#METABOLOMICS WORKBENCH micaelaroy_20211228_052412_mwtab.txt DATATRACK_ID:3012 STUDY_ID:ST002036 ANALYSIS_ID:AN003311 PROJECT_ID:PR001288
VERSION             	1
CREATED_ON             	January 3, 2022, 8:00 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 (Kidney)
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=AM5-1
SUBJECT_SAMPLE_FACTORS           	-	2	Treatment:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM5-2
SUBJECT_SAMPLE_FACTORS           	-	3	Treatment:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM5-3
SUBJECT_SAMPLE_FACTORS           	-	4	Treatment:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM5-4
SUBJECT_SAMPLE_FACTORS           	-	6	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM5-5
SUBJECT_SAMPLE_FACTORS           	-	7	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM5-6
SUBJECT_SAMPLE_FACTORS           	-	8	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM5-7
SUBJECT_SAMPLE_FACTORS           	-	9	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM5-8
SUBJECT_SAMPLE_FACTORS           	-	10	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM5-9
SUBJECT_SAMPLE_FACTORS           	-	11	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM5-10
SUBJECT_SAMPLE_FACTORS           	-	13	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM5-11
SUBJECT_SAMPLE_FACTORS           	-	14	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM5-12
SUBJECT_SAMPLE_FACTORS           	-	15	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM5-13
SUBJECT_SAMPLE_FACTORS           	-	16	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM5-14
SUBJECT_SAMPLE_FACTORS           	-	17	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM5-15
SUBJECT_SAMPLE_FACTORS           	-	18	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM5-16
SUBJECT_SAMPLE_FACTORS           	-	19	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM5-17
SUBJECT_SAMPLE_FACTORS           	-	20	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM5-18
SUBJECT_SAMPLE_FACTORS           	-	21	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM5-19
SUBJECT_SAMPLE_FACTORS           	-	22	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM5-20
SUBJECT_SAMPLE_FACTORS           	-	23	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM5-21
SUBJECT_SAMPLE_FACTORS           	-	24	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM5-22
SUBJECT_SAMPLE_FACTORS           	-	25	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM5-23
SUBJECT_SAMPLE_FACTORS           	-	26	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM5-24
SUBJECT_SAMPLE_FACTORS           	-	27	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM5-25
SUBJECT_SAMPLE_FACTORS           	-	28	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM5-26
SUBJECT_SAMPLE_FACTORS           	-	29	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM5-27
SUBJECT_SAMPLE_FACTORS           	-	30	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM5-28
SUBJECT_SAMPLE_FACTORS           	-	31	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM5-29
SUBJECT_SAMPLE_FACTORS           	-	32	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM5-30
SUBJECT_SAMPLE_FACTORS           	-	33	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM5-31
SUBJECT_SAMPLE_FACTORS           	-	34	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM5-32
SUBJECT_SAMPLE_FACTORS           	-	35	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM5-33
SUBJECT_SAMPLE_FACTORS           	-	36	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM5-34
SUBJECT_SAMPLE_FACTORS           	-	37	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM5-35
SUBJECT_SAMPLE_FACTORS           	-	38	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM5-36
SUBJECT_SAMPLE_FACTORS           	-	39	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM5-37
SUBJECT_SAMPLE_FACTORS           	-	40	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM5-38
SUBJECT_SAMPLE_FACTORS           	-	41	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM5-39
SUBJECT_SAMPLE_FACTORS           	-	42	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM5-40
SUBJECT_SAMPLE_FACTORS           	-	43	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM5-41
SUBJECT_SAMPLE_FACTORS           	-	44	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM5-42
SUBJECT_SAMPLE_FACTORS           	-	45	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM5-43
SUBJECT_SAMPLE_FACTORS           	-	46	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM5-44
SUBJECT_SAMPLE_FACTORS           	-	47	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM5-45
SUBJECT_SAMPLE_FACTORS           	-	48	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM5-46
SUBJECT_SAMPLE_FACTORS           	-	49	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM5-47
SUBJECT_SAMPLE_FACTORS           	-	50	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM5-48
SUBJECT_SAMPLE_FACTORS           	-	51	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM5-49
SUBJECT_SAMPLE_FACTORS           	-	52	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM5-50
SUBJECT_SAMPLE_FACTORS           	-	53	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM5-51
SUBJECT_SAMPLE_FACTORS           	-	54	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM5-52
SUBJECT_SAMPLE_FACTORS           	-	55	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM5-53
SUBJECT_SAMPLE_FACTORS           	-	56	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM5-54
SUBJECT_SAMPLE_FACTORS           	-	57	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM5-55
SUBJECT_SAMPLE_FACTORS           	-	58	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM5-56
SUBJECT_SAMPLE_FACTORS           	-	59	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM5-57
SUBJECT_SAMPLE_FACTORS           	-	60	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM5-58
#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                   	Kidney
#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	44499520	56963880	59423950	53363470	47191740	54812770	64044160	53279150	60300960	42486400	63496860	65570260	58795340	45453010	62814960	59520920	50947840	70012830	37091090	64171880	59656620	49614840	60249320	43419410	50839670	48388620	55750360	48595440	47621870	45662480	65570930	43057270	61351360	46465020	47331980	42135590	46188860	44157130	41725870	45146940	55778640	73215780	72290620	40767630	51671200	67139460	61406900	31847940	49345820	49971360	46204160	68784950	59687010	45027040	40159790	47106410	58450860	29454180
L-arginine	4755224	5144854	3286009	3690315	3260815	3536940	4869556	3146780	2804241	1830414	3202380	4239358	3488677	3504413	6065026	3893021	3380958	3259031	4927758	4694725	3578720	4963344	4380728	3568064	3729946	3715068	4554142	3468985	3464476	3890237	3431454	3920638	2657937	3464057	3117264	3045611	2414063	2553495	3407268	2617826	3369401	3618461	2329331	2812794	4089225	3135474	2995740	2870773	2911344	3225908	3973113	4146333	2956451	2367244	2752410	3505492	2655171	4442259
L-asparagine	2705723	3269668	2265251	2634664	2689189	2425811	1883842	2826274	2147113	2220428	2217234	2064038	1133398	2088055	2650723	1354966	1890814	1675374	1924224	1824146	1535407	1485841	1619555	1385012	1464937	1356263	1883277	1801003	2991291	3779815	2935125	2856286	3363608	3253971	6078316	2844461	1926159	2328039	4002412	3359433	2885789	2059236	3510504	3192875	1927972	2016954	1606796	2174250	2166741	1735177	2291905	1750246	1553061	1668716	1191286	1761281	1338355	2506177
L-aspartate	8324998	10023830	8597095	9488353	8045138	10340610	8953981	6097214	8218698	10311010	10425740	6656242	10043320	9081257	11592310	7525782	8443589	11981470	8393995	13617380	10734730	6866338	7685148	8506732	9331222	7502084	9330835	5048710	12199760	8580249	8598281	5421710	9143660	6925408	13001840	7411442	6571532	8484532	12116390	10769740	8831882	9615857	9230407	4936762	8223546	8469235	7310814	4456914	12304590	9303743	9788136	6531136	11423350	4597214	5558462	8947193	9045633	10854570
