#METABOLOMICS WORKBENCH micaelaroy_20211228_053532_mwtab.txt DATATRACK_ID:3013 STUDY_ID:ST002037 ANALYSIS_ID:AN003313 PROJECT_ID:PR001288
VERSION             	1
CREATED_ON             	January 3, 2022, 8:02 am
#PROJECT
PR:PROJECT_TITLE                 	Irradiation causes alterations of polyamine, purine and sulfur metabolism in red
PR:PROJECT_TITLE                 	blood cells and multiple organs
PR:PROJECT_SUMMARY               	Investigating the metabolic effects of radiation is critical to understand the
PR:PROJECT_SUMMARY               	impact of radiotherapy (e.g., for bone marrow irradiation prior to hematopoietic
PR:PROJECT_SUMMARY               	stem cell transplantation in the clinic or in laboratory studies), space travel,
PR:PROJECT_SUMMARY               	and exposure to environmental radiation. In patients undergoing hemopoietic stem
PR:PROJECT_SUMMARY               	cell transplantation, iron overload is a common risk factor for poor outcomes.
PR:PROJECT_SUMMARY               	Previous studies assert that both irradiation and iron independently modulate
PR:PROJECT_SUMMARY               	tryptophan and indole metabolism of the microbiome, which may in turn impact
PR:PROJECT_SUMMARY               	host immune response. However, no studies have interrogated the multi-organ
PR:PROJECT_SUMMARY               	effects of these treatments concurrently. Herein, we use a model that
PR:PROJECT_SUMMARY               	recapitulate transfusional iron overload, a condition often observed in
PR:PROJECT_SUMMARY               	chronically transfused patients with thalassemia, sickle cell disease, or
PR:PROJECT_SUMMARY               	myelodysplastic syndrome. We applied an omics approach to investigate the impact
PR:PROJECT_SUMMARY               	of both iron load and irradiation on the host metabolome. Our results revealed
PR:PROJECT_SUMMARY               	dose-dependent effects of irradiation in red blood cells (RBC), plasma, spleen,
PR:PROJECT_SUMMARY               	and liver energy and redox metabolism. Increases in polyamines and purine
PR:PROJECT_SUMMARY               	salvage metabolites were observed in organs with high oxygen consumption
PR:PROJECT_SUMMARY               	including the heart, kidney, and brain. Irradiation also impacted the metabolism
PR:PROJECT_SUMMARY               	of the duodenum, colon, and stool, suggesting a potential effect on the
PR:PROJECT_SUMMARY               	microbiome. Iron infusion affected the respose to radiation in the organs and
PR:PROJECT_SUMMARY               	blood, especially in RBC polyamine metabolism and spleen antioxidant metabolism,
PR:PROJECT_SUMMARY               	and affected glucose, sulfur (especially methionine and glutathione systems) and
PR:PROJECT_SUMMARY               	tryptophan metabolism in the liver, stool, and brain. Together, the results
PR:PROJECT_SUMMARY               	suggest that radiation impacts metabolism on a multi-organ level with a
PR:PROJECT_SUMMARY               	significant interaction of host iron status.
PR:INSTITUTE                     	University of Colorado Anschutz Medical Campus
PR:LAST_NAME                     	Roy
PR:FIRST_NAME                    	Micaela
PR:ADDRESS                       	13001 E 17th Pl, Aurora
PR:EMAIL                         	micaela.roy@cuanschutz.edu
PR:PHONE                         	9259977554
#STUDY
ST:STUDY_TITLE                   	Irradiation causes alterations of polyamine, purine and sulfur metabolism in red
ST:STUDY_TITLE                   	blood cells and multiple organs (Liver)
ST:STUDY_SUMMARY                 	Investigating the metabolic effects of radiation is critical to understand the
ST:STUDY_SUMMARY                 	impact of radiotherapy (e.g., for bone marrow irradiation prior to hematopoietic
ST:STUDY_SUMMARY                 	stem cell transplantation in the clinic or in laboratory studies), space travel,
ST:STUDY_SUMMARY                 	and exposure to environmental radiation. In patients undergoing hemopoietic stem
ST:STUDY_SUMMARY                 	cell transplantation, iron overload is a common risk factor for poor outcomes.
