#METABOLOMICS WORKBENCH micaelaroy_20211228_054522_mwtab.txt DATATRACK_ID:3015 STUDY_ID:ST002039 ANALYSIS_ID:AN003317 PROJECT_ID:PR001288
VERSION             	1
CREATED_ON             	January 3, 2022, 8:05 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 (Brain)
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=AM6-1
SUBJECT_SAMPLE_FACTORS           	-	2	Treatment:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM6-2
SUBJECT_SAMPLE_FACTORS           	-	3	Treatment:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM6-3
SUBJECT_SAMPLE_FACTORS           	-	4	Treatment:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM6-4
SUBJECT_SAMPLE_FACTORS           	-	6	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM6-5
SUBJECT_SAMPLE_FACTORS           	-	7	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM6-6
SUBJECT_SAMPLE_FACTORS           	-	8	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM6-7
SUBJECT_SAMPLE_FACTORS           	-	9	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM6-8
SUBJECT_SAMPLE_FACTORS           	-	10	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM6-9
SUBJECT_SAMPLE_FACTORS           	-	11	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM6-10
SUBJECT_SAMPLE_FACTORS           	-	13	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM6-11
SUBJECT_SAMPLE_FACTORS           	-	14	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM6-12
SUBJECT_SAMPLE_FACTORS           	-	15	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM6-13
SUBJECT_SAMPLE_FACTORS           	-	16	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM6-14
SUBJECT_SAMPLE_FACTORS           	-	17	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM6-15
SUBJECT_SAMPLE_FACTORS           	-	18	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM6-16
SUBJECT_SAMPLE_FACTORS           	-	19	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM6-17
SUBJECT_SAMPLE_FACTORS           	-	20	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM6-18
SUBJECT_SAMPLE_FACTORS           	-	21	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM6-19
SUBJECT_SAMPLE_FACTORS           	-	22	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM6-20
SUBJECT_SAMPLE_FACTORS           	-	23	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM6-21
SUBJECT_SAMPLE_FACTORS           	-	24	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM6-22
SUBJECT_SAMPLE_FACTORS           	-	25	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM6-23
SUBJECT_SAMPLE_FACTORS           	-	26	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM6-24
SUBJECT_SAMPLE_FACTORS           	-	27	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM6-25
SUBJECT_SAMPLE_FACTORS           	-	28	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM6-26
SUBJECT_SAMPLE_FACTORS           	-	29	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM6-27
SUBJECT_SAMPLE_FACTORS           	-	30	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM6-28
SUBJECT_SAMPLE_FACTORS           	-	31	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM6-29
SUBJECT_SAMPLE_FACTORS           	-	32	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM6-30
SUBJECT_SAMPLE_FACTORS           	-	33	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM6-31
SUBJECT_SAMPLE_FACTORS           	-	34	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM6-32
SUBJECT_SAMPLE_FACTORS           	-	35	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM6-33
SUBJECT_SAMPLE_FACTORS           	-	36	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM6-34
SUBJECT_SAMPLE_FACTORS           	-	37	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM6-35
SUBJECT_SAMPLE_FACTORS           	-	38	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM6-36
SUBJECT_SAMPLE_FACTORS           	-	39	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM6-37
SUBJECT_SAMPLE_FACTORS           	-	40	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM6-38
SUBJECT_SAMPLE_FACTORS           	-	41	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM6-39
SUBJECT_SAMPLE_FACTORS           	-	42	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM6-40
SUBJECT_SAMPLE_FACTORS           	-	43	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM6-41
SUBJECT_SAMPLE_FACTORS           	-	44	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM6-42
SUBJECT_SAMPLE_FACTORS           	-	45	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM6-43
SUBJECT_SAMPLE_FACTORS           	-	46	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM6-44
SUBJECT_SAMPLE_FACTORS           	-	47	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM6-45
SUBJECT_SAMPLE_FACTORS           	-	48	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM6-46
SUBJECT_SAMPLE_FACTORS           	-	49	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM6-47
SUBJECT_SAMPLE_FACTORS           	-	50	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM6-48
SUBJECT_SAMPLE_FACTORS           	-	51	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM6-49
SUBJECT_SAMPLE_FACTORS           	-	52	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM6-50
SUBJECT_SAMPLE_FACTORS           	-	53	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM6-51
SUBJECT_SAMPLE_FACTORS           	-	54	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM6-52
SUBJECT_SAMPLE_FACTORS           	-	55	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM6-53
SUBJECT_SAMPLE_FACTORS           	-	56	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM6-54
SUBJECT_SAMPLE_FACTORS           	-	57	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM6-55
SUBJECT_SAMPLE_FACTORS           	-	58	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM6-56
SUBJECT_SAMPLE_FACTORS           	-	59	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM6-57
SUBJECT_SAMPLE_FACTORS           	-	60	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM6-58
#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                   	Brain
#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 (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
L-alanine	43988930	51577560	50395140	35296480	32798840	46833620	43630370	44639120	47833810	40199130	34781810	45596460	48640900	36928100	48191780	41795050	41430220	41153420	30871400	39937780	49259380	40773840	49306160	35636330	34922340	46762540	49386560	41429070	52867010	49180800	51648670	42586440	50439800	43880340	47262480	43712170	44037720	45830320	38860360	46512980	46929380	60975030	73406230	34787850	49835570	47599600	54960320	41500770	48353810	47059720	48833640	41988860	48844040	34275680	38141630	63506460	40130470	38612300
L-arginine	3344339	2474708	3357396	2993106	3033582	3159559	3443035	1939649	2489318	2829881	3411676	3180338	4295694	2722101	2653774	2164318	3373974	2652711	2817545	2856688	2785214	3707725	2663813	2169310	1833080	2301114	1706589	2956228	2380427	3654047	3335688	2106756	2052531	2757521	2463174	3511064	3080624	2567188	2838820	2772120	2806182	2646271	2081013	3869353	2092820	2876379	2674402	3526361	2708514	2336894	3417103	2978371	3473218	3321214	1824087	3187728	2988644	3433729