L-cysteine	21673990	29328310	19032450	22970040	29111100	36199200	29847090	28672070	29490050	19116410	18032550	18154450	29026830	33490740	33051330	19338960	25951390	23523650	15120150	31167270	16393770	18006480	21537110	26668940	31056270	31546020	31751830	31581650	23424270	33836780	35531570	13967230	24532210	41618420	29144650	31616140	11351630	9489833	21556860	16159680	23280960	16524960	15219380	17584130	18615260	20226570	14749660	10656150	17702280	11371480	24566920	23056710	11643910	34259410	26591590	20387450	11611320	13379680
L-glutamate	115322200	131758600	100234000	101775700	136102400	134844300	103577700	95124790	126372500	117941000	112586000	91432980	121553700	118678600	143135000	82528170	87500960	99663270	112110900	129369300	102361100	81997410	88759100	124333000	132978300	99027490	99455290	107991800	160228400	127343500	146877600	73468690	126235000	144339000	121060800	85713490	64517720	68573910	114192900	107648300	108523100	88118940	93735180	100911000	111626600	90284090	71058300	61738170	121023700	81591180	104840700	104539700	79317060	92748700	109646800	78848020	72046010	71707620
L-glutamine	26323000	45800930	38364770	53375550	33348780	39665500	24608290	34008270	46609740	27431520	22752420	30123700	34512150	41477300	38697250	16297920	33222040	26629340	30565440	27684950	27154300	14721190	22241770	32314640	25024910	26859770	36178150	30708650	49252860	18988960	16073970	20993620	26007270	38014160	14159720	22469740	33667450	26600800	29673030	31748090	17486930	12315960	50451600	18982390	30792610	28146040	28449460	55376840	50103510	13830120	26734860	24049510	14065700	40883340	22576160	23229500	15474380	22226700
glycine	19617790	21744620	15425720	16588060	20003550	20721090	17878990	18622400	22771890	16243080	15342540	16028650	22364000	19165960	23281470	17577040	18050370	19069580	16788770	24586670	16722140	13486700	16319050	23320950	22238860	18519730	18920740	22228390	26654050	21552200	25678990	12171530	19303660	26760710	19206560	17902380	11126660	9714952	16076230	16322480	19463010	17334780	14288670	14903640	18752910	16171680	12912270	11201720	15383340	13039550	18216120	18897620	13936010	20089450	18856560	14215700	12412980	13173330
L-histidine	6243390	6319506	7334042	7210498	6574144	6251184	7790610	6719658	6275538	6439002	6789038	6715374	5676488	7025434	7827254	5864858	6569310	7186202	6642750	7140462	6093366	7002366	7039890	5452452	6078500	6486890	7127738	6109684	7652850	7108840	7102682	6044050	8244026	6274846	6301716	8027226	6577900	6065022	6450710	7552906	8286582	8189072	6050098	6646254	6055698	5684080	6703976	8419441	7115720	6434606	6342916	7211038	7529886	6048714	5427620	4767656	4127273	5304973
L-leucine/isoleucine	125353000	157582500	114316800	132732700	172317600	153295400	179945100	155966200	153063000	111168100	146433900	140503300	110267700	168443800	215043400	124001600	103350100	139829100	134428800	111170500	96602560	135063500	120818400	138634000	131443300	132122400	125300100	155203600	107725700	163986200	120854600	111516400	147205200	201308500	163625600	117459400	127143000	88487420	155612200	170669100	137615900	110180100	135079500	143173800	135752000	139636300	124879500	107023900	128810300	145888100	102091900	124748300	87780570	157627300	136336700	88883980	89567690	123778900
L-lysine	11303260	12682970	9153190	10565350	8184926	10035510	12974040	9224232	7588666	5814642	9137935	11387780	8023790	8010558	11977120	8237870	7614678	7538838	7780648	10401740	8195458	10211920	8628265	7075086	6798896	8120694	9606140	6954366	7675436	10928340	8187792	8589170	7942672	8754853	8868125	7941998	8656895	8021754	9330997	7262222	11442320	10429490	5672788	6789184	11123790	6901092	8230208	7002918	5519103	8388836	10656610	9387856	7187434	6009650	5982850	8550248	6384816	8763087
L-methionine	26539090	34538640	23904080	31423850	32734810	28762230	40051710	25896510	26256580	21732980	26274660	19272930	23912570	31303140	44076490	23021320	19980480	31970600	22046510	21278290	18693390	22517360	20639670	23971740	29016690	20448200	21891360	27970140	31250430	35530690	25935550	22295360	30600330	33998400	27286150	23036640	17145540	18483370	30287930	30056690	24581100	40100200	36062020	27596710	20569120	22291640	21069650	22545490	29894860	23384890	17642440	24019200	20564940	22328550	16579070	17439630	14105920	17337560
L-phenylalanine	18081500	18495970	14294920	18725640	27604090	21705970	26951410	19765450	19546640	12918210	18263090	14502790	16554740	22843260	36037960	16808910	15122430	18522110	18765040	19183910	11338990	20281060	14317960	23354230	29022990	17998940	15640540	27016380	13741180	21494130	25932300	14652990	16127500	28747310	23171140	23156990	129180100	12858490	16668750	20442330	13099370	20398420	13168160	27058490	20892600	20684900	16545560	20374720	16916060	23199580	17099750	17044310	19398340	19127490	16728550	17970060	16070650	25374340
L-proline	39065030	33932720	33341390	31102700	38844360	30258860	52149130	37290610	35763480	27244790	43414830	32767310	34160590	35774200	46843520	35613740	25742420	37376270	42010680	39171140	28207150	35721280	28518610	35601260	38369080	24097260	28201850	33985000	28973020	38174770	36527060	29836620	31218340	41212480	33481970	39451680	38328940	24187140	35520530	37444150	35844150	55139660	37735780	41774000	42122120	40337050	36049590	30827790	33214310	43835760	36099430	34002210	37073490	38325560	24719010	38161240	39083430	38845460
L-serine	3234490	4569998	4556682	4241380	3060074	3575853	5079325	3740519	4121481	3257195	3732006	4863580	3991939	3725467	5661522	3695451	3969939	3923767	2759013	4819846	4153553	3135033	4017281	3824618	3040724	3719132	4515518	3591686	5612932	3164260	3617143	2879341	4123853	2811662	1939346	2391461	2931296	2688720	3002530	2979743	3100536	3368487	4129515	2367259	3146161	3701652	2822496	3865180	3566463	2648235	3020895	4195212	2939160	2745885	2011300	1951394	1876912	1668762
L-threonine	9691983	13080620	10011800	11592580	9465550	10518570	10454120	8954760	11288780	7511332	10394500	9041669	8784185	7938358	10963220	7060432	7505328	9730782	6120898	10655310	8948267	7059604	7591104	8342062	7082298	6547608	8336920	10367090	13767490	11740740	11875610	8202952	13985860	9561208	9616329	7368074	7872318	7954806	9200044	9201786	9859658	13066640	13131840	7352334	10225830	7938434	7341022	7904272	10485050	9055035	8679517	9833651	9589656	8109190	6651284	6967158	5853782	7677994
L-tryptophan	15934050	18845280	18541160	15597770	15660560	14617510	16295180	17575480	14654460	16185460	18508830	14635200	12282070	18198540	18427140	14683160	13649280	13943860	20340110	18022400	14138030	12924910	11982660	15566480	15035570	13097060	14462840	14428900	18837030	19948040	16482090	14415420	14076850	20439800	20252350	20202280	18074610	15419980	22480060	30078610	16681870	16923130	19764870	20681140	18669910	18283090	19212260	15592440	20505540	18516570	22857400	16069110	14681080	20328380	15788160	19809930	14728500	16430300
L-tyrosine	25428980	31843270	20223620	26303780	22837120	26062020	29909290	26615440	25550830	21539650	20764020	23567490	16861500	30540530	30444230	16015280	18186350	20292830	21409530	19587010	16706140	19756130	21047400	21564350	24340020	20400760	22019380	30146190	27298070	31597640	19984880	20253670	26484810	35665250	37343710	25075720	21755790	20966550	29472100	29157120	24255440	23175730	27012730	29294870	23348610	24795790	22631460	30331960	29925050	21945990	22561730	22362230	12886520	28640240	17058370	17770070	10305290	16119710
L-valine	362222400	358405000	355274800	364028700	372142300	341951900	422901000	305805500	305004300	518448400	477193900	383022600	383921800	401637000	365786300	449503500	379369600	431680500	395383700	356592900	417204700	497275200	409956000	299696400	367832300	355513100	281318000	492411000	459715200	603017300	528599600	431184400	393455600	306267800	417992100	546180800	276773400	321673200	440993200	373759100	487489500	364841600	425364300	460564500	300774800	355243200	297497300	448626300	480071300	303197100	288728400	453512300	374557400	466039800	423341900	231676000	293059700	446848000