ST:STUDY_SUMMARY                 	Previous studies assert that both irradiation and iron independently modulate
ST:STUDY_SUMMARY                 	tryptophan and indole metabolism of the microbiome, which may in turn impact
ST:STUDY_SUMMARY                 	host immune response. However, no studies have interrogated the multi-organ
ST:STUDY_SUMMARY                 	effects of these treatments concurrently. Herein, we use a model that
ST:STUDY_SUMMARY                 	recapitulate transfusional iron overload, a condition often observed in
ST:STUDY_SUMMARY                 	chronically transfused patients with thalassemia, sickle cell disease, or
ST:STUDY_SUMMARY                 	myelodysplastic syndrome. We applied an omics approach to investigate the impact
ST:STUDY_SUMMARY                 	of both iron load and irradiation on the host metabolome. Our results revealed
ST:STUDY_SUMMARY                 	dose-dependent effects of irradiation in red blood cells (RBC), plasma, spleen,
ST:STUDY_SUMMARY                 	and liver energy and redox metabolism. Increases in polyamines and purine
ST:STUDY_SUMMARY                 	salvage metabolites were observed in organs with high oxygen consumption
ST:STUDY_SUMMARY                 	including the heart, kidney, and brain. Irradiation also impacted the metabolism
ST:STUDY_SUMMARY                 	of the duodenum, colon, and stool, suggesting a potential effect on the
ST:STUDY_SUMMARY                 	microbiome. Iron infusion affected the respose to radiation in the organs and
ST:STUDY_SUMMARY                 	blood, especially in RBC polyamine metabolism and spleen antioxidant metabolism,
ST:STUDY_SUMMARY                 	and affected glucose, sulfur (especially methionine and glutathione systems) and
ST:STUDY_SUMMARY                 	tryptophan metabolism in the liver, stool, and brain. Together, the results
ST:STUDY_SUMMARY                 	suggest that radiation impacts metabolism on a multi-organ level with a
ST:STUDY_SUMMARY                 	significant interaction of host iron status.
ST:INSTITUTE                     	University of Colorado Anschutz Medical Campus
ST:LAST_NAME                     	Roy
ST:FIRST_NAME                    	Micaela
ST:ADDRESS                       	13001 E 17th Pl, Aurora, CO 80045
ST:EMAIL                         	micaela.roy@cuanschutz.edu
ST:PHONE                         	303-724-3339
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	1	Treatment:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM10-1
SUBJECT_SAMPLE_FACTORS           	-	2	Treatment:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM10-2
SUBJECT_SAMPLE_FACTORS           	-	3	Treatment:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM10-3
SUBJECT_SAMPLE_FACTORS           	-	4	Treatment:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM10-4
SUBJECT_SAMPLE_FACTORS           	-	6	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM10-5
SUBJECT_SAMPLE_FACTORS           	-	7	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM10-6
SUBJECT_SAMPLE_FACTORS           	-	8	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM10-7
SUBJECT_SAMPLE_FACTORS           	-	9	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM10-8
SUBJECT_SAMPLE_FACTORS           	-	10	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM10-9
SUBJECT_SAMPLE_FACTORS           	-	11	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM10-10
SUBJECT_SAMPLE_FACTORS           	-	13	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM10-11
SUBJECT_SAMPLE_FACTORS           	-	14	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM10-12
SUBJECT_SAMPLE_FACTORS           	-	15	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM10-13
SUBJECT_SAMPLE_FACTORS           	-	16	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM10-14
SUBJECT_SAMPLE_FACTORS           	-	17	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM10-15
SUBJECT_SAMPLE_FACTORS           	-	18	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM10-16
SUBJECT_SAMPLE_FACTORS           	-	19	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM10-17
SUBJECT_SAMPLE_FACTORS           	-	20	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM10-18
