#METABOLOMICS WORKBENCH micaelaroy_20211227_133643_mwtab.txt DATATRACK_ID:3011 STUDY_ID:ST002035 ANALYSIS_ID:AN003309 PROJECT_ID:PR001288
VERSION             	1
CREATED_ON             	January 3, 2022, 7:58 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 (Heart)
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=AM7-1
SUBJECT_SAMPLE_FACTORS           	-	2	Treatment:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM7-2
SUBJECT_SAMPLE_FACTORS           	-	3	Treatment:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM7-3
SUBJECT_SAMPLE_FACTORS           	-	4	Treatment:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM7-4
SUBJECT_SAMPLE_FACTORS           	-	6	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM7-5
SUBJECT_SAMPLE_FACTORS           	-	7	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM7-6
SUBJECT_SAMPLE_FACTORS           	-	8	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM7-7
SUBJECT_SAMPLE_FACTORS           	-	9	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM7-8
SUBJECT_SAMPLE_FACTORS           	-	10	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM7-9
SUBJECT_SAMPLE_FACTORS           	-	11	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM7-10
SUBJECT_SAMPLE_FACTORS           	-	13	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM7-11
SUBJECT_SAMPLE_FACTORS           	-	14	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM7-12
SUBJECT_SAMPLE_FACTORS           	-	15	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM7-13
SUBJECT_SAMPLE_FACTORS           	-	16	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM7-14
SUBJECT_SAMPLE_FACTORS           	-	17	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM7-15
SUBJECT_SAMPLE_FACTORS           	-	18	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM7-16
SUBJECT_SAMPLE_FACTORS           	-	19	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM7-17
SUBJECT_SAMPLE_FACTORS           	-	20	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM7-18
SUBJECT_SAMPLE_FACTORS           	-	21	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM7-19
SUBJECT_SAMPLE_FACTORS           	-	22	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM7-20
SUBJECT_SAMPLE_FACTORS           	-	23	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM7-21
SUBJECT_SAMPLE_FACTORS           	-	24	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM7-22
SUBJECT_SAMPLE_FACTORS           	-	25	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM7-23
SUBJECT_SAMPLE_FACTORS           	-	26	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM7-24
SUBJECT_SAMPLE_FACTORS           	-	27	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM7-25
SUBJECT_SAMPLE_FACTORS           	-	28	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM7-26
SUBJECT_SAMPLE_FACTORS           	-	29	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM7-27
SUBJECT_SAMPLE_FACTORS           	-	30	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM7-28
SUBJECT_SAMPLE_FACTORS           	-	31	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM7-29
SUBJECT_SAMPLE_FACTORS           	-	32	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM7-30
SUBJECT_SAMPLE_FACTORS           	-	33	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM7-31
SUBJECT_SAMPLE_FACTORS           	-	34	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM7-32
SUBJECT_SAMPLE_FACTORS           	-	35	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM7-33
SUBJECT_SAMPLE_FACTORS           	-	36	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM7-34
SUBJECT_SAMPLE_FACTORS           	-	37	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM7-35
SUBJECT_SAMPLE_FACTORS           	-	38	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM7-36
SUBJECT_SAMPLE_FACTORS           	-	39	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM7-37
SUBJECT_SAMPLE_FACTORS           	-	40	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM7-38
SUBJECT_SAMPLE_FACTORS           	-	41	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM7-39
SUBJECT_SAMPLE_FACTORS           	-	42	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM7-40
SUBJECT_SAMPLE_FACTORS           	-	43	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM7-41
SUBJECT_SAMPLE_FACTORS           	-	44	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM7-42
SUBJECT_SAMPLE_FACTORS           	-	45	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM7-43
SUBJECT_SAMPLE_FACTORS           	-	46	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM7-44
SUBJECT_SAMPLE_FACTORS           	-	47	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM7-45
SUBJECT_SAMPLE_FACTORS           	-	48	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM7-46
SUBJECT_SAMPLE_FACTORS           	-	49	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM7-47
SUBJECT_SAMPLE_FACTORS           	-	50	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM7-48
SUBJECT_SAMPLE_FACTORS           	-	51	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM7-49
SUBJECT_SAMPLE_FACTORS           	-	52	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM7-50
SUBJECT_SAMPLE_FACTORS           	-	53	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM7-51
SUBJECT_SAMPLE_FACTORS           	-	54	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM7-52
SUBJECT_SAMPLE_FACTORS           	-	55	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM7-53
SUBJECT_SAMPLE_FACTORS           	-	56	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM7-54
SUBJECT_SAMPLE_FACTORS           	-	57	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM7-55
SUBJECT_SAMPLE_FACTORS           	-	58	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM7-56
SUBJECT_SAMPLE_FACTORS           	-	59	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM7-57
SUBJECT_SAMPLE_FACTORS           	-	60	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM7-58
#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                   	Heart
#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	132041400	142398400	145089300	127618500	116041000	143519800	160410500	157750700	162101200	136214900	144603500	130698700	139849000	117940200	117318900	137093800	121792500	153114300	107952800	138140500	130564600	148666400	104142800	65333720	117552500	140521000	95707370	85694730	124114500	124026100	147290900	137567100	103679500	111230200	121480100	107259100	160622400	170652900	112644300	104730800	129375400	114016300	121440700	77132410	150719200	142994500	108906100	101680500	138073100	112207100	106594200	151410400	121029000	111382500	124126900	107701300	107655000	84842950
L-arginine	4991125	4522860	4374959	6027376	3473332	4133630	5104634	4890403	3733803	5333726	6419780	5029602	4815636	3024046	4440856	4342295	3147033	5214446	4361497	6265802	3425322	5403176	5190994	1956379	3978450	5080110	2946416	9149377	4633498	5957888	3604741	6576940	3748214	4976782	4557140	6345222	7105996	5325500	3920157	3961539	4290040	5330072	4985734	3163916	5769698	5027316	4408966	7811136	7016190	4500654	6268864	5758104	3606152	3984042	5363814	7178198	4551692	5427792
L-asparagine	1657330	1257109	1617742	1594912	1042757	1633952	1466073	2126426	1554492	1378349	1611804	1726009	1374062	1145804	1671690	1775214	1437996	1694784	1389707	1396917	1781030	1850817	1453806	1288072	1369457	1402667	1412017	1342647	1180229	1516744	1314365	1343495	1504390	1173533	1690718	1407456	1835365	1604281	1087702	1423786	1506842	1611151	1208514	1395595	1519503	1277316	1392652	1866288	1516143	1430912	875612.1	1497174	1454039	1476803	1524394	1086298	1127071	800240.3