L-asparagine	341033.9	329156.5	530483.6	310559.3	340128.7	370721.6	311907.4	229787.5	278839.2	493301.5	267661.2	334204.4	493833.6	261555	369749.1	341171.8	315076.2	254583.6	292315	381780.7	348932.5	321653.2	350931.8	272049.6	130235.9	483358	523462.4	339605.2	546855.7	436787.4	292143.1	291979.6	231638.6	281974.8	367562.6	224222.2	323449.8	202416.8	520594.9	551565.2	471151.6	328798.7	382493.5	596989.6	301414.5	461186.5	497546.3	440049.8	426160.5	378590.8	318292.3	307615.9	285305.4	412796.9	288873.8	463915.7	307791	474316.2
L-aspartate	28742250	35543690	29218070	27718590	27432550	26021800	30484310	27833570	24277270	32823970	29093430	34175390	30432260	27267550	34142590	30394460	26057560	21591400	29458200	31388700	30046940	24892590	21414860	21438120	25868040	24708850	25461300	26247120	31247600	29029430	25733260	25586310	28325810	24307400	25567060	28208180	27169390	27488630	30296740	22484740	23303020	22916090	31704350	31967700	31367350	32557950	32099620	25857620	21729490	19106020	18720810	25634830	24435430	25497460	27563950	23646360	32861090	31922290
L-cysteine	5495594	4253438	8123842	3671537	4563940	6443444	9534243	5476330	3949382	5985400	7901198	6509138	5889710	10678890	4607202	6794442	9247579	5752722	5573517	5607182	5684052	6753014	5452703	4270830	5781886	4616436	4492336	3544048	4113747	11343820	5279342	4098043	4823574	4902686	6364486	6218842	6925748	5911610	6472392	4492340	5233326	7539874	3608948	13284440	7838286	5553138	6083646	4492540	4745088	7251792	3376370	6010208	5873674	7785384	3852185	3658364	7638524	3567736
L-glutamate	199546800	157113500	238789400	166973000	135797300	178344000	150880400	159000400	170839600	206219200	188125400	176452900	115913400	157459800	198028600	161307800	166798600	167016600	184092400	181303200	149231000	148237000	185539000	211492800	188199400	203738300	234640800	217850500	232153300	131106300	247168900	146248600	192680900	201537300	188548500	155653400	151215700	165864900	185493100	249619100	196121800	167604600	247423200	121790800	202136800	208756300	187754900	138726000	208080200	196269100	219002800	150853300	188611600	190767700	231573800	232548900	140823200	173796200
L-glutamine	140806600	137624200	141105500	108688200	119188600	137521100	128347700	153422600	144263400	126731000	116714100	143816100	117434200	113937500	147429500	150462900	133208100	142447400	132059600	142451000	156610200	142955600	137801800	136210300	119520300	162117400	148129200	238896700	158361200	128188400	148367600	127135100	121474300	132181800	138261800	207749300	134382000	115633900	130319500	124690000	154536600	164808700	132812500	197420400	133639600	163267100	156733800	251901300	172412800	166107800	150742100	151195900	141026300	120443700	161367200	212732500	130852700	150502000
glycine	5750090	3573831	5126492	5057212	12423760	9433536	5675698	4549358	4591154	4031098	6375510	12788400	17430400	14952690	3584795	13722090	5867214	6494416	5640928	9961581	4177527	11827110	4278060	4489446	4996802	4470168	4109333	4989976	4701036	17324590	4827014	4835723	6651882	5856720	4200390	7560006	10103120	6456540	12381700	4314568	4982414	6273690	4307716	20881370	5431116	4371914	7631608	3868371	4703754	4829170	3997869	6395904	5874380	6638492	4459181	5617682	9257080	12498410
L-histidine	5199702	17045590	5589390	5876366	7705718	6415624	8045960	10125610	5827374	13719420	7181184	8617125	8012994	7197446	13004420	6827260	7821392	8362126	7808330	7063784	14548540	7794452	11072380	5626398	6570300	4850806	5786186	6447182	4977772	7831446	5197514	6361764	6346872	6909974	2879943	11365210	7350030	6497950	8284600	4692137	5609282	4735060	5320569	10097570	6534746	5269386	5745904	26299030	5463316	3945471	5101996	6955068	6703690	6583188	3484653	5281978	9514819	6631010
L-leucine/isoleucine	35280090	59268270	42197320	38790820	32281240	37583750	42331710	37637580	34728930	40424560	41919680	39699650	43909820	29141100	38724600	36891440	35092260	34583180	25460750	33637320	41075840	38013290	35166510	24738130	26007340	37869450	29213040	50039130	33480650	41703550	38538260	36055680	37151430	35952950	50450880	53128360	44216200	37580860	24472110	37545120	43157410	42474600	55038340	38215400	33346420	40533920	43206240	51328720	33644670	32425420	29106060	40282590	44855600	38435530	37418590	42920830	39305300	30371840
L-lysine	6109678	7009700	5800210	5475940	6316280	5297176	6497804	4539767	5292180	5590934	6279638	6485464	6270282	4790752	6415150	5065986	5300724	5838198	5951222	5622678	5765260	6217574	5310986	5573048	4635246	5380110	4830815	6413834	4854876	5544234	5438144	4669488	5245722	5920504	4447497	6391980	5860302	5192304	5863354	4284356	6194382	5526427	5087338	4365536	4653312	4339442	6090484	8295700	4936172	3996462	5247118	4922678	6559826	6007764	3896096	6172564	6791440	5604772
L-methionine	13241680	15823200	13254300	11881470	9917836	11318460	13605840	8651767	8624627	13918620	12102200	6953162	11157450	8857527	11978140	9903204	9997173	12488980	9224895	9740580	12167310	7930742	9269727	6579272	7417160	8199712	6518446	11623780	17181370	11374060	13197480	10284990	9871931	9349679	5143134	19093210	8672167	11865380	8496979	9098082	12154200	17044510	15762370	11627970	8312838	12676840	12021100	15348720	17377550	10445330	8359162	11650420	15851730	6876666	7557356	11511260	9363012	4101396
L-phenylalanine	10588900	11691860	9619167	9005098	10978670	10641140	10474370	8812005	8123306	11644290	10591740	10923200	9587913	9905911	11343160	9423876	10355060	8452129	9281316	10446480	10073650	10543140	9678109	9923845	9504351	10471090	9387239	15767340	11738660	9815496	9036776	8493403	9300074	10343400	11183770	19381630	10475140	11322460	7716098	9505487	10811560	10551660	12985290	21731220	11083220	13021290	11069140	16124920	12555070	10749030	10320760	11344870	13374980	10639120	12430270	12474110	11612560	7113732
L-proline	33860690	72007880	32015890	32667270	24964710	31310250	34235360	31187770	30944310	38447560	29245420	31322870	41140400	23909400	36697900	26853160	30698020	29785820	28254480	26815660	34084950	24048050	32300390	23974740	22235060	27985040	33442680	38352150	33819290	35099130	33716070	33593980	31742900	27356740	38859900	32488490	33488350	32397080	19947420	34185220	27174340	33307320	44914890	28947690	33986250	34267960	39115060	37975410	29200090	30865560	28164630	32068560	26071130	33160370	28370320	37662040	28173040	15713100
L-serine	4455436	3366014	5627748	2461744	1986233	2619848	2298945	2205308	2357385	4318296	3380092	3615738	2956900	2570992	4126707	2719357	2485665	3106591	3078113	3547225	3926044	2929094	4453762	3828696	2385891	4780426	5161098	4444690	6015586	2604126	5489930	3106950	3274728	2949750	4000951	2376161	2797585	2725686	2909826	5591606	4689990	4653030	5400668	2625897	3559277	5098062	4660868	2567134	5392770	5476948	5168632	2781100	4799785	3618385	4562486	5882522	2585094	3305253
L-threonine	5170748	5017340	4744930	5969014	4272962	5168080	5548332	5324278	6144128	5524971	7642504	7192538	5640028	4073967	4630225	5153940	6518454	7173422	6179198	7043922	5537230	6007546	4617504	5135128	5131094	3662085	3929489	6311226	7028228	6568732	6269118	7405168	7993302	5653728	4804452	5811174	5681808	5784376	7595450	4335040	6009004	6640622	6168458	4124300	5537690	4940544	4945903	4653102	6003658	5575622	5597700	7674586	6334382	5584903	4238334	7661994	6186276	7030960