SUBJECT_SAMPLE_FACTORS           	-	21	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM10-19
SUBJECT_SAMPLE_FACTORS           	-	22	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM10-20
SUBJECT_SAMPLE_FACTORS           	-	23	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM10-21
SUBJECT_SAMPLE_FACTORS           	-	24	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM10-22
SUBJECT_SAMPLE_FACTORS           	-	25	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM10-23
SUBJECT_SAMPLE_FACTORS           	-	26	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM10-24
SUBJECT_SAMPLE_FACTORS           	-	27	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM10-25
SUBJECT_SAMPLE_FACTORS           	-	28	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM10-26
SUBJECT_SAMPLE_FACTORS           	-	29	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM10-27
SUBJECT_SAMPLE_FACTORS           	-	30	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM10-28
SUBJECT_SAMPLE_FACTORS           	-	31	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM10-29
SUBJECT_SAMPLE_FACTORS           	-	32	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM10-30
SUBJECT_SAMPLE_FACTORS           	-	33	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM10-31
SUBJECT_SAMPLE_FACTORS           	-	34	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM10-32
SUBJECT_SAMPLE_FACTORS           	-	35	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM10-33
SUBJECT_SAMPLE_FACTORS           	-	36	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM10-34
SUBJECT_SAMPLE_FACTORS           	-	37	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM10-35
SUBJECT_SAMPLE_FACTORS           	-	38	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM10-36
SUBJECT_SAMPLE_FACTORS           	-	39	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM10-37
SUBJECT_SAMPLE_FACTORS           	-	40	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM10-38
SUBJECT_SAMPLE_FACTORS           	-	41	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM10-39
SUBJECT_SAMPLE_FACTORS           	-	42	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM10-40
SUBJECT_SAMPLE_FACTORS           	-	43	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM10-41
SUBJECT_SAMPLE_FACTORS           	-	44	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM10-42
SUBJECT_SAMPLE_FACTORS           	-	45	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM10-43
SUBJECT_SAMPLE_FACTORS           	-	46	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM10-44
SUBJECT_SAMPLE_FACTORS           	-	47	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM10-45
SUBJECT_SAMPLE_FACTORS           	-	48	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM10-46
SUBJECT_SAMPLE_FACTORS           	-	49	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM10-47
SUBJECT_SAMPLE_FACTORS           	-	50	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM10-48
SUBJECT_SAMPLE_FACTORS           	-	51	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM10-49
SUBJECT_SAMPLE_FACTORS           	-	52	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM10-50
SUBJECT_SAMPLE_FACTORS           	-	53	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM10-51
SUBJECT_SAMPLE_FACTORS           	-	54	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM10-52
SUBJECT_SAMPLE_FACTORS           	-	55	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM10-53
SUBJECT_SAMPLE_FACTORS           	-	56	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM10-54
SUBJECT_SAMPLE_FACTORS           	-	57	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM10-55
SUBJECT_SAMPLE_FACTORS           	-	58	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM10-56
SUBJECT_SAMPLE_FACTORS           	-	59	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM10-57
SUBJECT_SAMPLE_FACTORS           	-	60	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM10-58
#COLLECTION
CO:COLLECTION_SUMMARY            	At day +4 post irradiation, mice were euthanized and tissue was collected,
CO:COLLECTION_SUMMARY            	weighted, and stored at -80C until further processing.
