	147.1126	0.6011529
L-methionine	C00073	150.0582	0.6834579
L-phenylalanine	C00079	166.086	1.484062
L-proline	C00148	116.0704	0.6764399
L-serine	C00065	106.0498	0.6499913
L-threonine	C00188	120.0654	0.6610998
L-tryptophan	C00078	205.0968	1.724813
L-tyrosine	C00082	182.0809	0.6841211
L-valine	C00183	118.086	0.6706409
L-cystine	C00491	241.0303	0.6622659
AMP	C00020	348.0694	0.6758807
dAMP	C00360	332.0753	0.6819229
Adenosine	C00212	268.1032	0.6821836
Adenine	C00147	136.0616	0.6820845
Guanosine	C00387	284.0978	0.682211
Guanine	C00242	152.0558	0.6819077
Cytosine	C00380	112.0503	0.6797312
IMP	C00130	349.0536	0.6890222
Inosine	C00294	269.0871	0.6842798
Hypoxanthine	C00262	137.0457	0.6835534
Xanthine	C00385	153.0405	0.6856052
Allantoate	C00499	177.0607	0.6133834
5-Hydroxyisourate	C11821	185.0318	0.6490813
Pyridoxal	C00250	168.0653	0.6821155
Nicotinamide	C00153	123.0551	0.6799853
Nicotinic acid	C00253	124.0391	0.7183717
Flavin mononucleotide	C00061	457.1108	1.729825
NAD+	C00003	664.1138	0.6741154
Glutathione	C00051	308.0899	0.6827813
Glutathione disulfide	C00127	613.1573	0.6840131
5-Oxoproline	C01879	130.0498	0.657424
Cys-Gly	C01419	179.048	0.6810439
gamma-L-Glutamyl-L-cysteine	C00669	251.0688	0.6840292
gamma-Glutamyl-Se-methylselenocysteine	C05695	313.0292	0.7193164
gamma-L-Glutamyl-D-alanine	C03738	219.0969	0.679885
gamma-Glutamyl-gamma-aminobutyrate	C15767	233.1126	0.6844437
gamma-L-Glutamylputrescine	C15699	218.1494	0.596289
Dimethylglycine	C01026	104.0704	0.6614783
Phosphoserine	C02532	186.016	0.6614993
S-Adenosyl-L-homocysteine	C00021	385.1275	0.6802253
S-Adenosyl-L-methionine	C00019	399.1432	0.6172488
Ornithine	C01602	133.097	0.5990998
L-Citrulline	C00327	176.1027	0.6531712
Argininosuccinate	C03406	291.1288	0.651124
5-Methylthioadenosine	C00170	298.0959	1.716574
Putrescine	C00134	89.10715	0.5976654
Spermidine	C00315	146.165	0.5948727
Spermine	C00750	203.2227	0.5934044
alpha-D-Glucosamine 1-phosphate	C06156	260.0522	0.6725456
Asymmetric dimethyl arginine	C03626	203.1496	0.6510321
Carnosine	C00386	227.1135	0.610554
Phosphocreatine	C02305	212.0424	0.7381256
Creatine	C00300	132.0766	0.6621433
Creatinine	C00791	114.066	0.6629463
N-Acetyl-L-citrulline	C15532	218.1134	0.6538088
N-Acetyl-L-ornithine	C00437	175.1075	0.6808986
Guanidinoacetate	C00581	118.061	0.6540352
Pantetheine	C00831	279.1354	1.740178
Pantetheine 4--phosphate	C01134	359.1026	1.702898
Taurine	C00245	126.0217	0.6635358
Hypotaurine	C00519	110.0268	0.6568682
Indole	C00463	118.065	1.726671
Indoxyl	C05658	134.0598	1.83817
Kynurenine	C00328	209.0916	1.471495
Kynurenic acid	C01717	190.0496	1.759854
g-Oxalo-crotonate	C03453	159.0275	0.6868103
Serotonin	C00780	177.1019	0.6853023
sn-glycero-3-Phosphoethanolamine	C01233	216.0625	0.6552488
Phosphoethanolamine	C00346	142.0263	0.6758549
Sphingosine	C00319	300.289	2.001416
Acetylcholine	C01996	146.1173	0.6653928
L-Carnitine	C00318	162.1123	0.6518653
Malonylcarnitine	HMDB0062592	248.1121	0.6803889
Propanoyl-carnitine	HMDB0062514	218.1381	0.6856229
Hydroxypropionylcarnitine	HMDB0013125	234.133	1.751881
Methylmalonylcarnitine	HMDB0013133	262.1277	0.6812167
Butyrylcarnitine	HMDB0002013	232.1536	1.724238
Isovalerylcarnitine	HMDB0000688	246.1693	1.74638
Hydroxyisovaleroyl carnitine	HMDB0062555	262.1641	1.099456
Methylglutarylcarnitine	HMDB0000552	290.1591	1.73739
Hexanoylcarnitine	HMDB0000705	260.1848	1.770917
Hydroxyhexanoyl carnitine	HMDB0061633	290.1953	1.793046
Octenoylcarnitine	HMDB0013324	286.2004	1.800467
Octanoylcarnitine	HMDB0000791	288.2161	1.824597
Hydroxyoctanoyl carnitine	HMDB0061634	304.211	1.768815
Decanoylcarnitine	HMDB0000651	316.2475	1.885024
Hydroxydecanoyl carnitine	HMDB0061636	332.2419	1.821117
Hydroxyundecanoyl carnitine	HMDB0061637	346.258	1.803124
Dodecanoylcarnitine	HMDB0002250	344.2788	1.946294
Hydroxydodecanoyl carnitine	HMDB0061638	360.2735	1.877115
Hydroxytetradecanoyl carnitine	HMDB0061640	388.3047	1.939175
Hexadecadienoylcarnitine	HMDB0013334	396.3098	1.986183
Palmitoylcarnitine	HMDB0000222	400.3413	2.076041
Hydroxyhexadecanoyl carnitine	HMDB0061642	416.3359	2.002854
Linoelaidyl carnitine	HMDB0006461	424.3409	2.035807
Acetylcarnitine	HMDB0000201	204.1227	0.682409
METABOLITES_END
#END