L-aspartate	11872420	5536766	7449020	11491280	4728426	4890318	4422046	7231382	5838322	11959240	7612994	6408998	7872522	6621394	10034530	5341324	8728436	6676380	5465368	7825140	14358310	6337168	14786520	19479730	8645621	5802154	16698780	1904504	10453460	6478014	7438228	6660634	8221710	3887597	7728156	2193757	4367580	4695304	11725500	9752557	5029038	6470138	4878318	6202852	4942822	4164074	8496996	5674658	3415010	7497166	4587772	4473006	11512360	8636959	4125282	3055794	5895494	2864233
L-glutamate	113629500	91591740	100644200	82257480	77775900	84955360	83327340	76981930	63328860	80459710	85376700	75383220	69546550	69053250	72277500	72578360	60609920	70232320	102633200	73809220	71775540	71263920	55791400	64393010	80820670	57624440	59216560	28672910	103526000	91829060	75201930	68481220	51051770	69915820	70277980	59905920	78705590	69873380	89351620	92107990	75911450	58896970	51118140	70578840	72847530	58848790	69173840	43434470	89470550	70766060	51646020	62248850	65976550	69516390	70078210	43022320	46967760	43778550
L-glutamine	163836100	143397200	184706600	115073700	130054500	167743000	194536900	218720000	186762800	178726700	178492600	192743300	206852400	153913200	115632400	167314000	104693500	205017300	219278900	211360200	148225200	209382400	113476600	73485800	151321800	162237200	88518280	302968000	162950100	161733500	147143000	177560600	125572300	200829500	215048100	242542400	148686700	178105500	154833000	134644300	183163000	123347900	107767900	140614100	202199700	232118100	142873800	213924500	228178100	138424700	165175900	247900700	119032600	112056300	173625200	176655100	128318600	182197500
glycine	4699706	3905503	3342156	3926986	4125193	4201386	4018526	4535664	4559964	4094313	4167521	3774618	3290399	4240682	5337578	4236210	4285322	3674651	3136520	3242738	4170145	3053855	4287134	4851014	3952021	3750771	4327716	2978376	4696200	4258436	3769865	2985376	10912700	3707843	3415314	3597800	4236769	3749621	4368306	4228562	3082803	5374536	3863416	4119035	3543603	3031437	4147785	4670372	3444671	3629635	2594319	3593720	4253624	4218636	3548445	2595512	3424147	2332130
L-histidine	7028318	7331090	9555064	5629656	6915262	7207098	7074176	10888140	8263834	8779735	11451720	7356512	11403640	6330348	6017878	7481210	5569902	9754868	9184373	10757570	6893784	9085906	6036474	3253810	5685590	7663674	3895294	9716677	8487597	8084464	9802733	10244550	6736296	8618615	5807558	12773380	10215230	11906400	7349096	7094890	9687161	6701036	6975032	6030536	9884623	7993590	6902306	11716560	11903570	7752924	9129097	12932630	5195636	6904602	7943172	4912752	4422650	3779930
L-leucine/isoleucine	82742980	84934400	75613820	85338080	75205570	95367300	72824790	95825720	84344260	76479700	98978550	88576980	55472520	72647970	90875460	82277090	77056140	74119350	49327390	77150500	61956120	74708080	79411430	77376360	95549570	79366060	62192060	83616780	77812860	80132000	85615100	72960600	107063700	84574300	106560000	70902600	133909400	106808700	67489930	80209630	78280390	62384350	89809380	78080900	79470200	80479690	102791100	121931800	54962480	95365820	72959040	73397450	60729060	109436000	96829860	44034190	71073990	45606670
L-lysine	16054670	13333080	9903305	11524180	13484700	13848010	9693560	16968830	14491590	12139070	16633230	12608620	11637660	9050845	15231570	12911510	11756410	12795020	14403120	18841910	12557520	14257340	15077060	7596438	11830550	15136360	9625988	20132990	12873210	15839810	15632940	17537650	15533720	17162960	14341920	22050250	21424330	22053460	14333670	14829820	20112420	12885310	12656520	7796476	15794750	10172080	16106390	16611810	17226000	13095110	14415720	20083980	10032200	13078550	16165540	15483440	11526620	9781832
L-methionine	27813770	25434310	26094960	25231330	18662910	21300470	22439900	18628080	18736720	24184390	26596380	15868880	16822550	17478980	20610840	18794820	17508170	22099720	13345500	18009140	18653680	15342750	17871060	15537030	19365020	12382340	12068270	15181850	36510710	23352450	27508610	20744650	28194700	13985280	14059920	18933740	23521180	25370670	23353350	18209700	17731110	27830840	33387130	22235400	15699370	16037430	24000980	27199130	20839690	22959500	16301760	21066990	19902070	20019080	14649460	9813101	16179240	6059646
L-phenylalanine	22506370	15830830	15134210	15905460	18765130	18871810	16475850	18344800	19654490	16148800	19830090	14669510	14129480	17629070	21960580	18399790	18146950	16450360	14317030	16121400	13314530	15383620	16793080	21100470	20936480	15345340	11458510	25823070	22165710	18787170	17627780	18652020	23036840	20826790	21978920	24686440	38206270	28919660	19502140	19588730	13492590	12292280	18673690	26562890	21848290	20743860	23287680	30851790	17335360	17837880	16388300	18966510	14110130	26074970	23306270	9236921	18775900	8765127
L-proline	47203160	40534120	37448520	47373510	38958990	40735680	38604180	45124310	45175890	41302470	42531660	38897760	42093700	34201200	35970100	35266960	37070150	36158740	29011290	32121540	28502330	33142690	36911670	23407450	36535150	31563250	28229350	33278290	49864040	42278800	45336940	41986230	55798360	34490030	36260460	50363660	58380010	58622390	39528860	38111140	28652100	40852230	42828350	43738570	36659070	34722900	47373500	52004860	41179990	40535140	18698530	46930520	30237400	38642530	33139550	18347810	39914890	19101790
L-serine	2886673	2602967	2811231	2781502	1733479	2341739	2152848	2907135	2636363	3108736	3151511	3292105	2883503	1939256	3237062	3253417	2312718	3612439	2304190	2540639	3081406	2745285	2372703	2342663	2448363	2633572	1986410	2574480	3665695	3172291	3041276	3617492	3583748	1871625	1848764	2493144	3593715	3040126	2454592	2662834	2180598	3735918	3063758	2128542	3101209	2554728	3153063	3286312	3678362	2380969	1568123	4132335	3687465	2227530	2372074	1579333	1845244	921430.3
L-threonine	10623410	9552458	8582550	8288158	6804010	7623562	8802231	9924295	10781020	9212401	11643660	9035393	8920355	6899284	8151700	7522060	7408586	9710821	8439106	9097718	8588079	9133377	7166886	6758480	7330190	6330384	5722140	11004900	10253670	10814270	8640660	10168980	11708910	7428264	9427451	8504323	9496907	9785164	8483249	7894414	10204360	11741550	8335310	6067598	7922342	7243926	8530958	8684950	10538300	8183370	6692218	12675740	8775342	7377118	8848375	6892418	7769342	6483788
L-tryptophan	2518732	2311934	1744045	2066436	2170254	2181400	1490191	1960813	2099915	2314218	2799654	1935284	1810886	2130584	2436306	2038114	2264854	1751448	1604927	2179780	1822078	1732305	2166982	2352839	2679005	2038957	1698014	2324374	3771861	2320713	2359866	2449224	2900653	1993419	2846595	2494215	2889383	2489086	2524889	3135733	1952095	2114579	2452114	2665914	2102446	2140659	2607117	2554869	1606841	2435307	4330990	2273831	2036341	2462121	2161900	1470079	2238993	1510878
L-tyrosine	15768760	11470060	8890033	10468310	10909260	9836319	6703948	8576745	10304820	10752720	11579090	9504384	9682755	6913034	12351890	9762794	8916413	5722200	8561272	11664160	8263444	7705404	10799670	12023400	12724610	8839289	7783704	17170220	12279160	10471920	10867560	8409270	11450860	12015380	8770095	13846790	19920600	12343280	12026200	9388851	9389190	12952290	14543460	17372220	9964921	7515902	13507150	22619040	8654129	12900140	7661606	10314060	7919308	10143150	11915700	5136680	6962814	4247180
L-valine	68491810	55136090	59235490	61791900	58207200	63811640	54874130	54197730	62295250	59858840	69978330	64288990	54349870	53379440	66245930	57886520	57122800	49871140	46746060	57629330	49859660	47638960	65691040	59302830	71459420	57461300	43355780	66948780	66131870	68398000	71931110	66522290	96366820	54175430	69088470	62750100	86700060	78360000	69985050	63714050	59219230	57312060	71995220	55540670	55511210	48051200	72830700	82750630	55301010	77039830	57550700	68641860	60043470	58054590	66130540	30618270	53059890	32351940