CO:SAMPLE_TYPE                   	Liver
#TREATMENT
TR:TREATMENT_SUMMARY             	After one week of acclimatization in a pathogen-free facility, cohorts of mice
TR:TREATMENT_SUMMARY             	were retro-orbitally infused with phosphate buffer saline (PBS) or 12.5 mg of
TR:TREATMENT_SUMMARY             	iron dextran (Henry Shein Animal Health, Dublin, OH), twice a week for 2 weeks
TR:TREATMENT_SUMMARY             	for a total of 50 mg of iron. After 2 days of rest, mice were then divided in
TR:TREATMENT_SUMMARY             	groups and irradiated with 7, 8, 9, 10, 11 Gy of C-137 (n=5 per group). Total
TR:TREATMENT_SUMMARY             	dose was split in 2 doses 3 hours apart.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Tissue was extracted in 1mL of methanol:acetonitrile:water (5:3:2, v/v/v).29
SP:SAMPLEPREP_SUMMARY            	After vortexing at 4°C for 30 min, extracts were separated from the protein
SP:SAMPLEPREP_SUMMARY            	pellet by centrifugation for 10 min at 10,000g at 4°C and stored at −80°C
SP:SAMPLEPREP_SUMMARY            	until analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Phenomenex Kinetex C18 (150 x 2.1mm, 2.6 um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	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	223110800	248288300	265188400	175558000	274858200	256033700	219109600	244978300	183781400	193971800	197624100	211030800	195203900	247083500	223015300	231272500	184355300	143116200	170504700	220721400	183429800	158927000	132255700	188228900	247030900	210894300	160482800	168255000	222066700	180781000	249137200	181509100	196964900	280974800	230873800	268522400	239620100	198693100	177168300	202265000	217443900	199502500	322198600	236686000	219576600	263007600	221019100	191977600	197135900	185204500	155100100	204800800	189940300	221662700	210909400	228547700	229505600	119100400
L-asparagine	2304526	2102970	2185101	1905053	9272438	9884804	5837878	6790522	6812144	1604990	1801564	2435670	1278787	9507464	5435868	5853382	5682778	3611548	1962942	2268531	1669214	2024236	1884063	6842796	5215642	6757928	5636632	7091242	1656478	2013203	1652087	1845133	2189386	9384521	6289224	10279730	7666818	7858610	1704225	2526846	2067534	1614484	1516173	8257688	8892728	7263328	6721392	9863781	2196698	1943907	2409197	2119441	2298886	7266556	6487872	4344212	4674768	4013031
L-aspartate	3020999	3264289	1891103	4728734	7780608	6944598	3673871	3977679	6759674	3342523	4008091	6537692	7981832	10350080	5909914	9229169	10753730	7134778	7430992	11386020	2901719	8046330	2993691	7899302	9971349	9118814	4882050	6927598	3129682	3838720	5917184	6602234	5412468	9033595	11273880	10149230	5928254	5795354	5530884	4705940	4150708	7110532	10161560	10611240	10428120	7326820	7868214	11929080	5246974	8072916	8893181	10487520	5077422	13740550	11622960	9067505	6703694	15124600
L-cysteine	4570200	5177162	6363764	5646334	7267098	7080764	9507029	11904780	9356373	5009762	3852950	4230932	4238102	20394250	11502210	14334690	11408250	12681980	2877250	3698656	4291966	4115760	3309973	11563690	12642900	16490790	10033930	15219740	6691798	5528780	6697738	5229322	5765182	15413790	2860754	14727190	17343510	11118250	5960082	7456580	5683074	3897063	6604940	13173500	13344320	21862890	16973840	15720020	6449842	4905573	5228235	4005104	4675058	13625430	12046240	13389450	12626630	5115988
L-glutamate	107903100	103862000	97893700	80253550	114269700	112376200	105863400	102285800	103311600	90348200	68705090	90388700	83218100	111129500	81713730	87945860	79493350	72354180	97552580	79494700	71520120	74363150	54632330	85562300	90595580	90047850	73632680	88367000	108798200	118544600	97046250	84118980	112891000	157923500	141999600	131613600	118424600	109408700	139761100	117453600	74085620	70550520	117110500	147211000	116692100	122080400	114236100	109911700	70237980	85950710	94589290	74691910	66557620	93351390	98486950	83965910	90871590	126975000