L-cystine	1684264	2860052	1003046	1374641	1906494	2500394	1723816	1056130	2499394	1098410	486065.4	1194860	1630170	1630113	2880723	995059.5	1242780	1602385	1379926	2155383	756147.2	1245863	988960.8	2859369	1950040	1174743	1535470	2992331	3806995	3144715	2916901	1113532	2624891	3085716	2332901	1966733	288169.3	392984.3	1017624	938261.8	1525016	470363.8	328636	957795.8	1085550	1108548	270811.2	516261.8	390809.5	288553.7	1190390	1459864	691749.3	1298900	1394160	602815.8	357696.2	755895.4
Adenosine	5680252	6742518	3997828	5636264	4465326	4044687	3594554	11438060	6662510	17193000	13008250	4057479	2462318	13289540	4775046	4799784	4961033	12256180	21695310	7560930	6053878	3602629	5723504	6280738	11667520	6067116	5415426	10711600	10230540	11348040	11031420	2600489	6532714	11767770	11433620	7358020	9028916	6262102	6058754	16655360	12791810	10748180	6508010	11450790	10046030	6541636	12994400	6555894	12907250	11968990	7207198	6195808	11848030	8974117	14706700	8313616	8681126	7969256
GMP	1361958	1984912	1522623	2162309	1708709	2317487	1244120	1924627	1858157	1838114	1576322	2718326	1724238	3307295	2663672	1998771	2799325	2228036	2651358	2847845	2870106	3067092	3178815	3071053	3195858	3179549	3485249	2668798	1661230	1734907	1121981	1750847	1911298	1948574	2273684	2615834	1005201	2017756	1567588	2048278	2421857	1465944	1195138	3137035	2539376	1609922	1790588	2995263	1800918	1931896	2416673	2403724	1957259	2449429	1989297	2451791	2050186	2808541
Guanosine	3203603	2501225	1323944	1843678	2800300	2324377	2163907	2000263	1402586	2013286	1726621	1476828	1993994	2708758	4268726	1914653	1687890	1984036	2390720	2533840	1925560	2111719	1425437	2988133	2875644	2202069	2194860	3385772	2525385	3958695	2657053	1723265	2001348	4029332	2957715	2740951	749013.4	894275.2	2314277	2358172	1895974	1382626	1323904	2630930	1935903	1849067	1387203	1291497	1723460	1704111	1683214	1916964	1192292	1747884	1493962	1697432	883547.5	2002535
Guanine	1856980	1637194	780798.4	877712.5	1184536	927097.2	1183386	775817.2	786311.3	1104952	991823.7	875997.9	917471.5	1114452	1992218	1427838	1251971	954603.7	1502134	1145691	1553836	1336154	1177858	1735950	1570362	1669007	1416853	1914394	1034568	1574987	973975.2	1023998	823465	1716515	978706.1	1633189	689414.7	713897.7	944516.7	876145.3	815876.3	1362162	982219.2	1248673	1438807	946103.8	1112558	767671	1069407	1579611	858753.8	1691675	1022034	1408505	1120488	974661.8	1094946	912976.1
CTP	33595.09	30380.35	27098.97	31380.06	34278.45	47573.86	14107.31	37685.4	50756.82	21791.06	24253.86	37304.17	23748.83	44763.81	30135.28	29892.01	42614.46	30608.52	28109.27	34948.85	34471.54	13640.82	14661.78	45002.55	20672.31	35434.11	27533.95	26539.45	13436.09	20246.7	5911.178	28665.97	34944.66	35040.46	31419.79	42042.76	24283.58	64097.61	13504.05	48656.53	45225.86	42646.73	18473.36	44358.14	38514.36	39399.9	41391.88	36393.61	19507.44	16877.99	36466.8	26655.51	51491	25817.95	21691.51	59391.28	31862.83	38603.55
Thymidine	366676.2	456590	304727	377257.4	500038.6	383187.6	473380	456202.5	480732.9	266928.7	329736.8	285131.2	260557.2	377256	524651.3	332737.5	291292.7	356882.1	243252.4	235149.5	263350.6	376130.8	296477	235956.3	426669.6	290151	363758.5	443555.5	246940	405584.1	317843.4	270204.2	406857.9	462307.9	430211.9	426572.8	289903.2	283529.8	435298.6	443586.4	261061.4	257811.4	273842.2	459919.2	338448.5	313138	269923.4	256882.2	247137.6	379791.1	321931.2	307899	248717.9	414551	367710	81309.97	166657.1	276455.2
UDP	126207.6	86614.2	131170.5	99696.04	108833.1	120908.1	79287.96	123920.4	84277.1	143185.8	168458	98025.43	97369.81	155885.1	92434.59	134537.1	118373.5	106558.3	212484.3	123180.2	181332.9	146704.5	118106.1	97609.94	181397.3	151500.8	181903.9	98618.85	46443.45	76295.6	50723.75	88628.88	58294.86	86453.8	58886.64	103403.4	121841.2	108687.5	153218.2	148220.8	115944.2	130363.2	82649.2	174852.8	151717.2	86779.52	132511.2	114049.9	167481.1	196569.7	168775	105482.3	143077.6	86525.72	81446.57	174787.8	152056.1	108514.3
Inosine	20762930	21586210	9343142	17585590	16710090	19003170	20237230	12210800	12871720	9660009	9841512	12182800	13748320	17311690	36379130	13317550	10610680	12008930	9495120	19223310	11467440	19389010	12340980	15871270	31122470	16204880	17682560	24090380	15491670	24227010	18215350	12659950	15238140	20646140	13806640	12925400	2849966	4019850	9572908	10297920	11823870	9459268	6314260	11755960	9856321	7253962	4776165	5308360	7943988	10755740	10369540	12162830	7439828	9380453	9031471	7083296	5616404	10439790
Hypoxanthine	208982900	220094200	142737700	181423300	225823800	210975600	218791900	180847900	173399800	209230100	216311900	149385300	189795200	213776800	291252000	172173700	126530100	167507600	218656300	183670700	151047800	198640000	137899400	190877200	239229800	136950500	133421700	184191100	186793300	270064200	176437900	146621500	198151300	264479700	161583200	194784900	124500900	122525400	251914900	238698100	195230600	209072500	146277100	264197800	196477500	181346100	162766500	131157300	199230000	235594800	154414100	164003700	151501800	142914900	128530100	163700400	142322400	140563600
Xanthine	11174560	14466380	12056500	11722890	13564160	13592390	9583279	14180340	11856800	15122110	13619400	13887090	8625141	16592820	11809220	8846184	8169980	9757257	11612900	10157450	10253000	11527270	7794102	9679962	13102850	6268080	7068404	8390907	15448790	14866040	12618450	11182490	14180800	16426240	14931160	15609390	13023510	11892080	16397280	14086900	10540020	15871140	9741378	19311300	16144500	15306670	10099320	12499860	13728430	13905100	13846840	10109520	9614846	9943764	8807952	10979900	9356379	9311075
Allantoate	97624.41	135335.8	121264.1	133035.2	129858.5	103528.7	184089.8	113432.5	108788.2	62832.57	126217.7	136248.4	109046.4	93120.23	151186.9	94401.52	84883.62	80001.51	75772.98	144255.2	101949.3	120010.5	92239.59	73804	79770.41	42545.77	93492	51647.06	138603.1	163723.6	118727.8	126820.1	94632.88	114944.1	81196.49	115736.9	119775.9	100182.2	113399.5	113246	96240.37	165125.6	63024.19	86879.64	126783.7	112851.4	93770.04	106775.2	69402.93	83621.32	117602.3	103738.8	101643.2	77080.37	63970.3	85243.16	86288.41	94287.71
5-Hydroxyisourate	1474063	2742917	2685533	2694218	1987537	2297489	1681212	2258667	3321618	1878066	1474770	1657416	2121204	3509304	3167700	1048894	2197893	1637905	2474232	1635133	1569491	841844.4	1603229	2436833	1699107	1590108	2266140	2312926	3347556	1180195	1048413	974704.3	1713966	3222849	1144032	1863682	2462577	1428987	2552524	2635314	1269725	749278.3	4076015	1211929	2040403	2273868	1981478	3832561	3577434	1006570	1834424	1773936	942943.5	2606498	1650894	1780038	937953.7	1083138
5'-Phosphoribosyl-N-formylglycinamide	392170	304903.8	225775.2	208176.6	211099.5	267954.3	185477.4	243968.1	201146.5	308965.6	57294.95	104288	175748.7	247916.6	206741	177145.8	168522.1	200326.5	147507.9	132018.6	93519.35	84962.06	119570.4	248879.1	97764.51	76145.82	89843.79	113485.4	182368.5	372587.7	313165.1	201330.5	146717.8	477103.8	318811.9	331258.7	10943.89	96368.69	278604.1	276192.5	173835.5	152758.2	131035.1	196350.2	112862.6	92790.27	33492.62	100593.4	125484.5	20030.82	261275.2	122284.2	133490.6	218695	123114.9	174185	41803.5	170132.9
5-6-Dihydrothymine	2247309	3182668	2634256	2871805	4326300	2790641	2899178	2865187	3749500	2816926	3241193	1698359	3400793	3757070	2416284	2111915	2215712	2446072	2651073	2271733	2427054	2502611	1979159	2106837	2577263	2869863	2154941	3746415	2704079	2752659	3166247	1589503	2261319	3407026	829227.6	2110089	1716120	2325174	2073267	2396720	1945011	3194912	3258239	2053841	2652656	2618036	3211224	1614802	3158359	2527926	1673939	2755230	2693584	3134722	2948543	1883950	2080008	560712.6