L-tryptophan	8025154	8702319	6439786	7009482	6939506	6342700	6819974	5937886	7195144	6731982	8142564	6513370	6356982	5083766	6554086	6121850	8317530	7711370	6674578	6636256	5558294	5862838	5211376	6735370	7769806	6050208	5948220	10305560	7495664	5079490	6782256	7741440	7640212	7396528	9708104	17156650	6817222	6986338	5730290	7149274	6544478	6866542	8273604	14852450	6855498	8227732	7787134	11982890	6479086	4487254	10400700	6666762	7859428	5637256	4646674	11525110	9233075	8141074
L-tyrosine	9064791	8613205	7639608	7190294	6431654	5471662	7005940	5264894	5898094	8727449	6987084	6142280	7049862	4329396	7326760	5206328	6176820	5478776	7702200	8987876	6832548	5350654	5456580	4991980	6902102	6424150	5144960	13516220	8456667	7070238	7359566	6245590	6068790	7195944	5121979	15410280	6523434	6722324	5454070	4399120	7383238	8968824	8636181	15571200	6341512	9355025	6276530	17241960	9333317	7909434	5073942	8325280	8892692	4745095	7337262	6052488	4992965	3549744
L-valine	28405950	44445710	29299920	28564800	25954510	28955530	32954210	29804100	27126370	30741730	30335200	29391740	33062060	19514360	30848160	27235790	24427350	26548290	24174240	19780290	29944420	27791680	25999020	20455990	24260490	25204760	23024360	26419740	25915210	25243270	27681590	25982890	25937160	28743900	37768690	35516350	29063890	32356420	20345900	26217960	31021730	29864040	35532100	22421150	26452920	27900190	29338340	33967170	24187380	24320550	23892250	27931480	29220790	26551190	26367000	32895490	32586440	19130700
Adenosine	38000130	50468840	43354480	13119660	12633910	17072990	14386320	32334340	46601300	89327060	29812150	10800750	13874370	5242548	58834160	8300120	25003710	35074740	57188270	29448880	67241950	17291850	47634540	39342080	63186760	107967300	79977360	95255320	44606620	10812280	43545070	19872470	9522663	35232840	23354290	23952920	7255446	21048060	13409040	36364580	46942240	44470560	82983170	3946401	30631850	59226920	38663710	35403120	58873340	58549750	36812050	40210050	63815550	76679330	87737430	42145610	22121140	11906140
Guanosine	5719212	4998004	7421338	6114096	5439078	7115400	8444599	5788482	4447513	7071258	6558498	5300064	6256042	5210272	5048838	6062266	6197520	5239008	6490570	7198974	5237230	4523694	5054684	4293142	6127212	5766212	4070606	4653086	4537756	5441766	5904866	6030764	6405472	7048028	4864530	6787328	7310430	7203252	5208994	4311122	5940198	4859950	4488994	6053806	7250930	4366536	4873524	3610673	4449756	5957058	4146581	6070178	5397891	4697480	4349848	4801066	8139084	5460406
Guanine	2406312	2241698	3369524	5161800	3208197	4917362	6451502	4975106	3145707	3107044	5796786	3935608	2569072	2744791	2427908	3592372	6290422	4644172	4808820	4946112	2638529	3453355	2379698	2843347	5642854	2937055	2268321	2607835	2157214	2419565	2887564	4079838	5881040	3714522	2163228	4917202	6021656	6739170	3755885	1937626	2872483	1890357	2363147	1952628	4704520	2393741	2408836	2233191	2174373	2866284	2246380	4955552	2611744	2040667	2141922	2197087	6514258	3393478
Cytidine	1317582	2204997	1032965	527147.3	609547.4	542232.8	508261.8	1194655	862385.8	2225069	761473.4	353983.7	91371.43	371469	1778296	248596	582943.3	1117065	1017988	542646.8	1337430	470762.5	1321111	1137369	969243	1292248	1652213	997449	1564347	132634.4	1797832	1335860	522567.2	1159394	1461656	619789.4	716924.2	796195.3	333549.3	1808905	930410.3	527257.2	1439038	124728	1488973	910742.8	1051571	1556390	1673729	1490704	1743296	987935.7	990748.6	1161525	1627605	1129658	709247.3	292274.7
Cytosine	413125.1	1190002	443261	417795.3	361839.1	390654.2	336698.4	762756.1	466893.3	985206.5	375141.5	108620.1	37443.24	166524.2	945746.3	87147.59	362180.6	502575.9	482777.3	463532.9	719515.3	288345.3	566755.3	719037.9	677624.7	608869.4	662775.2	663264.7	776710.7	57970.44	704271.5	438116.1	406645.8	616537.6	753252.6	278184.2	367205.5	543242.4	308238.6	852678.3	638361.9	365711.5	808767.8	24042.77	665733.9	470783	533969.4	880206.8	899195.7	1053228	703695.2	355568	652762.6	556484.2	815350	901208.8	295966.3	162059.4
Inosine	20490340	16262100	24292870	17480370	20307340	24995620	25146030	15637180	11464350	20822980	21852530	21179730	29874300	20300700	14484540	23339900	18009440	15032520	21161140	26862140	18403960	23156860	17408090	13706320	16571760	17754100	11896280	15659070	15125730	23508740	22015190	18193670	19364750	19963400	16715010	25442060	25229160	20841210	16588540	14127560	21258190	17455830	12849820	29516890	22504160	14708370	17816890	14456180	16489170	19547560	12843180	19390720	19042470	21072670	13426950	18034620	27559180	22516030
Hypoxanthine	188805100	183411500	171622800	162406400	167307100	195440600	243704200	126089100	103618100	169741700	185486700	180271500	173185500	150993600	127217700	177006100	156096400	122826900	155042900	175310000	134876700	149221700	113365200	110959100	125706600	119187600	84762520	112655900	120809200	223959000	167159500	166478900	178048400	206761600	139613900	242416300	232347300	181779000	150384700	99857980	130408400	121339700	78251500	184356000	189504800	114746300	123526000	136592100	75105080	100499000	84984640	156779600	141394400	187280200	86571060	111651500	207306600	155550000
Xanthine	2284290	2643836	1833959	1134536	1951840	1897256	2398829	1525784	1083931	2711381	1628672	2305006	1719229	1980313	1873360	1420021	1259109	1124636	1694437	1699368	2070690	1612780	1575808	1266154	966387.2	1933436	1307278	1468910	1589624	2771670	2757807	1790096	1405596	2181445	1645915	2979909	2255625	1693652	1690598	1148715	1967118	1881880	818800.2	2314137	1840978	1724127	2115992	2336300	1505972	1494873	1033816	1325426	1803916	2482408	1032232	1358848	1862096	1452736
Allantoate	2758704	3251238	2282679	1801237	1726916	1838029	2119280	2061364	2292731	2558297	2225919	2014110	2241785	1492178	3129168	1848847	1899370	2291105	2271677	1780306	2514156	2247851	2478696	2258736	2289851	2413588	2728330	2289775	2583343	1489392	2673022	1915671	1910007	2106268	2271142	2318519	1787228	1865170	1882850	2475430	2135176	1856598	3307839	1690404	2345993	2818864	1498873	2748082	2188144	1704750	2049794	1402827	2397713	2274920	2183906	2196643	2314336	1903073
5-Hydroxyisourate	17313260	20622030	16108950	13475120	14548680	18164440	16796810	18544540	17200570	14910370	15025460	17480740	17296120	15454330	17138080	18669350	15980760	15762700	17543480	16606580	17053330	17613750	17850870	14818350	15418180	18165560	17202520	24783710	18422680	16372610	16030110	15626690	16179230	16918830	18221030	31495170	17317720	17053230	14179970	15349980	17683100	20892400	19850340	26602770	17484670	20204370	20935540	30996210	17001280	17918310	17407410	17560180	15766940	17394900	19782450	25005180	19009180	15101010
5'-Phosphoribosyl-N-formylglycinamide	189459.6	80550.93	202368.5	318060.1	200129.3	246048	207336	93244.31	11900.74	336267.5	232169.9	311587.3	274403.4	269836.6	143798.5	288952.5	125262.6	147218	72617.23	210474.3	117084.6	72134.1	87476.05	185073.3	153223.6	286522	192950.1	120143	92326.25	87065.88	268002.6	112849.6	97812.4	392809.4	45175.95	186126.1	87194.88	108594.3	40107.76	289128.2	102755	226154.7	37612.79	206792.9	211430.3	149655.5	155029.9	73723.38	56992.02	129696	12939.72	167219	118621.9	385575.3	99628.82	67932.59	228858.4	121208.2