AMP	26598850	14179260	7205808	10193990	18170920	18680070	15534360	10902000	24019000	40805920	11429680	14240810	17231150	42474880	33028910	53781900	41606880	21969370	46409790	36853840	50429410	47093180	35616940	43483650	39037440	69623140	34061150	65432430	42385540	21088510	43266280	31014780	28502420	38238240	26290010	35336010	29745170	31850720	30635550	22530600	41216690	28568680	22266980	27831060	38832740	47178040	39485270	39786790	43306560	44339480	33115130	54814020	55609810	50392190	62817830	62460780	46586560	58348300
Adenosine	15690960	15539650	29826330	16337450	8070908	16916960	15666570	12860220	14229610	26036690	17908730	23451280	28289480	13042820	6941110	13440200	9229959	24551990	46497420	24503580	20561970	45742760	12169990	5425354	48874270	42572330	14250520	71411340	12599350	15501790	16533260	11643170	11738530	13406890	49104620	18298360	12054500	6656354	15730580	10110640	18185320	9941863	18984300	3581389	15757100	20082270	26354500	4480862	45238450	28591470	84664030	31302280	32232680	60037660	53868560	56972930	33489390	184521700
Adenine	19982860	16885700	19029030	15173810	6990532	11465110	12889900	16868390	13933470	26514290	15359100	17300050	19886630	13077800	9255077	12642550	10459360	16335470	23566620	18107330	13499990	20601190	9813491	5791890	22746760	18485350	9148540	26486150	14050300	16274020	17194540	21234430	7574334	17265290	33784250	14670340	15018820	13725610	18527630	13736720	15396130	6779230	11091420	6747928	18293970	24428970	20989490	14441440	33820050	16799490	27195410	19694930	18341490	15433380	23557160	17595400	13404900	36939790
GMP	734291.2	190390.1	101353.1	308189.3	588946.4	427462.7	300624.8	294812.3	442161.8	454472.5	449525	210805.9	392906	536346	994951.8	1185875	1389634	519382.6	694483.3	586432.7	852950	400850	571804.3	1501773	1574687	1291022	1083132	982872.4	902748.3	455294.6	759821.1	824004.7	2037531	733783	339690.6	838383.9	1041301	693564.9	1451448	752243.5	909152.2	990023.4	785669.5	697450.2	619057.7	813184.2	1026026	1358737	727222.8	1147188	635913.7	551108.9	1006216	1603571	1107340	760179.7	1319153	725516.2
Guanosine	2298270	1243973	2319452	1988242	1724340	1648504	1646015	1898419	1479710	1291375	2290673	1809435	2123001	1388741	1325596	1673984	1320862	2535462	2188999	1945687	1179275	1890810	1014730	771039.2	1946822	1165057	846098.7	1521273	1938705	1754040	1478400	1472386	696250.6	1380384	1797374	1381433	1749800	1484864	1937895	1705796	1377958	769006.7	1188544	1263156	1887478	1427709	1765202	1458614	1864340	1421189	2613886	1776374	1133762	1412975	1989072	819262.3	1058628	1809819
Guanine	861631.1	841354.3	867688.2	872320.8	720792.3	716306.2	765863.8	796504.8	709591	767038.7	899317	741420.5	767480	689413.5	592431.9	768503.6	716431.3	954952.5	829534	849068.7	457490	857540.8	624946	462997.8	892951.6	491707.8	373524.5	876599.4	1076832	696207.8	778837.5	776907.8	885225.2	563934.2	891743.2	666934.1	1016775	859995.8	752181.8	543188.9	600332.1	818955.1	1038538	490369.5	849073.5	420358	783053.6	567230.9	743624.5	690793.1	1118600	803207.7	585072.6	744829.2	974969.3	514389	601487.2	1122398
Cytidine	1283214	1128960	937784.8	1092828	1065472	984665.2	947137	1835853	592034.4	1227335	946373.2	866965.9	1019804	1210319	834381.7	949138.7	636783.1	1020859	1985381	1213680	500981.4	1097167	546082.2	287756.6	1204549	741580.2	409488.3	934066	1382721	1057952	811119	675566	520329.7	1712979	1821490	1288716	1031458	1238351	935177.8	972284.7	754254.8	319432	463372.3	1011748	1661793	1253954	945535.3	820082.8	1300053	1047091	670734.1	777830.2	454053.7	1277346	1687430	406185	602382.4	1819442
Cytosine	792353.2	688992.4	663923.9	604536.8	619299.4	715627	561178.8	885875.8	532552.8	692363.4	553473.6	535285.8	608554.8	569309.6	599996.1	476133.9	407722	812145.2	986928.5	734797.9	376049.4	619163.4	320791.8	220266.2	719594.3	570464.1	329878.4	942248.8	684159.4	684435.3	495107.6	412689.8	410767.8	803011.8	1001423	745443.4	510637.1	586918.1	704929.5	547883.9	571456.9	191906.6	319573	571361	825754	883387.2	708860.5	557100.7	904783.2	556698.3	323718.2	595532.6	384880.2	681023.8	1051461	238438.4	513112.7	956539
Thymidine	764515.3	865994.2	734706.8	667249.2	759464.7	727952.2	669677.2	774043.9	889970.2	577265.5	731093.5	780817.2	546250.4	466322.5	746595.8	708355.5	681584.9	571345.8	478398.3	828366.2	488084.2	469230.4	764066.3	561046.7	555777.7	671918.2	596436.2	851707	752464.8	646392.4	694595.7	608616	615281.1	601741.7	756699.5	575361.6	980079.7	916132.8	509618.8	599399.9	691300.4	562557.7	794284.3	461299.4	547726.2	463365.7	531440.2	812512.3	508235.5	763622	592212.8	648533.4	467043.2	770522.7	904131	409944.1	498514.2	307949.7
UMP	65151.25	47635.84	15478.54	49397.37	89886.01	20618.63	63657.81	25880.29	142269.6	137144.1	53365.72	21169.78	53721.56	166221.8	208622.6	266970.8	221441.2	112131.9	189969.2	146729	352732.8	91943.16	214591.2	442417.3	298856.1	399917.8	193287.7	76141.44	231149.4	77717.55	106840.3	98303.41	395739.4	140044.4	67139.93	140252.2	67900.86	158424.2	250416.1	169081.5	163929.4	184378.7	160132.6	240591.6	206081.2	212232.8	165443.5	242735.4	191185.2	241314.1	196813.1	217504.8	280597	193960.7	200397.7	143158.5	326531.9	146584
Inosine	43106580	45152010	54988530	42723410	28032130	36076310	37249000	42455390	36660480	44277770	48821340	42555480	51472340	22151640	28272220	37076600	30601020	57146930	43559850	46580840	29974380	41484200	27240450	9771691	32455670	24805770	17025110	35167460	36521880	32689790	40326430	47550290	15497010	30053450	56429480	36297680	44602820	43534350	34223790	38035380	35490210	19360780	31406030	20576310	49196640	36801530	35411430	34028980	39507070	37827760	58078870	43895700	25196110	24688900	39647210	23646500	26083260	23578600
Hypoxanthine	291836400	239628800	240725800	291717800	224346100	226433300	180050400	295702400	208055300	259688000	279406500	209374500	232415300	205945500	207686000	206922100	180246800	227689000	203211500	221362700	138244900	181496800	148240900	87047860	193921400	131384200	101857200	161442800	279056100	243817900	260960100	241510700	141934600	212682100	307727200	220404700	314700600	262433000	262785500	259393200	211911900	154675200	193599600	133991800	253930100	188917800	223211200	222580700	218349600	215448800	290359400	231594700	140763300	189738800	203550100	118004700	163987500	113286200
Xanthine	16939490	11061750	9631783	10733610	16257940	12328130	9003688	14171260	11653750	9923288	13315000	7095490	6845382	6949794	13047780	10356870	10545440	8091692	6434300	7353204	8609617	4619808	8108166	8910399	8097666	5440670	7427940	4977766	24737170	17471700	12650240	12925810	16817250	13497400	14641600	19447220	19165410	18423320	13718510	12293910	11239130	12683630	10073050	7990574	11921220	9490793	12882360	12257850	8969805	10519690	10646490	9912744	6246014	9947477	7635996	6106386	7284558	4120824
Allantoate	76748.4	79469.29	37542.86	104454.4	107405.3	58051.39	43926.88	68466.76	133652	49101.89	64533.95	69791.31	7515.108	41462.3	126176.4	60470.21	140713.9	38328.88	34325.35	59128.51	99814.07	27750.98	108821.9	93613.12	77436.93	45133.42	93778.71	41594.26	72098.84	54611.31	181121.6	137870.6	213231.7	68057.77	106193.1	54689.36	98906.29	62325.7	95858.59	118488.7	78116.02	134273.6	166338.5	70415.28	40978.65	24508.62	121573.1	91489.43	29285.65	124430.6	53598.56	34191.44	81390.32	81053.88	35685.74	41756.88	99738.2	4150.743
5-Hydroxyisourate	11125140	11449510	12985500	8318650	8711461	12802660	12577230	11605920	11599300	11745800	11201080	12656040	13358100	11257620	8893627	11990880	8142622	10148460	13645410	12104180	9922530	13414530	7791562	6233334	13396190	12811500	5715164	16283750	11713180	12187860	11943000	12311110	10652170	11250390	13017480	15627360	10517150	11823450	10306170	9000133	11956960	7629592	8957819	9929850	10593190	11415910	8694928	11278180	14541140	11080390	11300270	15887270	9284323	9371328	10765680	9267752	7813212	10730710