Pyridoxamine 5'-phosphate	142275	145337	185160	114349.7	132544.5	151591.3	88174.55	133438.3	157701.6	156730.8	172011.7	111815.6	126293	119410.9	120247.4	132991.8	131248.9	111233.4	201359.5	218363.9	128389.5	149809.8	142584.1	114206	112966.2	126280	91827.29	118144.8	127743.1	198750.4	156042.6	55471.03	149352.1	171250.9	133367.5	160109.3	125897.9	126259.4	234192.7	165186.4	174353.1	207644.8	130865.5	142525.2	129725.7	170511	130937.6	63716.41	139273.4	108749.6	151803.2	98646.46	171352.5	126791.8	125373.8	114938	100669.4	53498.56
Nicotinamide	124046700	136317800	73683450	96791520	117758300	117899400	123046600	100362300	143068200	89244010	79755960	140999800	103572500	113950800	174403100	116246000	81036230	110119600	109150100	108890800	85472240	113407300	126433700	150970200	153970100	128595300	127706800	173998600	103216900	157899900	122283400	103351600	131104600	158349900	129085300	83618760	53217310	44010450	71501270	107326000	115613300	51786900	63222110	86474790	74566700	72685090	62738440	58039910	55187700	64419200	72219220	104895300	59235760	78188540	92060770	64916310	62085280	106226500
Flavin mononucleotide	141261	250817.6	178606.6	149536.8	151297.5	137086.7	102544.7	131841.5	137720.5	128017.6	157696.3	129508.4	182171.7	152540.6	148265.2	88196.49	126311.3	84376.66	159203.1	160096.3	268902.6	99721.3	102886.4	138293.2	106244.8	106005.5	129730.5	80084.32	148674.9	186831.2	159907.4	101015.7	117112.6	205428.6	145031.9	199940.1	114405.7	138844	213959.4	175029.3	215628.1	206893.1	120714.4	151849.9	185236.4	125287.3	144900	78198.33	149960.4	157497.4	142483.2	178772.3	178097.6	144066.8	143245.4	210140.3	140610.3	102345.2
NADP+	196493.8	244608.9	400500.2	292340.7	343618.3	248209.2	159637.2	363643.7	243019.8	250272	457836.9	214820.6	256083.9	438081.2	217238	195709.4	368440.8	255457.6	379143.6	264899.4	499535.4	244098.5	342395.3	189668.9	122028.9	306017.3	350734.6	132975.7	135164.8	238871.4	122911.3	171276.4	161565.3	189361.8	142699.4	339365.6	265232	356200.6	511690.4	335746.4	270688.5	425427.9	373433.8	370050.2	404473.9	263678.2	296831.8	447155.3	458654.1	381944.4	346352.2	339037	380107.1	360376.6	231409.5	403590.8	291766.8	251361.4
NAD+	1791713	1986593	3616828	2134661	3035217	2345771	1263673	3129594	2091811	2828374	3874409	1444426	2119476	3070357	1647268	1371045	2948376	2117035	3781661	3154126	3357780	2284919	2423483	1813226	1745672	2145184	2685999	1715318	1039459	1622985	1243193	1174079	1183676	2019507	1881013	2936164	3255987	3540533	5137866	3938433	3125758	5616146	4895606	4024890	3799912	4049179	3928463	4495696	4761200	3759147	3612867	2415250	4397957	3520666	2528932	5639482	3525175	2260901
6-Phospho-D-gluconate	444119.1	636408.3	399008.5	647185.4	463837.7	472131.9	503264.4	385188	472390.8	385425.5	534741.3	736736.3	455711.2	652990.2	725605.7	451661.1	453942.8	508248.9	926553	376148	495725.4	405998.7	536504.8	492187.7	604675.2	438400.7	409844.2	327374.2	261072.4	662776.3	384114.2	386576	571912.4	538239.7	640783.8	297273.8	517187.8	336842.9	517421.3	770713.8	504596	390898	516685.7	472454.1	355566.4	400058.8	408669.3	307082	452332.7	497101.8	549060.9	391210.7	577632	486418.3	330145.9	377726.2	484581.4	568914.4
Cys-Gly	1669920	1387371	4258012	1806941	2238138	1209466	903076.7	2298830	1295874	1986251	4504500	2484254	2801347	1732323	560042.9	1893600	2027585	1488684	1775141	2810117	5794914	2812924	3535693	934891.3	1198443	2431372	1745322	711174.4	390874	1561223	1721776	1777383	980396.1	973309.8	960552.3	1163222	2243902	1785919	3559043	2805711	2618264	3876844	3991348	1558023	2802961	3051358	2620505	1056529	3239889	3866795	2744606	2547743	3552559	1925590	2530396	3934308	2451349	1238200
gamma-Glutamyl-Se-methylselenocysteine	58666.64	49052.95	32996.36	45970.25	58304.1	46543.27	39550.66	21921.57	24786.78	23313.21	9796.478	9066.65	44163.03	29354.14	75697.46	34039.37	34804.86	37185.02	15392.59	26676.42	18694.8	36680.06	35022.47	8318.174	50012.14	42551.77	39693.72	44518.58	29141.32	65529.89	58146.42	19893.85	50943.42	42217.56	20247.41	41315.99	26210.74	16733.79	17793.89	20928.4	17206.35	26753.27	9550.209	25455.99	15750.37	24252.01	20095.39	55785.28	13030.59	22775.24	20954.72	20829.95	14665.36	14335.43	10730.85	4933.55	18133.19	44783.57
gamma-L-Glutamyl-D-alanine	2504544	2363022	2141113	1874184	1812354	2002538	2221543	2339092	1341481	1816711	1208499	1349942	2137807	2171628	1998762	1947154	2503541	3091237	1504744	2206060	1688495	1694402	1594872	1352435	1786117	1407842	1802550	1624454	1166451	2083913	1734825	1624405	2207245	2974648	2641716	3520731	858692.2	1041711	1882505	1447423	2307099	2399816	1736228	2405044	2081623	2475523	1513708	1298993	1564488	1310293	1636776	1946524	2021936	2094786	1449614	2795337	1482343	1179946
gamma-Glutamyl-gamma-aminobutyrate	256154.5	289592.7	263476.3	254108.2	292091.2	333545.1	260363.2	276403.4	151513.6	66837.48	158237.5	313891.5	193818.8	207145.5	325273.1	224625.1	239081.1	230647	158104.8	253321.3	103506.9	289413.6	320458.1	313313.3	291309.9	310276.2	240475.6	270489.7	170398.6	277845.8	217825.9	172570.2	185424	260432.1	239770.8	208496.6	160878.9	34353.04	181191.7	172561.3	231798.1	133794.1	116103.9	211479.7	168809.5	203158	177244.7	100103.1	131807.1	144735.9	135694.6	170543.4	136734.7	187577.7	206563.4	115783.2	103508.2	111402.2
gamma-L-Glutamylputrescine	291315.5	400119.2	311715.8	345439	461446.7	629879.7	517745.6	412980.6	348724.8	121292.8	226986.1	479926.8	364003.5	466790.8	1031198	438337.7	450342.2	424966.3	214981.5	495999	262706.6	407491.2	554025.6	596133.7	614568.8	644133.9	672815.4	512690.2	211623.2	338806.9	325435	239590	236370.2	576835.8	432318.7	374818.8	106486.8	156402.8	100613.2	230275.5	330373.3	235047.4	117983.7	247342.6	338609.2	153132.7	190196.7	204954.5	76175.77	103104.9	259986.5	278002.2	137184.4	181430.4	207990.9	317509.2	121834.4	251356.6
(5-L-Glutamyl)-L-glutamine	3008703	3032876	4115609	3355275	2568043	2602295	1750606	2784206	2897290	2454418	1584596	1183550	1654105	4923632	1608391	1293011	3498189	2262027	2205456	1829274	1675922	714104	1396776	2147172	1430254	1841720	2148862	2081111	2420505	1468357	1024989	1740300	1730452	4059097	1599632	3641720	559118.9	1010423	2543692	2497738	1853860	1071580	3328338	1979307	2385207	1973064	1229311	2789214	2083008	506548.3	2455499	1170926	951631	4011063	1885075	1884004	530357.6	1503622
L-Homocysteine	230708.8	257778.6	192629.4	180486.5	332483.9	282133	213092.1	264423.5	236025.1	284345.9	434343.7	190178.1	265812.1	274601.2	242290.3	221490.5	233749	335684.6	310070.7	223194.5	102715.5	168212.4	259373	169357	374125.4	258030.1	218979.2	290455.5	152064.1	282372.6	317181.6	145531.1	258666.1	487212.8	315753.1	231501	235823.8	135391.7	305798.9	279246.8	231458.9	236475.3	281987.6	222046	197442.2	250965.2	414325.2	140563.4	265666	402539	136666.9	244858.6	221167.4	307506.2	307495.6	310501.9	154028.9	247936.4
Dimethylglycine	5695976	7488796	5908266	4438408	8918698	7297522	4630308	5496848	5161380	4524152	5550186	4729556	4312988	5659910	5340116	3124290	3143681	4623772	5262752	4795792	4914846	4544878	3791428	4355948	4011187	3022362	2897951	6514604	8241762	5593630	5909484	3470762	4736478	7629516	4351030	5253611	4622234	3054608	5173110	5539448	5942262	5475508	6334506	10846860	8289058	6179840	5412732	3805181	5116788	4460632	3620142	5193084	3106213	5813322	6261876	2518203	3118517	3136288
S-Adenosyl-L-homocysteine	1590372	1811423	1787521	1611852	1913810	1724563	1526509	1774889	1288359	1424074	2244756	1309169	1849357	1767782	1897544	1523680	1611546	1910608	2001520	2060252	1822636	1764176	1519390	1816540	1840540	1270419	1152159	1567135	935728.3	1842522	1756780	949688.2	1407414	1816932	1543527	1403990	1064215	1253006	2314174	1932805	1629974	2591836	1947090	1875400	1516117	1878572	2076274	1219671	2010296	2368238	1723650	1800837	2049812	1476714	1421392	1491918	1631866	1283964
S-Adenosyl-L-methionine	93879.4	94113.66	50890.15	90974.52	92774.97	114747.1	77080.62	77986.47	109180.3	86318.9	106054.8	152331.3	107897.4	109118.3	74435.48	65015.18	151918.1	93609.93	91133.35	101054.6	158607	151262.4	207845.4	105465.4	88405.71	186639.3	122693.2	152933.5	50342.48	78873.6	78903.8	72532.03	59790.32	87208.1	52336.14	76948.08	75368.92	54892.74	68693.39	39621.14	86808.27	78319.23	109254.5	61102.5	115463.2	78821.97	91445.88	92807.91	86623.09	79228.88	72673.37	140640.2	65728.02	63391.54	119819	100507.6	101882.5	34999.26