Pyridoxamine 5'-phosphate	41335.62	35141.79	27652.05	38224.66	46453	27285.03	32445.65	21130.41	33474.09	31257.02	32754.42	26770.11	40254.62	23127.63	28866.24	37291.16	56113.38	34798.95	31907.38	39824.01	38422.61	27288.33	35939.5	42878.12	52737.82	36004.77	35393.46	65314.06	58783.44	36671.74	33246.91	53168.16	58897.29	32145.62	48423.77	53828.49	50730.15	21228.12	35425.29	25680.04	40707.32	12920.14	49294.57	121317.1	45300.75	27672.94	37527.73	49091.39	29888.72	10163.87	67481.26	32501.16	44592.49	30880.72	19476.11	61581.39	41048.31	58644.98
Nicotinamide	85273740	91387300	71104460	53528790	84901400	103128200	90622550	95054310	101136400	80320660	87602580	83461880	123715500	71717060	39472080	99829120	77820500	93845100	103122300	52844840	76473210	103135400	54876740	50804860	78047450	67262360	53874710	51708240	47773460	93778220	73070760	101534200	85238460	103369400	55930240	125554000	67433320	98699490	74999530	48820400	56913680	65244760	62016490	104594200	73239460	65421180	59730960	60361760	36387830	55599690	37845530	91902550	102219600	75354790	57949720	61482930	98613860	59080050
ADP-D-ribose	546911.9	331199.9	391173.5	234398.2	838494.2	851976.5	457511.8	1062132	1290286	504354.8	687335.7	636297.8	1925650	477439.6	163329.7	1116819	698278.2	1287030	1242944	453283.7	519466.5	1716562	653447.6	454867	562137.2	406723.4	189853.1	198002.7	191400.5	600399.1	299509.6	1234719	733849.8	527613.7	117889.4	584546.2	366424.6	571367.2	844154.2	303783.6	214454.5	311436.9	522202.8	527408.6	263061.9	344260.7	121768.9	322929.9	193658.6	202229.2	282732.7	724053.1	625815.2	159270.4	437909.4	410378.2	619337.2	600828.3
Flavin mononucleotide	54199.07	62228.07	47848.48	41651.59	53590.07	50322.62	64636.73	39730.72	52695.04	42538.27	54890.86	43506.63	41530.82	35441.8	55716.64	53701.67	56636.56	41619.85	45793.97	48009.07	43248.7	45425.46	52402.91	51588.92	58043.31	35527.12	28250.92	42445.34	39689.19	48434.32	46248.62	55377.33	68266.21	64909.18	43465.28	86490.96	68407.7	56093.53	52824.1	36781.89	47826.09	33896.44	58202.75	44175.14	42307.42	22629.98	49667.56	40811.14	22323.45	32889.12	46156.94	69288.6	54543.09	59617.54	50856.14	59830	53297.14	70709.21
NADP+	65615.45	48806.36	62280.05	68633.73	57696.67	39958.77	49076.75	32746.2	42839.37	32808.63	73534.65	56271.81	14527.54	19953.12	84511.53	47570.94	75855.77	62468.44	41867.53	82804.43	57326.29	33302.59	65329.84	77417.02	60571.17	60772.28	55974.64	72224.53	92338.87	47562.53	24012.04	37802	58471.27	19493.14	88694.09	33288.81	51743	48714.14	62760.53	61344.67	73771.74	63354.08	89492.65	21743.74	69151.95	28317.23	78928.5	61470.36	94258.35	48300.26	94412.91	42941.04	43050.55	30510.65	43552.64	78262.3	32060.37	28946.41
NAD+	1315308	1440268	1552100	1370753	995800.3	888493.3	911996	763041.4	356267	881751.2	1277316	880883.5	123721.1	978550.4	1716165	913246.3	1170048	730891.5	577469.4	1137775	1204399	579630.2	1371070	1425599	1394626	1524391	1484422	1758626	1575055	904524.8	1397219	360016.7	1018299	352414.5	2193294	250167.4	1432275	815847.2	1076853	1899892	1770870	1224862	2535005	309357.1	1635966	1331549	1833709	1690622	1957503	1578775	2341467	1084509	1272804	837733	1420895	1508669	1031357	768915.8
6-Phospho-D-gluconate	2225010	3066903	1962354	1593381	1353882	1762450	1969408	2098246	2206162	2373716	2331715	1732718	1425365	1462218	2414902	1429424	1684696	1805257	2180206	1602115	2305801	1863840	1599321	1571531	1965209	2391017	1886490	2025811	1912782	1169041	2134319	1799761	1935190	2636497	2144842	1816230	1683093	1806350	1175650	1423514	1678914	1257951	2179030	850899.5	2145752	2502057	1995615	2254993	1078228	1350241	1591735	1893626	2290388	1750254	1956847	2364566	1824090	1023958
Glutathione	111178600	126472100	130000200	105787700	87686940	92110950	116114600	119299500	139023000	124810900	128248000	100020500	75486750	49223320	167759500	84724900	120483700	127150800	140921700	127229200	120396500	117013200	119090400	102374700	118389100	120104500	104237400	109119600	141792900	64891200	109148900	106464800	105248600	105373200	139687800	76056760	94611140	113260800	103159200	95356330	119877800	99036740	172289100	32833560	117559600	150928000	97236660	109742100	122583800	120636000	162036100	103078600	128651800	65146500	147566000	142941900	115676100	76555940
Cys-Gly	663635.2	825744.5	1008104	586927.9	502750.9	535671.3	769167.8	649902.9	1010197	853915.2	800238.2	680451.6	749430	406327.8	1126806	603639.2	744136	833051.9	968824.6	651338.8	850651.2	753162.2	721076.8	639712.9	730195.9	857343.2	703465.3	469928.6	891706.5	332248.7	833030.2	719637.2	672171.9	593856.1	741444.3	711415.7	528604.2	911508	709600.7	734946.7	726663.8	674743.8	1143152	447294.8	591704.2	1019092	753310	758951.6	864665.2	790227.2	911142.7	793756.3	910423.8	595562.8	1080559	714885.3	751046.5	385323
gamma-L-Glutamyl-L-cysteine	722461.8	938400.2	825809.5	1194755	521740.3	1227479	1948110	650013.1	539981.3	862331.7	1172803	816198.6	509406	676437.2	737180.6	568994.2	1156294	684345.2	871894.2	914594.4	572161.8	642332.8	418131.2	614106.5	1007952	496139.2	439005.8	522800	458199.4	460627.1	657380.6	638529.2	801520.5	1099046	644966.8	798850.4	666520.9	952271.2	575566.8	464050	463675.1	495786.4	553355.3	549922.8	1327677	527365.1	610819.9	436464.7	304946.6	403652	305219.2	674539.1	430944.5	571046.8	350874.6	476749.6	878726.7	643646.7
gamma-Glutamyl-gamma-aminobutyrate	823921.3	1041048	689577.4	1619784	2137858	1684254	2473695	1622184	1347259	784027.5	1616169	1500611	2067886	1961939	866304.5	1777130	2219046	2028438	1425562	1348784	764574.7	1543967	567580.1	1005211	1467677	859539.3	698687.1	693353.4	544418.9	1565520	720835	1144600	1068646	1616058	617520.9	1581307	1972576	2115110	1315242	631237.6	759803	695162.7	907266.2	1061107	1193324	794991.6	841485.7	991652.3	661974.1	546462.4	614432.1	1358027	895427.5	971043.6	794133.8	785087.6	2276053	1451896
gamma-L-Glutamylputrescine	31286.69	55705.02	22264.12	20037.56	110827.7	69730.41	39348.69	56658.86	33324.5	20767.03	51742.34	78164.73	126787.4	94914.66	28716.96	106072.4	54161.46	60994.06	41194.95	67223.66	23547.65	80752.15	21669.9	25461.92	65067.95	28182.2	18849.73	14977.72	22247.01	111691.7	25259.71	29654.68	36416.16	42142.88	24258.65	26346.74	72677.88	60098.36	51566.03	17432.87	34307.53	16769.98	22608.07	73435.73	39885.39	22726.9	48857.36	32864.81	15731.43	9568.925	21771.54	37025.97	46501.96	37022.96	36288.68	27709.53	103065.8	114632.8
Dimethylglycine	259719100	489083300	205445600	201244500	207784100	246263100	220012500	300813100	199455400	294594000	210163400	223358500	222957100	173347000	267179600	206357600	195612200	179672800	185967100	180544800	362277700	190179100	268317500	178193200	180372000	152211300	160468500	142470400	220235500	271550200	183970700	223764700	215223600	239233800	150686100	300702300	206128600	201031700	185202000	172072400	183508700	313593000	194170200	209530700	210600800	225362300	175454900	380903500	230884600	164691300	210459100	254055800	182476900	289099000	174642400	222025300	217836600	156246400
Phosphoserine	1886988	1417440	1613994	1537308	1250421	1682082	1364678	1327514	1534724	1514678	1595731	1530408	1187026	1461784	1265881	1672397	1251255	1432235	1321356	1333987	1219551	1544492	1188453	1341480	1904020	1433574	1807810	1487602	1995786	1314884	1704006	1284008	1768574	2219434	1350810	1263709	1360590	1858793	1516674	2100221	1519545	1376175	2327271	1130583	1476868	1370678	1236792	941843.6	1113395	1293424	1433241	1230164	1566918	1492990	1488336	1698571	1487835	904018.1