Pyridoxamine 5'-phosphate	186582.5	156531.2	231979.9	94899.82	133254.7	160988.2	228663.6	209145.2	126396.2	176371.5	164814.2	200256.1	245692.9	176525.5	110639.9	167237.3	145940.2	216136.6	220570.6	193731.8	177205.4	168783.1	103324.6	50630.72	142047.4	175373	68160.49	130335.2	163685.2	190530.8	122119.8	151877.6	63810.64	201762.1	188135.2	213389.7	175608.6	197955.8	131537.5	179646.1	250248.4	103832.9	83115.81	68537.04	180277.9	189393	126441.2	147951.8	197620.4	129732.9	163954.6	173382.8	139125.6	108167.8	197898.1	178781.5	96022.66	79222.77
Nicotinamide	84278260	71077280	99037220	78313950	61875440	73631690	76475160	89032580	88385990	79134620	82981100	103395900	89812170	72928230	63685100	111721900	79796430	99612390	120126800	98198970	54647540	107901000	51685280	39113920	176856800	126100400	40254020	98809080	119754200	79300020	79958460	101961300	77848060	95727660	91033020	169478900	193595600	250810100	147556300	132395600	168274500	82907650	146069200	100157900	165852800	179679000	136837400	133894600	173797300	98650210	162025000	150911400	68571700	146890000	152079800	104924600	146337600	187985400
ADP-D-ribose	1273534	293427.8	326225.5	268103.9	521024	432005	361752	342911.5	511754.9	1096492	244276.7	385721.5	991630.6	1087258	792612.2	2230417	1575691	1016095	1858094	1215696	1197168	916691	778912.8	815671.5	3287692	2726349	629253.2	1514598	1489164	717084.6	1029066	1585189	1490479	1473398	1136622	2312811	3696995	4924118	2959572	3057293	3692010	2078020	3849939	2356723	4009656	3574738	3077777	3628554	3945514	1675819	2409022	2127977	1560588	3091577	3137983	2581461	3585003	3380659
Flavin mononucleotide	107206.6	68771.17	79034.41	62412.56	89078.12	78563.75	79732.89	82567.28	64786.65	86257.5	87848.69	62598.5	85305.75	100806.6	68035.32	65631.46	44294.77	93687.62	103994.9	85277.46	49338.28	39914.56	40703.89	37324.94	60958.78	57132.55	35976.74	43103.69	89676.98	109940.8	100155.4	113465.9	51698.88	141307.5	111276.3	122641.5	42265.12	89894.85	94244	62976.49	83254.85	37663.97	51639.58	51068.06	95952.25	56064.69	51725.05	64623.01	103108.1	55638.96	96114.01	71796.23	66362.3	60530.77	73622.64	45206.8	42173.02	61099.46
NAD+	2497457	2986817	3422701	2077479	2527166	2429531	3236140	2979834	2974365	2911416	2734322	2902195	3273567	2744728	1856431	2080773	1567013	2839981	2814942	3626071	2453372	3742005	3163257	1386912	1387354	1593020	2149173	2336830	1343060	2110645	2700080	2039546	1701368	1687942	3122069	1849822	52866.12	508665.2	1236512	1180110	886926.8	524429.3	518711.8	537910.9	1127028	1423623	933158.4	1022798	1505571	1642205	1387600	2570680	2675233	457507.6	1395318	1994362	608616.8	856099.8
NADH	442075.2	523926.3	619067.3	477674.4	408141.1	699477.4	666018.9	601445.3	531463.4	479485.7	534406.6	447017.9	509540.6	259746.9	209618.3	308746.6	253435.1	408572.2	460683.1	364654.9	142126.7	288517.4	174582.3	52090.75	272542.8	161821.2	108878.1	115272.1	358267.1	586615.2	864513.8	1102474	253717.2	419611.5	864114.2	654845.3	558602.5	680360.1	260612.7	503708.2	545980.8	245048.2	424425.4	103382.6	537735.1	519816.5	297597.3	316610.3	502198.3	307636.2	366431.5	479404.9	234951.9	86266.38	177098.3	136449.8	130068	85053.82
6-Phospho-D-gluconate	725030	357414.6	283177.2	315535	645425.1	659637.2	472228.1	282581.6	586788.9	613304.8	487199.5	352182.9	408098.1	576688.1	650383.1	694083.7	750259.2	373686.2	439085.2	485202.3	406418	551727.4	744892.6	952581.9	921084.9	696006.8	625071.2	358615.7	773231.2	553344.3	715555.2	583558.1	1131126	562489.9	360741.2	430436.8	735388.1	525787.2	684366.8	503734.3	417567.7	505431.5	552664.9	685927	500552.7	501191.8	647756.2	424986.9	476418.1	907961.3	602204.8	530533.3	651666.5	757640.5	282201.8	243390.1	702607.2	385973.8
Glutathione	76798540	59227730	56226550	58123230	96411700	108341200	91037180	80232390	83909730	52401150	74350580	53597970	83118680	65339460	88972860	107593000	99984130	74746660	72425520	79522370	70276760	67041140	76779680	94136580	120285500	97550620	83430890	86581060	69554470	69162900	79083520	84040630	101767200	96512300	80659230	112513600	123493900	116369100	77369430	58296610	68304440	60854510	70787000	78959130	97649610	83298080	98487500	114012400	65798550	68480460	77686050	79040620	70257820	110653600	83411050	86768970	80875210	70908380
5-Oxoproline	131003500	116668500	145146300	93923980	99179540	126174000	146462200	156895900	124669200	131326600	132917000	144600100	154095400	118971500	86182920	121294200	78242090	151064400	164112900	156361200	110337000	153048400	89736230	62041390	107553100	112897500	69961400	210101200	126338500	128052700	106129400	124249400	88178380	146203100	145740100	185212400	112942500	123045200	105531400	104971300	130408200	88550020	81311520	106543900	136463000	161876700	108996500	149193100	163945700	109964700	110048700	165499300	88530340	87659220	121064100	128676600	91207990	129209100
Cys-Gly	425688.7	279901.5	292368.4	305097.5	525265.2	606939.7	467112.8	365180.5	558477.5	459126.2	398859.5	388570.5	495309.8	552400.2	431956.8	541985	499857.2	553799.9	345343.2	482693	382353.8	329748.4	464548.2	543347.4	742291.2	581549.5	480977.5	596271.2	381442.8	333322.3	425297.7	339044.1	382404.3	444310.8	395101.6	590547.1	555512.8	777585.3	474119.2	329792.2	402565.6	326090.8	293027.8	378413.1	543971.9	454489.7	403040.7	669730.8	280885	286202	375751.3	380365.5	403633	628792.1	505130.2	493119.9	442173.7	438781.9
gamma-L-Glutamylputrescine	9358.033	3330.549	3921.135	0	0	5070.242	7473.803	9464.932	41889.39	12965.57	3703.798	2699.185	6465.692	33842.78	42757.83	34682.67	29809.56	20173.69	5074.882	6953.394	8403.903	2424.88	23114.62	25547.84	50121.66	53677.82	37779.61	63011.14	5971.848	0	1242.649	13556.39	34242.25	34498.72	18460.3	30560.13	180641.9	171829	13817.33	37419.66	29158.36	7084.452	19919.75	77951.88	55063.4	53212.3	106465.2	138519.7	9306.745	15734.97	3652.102	9103.645	16543.61	48238.46	49680.52	29149.52	104057.6	29128.85
Dimethylglycine	4576260	3228672	1868525	2599623	4458448	4390368	3854524	2517374	2832576	2297564	2167768	1536513	1124315	3255655	3692424	2535511	2164318	2781604	1956105	1546618	1860202	1621730	1479956	2245243	3145094	2297427	1667762	2826308	4781386	3483608	3725610	1661848	2230402	3294017	1549740	2323610	5658286	3878766	3697608	2487239	2438668	2374170	1699162	4581902	3524225	3169723	3729928	3666825	3564701	3325569	1387503	4440778	1730195	2605214	2146185	1485352	2143252	2122857
S-Adenosyl-L-homocysteine	608401.8	360806.6	283835.3	430188.8	366377.5	254624.4	235225.6	258771.5	272772.9	476319.5	213781.7	293894	349556.4	306715.9	448676	248434.5	207627.2	212134.9	338983.3	270145.3	257723.8	129311.6	204511	229095	405351.4	201278	132559.8	82891.65	518242.7	426093.6	300492	458283.4	603783.9	520207.8	373941.3	306927.6	531414.8	469361.6	597136.5	440267.5	345153.9	339725.8	292203	506351.8	311652.6	361049.6	467872.3	377031.5	408497.5	384443.8	354370.2	161450.3	398275.2	360744.4	251489.1	133020.9	359999.5	292965
S-Adenosyl-L-methionine	210004.4	157628.5	181307.6	130621.5	194278.8	195931	191770.2	270159.4	125453.1	128287.5	242609.6	193259.7	217749.4	145419	155602.2	178907.2	172845.9	284686.9	196650.8	248005.8	161049.6	197732.4	193340.8	89711.65	185413.1	262044.5	137088.9	213485.3	112875.3	178996.3	195728.6	209569.4	197332.3	193490.1	97864.46	289152.6	262926.8	299907.3	167431.8	162078.8	248935.5	105776	197847.5	100226.2	219068.8	122224.4	153196.4	198765.2	188209.2	156796.8	246574.4	204560.1	168637.4	188288.8	187382.8	244938.2	150738.5	144173.2