Ornithine	1178165	1355162	1297983	1387010	1234514	1182741	2045241	1103331	1127452	730320.2	1189632	1449969	998870	968972.5	1352684	829865	770492.8	837168.7	974194.2	1251488	858405.7	1038211	750829.8	818240.3	567278.2	543378.8	920196.7	648212.8	1122936	1532965	1005698	1243985	1129707	1234086	832423.7	1231586	1260733	1036454	1220137	1009448	1432530	2230083	757577.2	952404.9	1633565	885792	1010123	1051115	683037.1	1276496	1238229	989155.8	1094503	662116.4	581582.6	1025512	767094	739303.7
L-Citrulline	549072.3	686355.2	381421.4	691185.8	629681.8	529258.1	694212.2	462224.3	681935.5	526661.1	598889.8	507942.6	747854	340213.6	499305.2	497201.3	405663.6	562939.5	304713.5	534871.2	460784.4	611891	496912.2	638665.4	444760.6	345151.1	397509.2	872261.2	682338.8	524539.1	647780.8	517722.5	610139.1	555315.4	187874.6	434382.9	651156.8	654988.1	452713.5	199049.2	591734	1064410	629884.9	488267.7	719850.3	612477.8	562984.6	1021639	556684.8	487645.7	451293.4	655373.1	618468.6	411735.8	480796.3	236208.3	532752.2	352120.3
Putrescine	66087.2	77214.48	44460.41	43057.82	78901.16	66195.17	57843.2	83332.73	66987.2	33270.96	69060.04	53955.02	53154.05	92343.13	78880.16	50687.14	50074.98	31238.71	28053.38	79816.51	56244.46	50657.03	77870.78	102183.7	80953.7	117261.8	65805.48	55720.79	35744.98	56484.38	68280.31	53509.5	69669.35	71256.61	88015.56	84585.32	84427.29	81452.37	99000.06	68087.34	76649.4	103438.7	75394.48	77031.41	78625.7	52767.77	110696.3	68819.04	84365.7	125931.5	77422.71	127144.5	62828.02	95134.15	72449.63	52482.91	33130.41	49433.36
Spermidine	286722.8	310179.1	200207.1	188087.9	177157.5	215587	166226.5	167012.5	194913.4	161102.9	174081	332660	204085	232376.9	341947.5	106489	184495	126306.5	187850.2	238560.6	208121.3	293805.6	285975.6	312598.4	235646.1	262381.3	402593.1	191466.4	165818.8	231737.5	241659.7	289604.8	216155.1	246090.6	325665.4	419035.9	247773.2	169915.9	289732	244742.3	517142.3	449727.4	276410	202978.3	231202.6	176066.1	218878.5	250324	199903.7	240146.6	225063	391114.6	231516.7	305199.4	193271	188950.4	143845.7	219590.4
Spermine	88855.22	66727.78	51124.06	28435.99	63563.89	56125.03	52168.25	44459.89	81335.6	83339.73	38489.36	49886.44	17244.34	78559.71	78918.95	40881	123991.3	141822.2	51558.82	55920.3	43534.21	63233.3	37336.7	186475.3	54138.52	54581.89	167098.6	74629.85	132297.7	127477.2	66014.15	50402.2	31187.67	98117.62	121966.1	165412.2	28193.65	23961.52	73364.13	45356.01	110993	51752.34	67124.95	30256.04	76781.51	57428.85	29994.91	40795.57	43928.94	26044.19	55838.27	84295.65	38104.33	114755.2	46473.75	43324.2	30875.31	54862.02
Homocarnosine	182237.6	184021.4	220136	213928.5	162661.5	157344	111911.6	182330.6	141084.7	123844.8	159751.7	99685.56	75245.03	85970.12	189800.9	104680.9	130434.6	111519.1	146807.6	179359.4	138433.6	128874.1	147229.4	140458.9	90296.34	84174.12	123780	88857.91	107756.1	145969.3	118994.7	104096.5	153507.9	115923.2	253427.8	123471.4	75464.63	89694.71	155458.8	192150.5	138102.2	241505.2	122027.6	106549.2	124679.2	105272.6	103515.5	80638.24	141061	126220.6	283433.3	109810.2	124219.5	110697.9	52908.28	146767	90600.18	338531.5
Carnosine	948702.9	510579.2	621074.6	775118.1	521708.2	532588.6	295059	500541.1	359079.6	180118.2	424761.2	297014.4	262361.4	316210.6	569694.1	256991	291950.4	199477.5	385115.7	353808.2	239535.9	302215	457726.1	423901.2	393759.6	318605.7	528659.4	245280.7	166474	253642.7	228527.4	188903	256504.7	361028.5	349963.5	180854.4	114926.4	142737.4	269334	446269.2	338935.7	326591.6	221829.2	163084.2	257660.2	154798.8	162601.2	136334.2	175880.9	183502.8	283549.4	146347.4	105987.5	184201.5	123770.5	324095.8	123081.1	371722.7
5-Guanidino-2-oxopentanoate	193447.6	254351.1	140930.5	157191.8	226419.4	147418.2	146259.8	196964.3	141987.4	251650.9	234446.1	169976.1	161393.1	185378.6	106974.1	107405.6	298825.5	308725.7	481171.3	138944	181890.9	507120.5	466458.8	132069.3	101167.8	305153.5	243381.3	269661.8	156639.8	226048.6	295870.7	371362	230816.8	230012.7	56954.95	214570.6	279626.1	254187.9	284780.7	255858.9	259804.9	255267.4	519188.4	269583.3	169800.1	230943	326752.3	315867.3	258944.1	373579.2	152504.2	636168.8	214600.2	215328.6	372294.5	299120	327224.7	100193.5
Creatine	153414500	209941700	177208100	197194400	237420500	137535600	151109900	137395500	180946200	177544000	284376500	135205200	193886800	267372700	220795900	163656100	155112800	233074400	252975000	262883800	201654600	191151000	164008200	148652800	198969900	172647100	253137000	597819600	149422200	184970400	208731900	124357700	197328300	173336000	541931600	238651400	215175100	123525000	176800300	282356000	164822700	284820100	195995300	204703300	147465200	214759000	167518600	272362200	209495600	141193900	248893600	142735700	154935400	235659500	165094100	406064700	208932200	483887200
Creatinine	3091166	3211939	2080563	3210735	2887334	2311254	2589648	1929722	2655477	3875668	4752682	4807584	7255720	1968880	2179107	2354054	5008204	7899414	2774458	2175091	4655984	12708000	8863518	3942143	2237557	7166732	7048322	9769251	4396291	1921519	6572718	6276670	5752362	2153097	2581089	2315459	6369242	6291758	2165057	3162479	6185818	5870722	13868530	4221988	6354256	5629216	6334536	5164831	3931356	6819874	6062686	17730570	6234736	4348178	9905021	4917336	13908490	5861818
N-Acetylornithine	1193350	1573063	1911406	2214478	2069670	2554153	3082702	2520784	2752050	907337.2	1430844	1449099	1792640	2159421	2603895	2194207	2100847	2659103	1230048	1580814	1438745	1675461	1916681	1362165	2386855	2093687	2022621	1392388	1056399	1306941	1537385	1012070	1861785	2419674	1046546	1788719	1464873	2005595	1534763	1693975	1529862	3547483	2390085	1634973	1278019	1980078	2275917	2035536	1445902	2295028	890495.7	1649823	1919931	1967591	1598681	1351470	1156628	866266.2
Guanidinoacetate	51817680	54741860	38182110	46238090	45063090	36037510	27906520	38925270	42962910	47413620	52787100	35154460	35422650	41863060	45912870	28555060	37946540	34983590	59077420	62502080	52165600	35228840	45754080	47256320	35530080	34487960	37953720	54261680	61484190	63641820	68112540	35441340	54809570	43828870	37329840	53981410	36993620	37379470	60305380	59664490	47769200	57106640	57392150	50643360	39114240	36937400	46613470	46692640	65020720	41453140	62798000	46427890	48895080	38234660	31511510	48741670	30360790	24212460
5-6-Dihydrouracil	1291800	1581712	1118148	1268107	1338166	1211208	745596.5	1457564	1016883	1317871	1147055	1093772	946625.1	1631968	922644.6	791514	1087654	908294.2	913611.7	741940.7	912349.2	573051	884174.3	1019877	880159.3	671034.1	708388.3	723114.2	1798388	1927032	1457667	903389.8	1829037	1751435	3094379	1606742	1082967	1351874	2119211	2254421	1519978	1403904	1649811	2066266	844351.3	1223683	1142064	1485198	1639216	1093137	1147036	912546.6	903052.8	1122031	712010.5	856126.9	615794.3	1390462
Pantetheine 4--phosphate	128834.5	97453.51	188938.5	177830.2	158574.5	98858.05	114142.9	173158.7	91567.43	195812	225242.1	84256.76	210766.2	156578.9	95627.91	213063	194092.2	205748	348990.8	152245.5	145414.5	200111.4	155287.6	155221.6	201440.3	130241.2	98303.85	199589.5	190152	131891.8	137248.8	119268	116971.1	139213.3	142031.4	191124.3	225122.9	179665.8	247596	229219.5	143457.7	278330.6	164106.3	224620.8	186834.8	269687.2	303748.3	180608.3	292188.1	329140.9	222238.7	211944	294448	245279.3	263517.9	291357.8	357865.4	450839.3
Hypotaurine	1487670	1010517	784923.9	1476508	1827121	1483136	1981426	1259318	1328089	1572932	3001133	1401161	1816062	1119913	1391588	2281688	1895754	1926251	1466067	1908122	1754424	1308777	1455395	1695348	2145455	1594144	1052969	5405632	1634843	3125985	2943057	3158807	2119901	1031488	1311446	5928920	1282938	1895639	1697401	1065263	2390585	3982474	1622245	9649260	1964864	1413252	1362887	4840646	2088679	1721913	1357249	2280685	2835493	2268308	1423043	2731399	3040291	3838804