S-Adenosyl-L-homocysteine	445135.8	472046.8	551647.7	179761.5	308314.3	305249.2	422291.6	350780.1	375492.5	605291.6	376158.7	313618.3	393534.4	363102.1	444270.8	250969.1	331356.5	340926.7	365377.9	332331.1	472860.4	269532	336141.4	322544.5	246203.2	339434	248491	271830.8	348941.1	482622.8	364267.7	253440.3	382268.7	474100.6	387252.5	554753	493641.4	587307.4	433072.1	269893.3	340918.9	418140.4	294533.2	476116	519509.7	377931.3	445396.1	590171.5	699154.4	346635.7	392378.9	487572.2	433209	570597.5	476347.2	389019	574966.6	306719.1
S-Adenosyl-L-methionine	165474.3	268679.2	157151.4	120395.9	166867.5	181421.7	117812.7	142387.5	153741	147184.2	186357.6	164990.4	192921.8	135645.7	239264.9	171975.5	181354.3	215101.2	150692.1	168023.1	196927.1	165996.4	196135.2	161105.3	147763	125508.2	134399.5	129012.4	186193.4	198186.5	101579.5	141292.5	129656	126229.1	159022.5	143988.4	116576.9	151596.2	138047	131996.4	132405.2	148028.5	191685.6	178431.7	105639.3	147800	192380.9	190850.7	137943.4	106675.5	140640.8	143987.8	145680.1	99175.25	49503.53	144758.8	98516.74	128144.2
L-Citrulline	1087363	1024312	817606.1	1287979	890112.3	1445256	1375692	1323128	1300437	767697.5	1286358	1193450	1038528	991616.2	1008056	964151.3	1488802	952080.8	1220315	959677.2	743632.2	999539.8	714653.1	841127.8	1362529	563405.1	726439.3	701537.7	974417.2	727357.7	843120.9	1272812	1065266	1139401	928867.7	1134893	1448287	1408697	892971.8	920771.7	669206.9	843613	1106042	964064	987763.8	800215.2	929163.5	750426.2	740902.8	646731.7	931320.9	1130612	850182.6	787280.5	617588.8	821220	1238621	552763.3
Spermidine	877294	1246509	705407.8	591641.8	726424.6	569831.1	576706.3	505710.5	517395.8	588990.4	772263	648168.8	1201672	332736.1	891943.2	620608.8	431127.8	539846.8	761590.8	383072	413089.4	721906.8	438238.8	747650.2	452481.4	607771.5	696274.1	760612.2	664738.3	398312.3	503635.9	483069.9	598231.1	814560.5	706155.7	842815.5	673963.2	689200.9	667780.4	602565.3	731515	654854.1	947237.9	886268.8	699409.5	577612.8	725520	854077.9	611957.7	424032.5	593467.6	521853.3	783556.8	1095219	614319.7	797823.3	735081.5	248055.4
Spermine	230222.3	616534.8	170850.9	178450.8	85518.12	151659.2	153419.2	181535.7	87800.74	207738.1	161885.9	96614.21	115119.7	139163.9	333108.7	84941.21	107698.2	121144.2	208528.7	89255.02	135431.1	176337.1	128676.5	241282.3	168911.7	270682.2	325139.2	321860.3	302384.3	81394.48	182712.4	95336.2	245693.9	211203.8	258236.3	114592.1	119725.8	206496.1	155050.6	300889.2	171248.9	234242.2	338202	53636.48	346360.2	198015.2	196343.4	188214	184346.7	190219.9	225067.5	134533.9	112781.7	268703.5	271953.7	338431.9	78217.64	31701.01
Carnosine	1063907	25136850	3443502	1446373	2821823	1789491	1895980	11109400	1449066	12988800	1856423	2344751	2510642	2489450	15022110	2288921	1814762	2360116	1907954	2094459	23230850	3223234	16903970	1851623	1806610	815694	3725399	1518812	1198796	2961701	1248199	1798906	1910678	1748079	773454.7	3135722	1984606	1619761	2285858	3449780	1173154	1215486	2648368	4487758	3066277	1401656	1647189	36539970	1728499	928330	1140452	2048195	1706321	2623351	1637788	1587123	2901303	2015316
5-Guanidino-2-oxopentanoate	112131.1	280338.9	150792.5	219879.8	140536.3	191463	264559.1	177696	117763	54817.09	153728.3	215698	227866.6	121805.7	147709.4	180311	226014.2	304612.3	167912.1	231188.4	202593.6	174854	175451.4	123322.5	133541.5	164982.3	265175.7	114646.2	47958.08	168922.2	201856.9	77430.27	8844.613	83594.62	329157.5	173207.4	78252.04	202447	80103.47	272447.4	160572.9	87689.71	250254.4	192656.8	198586.5	142543.1	173205.6	192922	133818	111992.4	164368.8	175843.9	116453.6	47088.55	6597.3	164119	70062.93	177078.6
Creatinine	9135434	8723386	8157128	9283295	8242270	9989081	10634570	8612171	11118720	6899254	11353210	9363568	7647360	6941672	8243746	8128658	10504540	11274920	10413130	9281876	6846858	9387072	7393220	8313180	11516940	7277904	6553726	9677467	7793236	7404400	8048688	11316440	10590820	10884370	9099861	12432260	10706040	8712501	8717277	7745802	8324922	7086874	9039550	6508280	9644055	8778221	8929792	8355000	8289772	6162620	7649914	8472617	8421790	8291678	8628119	10154090	9412603	7806622
N-Acetylornithine	685031.3	868448.1	874201.3	880092.2	1066810	1373521	1194452	1275451	1365837	696982.8	619264.5	939791.5	600415.8	897425	1140093	1034238	1008228	922047	701352.4	675287.8	849451.7	891319.5	769146.6	999228	727074.5	1195696	893199.3	1182686	759856.5	562122.7	665632.6	538164	543867.6	1369636	638842.4	2057628	822593.4	927826.8	464160.6	713029.2	645472.1	937946.5	762992.2	1185814	1277830	1359408	1008986	1883396	790011.4	844445.5	592244.9	871414.8	935658.2	1152600	1216307	1114729	1100959	414462.2
Guanidinoacetate	802604.8	914521.5	670131.3	681781.1	1157982	861590	757932.9	524779.8	672658.7	640996.7	615554.4	1047624	976035.8	716473.6	728701.8	1099049	713604.6	600704.2	644668.6	595044.1	658583.6	890102.8	502292.2	646702.9	377049.1	516010.4	687196.8	523676.5	788602.5	1284012	641837.7	567510.3	660311.8	713022	574112.1	660926.8	1082833	626831.6	1038209	663367.9	659000.5	722233.8	562848	789571.5	496018	537065.6	723281.3	593510.8	584481.9	481248.6	509153.8	571464.2	703474.8	515387.2	359116.8	716002.2	1040405	1619446
Pantothenol	2561526	5737088	2406074	4901884	4323398	4598522	6273136	5599352	4626960	2853066	5173816	4335060	3491736	3397398	3291155	3701476	5454794	4541460	4499272	3558891	4557390	3604409	3673499	3320632	5681286	2650976	2168213	3631831	2331224	2232999	1967826	5146480	4543120	3960773	4016633	9342253	4839394	5431004	3420163	1931177	2746074	3428551	2566955	4058586	3470819	3064319	2945327	6448854	2992012	2334258	3739245	4276538	2578398	2987168	2688953	4024977	5821710	5013982
5-6-Dihydrouracil	564095.1	507655.8	444819.2	467749.6	317983.8	477655.5	778344.5	508549.9	605563.2	469732.9	559218.7	447576.8	487758.2	539450.3	415163.5	375867	529090.4	715385.9	367235.2	566971.4	426401.2	376985.1	416642.8	414011.2	656176.4	151743.3	312847.2	283696.6	335683	395465.5	238958.7	689635.8	772758.5	532073.1	527579.4	793549.5	572581.7	487517.8	370232.2	404749.8	542347.8	458330.8	451077.8	238686.4	496053.2	447598.7	327507.1	379824.8	431491.2	432797.9	308780.7	385351	462938.9	407039.5	469672	431812.3	603522.3	322503.5
Pantetheine	43483.7	60948.32	39087.21	61642.84	65907.32	60347.5	66111.45	60854.02	59430.79	52989.42	60547.44	57258.12	35405.42	32138.77	31593.49	46186.91	56177.71	45748.17	51431.23	44420.22	29894.27	55777.39	36712.47	33370.17	40174.89	29591.1	15802.05	18152.7	51413.75	55618.59	95002.44	91802.09	94379.02	60434.79	38135.69	152132.7	84754.94	97087.95	71828.77	25628.84	79986.38	35022.81	53435.88	67264.4	39599.72	34390.93	51668.5	67552.41	63477.11	33428.66	58066.39	84382.86	61038.69	40300.11	31084.17	47256.5	74188.88	32956.46
Pantetheine 4--phosphate	19600.11	21585.65	18431.91	42325.39	54842.5	56043.16	68394.95	45383.23	53845.38	28663.77	54496.51	57778.7	27996.96	35992.58	34227.98	51863.11	76071.83	48171.04	60934.75	34583.13	10173.29	42286.3	20719.56	30455.5	57080.99	8037.161	14585.96	23055.06	35514.77	44663.64	24500.39	62180.07	66661.09	44669.07	28004.75	191596.9	88011.75	91292.7	69649.49	21269.7	38971.53	20035.1	23516.29	67981.12	48103.59	14835.68	19376.54	44737.5	30215.82	30134.66	32796.71	55467.94	38485.67	31955.57	26491.68	25197.04	77049.38	46881.11