Ornithine	901289.8	925080.3	357131.3	750686.2	1205108	724107.8	409765.2	854477.9	1441062	555376.4	810210.5	660168.9	392642.5	441244.9	1262330	665293.5	1350903	430640	537174.6	767812.2	905205.5	381081.3	816768.3	892821.3	612051.1	603198.5	768203.9	536811.1	689131.8	777717	1899566	1365942	1801186	760075.7	1206480	1300280	1488813	1885698	1206106	1112976	1275396	995559.2	1129402	495008.3	657156.1	338987.4	1347314	991388.1	660191.8	1186428	609405.9	511017.5	700327.2	1064042	515945.6	533146.8	835281.7	140287
L-Citrulline	8409176	7342548	8133488	5665910	5652682	6955748	8411197	8824257	9009184	5865912	6755292	7837256	7210964	6279074	4710630	6044060	5475535	8843665	6657272	6849266	5095582	7197954	5001630	2584038	5128228	5017660	4011410	10050750	5853980	6080164	5591950	7667842	4375044	7906542	3020527	10362700	6194720	7502828	4896693	5415064	6907466	8751106	4551842	6499602	7923132	9181678	7249618	11508780	7182536	5037190	4093044	8099050	5149222	4478006	7330678	4057487	3744607	2587252
Argininosuccinate	213003.3	150234	128631.4	145725.2	62109.28	80158.99	132611.3	146950.8	109307.7	114672.5	88112.06	156977.9	87476.52	101987.6	82770.9	49907.23	47272.59	123195.7	81430.56	119953.5	73433.88	128116.6	78305.91	24401.51	17388.23	49744.79	24893.66	62831.93	169072.4	109282.1	28885.25	49607.28	83161.91	87445.16	44715.99	109458.1	136987.9	152545.4	127672.5	67963	89342.54	108544	75651.03	38856.08	111331.2	51804.43	77359.81	73019.49	92475.38	21905.73	44037.41	110759.6	25838.27	98060.9	110855.8	103977.1	31659.06	98998.07
Putrescine	9830.477	12743.9	14770.72	8222.046	23934.7	22361.68	27131.53	33446.28	24567.55	15555.28	25749.94	23460.29	21638.89	17198.85	44221.84	32319.04	17060.09	26196.32	6095.722	10943.78	25305.31	29819.89	19332.37	103380.8	27281.63	52092.98	34269.36	46085.21	9437.306	27086.75	41406.55	37745.51	38975.05	20966.78	24229.01	34347.77	73867.16	55289.96	23891.58	21984.36	31483.27	19417.97	33183	16289.66	42342.34	36608.97	40510.86	38668.25	33462.72	37048.08	25500.12	12448.52	33077.73	33144.59	52383.33	22919.86	21558.51	52414.66
Spermidine	188280.6	179637.3	117435.7	127315.8	140259.6	119528.7	114991.5	85936.68	126059.5	99095.99	170211.9	227574.2	144400.5	176525.9	243458.2	143130	77411.09	89124.65	89884.79	138728.4	138801.2	146625.4	104997.1	381753.4	262204.9	332036	93099.65	175077.9	149879.2	136126.1	135675.7	210038.1	308725	89681.07	69040.16	249821.9	328954.8	164307	176930.5	174335.6	149027.3	79566.49	162185.5	157528.6	121692.2	78568.62	145232.8	143526.4	232525.1	95589.47	119161.1	105512.7	133793.4	225953.6	188617.9	82425.99	120212.2	86779.3
Homocarnosine	79445.38	61014.4	54720.73	33936.31	70180.02	66139.32	81623.47	82993.97	67140.57	79872.54	52783.09	63651.87	64226.16	96650.34	71418.44	86395.12	79995.99	82088.03	61737.98	99920.68	63882.28	73871.95	58008.59	41883.94	64123.52	93563.76	46253.48	157712.3	71723.37	80345.77	75347.62	63150.95	44655.54	69798.13	101969.1	218045.5	99511.04	99468.38	71250.38	65484.28	79807.88	51076.25	40045.58	108018.5	106418.6	77822.53	66960.49	143969	91957.35	72860.8	87052.73	90462.2	60733.01	85986.46	96169.43	88607.75	61526.14	80037.53
Carnosine	391279.4	239543.6	167901.3	208139.6	512109.8	463257.8	416311.7	410267.2	335345.9	367285.3	217771.1	194443	224992.1	778516.1	447679	451302.4	452739.7	410525	254379.5	274948.3	317948.8	192979.1	320966.8	452429.3	469854.4	696099.9	474811.4	1144045	446942.7	365099.7	383427.2	247133.8	171089.2	530319.1	325031.3	1073706	1040761	821614.3	439336	253657	360489.5	226895.5	296747	1102720	721709.2	555899.6	581711.2	1375006	340653.4	427340.9	277900.4	352706.2	404859.2	837865.7	609089.4	461345.4	491228	497029.3
Phosphocreatine	444511.8	7892700	12286190	2652033	4456758	9478578	14758690	6703854	7627618	2141972	8786842	8805869	715022.3	1569239	166861.5	15886.03	47824.36	199519.7	235246.4	395811.8	477662.1	68972.21	809475.1	2946323	51699.45	38412.48	981995.2	186314.1	376057.9	3617207	223196.3	36268.5	355848.8	461152	90720.34	19964.59	7987.912	50254.18	53365.12	29427.92	27913.38	10522.36	26317.56	102196.2	11979.44	198648.8	15186.92	54376.31	100310.4	194213.2	255144.3	35409.89	87122.1	63893.92	145757.5	730904.8	10114.33	192450.8
Creatinine	7679636	8259974	8562320	7064914	7169346	9196141	8943240	10696380	8959601	8074660	8685901	7322212	12100520	7933468	6023648	7570918	6674866	10402160	9860423	8410332	6401102	9848588	5660240	3556580	7193360	7824468	4566698	8808019	9007273	8219832	7247088	9596479	5189610	8424799	11475090	11207620	8739726	10728460	6463622	7758522	9649772	5972714	6491160	4613078	10624340	11599100	7175672	7457850	10617290	6752502	10071980	11472100	5903750	6394188	8835849	8027086	6369738	9832966
N-Acetylornithine	1316288	1152681	1312817	1279201	1519073	2015044	2223278	1538808	2198037	1103977	700451.8	1115265	1006733	1397700	1289826	1524185	1375668	1159906	1050944	1278996	910486.2	1428871	905334.7	1422253	1559532	1538362	945342	1436962	949006.6	835213.8	937186.3	1008985	1026345	1743065	615590.4	2381298	2042755	2340776	733870.5	1007094	807853.1	1197212	1183913	1223705	1693782	1936338	1431832	2050112	687416.8	1242365	659471.6	1065242	966460.8	1446881	1876014	760804	1454499	807024
Guanidinoacetate	909392.1	581558	424754.3	555886.5	607775.3	529354.8	470485.5	433746.9	637787.3	782096.7	762598.2	522460	507288.8	400738.9	657973.6	572202.4	413421.9	342017.7	570318.5	600622.6	689022.2	378870.9	775856.8	548405.6	627647.9	427805.9	395915	705361.7	803694.5	764785.8	864746.4	637868.2	806145.2	500228	300311	851600.7	637940.1	495772.6	790443	785189	649076.4	614819.1	562942.1	842256.8	467408.5	485656.8	554662.8	841165.8	690321.9	692899.3	733058.2	828578.1	651740.6	463945.4	287992.1	446210.1	445592.1	243045.1
5-6-Dihydrouracil	327192.9	474788.1	731407.9	377821.1	467284.4	429891.8	430884.8	798056.5	531577.8	328474.6	469989.8	400717.2	578143.3	391532.9	200121.9	443102.4	360178.8	621525	506232.3	528299	301083.6	416849.4	266473.2	333787.1	371730.6	428266.2	169614.4	557453.8	442619	288602.8	438659.8	509390	405164.8	374796.3	618698.1	550634.8	583412.8	448260.2	218491.8	341999.8	331381	270371.2	307594.1	234187.8	583393.3	658560.1	360277.8	289597.9	508902.5	351944.1	555425.2	750511.7	289175.9	257346.9	426069.8	391143.8	338229.9	791729
Pantetheine 4--phosphate	210722.1	94967.1	67923.55	123007.7	86097.81	90689.75	79172.16	75762.9	121847.3	151436	128939.5	117185.4	122845.5	211694	234006.2	218965.1	143988.3	207770.5	363189.8	230965.9	103949.2	93793.34	124787.6	93465.79	566793.8	298702.7	62420.36	106217	382412.4	173012.5	153251.9	245203.1	177318	209143.7	167739.1	368543	1034739	973060.8	823395.8	651636.2	734772.3	170762.4	673924.8	347223.3	745648.1	409403.2	400444.3	431838.4	863611.3	192069	358860.7	315580.4	115085.9	534100.1	350997.2	78992.04	609221.7	232584.8
Hypotaurine	1702143	1401113	1202256	1587338	1895452	999006.7	1542558	2520899	2344850	1969284	1990881	1419356	1730892	1813084	1871905	1754760	1439458	1981028	1444504	1821859	1618423	1692058	1483827	1922770	2459553	2164314	1301532	3926546	2398457	2145446	1591244	2068518	2694087	1903467	1774663	3967005	2175895	2078174	1977774	1637064	2023643	2155612	1518516	3961497	2014724	1992569	2019817	4433522	2108969	1610757	1216632	2875479	1956301	2351520	2129002	1972590	1820435	1729973
Indole	138760.4	107160.4	102075.3	115187	149130.3	103377.1	57314.95	174180.8	84715.9	112077.2	163180.9	105441.7	113435.9	120307.1	153439.2	137130.7	105601.1	110764.4	85840.81	142441.2	113867.7	79691.97	110993.2	108892.1	160822.4	134423.3	106271.5	132474.3	216780.1	139775.2	143427.1	120002.2	162954.1	129558.2	162989.4	169252.1	359148.8	166651.6	152048.4	181339.8	131458.8	112876.9	129397.4	123702.3	120412	95887.09	163639.1	216638.2	147544	138975.6	173274.8	137471.8	79339.62	173905.9	120530.6	131456	95065.34	89064.5