(R)-S-Lactoylglutathione	320362.8	179248.6	101322	159701.2	306142.3	286476.4	167117.5	218852.4	109467.1	225073.2	66891.82	17110.89	181660.5	364892.5	130308.3	172824.6	246141.4	199466.9	159545.8	102975.2	103870.9	73276.84	7560.865	124036.8	52257.69	102734.2	154088.6	149260.5	34879.2	214259.9	169702.9	74320.2	153374	428859.2	308628.3	515755.4	34505.29	75911.02	93771.55	92119.15	221377.4	104638.5	30223.97	264179.9	192141.5	183797.3	87788.91	53407.84	99704	33108.71	115736.4	70855.91	90859.29	349507.3	177093.1	206616.8	64561.75	155203.4
Indole	1322831	867859.5	574144.2	563325.2	711355.8	883178.1	771174.6	835524.2	550069.6	1039918	1201475	1258510	1134442	281426.6	313656.5	711922.8	1859108	2996371	413071.4	358962.8	611768.1	3869565	1647693	410694.3	321913.6	1478633	1360610	473064.4	806944.6	524035	2044031	3484577	1558736	220062.3	156978	771388.9	1337110	3622223	771677.2	1060534	2865869	1628553	2319756	1387603	1946121	968426.2	2664556	807675.7	519809.2	1814230	1035299	3902891	1527981	722969.2	1739956	323815.2	1037630	147656.8
Indole-3-acetaldehyde	17393.9	24521.97	20354.1	25382.6	21412.14	16021.62	18502.21	22597.09	14186.58	22054.06	21645.97	25052.66	16159.05	17965.92	20355.1	17561.11	21934.74	17718.01	25543.7	15021.1	17834.6	15794.41	17090.91	16691.93	18097.54	11221.37	16943.62	12931.4	23546.2	28993.38	19529.13	25946.24	18014.72	22984.8	18585.63	24822.1	28855.64	19687.85	33902.13	43687.16	19026.57	17540.06	26727.25	27988.59	21742.13	21419.21	23478.33	24876.35	27378.86	24934.47	26276.65	22259.84	21525.18	23625.28	8113.789	22476.81	15624.14	14803.17
Indole-3-acetate	1479368	1556347	1450429	1466972	1459925	1426711	1298587	1124501	1064005	1413140	1070450	1267084	1155999	1267008	1514977	1262501	1177378	1529284	1522611	1319450	1315751	1206632	945467.7	1145390	1539957	1226442	1152433	1189154	1368035	1686509	1359445	1231830	1338994	1393060	1021999	1425820	913559.7	1042368	1257285	1479132	1321388	1157975	897717.2	1254143	1028563	1104112	1301395	636092.1	972569.2	848235.4	1140012	1323477	1059287	1189426	1368540	1302146	865897.5	930375.5
Indoxyl	139123.6	217805.3	143000.4	144779	185225.8	266577.6	284645.9	459984.9	313000.5	134038.9	135255.4	442654.7	159192.4	171258.5	131375.6	199120.6	228581.1	309541.5	122499.2	239137.3	330486.3	283183.7	289794.8	100988.1	170087.9	226088.5	199503.4	351933.1	81259.84	681296.5	459522.5	445690.9	276192.4	218688.2	181647.2	548663.2	256370.7	413292.1	387816	798848.2	809817.2	395542.8	406885.5	430168.6	251194.6	214760.9	254302.7	402293	326261.7	318753.1	336155.9	526290.9	489579.3	445612.2	422524.7	135599.8	215911.1	237911.6
6-Hydroxykynurenic acid	78129.26	50555.98	72390.56	35365.02	29459.57	23950.07	55120.23	44555.16	28536.97	60514.27	44069.33	53850.69	76484.29	19830.94	22825.3	28954.06	78623.18	113430.7	49397.13	34064.1	61177.84	204678.4	173851.4	36394.54	32792.97	88425.09	68803.1	50718.03	46934.7	37083.39	106409.5	152618.4	145708.5	19135.98	17124.42	40589.81	93484.05	134539.8	36359.48	59763.84	127733.6	152365.9	193774.9	47992.91	54195.14	65088.82	122678.3	60639.88	43153.77	122396.4	115153.4	278312.6	265310	33607	136309.2	107792.4	225309.5	60386.79
Anthranilate	4885332	5054826	6717140	5303192	7347146	5269504	7170554	5989994	4895228	6908088	8324458	3099945	5646936	8011180	6897328	4022606	5710846	4477942	3783586	5097880	5803868	5636096	3562303	3523778	2952074	3263795	3846727	2055877	7905502	6606542	7131666	4028879	4698832	5128463	1058218	4247869	3043534	4815896	4865482	6581346	5866458	13284580	8013678	2805599	3969862	3830292	4285711	2201812	8333202	4448024	3012832	4595282	6304826	5889820	5264932	2266853	2452247	1152020
Picolinic acid	2329982	2043216	1974571	1950392	1609994	2056925	1920232	2137223	2142988	1883466	2340401	2668134	2587336	2973083	2259400	1666372	2342024	2077128	2122027	2079018	2375217	2396212	2852562	1940267	2117111	2172661	2112117	1732511	1636659	1785906	1747079	1935426	2779963	1805413	1424970	1921770	2911790	2255625	2094880	2080914	3192811	2030146	3268791	2030830	2314642	1525445	2537418	2438357	2869739	1961043	2483070	3159454	2304320	1961275	1731255	1776798	1369696	1332262
L-Adrenaline	335200.6	260626.1	137571	70574.46	114612.3	156785.3	105294.8	76886.86	41393.26	263619.4	215370.8	66047	86236.99	41023.99	46460.56	154430.3	482385	832456.5	33340.2	50271.23	25060.17	180358.7	141120.5	39552.9	29069.15	111376.8	146684.7	33620.62	60641.68	24615.02	235242.5	405226.5	258690.1	47441.47	54920.42	108349.5	61046.32	384278.7	253669	349300.4	209739	181706.2	596385.4	89381.65	276001.6	79808.46	114885.6	86513.05	66264.33	54289.3	77638.27	130710.4	51944.86	201633.9	275288.8	29576.55	51295.06	54088.9
Ectoine	855143.2	1288143	2058639	1207774	1342366	1020441	1720574	1072032	947211.8	1485616	1537511	699076.4	1479768	1456144	1224693	888995	1201899	1768818	651348.8	908756.4	1906049	1726475	889196.2	713215.3	475301	508089.8	601798.7	306080.4	1482199	1792275	1658432	1352653	1219193	930209.9	113659.1	834230	828539.2	1128055	1392621	1567633	1319103	3427072	3534172	870033.8	868394	775052.2	1288830	668269.2	2257646	1244717	822914.4	1878397	1796299	1274953	726185.8	618363.1	788386.7	116059.7
Sphingosine	245402.5	230290.8	159519	188659.4	251571.1	204358.3	217558.4	181949.4	223959.9	74500.3	196432.2	199956.2	188065.3	190856.7	210014.7	152125.6	217378.4	165025.2	141203.2	183814.7	162067	340455.8	257218	247467.8	176163.3	272281	291851.2	361193.6	60465.62	200974.5	102010.4	150306.1	99359.23	189675.4	182271.6	133909.4	414093.2	173278.9	177109.2	86018.93	157169.3	106280.6	102553.9	244474.4	213704.4	185654.2	348513.2	246250.3	80105.9	254397.4	133450	256564.2	127292.2	162461.6	278162.5	157550.4	168649.2	420596.3
Acetylcholine	4269728	4258648	3552004	2539556	3053398	2305038	1517128	1495018	1420585	3557714	3159808	2264553	2676556	1609306	1552978	1841922	1264529	2387485	4016815	2979912	2536787	2085460	2561321	1560238	1566840	1226235	1241596	3456889	2664271	3441929	2731127	1695566	1917111	1989188	1817199	3783579	2832548	3109689	3173164	3318706	3415506	2876953	2818149	4112508	1777406	1708874	2616451	1960739	3322884	2780735	1926043	1800321	2696271	2154765	2008846	1444102	1905167	1171413
Choline	520617400	379266000	344528400	322921600	373361700	389293400	405172100	353994200	382580000	338240000	339955200	273433000	320505400	419814700	523356900	382683900	329555700	402107800	406819900	441309800	308134500	348477400	289502600	482260300	407347700	323090800	339344300	428807000	455672000	483548600	506549200	337339500	327478100	466225800	516240800	435629700	316242700	296168600	445610800	426525600	447979900	340430500	310862700	396520900	387806800	359499800	296287000	235828400	412436500	331470400	456064700	392341200	337294800	408182900	350253600	349418000	315887700	421614600
L-Carnitine	119603800	135632900	140761800	118843000	169725900	133701800	105254800	104588600	116221900	146194100	164540100	116036700	116827600	163782400	157951600	98082700	88545480	119056700	164852700	148303200	144105300	107718600	111495100	140190100	143620200	113242400	130278100	218242000	130646600	125522800	112133200	73284090	108708400	144106600	115907900	212692500	92078140	87337950	140043800	155981000	114680400	116983000	100621000	224147300	122756600	135735100	113758600	199528900	153521900	119352500	127009500	110080300	116078500	178791800	108734400	95989670	124255900	110823000
acetyl-carnitine (acyl-C2)	138855000	53813750	44997450	51836080	46035620	42213840	52224810	32265590	46400280	53340160	47935160	42708220	32032650	78253970	61673360	39204820	29822950	34357090	61305620	37352560	54079890	41664370	31223100	79071720	48656750	43183450	40917550	72789220	42993280	89328060	57355940	68046460	30526810	99215590	87415400	79546630	49498300	43468560	78896550	74361220	65151320	25614250	75771830	55457050	54558630	47549610	44091530	98538660	123888500	42661850	37176970	51107850	29674720	80993170	48855250	51508000	38879130	51943480
propionyl-carnitine (acyl-C3)	6336524	5519142	2576017	3492641	3025957	4207814	4530978	2550386	2054169	2506060	2417471	1766511	4628318	5285536	6671298	2556454	2684831	3040308	2687037	2433926	3364398	2313685	1830583	1791395	5684106	3045447	3858685	9405947	1795977	3978795	3276737	2755964	1115621	3440500	4242526	5442573	2995323	1206608	1585767	2323921	2604423	1871599	2551804	5267128	2380756	1722886	2086816	3286230	1788816	2669916	2177465	2135778	1819141	2197956	2218988	3169738	2827510	3167031