5-Hydroxyindoleacetate	174415.4	183236	154050.5	50580.67	119517.8	124584.8	66994.39	54825.97	38506.61	124249.9	68957.99	140839.4	187037.9	78076.24	122968.6	138306.1	67471.68	49957.47	66701.25	64506.28	126246.9	110795.2	91259.24	38143.01	28858.69	91455.75	99818.79	60201.22	29502.4	270292.7	73052.13	41371.69	21148.49	47294.95	113415	156842.5	119875.8	21010.87	133817.5	97387.76	132261.7	182701.3	105150.1	215112.2	62578.99	162159.5	191892.4	151748	61601.73	44521.38	162702.4	75200.97	83962.96	197055.2	51383.67	130570.3	219905.6	301071.8
Indole	75944.12	78248.98	51933.36	63712.23	68320.09	51983.16	68923.72	51796.38	56143.69	62834.86	72856.69	69270.41	58256.67	36920.31	63088.21	53739.24	78574.16	66078.59	61933.81	49212.55	49054.16	65011.52	48301.61	65643.21	68833.88	58428.18	51289.05	98273.72	67175.7	47694.82	70804.77	66404.01	55306.97	71605.35	96604.84	160610.5	59245.24	66031.7	62245.12	57747.2	61497.14	63935.88	77768.23	129614.1	55815.66	74804.68	79055.27	108651.1	45600.39	42625.16	97434.31	57305.68	70491.2	56217.89	44884.43	97099.47	94112.05	72149.81
Indole-3-acetaldehyde	68659.04	86432.66	70583.24	22895.64	61637.22	35310.34	14452.13	20642.21	14382.5	72060.84	28976.74	61786.38	96526.78	41427.18	78702.62	76222.48	29658.54	35518.03	23272.02	53500.84	76526.26	59917.68	87658.41	35514.26	12581.81	72898.51	85633.93	56649.8	45455.48	86067.69	53688.58	14285.68	12994.85	12445.31	50823.77	32296.55	43596.67	18081.34	63316.29	71097.55	143240.7	87219.87	106143.6	89333.56	48056.09	103067.8	100300.1	110058.8	111852.9	106833.6	141302.7	53510.64	82293.96	88147.66	78230.68	125020.1	56215.68	103014
Indole-3-acetate	1300117	1200955	1113588	1361856	1052249	1151581	1735581	832690	795721.8	1385250	1459429	1335468	963968.8	1026766	851365.8	1108333	1176038	952462.1	1271377	1142152	912824.7	1066483	736854	940932.2	1094921	979344.5	834963.7	1006033	820009	1168227	1353507	1332540	1312368	1446596	815153.6	1783087	1568801	1165822	1064825	810051	1056671	977996.6	756481.3	1380031	1155428	772539.3	1124793	1101228	801390.7	651812.2	551440.1	1085039	882519.9	1233795	541585.2	787744.5	1277267	971193.6
Indolepyruvate	30680.52	43210.92	38834.85	31988.44	41456.81	39926.14	41925.29	29345.96	26683.46	34569.3	41783.26	38841.67	84534.9	39351.3	35206.53	47844.42	37567.13	31905.16	25334.2	38570.66	32584.4	32456.13	24852.14	29119.85	39519.61	31509.22	14881.69	29509.53	28487.45	21090.16	45320.57	62200.92	44982.38	51503.54	39280.75	49444.66	37543.21	56388.88	36134.07	37225.17	31384.22	23016.33	25557.09	27793.12	37402.67	36130.73	38057.09	37855.95	20322.47	18448.06	20329.23	22535.3	19725.71	34249.43	22673.34	33692.84	54613.17	25725.83
Indoxyl	81976.33	177684.9	121380.1	123194.8	88639.75	144009.3	221223.9	248881.8	242141.7	93608.18	107645.9	388185.8	145454.3	77751.9	79945.68	113866.9	179069.9	240024.8	64768.89	219405.8	199456.3	170595.6	149530.8	62402.86	126011.4	174589.2	143840.6	312717.6	30840.8	271921.1	405074.6	233753.1	170856.8	151631.9	146448.5	533904.8	150482.2	231843.4	257024.4	237771.6	425700.1	209840.1	362072.2	235856.4	127360.6	251636.2	240461.3	319449.4	143867	169314.8	168228.1	217290.6	344760.1	138402.8	71683.76	79667.21	211962.1	171716
6-Hydroxykynurenic acid	70133.66	184111	31971.46	51276.08	44213.01	54030.77	46700.23	59622.32	31124.75	77639.21	48499.36	67619.94	26490.91	46108.04	59092.15	54114.06	30650.68	40274.74	23701.8	35843.8	55323.16	17891.78	23804.79	71165.36	35869.2	49530.16	12750.28	43015.71	29926.46	92859.87	60150.18	66835.7	85445.59	83163.59	44454.21	76403.5	56126.83	56061.27	33839.09	37766.74	31418.9	47276.93	25895.88	20357.11	58547.37	35576.55	59557.96	69664.69	26293.29	7655.169	17591.62	47105.17	19284.43	78242.25	31758.87	43870.69	42491.55	31604.62
Picolinic acid	2143741	2433193	2086583	2129638	2068182	1983288	2395130	1979252	2222368	1862711	2212467	2076992	1809533	1162300	2575582	1495267	1728091	2327782	2383504	1680534	1698522	1541463	1389233	2757191	2443875	1772417	2097198	1943552	2226178	2353528	1445920	1926242	2764094	2923314	2681635	1774193	1650876	2573126	2769534	2083170	1559002	2332746	2297837	1377563	2525909	2191710	2329742	2165641	1977307	1433698	1927956	1954624	1519834	2206853	1663869	3022145	1137990	2084882
L-Adrenaline	16039.52	36041.47	19226.86	35055.3	29670.09	39092.67	34714.32	49237.42	30569.24	21184.28	42706.21	28638.67	26365.38	33359.51	22275.75	25245.29	37084.39	30980.69	29354.74	23015.88	29904.94	26119.22	23381.47	23392.98	37724.91	19391.29	16600.82	6278.248	14619.82	20994.33	17614.58	39122.92	29811.65	27982.62	26448.22	52118.38	34668.59	39258.48	23634.2	17273.3	23804.95	28753.63	19934.52	27900.71	20464.21	26220.99	17500.52	50853.95	19005.67	16832.28	24395.8	38478.36	19357.1	19018.38	18966.68	27410.07	39381.17	35203.88
Serotonin	23014.93	25178.12	21369.06	7986.365	21825.27	13059.73	8088.699	7878.09	8419.987	21138.15	8924.628	21612.66	31699.48	12502.9	23570.94	28353.91	11043.5	9133.305	9901.132	17900.2	22850.03	20450.38	28238.99	10764.59	2596.33	23071.95	31975.92	17938.47	15669.45	31226.62	19543.44	6515.514	6314.528	5354.547	17828.08	14452.3	17231.07	6685.027	22801.49	25684.64	40749.82	32399.78	38612.46	25348.48	19032.25	34681.92	27553.46	36444.54	32626.21	35953.62	45506.43	18490.68	28637.66	32101.01	25373.3	42026.57	20698.41	32956.69
Sphingosine	233251.8	282462	392087.8	223077.4	135333	230388.6	303815.9	190135.1	264864.7	392017.8	254202.5	190802.4	185894.3	139396.6	301352.5	155121.9	163674.5	163251.9	308053.1	161464.5	258712.5	217200.2	298727.7	251864.5	266087	348395.8	324505.6	342437.2	303976.3	174050.4	366028.3	286545.3	184310.8	285392.6	317560.4	238420	141144.9	183429.2	148176.4	264413.5	306426.4	183868	296098.5	119713	207925.7	297378.3	237143.2	194843.1	293535.3	332115.5	389807.1	143215	222428.6	229179.5	286825.2	313818.8	135024.4	106572.7
Acetylcholine	9623559	9213632	10916920	4517698	7455500	3430769	3852616	4317764	3244270	8896911	3207875	4758542	3995540	4076135	10685010	5131300	2689053	3213555	3751953	4438608	7861256	4453356	9665735	5579158	3697191	9426806	15742470	8864429	10702740	8283466	7583960	3555633	3537660	3791963	10760270	3372960	4277990	3580092	2912274	11626880	11783850	20358630	14166500	6466128	8419223	8720401	9787185	7893692	10320650	16390380	14407840	5340756	7392182	7557492	10888080	10090090	4619148	2901545
Choline	156406700	85030540	151694800	172781300	173158300	176807500	185558800	155707600	171878800	171561100	163725900	174383700	182434400	183615200	141020500	178397700	158576000	145051600	72712730	143315600	63919710	148667600	136821800	142726100	149229000	109028900	114055600	98257660	165543300	186980900	147595600	176183600	186164500	194195200	139623600	238297300	168679400	217964000	159038700	148508800	128227600	73201800	133274300	182686600	178423300	133833900	146834400	66887420	141072400	123718500	135176400	159646700	140530200	113879300	114352800	134210000	167275800	163361200
L-Carnitine	40115890	37817520	35091460	72214420	58663950	76077620	78175340	71670450	69048460	26562240	72691760	68509770	70975660	63984670	42207540	75197950	69510790	74539690	76757840	75170900	41151480	74069180	35172140	54964930	72553160	37544640	34981710	43440280	33035050	51160950	34742960	73195980	75891750	70842380	37393380	76721260	68481340	84228520	65097580	27755820	36724630	48797300	34653170	51277280	56994800	38144430	39316350	49402660	40016580	35631560	32597250	82961080	45327440	42853290	49066160	45184630	84198480	53775860