Indole-3-acetaldehyde	642216.2	299232.8	77382.53	330462.6	410203.3	421250.8	181085.7	32202.54	252311.8	360879	385516.6	213586.3	479400.8	202513.9	588642.2	174967.5	215091.2	178824.4	213600.8	553858.6	735883.5	299713.4	813091.2	327309.1	458243.3	158140.3	311183.9	204470.9	478713.5	275877.3	213225.5	360358.6	1372620	65078.46	22603.8	173409.4	172366.9	159780.7	446869.4	426754.4	364498.5	486272.5	745040.6	314708.1	66925.12	141668.1	257428.7	340082.3	24629.64	557478.9	565716.8	79291.24	361179.5	319751.7	105029.1	59503.28	277422.5	8772.515
Indole-3-acetate	239532.9	155077.4	75622.63	114661.8	275025.8	210043.2	269272	328227.6	261378.7	158242.5	256759.5	212954.5	160352.3	319424.9	333605.2	303459.3	268127.2	298609.7	127970.5	191020.6	191761	178752	238559.9	280337.5	490177.6	317781.1	326317	316012.5	268224.2	239916.5	232588.6	271894	449408.4	259440.9	265515.9	516166.6	624460.5	628769.2	254568.6	214518.1	247660.8	136094.9	234853	262536.4	352477.6	256215.6	447218.1	658769.8	190997.9	94234.21	289822.2	265448.2	140499.9	396259.2	309425.4	167000.2	368781	206722.5
Indoxyl	119311	277934.8	153411.9	147360.5	119019.6	227178.8	180314.8	564998.2	332526.4	138749.2	150053.9	395941.8	155742.6	119119.8	121591.5	184627	244114.4	390319.4	61518.55	318879.2	311697.6	175005.5	298390.1	127943.5	241708.4	244744.5	164784	363976.7	72098.16	463160.4	549899.9	392633.3	380619.1	157661	225981.1	489360.2	358887.5	473100	402947.4	423460.9	622709.3	288580.8	400872	194967.5	185204.4	266474.8	191401.9	418476.8	291754.8	358757.4	333569.8	487541.8	286236.9	198419.2	209229.1	65206.52	176933.8	133129.8
6-Hydroxykynurenic acid	42200.02	103152.7	23768.13	18540.41	180360.6	40874.77	145619.4	48934.47	331328	47169.9	80264.85	90936.62	22500.63	154218	162371.3	206053.9	44693.88	224562.4	29939.47	251620.7	55520.42	0	39073.61	160151	213510.7	170112.3	13231.06	176933.3	671680.2	100367.4	164992	50014.53	279815.2	38332.94	20375.06	197787.3	406669.4	97613.45	158747.5	64108.57	26438.91	69525.16	212402.7	114853.8	477384.5	136012.9	228307	261006.4	169384.1	134849	84372.76	251747.6	7397.779	279539.1	79878.34	10371.05	325471.8	34687.48
Anthranilate	1368236	1408581	1871352	1220747	1349722	1352472	1522902	1666253	1447206	1076339	1246711	1214875	1257734	1036646	984522.5	823683.8	1058766	1241897	888717.5	731239.6	597695.8	1630623	617266.4	923001.2	614360.2	767679.2	742823.2	564263.6	1297497	836383.5	1047495	1327379	1411115	1019460	128305.8	1163696	842997.5	1550774	1082760	691683.3	927258.9	1342288	1187896	772490.7	1107371	826556.3	1048806	710191.3	1091173	992606.6	1078986	1002048	1036632	928889.2	1241315	339219.6	488130.8	194420.4
Picolinic acid	4042983	2474225	2742450	2467709	4676720	3454445	2795003	3658544	2789211	3299635	4917658	2178102	2612381	3266769	3354883	3277397	3061399	3921467	2333313	3745073	3667635	2291695	4031418	2826082	2433842	4280980	4189952	2105026	3756828	4591512	3589874	2063488	2252203	3929039	2438821	4756854	3239636	3826611	2972974	2423270	3924302	3656249	2721411	1768366	3407425	2892057	1827939	3360967	3308705	3431607	3430853	3769021	2405911	3820940	3066536	4880806	2022326	2538210
g-Oxalo-crotonate	1983131	1589232	1409971	2899503	1777952	1234437	1168664	1366859	1324110	1113936	1726335	1448875	1081494	1161927	1824512	773646.4	1303671	1000369	906113.3	896681	1191279	989589.2	1524898	1263361	1098508	644107.6	1032254	541554.4	2092610	1737576	2010413	1732313	2154262	1470128	1228297	1004378	1527724	1087065	2459447	1851550	1085548	2071752	2329595	1896451	1245392	1093949	1497277	1134896	1227974	1668834	1440591	750217.6	1032750	1565652	1041085	462866.6	1726145	658392.8
L-Adrenaline	165301.3	213775.4	179472.9	259103.4	81154.84	218878.5	208471.6	148668.3	170211.7	229287.3	225938	250896.4	257313.8	179906.9	229377.9	220258	245649.2	165285.8	212348.4	233957	213697.6	249648.8	283996.5	115723.1	304462.2	248670.2	197093.5	201031.2	158656.5	239088.1	223595	245955.4	257451.3	136668.8	192484.6	197130.9	168123.3	166672.7	197872.1	189686.1	222982.8	202752	259570.9	191821	180782	192520.2	199661.8	237649	224549	271129.8	291262.7	190037.3	197536.4	195697.2	188322.6	155137.3	172284.9	152952
Ectoine	405831.9	356994.5	314241.5	202288	389979.8	286696	364091.2	284132.3	287755.5	293084	185633.5	208570	118615.5	83647.98	294258.9	274154.6	177152.8	127617.3	108984.5	74962.95	179302.3	103979.3	220959.9	162860.5	82271.15	63750.5	113724.6	28039.56	474166.2	160708.9	288335.4	315398.1	226552	327701.6	223238.8	279735.4	280129.8	574419.7	279310.8	186514.8	294741.5	216857.4	379071.8	140327	127317.9	207410.2	277718.4	168981.5	147631.1	270136.7	90489	297012.9	278897.4	188315.9	115389.2	54324.62	140701.2	38531.41
N-Methylethanolamine phosphate	96101.9	81082.52	113074.3	92056.02	94202.75	112610.4	95091.65	104002.8	101741.4	105139.5	93633.16	99261.65	94765.34	96739.95	78816.37	79179.37	97776.5	86176.56	92436.4	107909.2	84340.88	107704.2	36137.79	96873.4	80116.9	100362	90204.97	92805.23	95905.96	110116.6	106902.7	40590.52	60285.32	110979.4	98134.48	105312.1	68776.53	96323.29	44629.61	90464.52	85296.59	85339.29	82298.65	101742.4	109801.8	103725.3	94877.25	87635.12	94459.76	87223.01	98929.13	49938.64	82159.62	92899.91	89411.43	127898.9	89000.15	114832.2
Sphingosine	138493.5	66804.82	52716.24	125274.6	145730	176102.6	119076.6	159948	171903.2	99797.29	148115.4	167712	120904.6	202196.5	330073.2	262791.3	244880.9	147643.1	95443.24	140938.4	200729.1	95014.01	243535.2	354318.9	499235.8	424051	371865.2	368135.8	108322.3	79309.79	150382.4	212927.5	915061.5	102923	163207.2	267940	473600.8	247248.2	170532.2	198422.5	241676.5	109818.4	225579.4	249805.2	289822	135179.3	638631.1	319682.3	169550.3	215942.3	150774.7	151461.7	156736.4	264148.9	324384.2	193043.6	288342.7	127190.2
Acetylcholine	9399276	9241576	15314800	8669988	7519270	7006710	6981722	5951758	4981598	8795835	8297788	10108690	14244660	5600504	4695468	4447215	4339670	6967730	11890640	10609730	6801262	9230339	8001774	3053063	4753076	5360086	7620044	9951497	7860794	7596806	6319348	8833923	4843839	4500008	4558266	11330790	4984418	6577040	7048712	6855400	7131638	5230815	5159544	8379464	6055210	6144714	4132614	9198483	6657150	7057770	7967540	10648710	7172002	3810828	4952965	4379408	5209002	5773970
Choline	141730600	127594600	117279100	120042400	111648500	116225200	114767400	110027600	101819000	127940200	119816700	105717800	114711500	103435100	113900300	85992060	99141370	102437000	97804060	100395200	106066500	93014440	96184350	105347900	118516300	86968140	72950930	72715160	142556000	129450200	117639400	121821700	177386000	94672440	121635500	118868100	111283700	129304400	130282200	133874400	109252000	95967270	94353900	103497700	88514790	82277540	97777860	105119600	104849600	87896290	109180600	113001500	103641200	82736130	67668700	54602500	100475600	59267490
L-Carnitine	279724400	323093500	380707400	269088600	212300800	291794900	404629700	347195400	293213600	317393100	347151600	321945300	419764900	281189100	233563600	296104200	198598200	392997400	380515800	392923000	276353800	418596100	239120900	98855540	297203600	303218800	165095000	405078200	235231400	288366000	258644100	338084000	206627300	255578300	358645200	345488200	290504600	375711900	259551300	281642300	294898000	178103100	224272800	259688100	340826800	426153100	237865000	358332200	441668400	278613500	306509000	361490800	218256600	229706000	274725900	250857900	244546800	321643200
acetyl-carnitine (acyl-C2)	75404930	56610910	54184190	78730070	64899980	55434350	59534290	45523290	54571560	46173960	65222460	58446980	51242850	52136510	77276460	68862880	65919100	60544160	57757920	45297080	70992600	119296200	85180900	65934080	101833200	56762180	63383900	164912100	62707510	60553360	52156250	61420000	88299820	40781560	26892070	67104380	100653000	60322130	102630300	61908490	65714240	67991990	53499070	87023930	54911400	39718130	51112240	82498490	81588740	75219160	54870910	57387470	66918280	64171090	66709930	42166480	88577820	50518780