butanoyl-l-carnitine (acyl-C4)	911471.8	509822.3	798266.9	741866.2	899865.6	445405.9	740074.2	422942.8	792243.7	968943.8	1554626	881613.7	365137.7	1382285	510478.8	1189547	787161.3	890086.8	1307909	496448.4	1764660	1278534	724220	1502261	920930.2	1039129	524824.1	2560733	561805.5	1002150	667649.4	853151.3	486657.7	1352631	893418.8	876692.2	1110137	987244.4	1167504	1702976	843230.9	856092	1714115	2016582	1422110	1109542	1876716	2771781	2527403	2408398	772985.2	800731.2	1512739	1706010	1226752	1336126	2280383	1266165
acyl-C4-OH	692596.8	824543.4	679695.3	860208	803592.2	714889.1	730323.8	689686.6	775084.4	732383.3	1106374	1056566	898869	1371077	956679.5	700474.2	703020.2	722860	1476909	905440.3	1146229	1048038	1292413	1279354	1734128	997958	1111623	2861857	394722.6	537760.2	473851.6	647212.7	414782.2	733768.2	1697204	499749.6	858114.8	471017.3	866364.5	1047486	616249.2	629313.8	1086409	1248845	929472.3	865507.7	1008079	1164552	1224859	1411507	556010.9	705701.1	845892.7	1612945	1426087	1242594	1206281	4364586
acyl-C4-DC	446979	814472.8	431918.4	560033.8	235094.6	329582.6	318250.7	336010.8	352874.3	331463	264711.3	455300.8	544161.2	513745.2	448170.9	232927.4	389881.7	355178.1	276631.5	405424.1	515114.4	293466	514181.7	399735.6	404746.7	574521.1	380369.8	673240.9	234316.8	261684.3	222420.4	283292.8	167516.2	351067	351097.1	321312	282368.8	274874.2	374448.1	452368.1	217302.2	282972.8	567189.8	533276.3	241798.6	302590.1	219679.9	704891.7	644073.2	252869.5	250347.7	255161.5	203883	710274	279189	311357.6	439037.1	211116.5
acyl-C5:1	58035.25	28750.12	39803.61	31707.58	31268.31	20226.96	25471.99	19480.72	17984.28	29479.57	45795.55	28127	36843.53	30561.76	26930.62	32494.18	19225.99	35097.62	41838.03	29670.29	40274.06	54051.71	44600.5	30298.72	41145.93	36892.33	23554.42	42270.08	30048.62	28031.52	30488.12	18777.66	21963.32	27317.29	16563.12	32351.98	0	0	24037.12	26638.47	26177.79	26001.91	35267.26	35647.23	0	26481.69	39869.14	40903.29	36738.42	40225.86	30367.95	56168.19	36227.99	45652.97	31754.65	21092.27	42406.2	24640.01
acyl-C5-OH	1620323	2055257	1681092	1631842	1364701	1657379	1493119	1428209	991761	1784176	2200066	1982951	1130883	1990219	2104518	1123046	1264466	1537374	2039133	1582922	2035082	1486600	1345512	1781026	1899115	1684092	1684156	3040143	944436.5	2167299	1062436	720811.8	1233786	1966232	1271917	2548652	1492054	1075577	2301744	2161479	1579649	2048807	1523063	2923406	1409536	1509124	1716940	2253707	1489251	1835659	1156668	1479632	1356122	1987732	1246252	1538152	1340518	1003712
hexanoyl-L-carnitine (acyl-C6)	269274.5	249515.5	509717.6	216467.5	484893.8	255940.5	166709.3	430090.7	527103.1	749820.6	756895.8	449253.1	0	680072.9	220844.4	542637.6	354650.3	523914.6	1142515	387794	716372.8	679377.2	350847	561999.4	539033.6	434118.9	263405.2	1288646	463393.5	567203.3	451511	341281.6	470925.7	894999.7	605992.9	535233.8	623707.3	472820.5	741808.6	886357.1	543235.9	492504.1	509097.4	864646.6	703389.3	559761.2	853367	863803.8	1101712	1236044	523384.4	487754.6	600838.8	939217.8	994599.5	457376.2	802092.7	603397.9
acyl-C6-DC	14579.7	74976.99	45598.62	25230.19	28254.83	63395.8	26552.1	22126.54	24626.88	39143.97	7294.484	33480.85	10942.63	56280.84	27333.97	7827.246	32120.37	25403.64	22000.44	21226.65	37039.77	9721.134	29677.51	11309.43	50922.98	36609.28	50374.04	59792.53	47460.52	99092.27	43464.85	11532.55	3336.659	38447.38	13709.28	28984.56	6097.514	4334.722	1852.139	18606.93	21425.64	4955.067	3033.901	16940.71	7038.574	5107.963	8955.551	7911.068	9706.081	9715.813	18663.09	14978.79	3618.559	20983.76	9185.237	6682.104	9218.604	2744.684
L-octanoylcarnitine (acyl-C8)	80864.7	107164.3	182811.7	84180.77	167561.6	100212.7	79385.59	200291.5	108022.5	250858.5	193352	51406.15	18343.05	270315.8	105940.7	87282.12	155231.7	144910.5	383142.2	178050.1	116634.5	157889.2	133264.8	85610.46	180872.9	128069.8	46716.99	401957.2	109306.7	195174.8	131714.2	51047.27	105135.8	245037.4	163085.4	122300.4	165226.3	97673.78	257081	215002.8	120285.1	73637.8	107702	232671.9	205273.8	120544.5	221379.5	283454.8	386883.4	279561.2	232587.3	82509.93	137357.1	261460.5	187993.4	134599.2	141586.2	151364.5
octenoyl-l-carnitine (acyl-C8:1)	44610.14	35016.27	21211.26	32156.69	37166.37	21913.98	28309.09	22254.25	41071.73	44534.72	37575.17	28835.6	13122.58	58744.86	33806.71	16070.03	19023.59	35618.37	76812.68	29125.86	32756.99	25498.13	46914.71	52481.27	31418.44	35940.17	22673.9	49806.74	19112.87	44773.22	39555.63	14780.07	26503.95	57326.42	23659.2	56487.43	36100.88	30954.4	56107.04	48212.45	38334.63	26601.29	33403.82	85081.72	46455.06	32701.47	41493.82	76832.25	65262.86	37327.42	36534.13	41266.48	16053.99	69737.54	28775.66	20498.62	32335.43	24123.63
O-Decenoyl-L-carnitine (acyl-C10:1)	46638.81	43782.11	52273.53	35003.12	46586.29	40113.05	18327	31156.49	15853.43	65096.15	45511.73	19714.73	16679.2	62855.09	44404.73	20104.6	47588.24	45448.4	82509.65	31495.55	42776.43	26361.88	40535.81	17805.27	35489.07	29712.7	26667.62	63736.14	34164.91	74857.46	38854.1	23061.56	20767.89	46311.55	48470.23	55510.21	47902.79	34101.52	39051.71	57501.7	51847.64	36046.82	37591.04	68823.53	31353.68	34213.22	44930.76	130875.5	85823.4	32951.29	59776.52	30408.66	32426.02	48840.93	28796.58	39031.64	43201.4	19701.11
O-dodecanoyl-carnitine (acyl-C12)	168289.7	111994.3	256219.4	164600.3	152656.6	183153.2	54365.46	248280.9	146822.4	357366.2	167434.2	75869.38	28150.99	408898.5	94225.01	65487.57	195740.2	160477.4	246629.5	207471.3	129353.4	128627	185086.3	152977.1	60051.32	170256	110927.2	291880.4	134302	216695.8	118958.8	61575.51	63499.96	186610.5	419125.8	264295.2	108968.7	118610.7	296624	313109.7	116237.1	69979.73	183563.8	267490.5	150802.5	150685.1	76061.46	355141.8	485226.2	78923.55	209337	122853.6	89919.34	389717	184815.6	181069.4	63662.66	89933.23
O-dodecenoyl-carnitine (acyl-C12:1)	63694.59	47533.7	70277.89	53207.17	56837.69	55263.09	30897.41	93101.48	39875.25	86618.53	46831.57	14190.33	10943.35	87585.65	42081.8	22026.05	53102.64	84584.43	75029.11	70339.21	32782.46	46426.39	53719.03	33619.64	26704.3	36458.97	34208.38	70630.24	28197.95	64591.93	46785.31	14942.36	19902.91	47642.25	98615.04	71282.84	35418.14	26923.92	63558.48	47758.17	61363.73	22045.95	41280.3	70554.23	39816.27	40216.55	35407.93	117774.7	91035.81	37820.9	78813.34	24851.73	24598.31	91466.01	41279.7	54253.84	31516.35	40501.23
O-tetradecanoyl-L-carnitine (acyl-C14)	711880.1	461689.9	714438.6	549457.9	520868.8	476014.3	203762.5	729778	309550.2	967033.2	423876.2	210610.4	162555.5	1064400	249328.5	197515.8	439734.6	662088.9	821668.6	368041.2	300782.3	350423.1	456348.9	322695	304812.8	501794.4	502757.7	481825.2	376796	730590.8	244598.1	230365.6	159134.3	576344.2	832367.7	1003298	347537.3	373779.4	411777.5	713713.8	625217.1	210911.1	356398.8	832409.8	313589.9	173609.9	210486.2	1071799	601818.2	128149.1	468997	312057.5	259772	548572.9	322747.6	421918.5	135696.5	160984.4
Tetradecenoyl Carnitine (acyl-C14:1)	308213.2	211950.6	352111	209681.9	311311	350402.5	84591.15	425079.2	167674.7	409239.8	273735.6	85185.35	54377.75	463071.8	170614.7	116749.1	256111.5	430204.7	259570	285686.9	228049.6	224607.3	303890.6	125102.4	112276.2	205093.2	216752.4	403937	210071.8	322739	325442.5	93210.87	82708	237709.7	655079.4	579949.6	123871.9	113136.2	283077.1	307029.5	254768.5	101616	201578.5	430063.7	220301.9	154983	94416.16	532370.8	371803.7	65184.19	391167.8	128564.2	149941.3	373894.2	147283.2	239941.7	91249.69	138770.1
L-Palmitoylcarnitine (acyl-C16)	946960.7	697601.6	1348320	677121.8	698855.1	679798.2	367112.4	1114360	741651	1197076	784224.5	812796.7	256771.6	1385145	819307.2	688304.4	824192.2	523843.6	2154891	851799.8	873063.9	576332.2	901944.5	1272820	878925.9	1317705	746081.5	900105.3	432812.8	952250.8	360290.4	324575.7	487547.6	827159.8	1220219	1576426	540260.2	521514.2	1005140	1184989	975283	366430.1	755920	1469916	707072.7	606154.6	727983.5	1462318	1536251	631087.8	706467.3	572905.1	420954.6	1179809	859178.7	726052.6	470058.7	472638.9