acetyl-carnitine (acyl-C2)	41219760	55909760	58334680	101792000	82757540	110791000	133896000	93110760	97113820	47418950	116279500	94348740	76576860	85392640	64547860	70570500	101561500	100242700	115659100	114411900	49669050	96781340	37631890	74675090	115464700	58699150	51096960	85399430	45471520	78315170	45897840	105828300	101821200	92450200	52277420	127359800	82061060	141982500	76481020	38712320	60682820	66429920	63799180	77112540	94116900	60813920	50159890	77888330	45242700	52706430	53553490	120955300	68256780	59455970	66183600	60763520	116223300	73792270
propionyl-carnitine (acyl-C3)	1829692	1503436	1423034	2128881	1781707	3290518	3087422	2617680	1867781	1328018	2972923	2064814	1703096	1583231	1558115	2441292	2568400	2316176	3025159	2583502	1158841	2103899	686793.4	1420496	3158001	1496395	1032583	1297782	1294609	1756327	1175268	2322124	2225786	1853726	1191422	2893063	2646522	2856382	1527938	1255768	1375949	1438365	1431889	1530389	2148052	1384647	1171763	1032281	1505782	1823109	2066148	3123323	1502084	827438.6	1597198	1774423	2138107	1171336
butanoyl-l-carnitine (acyl-C4)	770418.1	517141.7	954521	894465.4	608650.5	724367.2	986364.2	571253.8	454901.5	316773.1	816455	930682	406607.2	511935.8	576067.6	822195.5	941169.8	879484.8	603964.3	778135.5	431108.4	770647	570108.8	729144.7	876214.8	523044.2	620201.3	618739.8	529602.9	609190.4	436486.8	567356.5	802005.9	387723.6	564014.9	818930.8	859925.7	915810.8	652841.8	475216.4	1055774	410229.3	1113116	790391.2	522778.6	525507.9	669397.9	739319.8	1024404	742459.8	1003894	796352.8	758853.7	400593.8	709478.4	809161.7	595094.5	685416.9
acyl-C4-OH	649084.4	833123.5	740576.5	617909.7	632954.6	685687.7	613502.5	712326.7	657998.2	729492	632550.8	927676	868441.1	785321.5	809193.8	537886.1	433652.2	676386	779302	718614.7	724598.7	652893.9	658089.7	837352.2	743930.6	874795.1	548795.5	513700.3	577356.3	807082.6	593498.8	506008.6	667234.7	794137.2	2456375	779435.5	510737.7	645516.2	615974.3	529680.8	755588.7	706046.2	1039486	702678.2	834927.2	819466	703521.2	553804.6	585341.2	791911.6	858934.7	806816	736944.7	645190.8	520641.5	1009023	630547.6	1168471
acyl-C4-DC	145132.1	323356.7	154005	453046.4	301740.6	318370.6	500642.5	327460.6	307948.5	47185.39	357830.8	456602.4	420383.8	412694.2	154030	339096.9	317283.3	304786	161191.1	370483.7	297841.7	242748.7	155032.5	158303.7	302956.8	105643.2	70460.61	90652.57	50537.55	624972.8	89161.01	472714.8	451702.8	334993.7	56639.57	238104.6	450359.9	533806.4	329816.2	19699.19	124114.2	218870.2	120537.9	267212.7	430333.1	152535.8	354438.8	82773.1	34704.17	113307.6	78549.26	358845.8	122257.6	168878.1	93492.71	90419.59	395202.6	111250.5
acyl-C5-OH	604472.7	620789.1	405588.5	728625.9	996181.3	1036758	1112358	795430	784492.7	330609.2	914660.1	945980.2	1043471	806427.4	664035.7	796949.5	1008883	973987.8	880209.4	779673	581620.8	1019277	371221.3	666520.6	877791.4	593118.6	476124.7	926548.2	588025.4	773035.3	590070.2	793257.7	758329.5	719559.2	905355.5	1168718	689873.7	1063615	850466.3	447345.5	642062.4	666061.6	831655.8	1410630	534455.5	627798.8	552288.7	656168.2	434808.7	453751.7	525173.6	939959.8	853872.2	598416.5	782921.8	645093.6	1243341	720659.7
hexanoyl-L-carnitine (acyl-C6)	202538.2	234310.3	260606	182518.5	199457.2	123471.5	154797.2	151774.3	154160	112629.7	108821.5	115791.1	157332.9	111241.9	233343.9	200793	186449.4	172870.6	157135	108657.3	151176.3	141837.9	180043.5	189575.6	218657.3	137528.8	172747.7	182525.3	171356.3	125399.9	180521.4	158448	197459.5	195215.9	202615.7	151508	93707.98	157158.3	143857	148743.1	314961.1	99530.88	280647	131637.8	178198.4	209530.1	179134.7	156019	287719.3	245060	303474.1	172208.1	188064	161086.2	196536.4	284323	205482.2	125255.5
L-octanoylcarnitine (acyl-C8)	68262.94	93605.69	76376.85	61398.14	91272.12	71346.59	71405.77	60146.05	67708.9	53943.39	56658.78	55147.25	83526.62	45730.83	47794.5	79530.52	85149.98	74338.87	68870.45	51863.26	48710.24	56882.61	83683.59	65917.41	91173.71	67177.72	58308.53	67548.51	64308.91	47779.93	88018.98	74956.18	84122.53	81697.76	77022.01	63556.44	37385.41	84331.19	49161.82	65334.61	81577.88	51296.57	83490.51	44291.39	74856.44	76696.68	84539.54	75808.58	63539.06	69856.96	82719.55	62407.83	67954.31	72417.1	52676.17	81587.16	89815.54	42341.77
O-Decenoyl-L-carnitine (acyl-C10:1)	28154.98	38543.24	4596.733	17614.25	13752.04	7530.041	18190.25	7640.812	5666.462	10035.58	6699.885	14162.8	4903.946	13814.38	28812.44	13237.59	17791.83	5801.705	9185.446	23917.18	18553.46	6535.735	9254.973	27270.44	20358.28	12811.46	16055.28	21811.16	24394.8	14150.02	9313.622	9887.319	16745.88	17589.52	32225.49	4975.738	26214.13	8446.177	15674.8	9525.389	4076.135	22541.62	26181.98	37020.18	35167.46	36250.43	42242.71	7825.089	6419.049	8298.386	15667.3	21617.59	10786.42	28232.23	9686.312	38419.68	17999.82	31922.34
O-dodecanoyl-carnitine (acyl-C12)	248976.1	194557.6	293309.7	208453.2	453513.8	316497.8	331849.9	178030.8	121469.3	164318.1	234911.9	358868.2	475142.2	517970.4	238088	462940.2	445509.4	235290.3	172957.2	421314.2	224519.7	357268.8	235736.9	286586.5	217877.9	161997.4	155395.3	258535.2	214847.5	534746.6	256138.8	135746.8	160848	136792.2	242546.4	337188.3	371287.6	256245.9	486893.9	90172.59	167988.1	207352	429414.5	698487.3	302299.8	227182.3	365063	248311.1	357476.4	120922.1	223737.1	223122.9	317949.8	309381.6	291842.8	201199.1	632046.3	578887.8
O-dodecenoyl-carnitine (acyl-C12:1)	23851.25	18892.36	10851.67	38664.58	42165.29	26125.72	26640.62	17760.31	16619.68	4317.833	28512.15	73674.19	23901.66	61003.86	32119.99	36106.85	41609.53	32482.53	21264.29	37214.31	22442.08	26799.53	19338.12	34618.17	36630.02	10193.71	21846.17	22319.97	21445.16	44621.17	11335.89	18412.87	28716.08	8957.029	36945.66	19526.03	40667.57	25277.43	53113.45	9552.664	11527.73	14204.29	26281.74	101019.4	43081	38736.05	59810.98	32511.78	21194.63	6978.784	21701.53	22131.18	19293.62	21863.23	25895.5	28417.23	76252.84	88765.96
O-tetradecanoyl-L-carnitine (acyl-C14)	544697.2	521398.5	941748.7	503385.2	775729.1	521410.2	929790.3	332351.8	341485.1	532726.9	755622.7	856438.3	1060857	894050.8	671361.8	1038466	798392.2	454473.9	519218.8	587528.4	586045.3	739803.4	673543.8	761979.3	485292.2	435113.6	500517.9	736187.9	658806.3	1157554	1058235	522799.2	413494.1	352664.6	922770.4	1013728	673053.9	415161	985663.3	201365.4	517318.6	404012.8	1026018	1169699	681519.6	629156.9	654860.1	510503.1	730183.3	291023.5	630582.4	311998.1	991278.3	941849.7	605125	507186.6	1216083	1320068
Tetradecenoyl Carnitine (acyl-C14:1)	164692.9	172332.4	186549.7	174455.8	235058	214761	230186.3	122926.2	102722.2	93759.03	210141	287091.8	198530	320404.5	169544.7	261298.4	364779.8	186825.3	128414.2	263225.6	142072.7	184862.8	126885.1	202096.7	185335.2	112943.7	153635.6	176694.1	162214.4	258295.6	186627	130801.8	144188.8	105871.2	204134.4	137792.6	239292.3	173251.3	274497.2	55872.31	135893	86115.59	250167.1	346238.6	255183.2	172649.4	296381.1	152431.8	237408.7	83126.4	143516	136777.2	192683.9	200432.7	185137.4	180533.7	349261.4	506061.1