propionyl-carnitine (acyl-C3)	4517264	3052583	4029601	3482134	3497591	3630745	4210034	3761413	3161994	2843252	5018032	4831584	5048702	3193055	6209556	6379144	5969252	6236666	3304062	5148475	5086412	6622230	6385950	2519279	6740632	8896181	5496510	12776690	4897738	2850478	4904234	3579721	4803741	3705691	3112929	3672959	3766737	6854332	7769118	4359768	5242558	4093832	5673328	8600211	5537890	6910896	5558076	8071276	7165664	8210758	5489368	4892016	5391877	3214090	7226952	9886593	6917580	9348366
butanoyl-l-carnitine (acyl-C4)	6241542	3955332	4485964	4913509	4442072	4054245	4061987	4744448	3321942	3962113	4929160	4940122	5066519	5880008	5345866	3488711	4088391	5722614	5106136	4316978	3426581	8576324	6330712	2804554	5732618	3327075	5206522	12005750	4913246	4744738	4328226	2784472	4295895	3220471	3289566	4983165	684232.4	2165664	4802056	3191231	2381301	3496688	1535547	5716454	3704302	2577802	3084748	5323241	4092517	4897718	3644556	4375132	4405682	3946391	4000604	3367483	3446377	5053540
acyl-C4-OH	2392602	1889463	870990.6	2051028	1927807	1062379	1343858	984143.7	1186311	1403490	1697470	1162039	1075993	1511226	2598430	1602121	1798210	1675586	1360518	1215435	2638588	1999791	2380893	2020410	2399552	2126331	1460890	4735480	1701063	1546296	1449992	1080476	3441272	766179.5	1392082	1258155	1974728	1567035	2851816	1273230	1550222	1822435	1694522	2973675	761269.3	837451.9	1707748	2189926	1962312	2465079	1461906	1525950	2157976	2924463	2022759	1607286	2168201	6140558
acyl-C4-DC	6842760	8648302	13350120	5189128	6402762	10565330	16456180	10455150	12473900	5913270	8048806	9407113	10824060	5749580	5515008	9951982	6274540	8430981	9630311	19687740	9947791	11295880	7577116	2401398	9026256	13272320	3861658	8759068	6334180	5766690	6728618	7085454	4043643	4395910	6596756	8316062	6945024	9624229	6659830	4912146	6739694	2859900	6863858	5151192	11359430	11405220	5417750	6745598	11213270	7751890	8597409	20960060	5353169	4520728	7451090	8989611	8301024	8163804
acyl-C5:1	133838.5	155413	121344.9	90781.59	95414.51	95907.44	92364.91	140546.5	68751.17	68502.62	163618.8	179756.8	101099.5	113361.1	119470.3	94102.59	111148	195785.5	88472.96	158026.5	134660.3	268404.3	114382.7	37783.86	159080.9	168328.3	87454.73	358687.6	110421.9	129197.4	131511	63615.98	96170.71	84421.41	44166.34	107362.4	166955.8	115111.7	176437.2	76155.54	88440.4	79508.65	131161.7	154095.3	131560.1	102893.8	86533.38	121459.6	169240	138318.9	113297.4	119983.5	110332.6	101758.9	125690.2	274993.1	158464	199480.6
acyl-C5-OH	1547728	1235208	1144940	1278349	860718.8	1136343	1345484	991119.8	1126351	1335366	1542017	1314949	1569149	899157	1080920	1028688	792212.8	982385.9	1145035	1035485	999302.8	1689460	1113848	591969.3	1279149	773771.6	674306.9	1791874	1434149	1162978	883028.2	1200879	886561.3	828620.6	456694.3	1831119	1022245	1417386	1438302	1051022	1241453	845491.6	986150.5	1224448	781122.9	833789.7	735409.5	1276785	965391.5	1453976	1222768	1397090	1111515	937229.7	656665	898056	1082640	870550.7
hexanoyl-L-carnitine (acyl-C6)	5200066	4062349	7217684	4760070	4705838	4781560	4832660	6954782	5513698	4001972	4752712	6960602	4277722	4777970	3668875	2582437	2613371	5905834	7553994	4287620	2189535	5519586	2729674	1314523	3455709	1623745	2608836	6238838	4897409	5216034	4461280	4970734	2097330	3473566	6629424	6165422	783658.7	3026859	2378055	3273808	1760998	1343306	1269498	2014787	4951168	4324714	2373744	3488632	4488520	4158891	4621272	9233249	2206692	2761561	4091609	1568297	3485917	4327680
L-octanoylcarnitine (acyl-C8)	1704110	1235582	1999270	1296856	1300222	966492	1219479	1527279	1342114	1289640	1021672	1351469	1270415	1510352	893320.5	623787.6	577273.2	1704392	2275864	1173712	661820.8	1750215	881691.2	301362.8	707650.8	522099.4	542841.7	1918762	1756114	1385205	1236930	1467075	668066.9	977740.2	1735446	2247241	115510.5	701312.5	770499	777112	503964.6	216435.4	368405.7	456131.5	1741350	1249864	499522.8	716313	1808089	1182989	2759691	3230447	364354.2	855756.6	1272134	296853.7	675387.9	1220642
octenoyl-l-carnitine (acyl-C8:1)	133482	90298.51	125198.4	49254.17	91106.74	60115.8	90722.71	50561.57	40304.6	125690.5	63836.8	75069.15	135463.1	121440.7	51059.89	61364.08	42552.26	128119.1	92531.7	87532.88	63709.16	62967.97	46034.14	32156.62	69224.65	67413.29	22136.86	47987.98	134093.1	66295.56	72391.98	81768.78	48759.67	53867.37	39672.03	175730.3	158198.2	52185.99	79942.12	59424.79	55322.41	30402.35	54788.57	61595.83	101768.7	81774.58	18105.06	65522.56	108140.9	63021.36	131799	150202.1	37932.85	62103.97	48683.08	47156.62	56002.7	59691.61
O-Decenoyl-L-carnitine (acyl-C10:1)	502297.1	323936.2	491893.3	119288.1	370862.6	134031	253916.2	99019.29	67356.15	501522	269677.2	81543.25	510105.9	724740.9	282744.3	251634.9	153515	357991.8	383899.5	430224	225534.7	213725.2	160884	58744.36	122291.6	261556.8	32215.87	335413	637846	457194.8	441932.2	348046.9	229955.3	185097.1	281694.8	659466.1	107327.9	150820.4	321174.5	140178.6	101150.6	54238.19	133115.7	157786.6	452578.5	186023.9	41856.29	219688	337732.1	352147	949264.2	832916	120766.5	217044.1	245268.5	51044.72	142296.1	278811.8
O-dodecanoyl-carnitine (acyl-C12)	1503875	1436601	1306303	521315.2	786493	532640.8	1114274	561551.1	637917.2	1284093	741176.2	560131.4	824388.2	1136189	367691.9	223577	145707.6	777403.5	1295944	573569.6	512327.9	334029.6	350910.6	245409.8	404407.5	359412.1	171546.4	497360.2	1853478	1372257	606412.2	963413	551620.9	411324.8	490961.4	2763300	57366.72	364874.3	877035.3	445707.4	427564.2	105321.8	131509.1	791418.3	1556920	469544.8	96854.09	675120.5	1246596	502006.7	4227148	1706042	301010.1	805554.7	647807.1	61113.95	356393	312628.5
O-dodecenoyl-carnitine (acyl-C12:1)	504824.2	297855.2	513308	195784.2	212348.5	193578.6	357975.8	185801.7	173167.8	402366.5	220644.5	167703.6	407816.8	387230.8	197847.6	85509.91	59547.18	281489.7	325507.9	158111.8	211082.5	213322.5	157764.2	66043.34	138145.8	123827.7	71862.37	221713	509448.2	305942.3	211107.1	343681.2	151628.7	118702.8	165577.8	676257.2	38891.12	96877.48	251765.7	116402.8	67509.18	36817.52	87258.12	129975.1	391073.3	213393.5	79435.45	200432.8	385898.1	191457.9	1082166	695645.4	85218.21	211881.6	182500.4	35140.63	158681.6	168845
O-tetradecanoyl-L-carnitine (acyl-C14)	5119100	2309852	2413900	1314126	2362474	1768983	2697420	1039620	1211405	3002882	1973004	1071111	1936888	2543348	1316202	727333.3	317508	1825810	2780277	1180177	959114.7	333792.6	1053214	580736	585404.9	841152.2	332115.1	838901.8	5818776	2508757	1292344	1853298	889114.2	1379713	728275.6	5613522	178400.1	765245.8	2917942	1153331	1463991	396857.5	197552.5	1940322	3859636	715961.8	366944.6	1380218	2435681	825824.7	5083186	3826917	646253.9	1268496	1574910	222559.1	684385.5	768163.1
Tetradecenoyl Carnitine (acyl-C14:1)	2617529	1579033	1733118	661810.8	1302370	575648.8	1535342	621360.3	498261.8	2257163	837165.5	693525.1	1231639	2151191	1084737	351335	207264.8	1071596	2017746	929682.8	852764.2	601070.2	514513.9	287184.1	509703.1	637633.1	222123.6	845143.7	2712368	1459092	670344.7	1382619	652261.5	889161.4	816101.2	5675884	78417.37	451508.4	1552430	598931.3	388306.8	153184.1	171039.8	865454	3253581	713663.3	141704.7	742122.8	2424481	1036006	6788390	5585368	331176.6	2045436	992055.2	132177.3	1041496	446706.8