Hexadecenoyl-carnitine (acyl-C16:1)	291700.8	155626	278095.2	163481.8	178743.9	206254.2	95201.77	257997.2	219124.9	265318.9	193031.8	161799.3	43288.86	470596.4	95359.66	145416.7	288918.1	250128.4	319788.4	164425.8	171814.7	169558.8	180484.8	183166.5	149124.9	193849.6	198855.1	245750.1	174495.8	227241.4	149874	131218.6	115600.4	302954.7	571193.5	521775.5	208213.2	141388.2	160346.8	375382.6	294643.3	76112.75	151262.7	291138.7	244050	145992.8	167400.3	440712.8	395234.3	159475.4	230970.8	102316.3	127577.2	350783.6	195939.7	239036.2	94550.88	96669.91
Octadecanoyl-L-carnitine (acyl-C18)	256188.8	213241.4	337403.1	151402	256329.8	355514.3	188650.4	258627.2	214374.1	289121.2	272259.4	494837.3	165614.2	414701.4	415991.6	260129.1	235523	202415.2	553800.1	440779.9	295451.3	382321.3	352344.8	473530.3	380108.8	477537.8	424015	545328.1	131317.2	187590.9	97162.91	143106.5	129161.4	236119.1	297247.2	274553.5	130973.9	129046.3	277308.3	307236.9	237985.5	145098	246040.8	390133.4	236271.5	329663.7	172401.4	306212.2	331259.2	248732.8	219800	271255.5	191199.9	337628.2	341988.8	243741.2	205978	165900
O-octadecenoyl-L-carnitine (acyl-C18:1)	456807.7	305393.6	324241.4	316484.2	406332.8	324613.4	182968.1	336672.3	417968.2	518971.9	299287.6	404491.6	93043.18	703413.9	216137.7	322807.5	371853.4	362602.3	890952.2	249461.5	357594.4	209877.8	363280.9	632215.6	213553.8	410524.2	294835.6	452863.5	292498.1	479578.6	332548.1	229558.5	276291.3	596959.6	735252.5	887751.3	253678.1	241720.4	403869.3	502978.1	556267.8	239087.1	378997.1	584022.4	334158	379932.8	383857.5	584056.4	603418.9	407396.1	266816.6	334085	220196.7	786277.7	512387.2	403303.1	307505.5	298138.4
acyl-C18:2 (Linoleoyl-CoA)	448678.8	552718.1	849063.6	352852.2	602199.1	725345.9	288600.7	664539.2	525274.4	1170580	898877.9	689157.1	141867.9	946728.2	312238.3	589810.5	576054.7	690191.7	1583424	560809.2	790555.8	408849	565709.8	546739.1	237832.9	464393.8	362642.8	490930.9	604286.2	931663.8	498318.2	310190.9	715789	963477.1	1106858	1404860	508287.6	357180.2	1258741	843658.8	877922.2	889528.4	704266.2	1637822	575646.7	750130.1	549376.2	1357974	895857.5	1086717	663470	718539.5	818023.1	1219409	959867.2	576146.8	531532.4	384959.2
acyl-C18:2-OH	310843	386221.4	205963.3	228532	291330.8	394069.3	257798.7	196252.7	41968.57	151274.9	131568	64082.11	204208.5	344359.3	429085.8	70775.31	95732.53	199107.9	126451	313434.1	204796.8	194997.8	239369.6	67352.34	327203	139588.7	417005.5	312091.3	187241.8	351312.2	416169.7	86914.22	27668.84	174962.4	285862.9	302332	30093.68	33268.77	53395.5	102335.8	200050.8	79016.99	94582.62	163327.9	127458	94804.48	26736.55	161264	95313.34	45887.58	163519.4	108805	78648.52	201783.6	125052.6	127566.4	72624.67	102352.4
acyl-C20:4	703782.9	559598.7	748784.8	293043.4	877029.4	721376.3	394278.2	650423.2	389302.2	986775.1	1122608	497565.5	180533.9	1365047	360762.1	700298.6	823423.3	914886.7	1231128	766524.2	683706.3	581627.9	607744.5	550128	467577.9	536277.2	325157.4	636770.8	438417.4	982103.7	419833.8	270078.5	562293.2	711700.8	456229.6	1093470	504212.9	436713.9	894711.5	1129715	833653.8	688391.7	625822.8	1648441	577918.5	740556.5	793044.8	1331265	1331691	1130928	978357.7	612955.9	991726.1	951932.8	603309.9	825806.2	822315.9	410141.6
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	CmpdID	parent	medRt
L-alanine	C00041	90.05479	0.6630817
L-arginine	C00062	175.1188	0.617662
L-asparagine	C00152	133.0604	0.6738309
L-aspartate	C00049	134.0446	0.656076
L-cysteine	C00097	122.0269	0.66649
L-glutamate	C00025	148.0603	0.6530521
L-glutamine	C00064	147.0762	0.6548001
glycine	C00037	76.03922	0.654555
L-histidine	C00135	156.0767	0.6028917
L-leucine/isoleucine	C00123	132.1016	0.6864028
L-lysine	C00047	147.1127	0.6068297
L-methionine	C00073	150.0582	0.6837804
L-phenylalanine	C00079	166.086	0.6859733
L-proline	C00148	116.0704	0.6832296
L-serine	C00065	106.0498	0.6506746
L-threonine	C00188	120.0654	0.6625522
L-tryptophan	C00078	205.0968	1.726202
L-tyrosine	C00082	182.081	0.6845775
L-valine	C00183	118.086	0.6645155
L-cystine	C00491	241.0304	0.6475593
Adenosine	C00212	268.1033	0.6850875
GMP	C00144	364.0643	0.6833833
Guanosine	C00387	284.0979	0.6814273
Guanine	C00242	152.0563	0.6841465
CTP	C00063	483.9922	1.716512
Thymidine	C00214	243.1006	0.6799446
UDP	C00015	405.0081	0.8329607
Inosine	C00294	269.0872	0.6843874
Hypoxanthine	C00262	137.0458	0.6839409
Xanthine	C00385	153.0406	0.6864676
Allantoate	C00499	177.0608	0.6128727
5-Hydroxyisourate	C11821	185.032	0.6478618
5'-Phosphoribosyl-N-formylglycinamide	C04376	315.058	0.6781093
5-6-Dihydrothymine	C00906	129.0658	0.659045
Pyridoxamine 5'-phosphate	C00647	249.0628	0.6428205
Nicotinamide	C00153	123.0551	0.6818901
Flavin mononucleotide	C00061	457.1109	1.732194
NADP+	C00006	744.0807	0.7422506
NAD+	C00003	664.1145	0.6676856
6-Phospho-D-gluconate	C00345	277.0313	0.6821211
Cys-Gly	C01419	179.0481	0.6707479
gamma-Glutamyl-Se-methylselenocysteine	C05695	313.0285	0.7119477
gamma-L-Glutamyl-D-alanine	C03738	219.0972	0.6896885
gamma-Glutamyl-gamma-aminobutyrate	C15767	233.1127	0.6875285
gamma-L-Glutamylputrescine	C15699	218.1494	0.5960278
(5-L-Glutamyl)-L-glutamine	C05283	276.1182	0.6597677
L-Homocysteine	C00155	136.0426	0.6820152
Dimethylglycine	C01026	104.0705	0.6597437
S-Adenosyl-L-homocysteine	C00021	385.1277	0.6809893
S-Adenosyl-L-methionine	C00019	399.1432	0.6125816
Ornithine	C01602	133.0971	0.5985056
L-Citrulline	C00327	176.1027	0.6536529
Putrescine	C00134	89.10725	0.595569
Spermidine	C00315	146.165	0.5902761
Spermine	C00750	203.2227	0.5964855
Homocarnosine	C00884	241.1292	0.599442
Carnosine	C00386	227.1133	0.5974615
5-Guanidino-2-oxopentanoate	C03771	174.0871	0.6786373
Creatine	C00300	132.0766	0.6612084
Creatinine	C00791	114.066	0.6564971
N-Acetylornithine	C00437	175.1075	0.6802226
Guanidinoacetate	C00581	118.0611	0.6513535
5-6-Dihydrouracil	C00429	115.0502	0.6802495
Pantetheine 4--phosphate	C01134	359.1029	1.704096
Hypotaurine	C00519	110.0268	0.6556107
(R)-S-Lactoylglutathione	C03451	380.1112	0.6828461
Indole	C00463	118.0649	1.788876
Indole-3-acetaldehyde	C00637	160.0756	1.725097
Indole-3-acetate	C00954	176.0735	1.726241
Indoxyl	C05658	134.0599	1.837229
6-Hydroxykynurenic acid	C08480	206.0445	1.736925
Anthranilate	C00108	138.0547	0.6722212
Picolinic acid	C10164	124.0404	0.5930691
L-Adrenaline	C00788	184.0972	1.818735
Ectoine	C06231	143.0814	0.6773733
Sphingosine	C00319	300.289	2.002273
Acetylcholine	C01996	146.1174	0.6680464
Choline	C00114	104.1068	0.6452001
L-Carnitine	C00318	162.1123	0.6503645
acetyl-carnitine (acyl-C2)	C02571	204.1228	0.6827303
propionyl-carnitine (acyl-C3)	C03017	218.1383	0.6840616
butanoyl-l-carnitine (acyl-C4)	C02862	232.1538	0.6819857
acyl-C4-OH	HMDB13127	248.1485	0.6820417
acyl-C4-DC	HMDB13133	262.1278	0.6811612
acyl-C5:1	HMDB02366	244.1538	1.735794
acyl-C5-OH	ac107	262.1641	0.6825615
hexanoyl-L-carnitine (acyl-C6)	HMDB00756	260.185	1.769698
acyl-C6-DC	ac109	290.1593	1.728821
L-octanoylcarnitine (acyl-C8)	HMDB00791	288.2162	1.827896
octenoyl-l-carnitine (acyl-C8:1)	ac111	286.2005	1.802232
O-Decenoyl-L-carnitine (acyl-C10:1)	CID57357170	314.2317	1.857832
O-dodecanoyl-carnitine (acyl-C12)	HMDB02250	344.2789	1.950289
O-dodecenoyl-carnitine (acyl-C12:1)	HMDB13326	342.2635	1.916315
O-tetradecanoyl-L-carnitine (acyl-C14)	HMDB05066	372.3102	2.005821
Tetradecenoyl Carnitine (acyl-C14:1)	HMDB13329	370.2945	1.971891
L-Palmitoylcarnitine (acyl-C16)	C02990	400.3414	2.068696
Hexadecenoyl-carnitine (acyl-C16:1)	HMDB06317	398.3259	2.020243
Octadecanoyl-L-carnitine (acyl-C18)	HMDB00848	428.3729	2.178835
O-octadecenoyl-L-carnitine (acyl-C18:1)	HMDB06351	426.3572	2.087843
acyl-C18:2 (Linoleoyl-CoA)	HMDB01064	424.3413	2.033248
acyl-C18:2-OH	ac123	440.3362	1.982875
acyl-C20:4	ac125	448.3409	2.027281
METABOLITES_END
#END