L-Palmitoylcarnitine (acyl-C16)	857816.7	857224.2	670374.6	737145.4	802243.9	776307.3	823793.3	303322.3	543176.8	463636.4	805090.2	831230.1	1027486	568124.1	832551.7	947534.4	942443.3	649349	462158.4	773983.6	575458.5	729597.3	511166	620591.1	539897.3	460070.2	714268	475211.2	438927.8	968802.9	537156.3	507263.6	372585.3	484984.1	849476.5	1011518	1000911	637095.6	861003	400091.4	452942.9	306559	761641.2	1245091	598020.3	723706.1	763469.2	671767.2	589563.6	220679	568653.7	513841.3	757131.4	639892.1	747327.2	753648.5	1366718	898348.3
Hexadecenoyl-carnitine (acyl-C16:1)	245606.3	229484.7	331777.4	175294.8	234287.5	316533.9	440548.5	111582.3	235204.6	195547.7	306854.2	296498.5	312118.7	317978.5	322638.8	412086.5	391568.9	307246.4	169237.6	241660.1	245222.7	347041.6	258483.6	239877.8	228012.2	182305.3	300431.2	273942.8	265546.7	365875	332530.2	122392.4	141694.5	172961.9	277765.2	341396.5	394565.8	264639.1	401942	110055.9	259342.9	173634.9	327705.1	576983	251457.3	365439.3	471019.5	456388.7	232850.4	102846.6	247912.8	180099.2	282241.6	486157.2	266524.7	224753.2	572100.9	593260.4
Octadecanoyl-L-carnitine (acyl-C18)	163493.4	182072.7	88297.94	121024.8	131101	174959	155642.9	123541.1	137289.8	94225.68	131316.2	118314.9	128910.2	89380.73	205430.9	118443.5	160636.4	142296.8	94285.57	141929.1	140743	107390	158900.6	159338.3	155078.5	88588.23	133513.7	107649.2	177329.8	117892	66168.49	133726.6	141970.9	112760.3	262734	168605.1	110940.2	148708	125202	118399.9	82126.6	84646.75	248687.6	93520.75	204299.7	208460.4	171495.8	131101.7	172427.3	72498.9	120560.2	77378.35	85187.45	84152.93	162545.6	238088.4	148299	95003.98
O-octadecenoyl-L-carnitine (acyl-C18:1)	499794.2	476103.2	450629.4	452681	610414.4	668811.7	609485.8	265494.3	391963	271431.9	532219.5	569064.5	679308.2	385922.5	420389.4	662312.8	780072.4	556965.6	326651.1	515133.4	412920.2	571771.4	437775.3	438227.2	445378.3	347515.1	471696.1	338016.8	348477.5	694892.1	354039.2	321760.8	317570.2	430395.4	440121.6	672507.5	636552.8	407155	678418.4	241486.6	410272.5	186520.4	477628.3	755777.2	551256.5	522914	657476.4	430878.3	490327	178368.4	490547.2	332635.5	457351	428015	474058.4	459837.5	950526.7	835266.9
acyl-C18:2 (Linoleoyl-CoA)	83374.76	89492.59	86462.22	90051.77	63973.42	95305.41	141531.5	38995.27	81968.22	44345.38	117016.7	92024.12	79928.87	55508.33	91436.62	74488.32	135231.3	98851.38	59536.8	105896.2	79951.65	67030.85	101130.7	78004.39	115873.5	61992.22	111524.1	77942.27	46259.06	84290.81	50945.92	59872.93	61857.42	114136	128007.7	115046.6	73085.8	82557.45	65299.51	49602.44	81194.96	29201.88	67336.98	98258.63	157280.4	121269.9	81828.66	82502.95	78747.26	26539.1	85749	47984.57	60037.21	73809.82	76161.27	107236.3	137916.6	119714.2
acyl-C20:4	1533895	1297084	1080268	302431.8	308401.7	718953.7	550568.6	315364	720256.7	701176.1	687011.7	332161.1	497881.1	230686	1773506	217787.1	336279.9	588698.7	475572.8	406508.2	1222018	337850.5	1040714	1162825	530090.8	1146259	2061258	663040.6	1370439	295907.2	513157.7	366884.8	231870.6	1399720	2307930	593934.8	187719.8	190323.5	215998.6	728200.9	523729.7	403996	1362555	403399.5	795156.8	2369633	1159806	618528.8	1078730	453226.3	1392460	267700.4	291784.3	407302.4	851664.2	1996722	182743.2	162711.5
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	CmpdID	parent	medRt
L-alanine	C00041	90.05479	0.6621351
L-arginine	C00062	175.1188	0.6245184
L-asparagine	C00152	133.0602	0.6672758
L-aspartate	C00049	134.0446	0.6733689
L-cysteine	C00097	122.0269	0.6713603
L-glutamate	C00025	148.0603	0.6566367
L-glutamine	C00064	147.0762	0.6589422
glycine	C00037	76.03922	0.6567436
L-histidine	C00135	156.0768	0.6007382
L-leucine/isoleucine	C00123	132.1012	0.6859816
L-lysine	C00047	147.1127	0.5987523
L-methionine	C00073	150.0582	0.6881604
L-phenylalanine	C00079	166.086	0.6854041
L-proline	C00148	116.0704	0.6764225
L-serine	C00065	106.0498	0.6558817
L-threonine	C00188	120.0654	0.6637099
L-tryptophan	C00078	205.0967	1.724268
L-tyrosine	C00082	182.081	0.6852491
L-valine	C00183	118.086	0.6791731
Adenosine	C00212	268.1034	0.6824491
Guanosine	C00387	284.098	0.6830422
Guanine	C00242	152.0565	0.6848243
Cytidine	C00475	244.0921	0.6736925
Cytosine	C00380	112.0503	0.6799775
Inosine	C00294	269.0872	0.6851785
Hypoxanthine	C00262	137.0457	0.6844788
Xanthine	C00385	153.0406	0.6859612
Allantoate	C00499	177.0588	0.8627782
5-Hydroxyisourate	C11821	185.0319	0.6512637
5'-Phosphoribosyl-N-formylglycinamide	C04376	315.0581	0.6806599
Pyridoxamine 5'-phosphate	C00647	249.0605	1.724451
Nicotinamide	C00153	123.0552	0.6799957
ADP-D-ribose	C01882	560.0775	0.7345
Flavin mononucleotide	C00061	457.1107	1.729865
NADP+	C00006	744.0799	0.7370477
NAD+	C00003	664.1145	0.6697105
6-Phospho-D-gluconate	C00345	277.0312	0.681206
Glutathione	C00051	308.0901	0.6841896
Cys-Gly	C01419	179.0481	0.6815276
gamma-L-Glutamyl-L-cysteine	C00669	251.0689	0.6847557
gamma-Glutamyl-gamma-aminobutyrate	C15767	233.1127	0.6812492
gamma-L-Glutamylputrescine	C15699	218.1495	0.5948228
Dimethylglycine	C01026	104.0704	0.6610578
Phosphoserine	C02532	186.0161	0.6605705
S-Adenosyl-L-homocysteine	C00021	385.1276	0.6798477
S-Adenosyl-L-methionine	C00019	399.1435	0.609517
L-Citrulline	C00327	176.1026	0.6715394
Spermidine	C00315	146.1651	0.598234
Spermine	C00750	203.2227	0.596274
Carnosine	C00386	227.1133	0.5994122
5-Guanidino-2-oxopentanoate	C03771	174.0871	0.6844098
Creatinine	C00791	114.066	0.6673536
N-Acetylornithine	C00437	175.1075	0.6816465
Guanidinoacetate	C00581	118.0609	0.6544001
Pantothenol	C00864	220.1174	1.703661
5-6-Dihydrouracil	C00429	115.05	0.6648296
Pantetheine	C00831	279.1364	1.743002
Pantetheine 4--phosphate	C01134	359.1027	1.701806
5-Hydroxyindoleacetate	C05635	192.0657	1.765354
Indole	C00463	118.0649	1.727313
Indole-3-acetaldehyde	C00637	160.0754	1.157488
Indole-3-acetate	C00954	176.0735	1.719178
Indolepyruvate	C00331	204.0685	1.763205
Indoxyl	C05658	134.0598	1.843441
6-Hydroxykynurenic acid	C08480	206.0479	0.8690599
Picolinic acid	C10164	124.0403	0.5960987
L-Adrenaline	C00788	184.0966	1.702297
Serotonin	C00780	177.102	1.161503
Sphingosine	C00319	300.289	2.007247
Acetylcholine	C01996	146.1175	0.6777958
Choline	C00114	104.1068	0.6473872
L-Carnitine	C00318	162.1123	0.6533239
acetyl-carnitine (acyl-C2)	C02571	204.1228	0.6830348
propionyl-carnitine (acyl-C3)	C03017	218.1382	0.6860251
butanoyl-l-carnitine (acyl-C4)	C02862	232.1538	1.723947
acyl-C4-OH	HMDB13127	248.1484	0.6815234
acyl-C4-DC	HMDB13133	262.1277	0.6821264
acyl-C5-OH	ac107	262.1641	0.6839601
hexanoyl-L-carnitine (acyl-C6)	HMDB00756	260.1849	1.81305
L-octanoylcarnitine (acyl-C8)	HMDB00791	288.2163	1.882703
O-Decenoyl-L-carnitine (acyl-C10:1)	CID57357170	314.2318	1.859202
O-dodecanoyl-carnitine (acyl-C12)	HMDB02250	344.2791	1.951865
O-dodecenoyl-carnitine (acyl-C12:1)	HMDB13326	342.2635	1.919009
O-tetradecanoyl-L-carnitine (acyl-C14)	HMDB05066	372.3102	2.010811
Tetradecenoyl Carnitine (acyl-C14:1)	HMDB13329	370.2945	1.976554
L-Palmitoylcarnitine (acyl-C16)	C02990	400.3416	2.076516
Hexadecenoyl-carnitine (acyl-C16:1)	HMDB06317	398.3259	2.025225
Octadecanoyl-L-carnitine (acyl-C18)	HMDB00848	428.3729	2.19949
O-octadecenoyl-L-carnitine (acyl-C18:1)	HMDB06351	426.3571	2.094567
acyl-C18:2 (Linoleoyl-CoA)	HMDB01064	424.3412	2.039382
acyl-C20:4	ac125	448.3409	2.031738
METABOLITES_END
#END