L-Palmitoylcarnitine (acyl-C16)	6585858	2025916	3390939	2169958	3269151	3124456	3265296	2085658	1687971	4104681	3597670	1840123	2289703	2945226	2220215	795035.7	813760.3	1538343	2959275	2054223	1103425	305292.8	1456945	1336661	510926.9	429210.4	656811.2	696327.4	8501803	4960466	3081479	1975166	1938774	3371765	896202.2	10695680	426537.3	1009902	2654358	1660204	2190260	1078693	269378.8	1871556	4121988	802099	870365	1826528	1924482	1177123	9236535	3242961	1198176	2946910	1505694	603050.1	727491.3	495640.2
Hexadecenoyl-carnitine (acyl-C16:1)	4311316	1211401	1329078	1126685	1820468	1417920	1548965	1057432	910189.1	2005354	1722573	996313.8	1294728	2043248	1227880	421319.5	249807	1189117	2232746	1057994	556052.3	284054.5	793910.5	501230.1	210348.1	485612.7	290445.1	535870.1	3746485	1930121	977241.7	773859.8	673302.9	1750864	571769.2	4507236	105896.9	371842.2	1248368	611273.9	480151.5	318935.9	89705.32	745050.2	3202230	571117.3	259330.8	979349	1087533	505997.3	4567362	3229259	455274.4	1253828	937476.2	252682.9	477292.9	587266.1
Octadecanoyl-L-carnitine (acyl-C18)	1031291	710499.7	741157.5	498037.8	873888.7	816117.1	867693.7	585886.1	429620.4	828408.5	1044698	505144.4	640045.1	635272.1	384033.6	314926.3	329975.8	554609.8	803848	608972.9	282816.8	355371	470447.3	208866.2	323075.4	124367.7	309161.1	470133.2	1938606	1215513	765873.6	558857.8	378854.5	997854	548077.1	2154876	180082.4	435879.4	575310.8	456126.5	374280.7	256335.6	139907.7	546117.5	1066319	331250.3	308620.4	559565.4	473147.2	496257.6	1536940	985273	380717.9	471052.9	446971.5	130090.1	290043.7	297377.5
O-octadecenoyl-L-carnitine (acyl-C18:1)	3235466	1469604	2287558	1508796	2833974	2358505	1801516	1298888	1133822	3063385	3145155	1323332	1517686	2488602	1152483	558510.6	487576	1208189	2166931	1787598	693060	272632.6	1045492	571876.6	270608.7	340420.7	469663.7	413459.2	6115380	3854064	1405682	1325706	849640	1847232	857045.2	5540090	153721.9	467846	984790.2	784571.9	1632095	460381.9	147368.5	807391.5	4090786	604084.5	462801.2	1654534	1382764	786902	4575237	2918964	754768.2	1996574	1748771	863186.1	543811.5	522681.6
acyl-C18:2 (Linoleoyl-CoA)	5536488	4429414	6103424	3608435	6354984	6193026	4439100	2911468	3052219	5240422	8845829	4142257	4786398	6304672	1889374	1284152	472927.1	3820981	5117724	4344788	1106460	859141.7	1722090	605165.9	233779.8	389114.8	449261.9	814414.8	10772600	6767622	2553776	2441742	962606	3379008	1288110	5337040	125798.6	715681.7	2003504	1477427	1200246	1124482	387624.1	1400241	5686984	818600.5	724339	1935907	1856708	1397058	8525225	7628790	1668073	2468406	2158230	1199663	567893	524798.1
acyl-C18:2-OH	544714.1	658018.9	926779.1	296101	587172.4	533383.8	731958.2	416738	214846.7	1024024	826934.9	449692.4	693721.6	796130.8	206969.6	219942.4	132712.7	443869	562612.8	641385.6	272534.8	82943.81	217223.8	89809.59	133230	273565.5	59649.32	274053.8	1148819	1090055	342276.8	544664.7	190583.7	504395.5	134219.9	1541383	315901.1	433878.3	922444.1	505479.3	370111.4	145698.6	285158	733721.3	1296443	305383.5	96323.69	728120	636022.8	243843.5	1619532	1462451	264109.2	952455.9	514945.5	62807.45	217268.5	150245.9
acyl-C20:4	2240203	1147377	1123206	1138062	1918759	1653740	1711897	1582464	1729654	2138882	2348632	1301494	2657416	2301512	1794119	974604	385853.4	2435796	1876653	2104598	1225482	1159655	823104.8	500356.5	721382.8	516021.2	309264	1156882	1521493	1334078	1473145	1590923	924181.6	1254629	2070504	1701061	368953.8	617278.5	795850.2	591386.9	443234	363743.5	532102.9	625749.2	1356690	1636654	728589.8	1121919	1210896	2012570	2807982	2490981	651422.5	688789	785956.8	320349.1	855031.2	654880.9
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	CmpdID	parent	medRt
L-alanine	C00041	90.05473	0.6655282
L-arginine	C00062	175.1186	0.6443661
L-asparagine	C00152	133.0608	0.7125987
L-aspartate	C00049	134.0446	0.6487452
L-glutamate	C00025	148.0602	0.6519636
L-glutamine	C00064	147.0762	0.6500381
glycine	C00037	76.0392	0.6912565
L-histidine	C00135	156.0765	0.625893
L-leucine/isoleucine	C00123	132.1016	0.7075225
L-lysine	C00047	147.1126	0.618938
L-methionine	C00073	150.0581	0.7753436
L-phenylalanine	C00079	166.086	0.7569169
L-proline	C00148	116.0703	0.7012873
L-serine	C00065	106.0498	0.6596381
L-threonine	C00188	120.0654	0.6748804
L-tryptophan	C00078	205.0967	0.6825442
L-tyrosine	C00082	182.0809	0.7122479
L-valine	C00183	118.086	0.6921139
AMP	C00020	348.0691	0.6772013
Adenosine	C00212	268.1031	0.7271323
Adenine	C00147	136.0616	0.7147014
GMP	C00144	364.0642	0.6699941
Guanosine	C00387	284.0977	0.6825456
Guanine	C00242	152.056	0.7078874
Cytidine	C00475	244.0919	0.6733552
Cytosine	C00380	112.0503	0.7070449
Thymidine	C00214	243.0998	0.6849818
UMP	C00105	325.0421	0.7145486
Inosine	C00294	269.0871	0.6836593
Hypoxanthine	C00262	137.0457	0.7147085
Xanthine	C00385	153.0404	0.8565168
Allantoate	C00499	177.0614	0.6249652
5-Hydroxyisourate	C11821	185.0316	0.6508139
Pyridoxamine 5'-phosphate	C00647	249.0625	0.6418278
Nicotinamide	C00153	123.055	0.689431
ADP-D-ribose	C01882	560.0769	0.720382
Flavin mononucleotide	C00061	457.1103	1.730478
NAD+	C00003	664.1141	0.6985729
NADH	C00004	666.1295	0.9030324
6-Phospho-D-gluconate	C00345	277.0314	0.6806092
Glutathione	C00051	308.09	0.6983155
5-Oxoproline	C01879	130.0498	0.6783651
Cys-Gly	C01419	179.048	0.6985016
gamma-L-Glutamylputrescine	C15699	218.1496	0.677965
Dimethylglycine	C01026	104.0703	0.6703692
S-Adenosyl-L-homocysteine	C00021	385.1273	0.6807723
S-Adenosyl-L-methionine	C00019	399.1431	0.61924
Ornithine	C01602	133.0972	0.6163689
L-Citrulline	C00327	176.1028	0.6808787
Argininosuccinate	C03406	291.129	0.6549629
Putrescine	C00134	89.1071	0.736344
Spermidine	C00315	146.165	0.6043563
Homocarnosine	C00884	241.1309	0.6739734
Carnosine	C00386	227.1133	0.5968016
Phosphocreatine	C02305	212.0421	0.7219234
Creatinine	C00791	114.0659	0.6803024
N-Acetylornithine	C00437	175.1091	0.692819
Guanidinoacetate	C00581	118.0609	0.6491624
5-6-Dihydrouracil	C00429	115.0499	0.6842505
Pantetheine 4--phosphate	C01134	359.1023	1.688197
Hypotaurine	C00519	110.0268	0.6550987
Indole	C00463	118.0649	1.379696
Indole-3-acetaldehyde	C00637	160.0753	0.7723993
Indole-3-acetate	C00954	176.0726	1.714634
Indoxyl	C05658	134.0597	1.81979
6-Hydroxykynurenic acid	C08480	206.0472	0.6965784
Anthranilate	C00108	138.0546	0.7187014
Picolinic acid	C10164	124.0393	0.6315594
g-Oxalo-crotonate	C03453	159.0274	0.7289504
L-Adrenaline	C00788	184.0964	0.7199053
Ectoine	C06231	143.0814	0.7296366
N-Methylethanolamine phosphate	C01210	156.0419	0.6263186
Sphingosine	C00319	300.2889	1.939327
Acetylcholine	C01996	146.1173	0.6667026
Choline	C00114	104.1068	0.6426171
L-Carnitine	C00318	162.1122	0.6498543
acetyl-carnitine (acyl-C2)	C02571	204.1225	0.7111034
propionyl-carnitine (acyl-C3)	C03017	218.138	0.7718037
butanoyl-l-carnitine (acyl-C4)	C02862	232.1535	1.636917
acyl-C4-OH	HMDB13127	248.1484	0.7278159
acyl-C4-DC	HMDB13133	262.1277	0.7584575
acyl-C5:1	HMDB02366	244.1535	1.738134
acyl-C5-OH	ac107	262.164	0.7774653
hexanoyl-L-carnitine (acyl-C6)	HMDB00756	260.1848	1.773834
L-octanoylcarnitine (acyl-C8)	HMDB00791	288.216	1.82575
octenoyl-l-carnitine (acyl-C8:1)	ac111	286.2002	1.810089
O-Decenoyl-L-carnitine (acyl-C10:1)	CID57357170	314.2327	1.882599
O-dodecanoyl-carnitine (acyl-C12)	HMDB02250	344.2787	1.938704
O-dodecenoyl-carnitine (acyl-C12:1)	HMDB13326	342.2646	1.894925
O-tetradecanoyl-L-carnitine (acyl-C14)	HMDB05066	372.3115	1.975793
Tetradecenoyl Carnitine (acyl-C14:1)	HMDB13329	370.2945	1.988765
L-Palmitoylcarnitine (acyl-C16)	C02990	400.3416	2.056195
Hexadecenoyl-carnitine (acyl-C16:1)	HMDB06317	398.3259	2.028536
Octadecanoyl-L-carnitine (acyl-C18)	HMDB00848	428.3727	2.180208
O-octadecenoyl-L-carnitine (acyl-C18:1)	HMDB06351	426.3571	2.080432
acyl-C18:2 (Linoleoyl-CoA)	HMDB01064	424.3412	2.018474
acyl-C18:2-OH	ac123	440.336	1.963998
acyl-C20:4	ac125	448.3405	2.025481
METABOLITES_END
#END