L-glutamine	244079300	173069200	166049900	187661300	208223500	174272300	178410200	155147300	175127100	196145500	140063400	148206000	152901700	195420700	181298100	195780500	181615100	143307600	194338800	142920300	135935200	175919800	162761300	206814000	118099600	153268200	155720700	152097000	215889600	144959900	139848800	153028500	180904500	185003500	222746800	150995900	158766100	189344300	151613800	159928300	138181200	140221300	185379500	167695900	172029200	139077100	177799300	148443500	166894000	135049900	119477400	174177600	169597800	228715700	142505300	173528800	196694100	175920500
glycine	12946590	16841260	17408430	16144240	20280990	20970080	17814860	16711690	16286860	16221290	15320720	16330060	14717040	17956300	16960730	21566200	15912180	16372700	11179490	15467420	13656940	13610160	10943040	16818050	15464390	16809670	14854470	14610790	16845050	13202870	16128900	14942120	14948300	21070150	24252480	21733590	20175870	19922640	14308090	16527870	19182750	13354040	17539110	18792420	17633800	16562460	18937890	19562050	15046270	12218200	11068690	16160550	16721270	18558570	17995440	15913460	17096920	12047280
L-histidine	28118430	27712300	24712110	21802780	26110270	33781760	29195040	26869230	26319870	22014850	29623040	28333790	23741990	30614210	26995590	23000090	26053040	22000740	21673020	24509030	20180640	28990860	21701730	22343170	18977070	21550290	29217170	31129420	35341170	25189580	23095490	27721100	29124930	31495740	28648570	38726660	35153260	32821360	23768700	24706230	26256220	19164960	31147410	32850750	32399970	21244640	27120100	40316310	25396610	23898010	18773210	31675790	25842050	38361870	25924170	17671450	18006560	20842400
L-leucine/isoleucine	284883200	273684600	174939200	245963400	473689800	487335100	384324900	374530400	463739000	149995800	205812300	218025300	146441400	534686300	373842900	325944900	355082100	281563700	187879500	169591800	132289700	208382000	208608300	285145800	273516500	299371600	392151800	549018800	193994600	147063500	180937300	217859500	203693800	637729800	676641900	581090400	513772300	519607400	182495700	261171800	191430100	154362800	186459400	437822100	455063000	462178600	495606600	677086500	164042100	176129400	171983000	206490500	251372600	545821500	458910600	305032600	284491900	346459100
L-lysine	36290700	46156700	42218210	34231020	46797570	62106300	53507500	62159250	47640830	23892180	42474400	34587460	25308830	62043090	35812880	29925030	35460590	30244230	18557160	24296040	28387130	40941100	39635430	34852050	23592200	29460650	52785400	45482370	35680490	30230450	32102190	45793620	44657870	59431830	63600670	73794010	76958280	71739370	28426790	40321640	27901710	30093540	64115100	51198150	64111950	33583230	55162130	75540790	24190630	22460690	30809310	30339760	39395430	60870510	45043870	31227970	32123020	40327200
L-methionine	25500050	19235550	16535910	19259630	64843120	58243650	44188580	41274380	57109280	12846160	16628950	12781400	9520910	64426070	32644890	34717490	37620300	20837890	14615020	11492010	11070770	13929780	16008390	45034000	24128080	32270530	57279030	73630460	19195210	13798150	17230260	14745430	15397740	76304380	91421760	81233980	67734010	69874720	16867470	18283480	10589930	23161180	19557060	50568330	58164430	46029380	52841390	81360340	14782690	10778050	12629040	13838020	22815850	69099130	58376780	35127860	33069920	40674140
L-phenylalanine	33232790	30619810	36239660	31606360	86090060	84878180	64501400	97233110	70611860	30828930	30685040	35885540	21658230	105196200	72048900	53781220	59502460	50332030	31291650	30917650	30354800	36903470	31719630	77813290	65039780	73273740	84718640	90291580	19591300	21687620	26171720	22670930	33068690	94253310	107410400	107676400	105995800	80792830	24797050	32723870	24607990	20295340	20259600	86620380	97115560	87527530	80540440	103405000	35341120	33652600	30651160	32231310	38582170	83991160	100688200	61769710	55387270	56754520
L-proline	69672360	78537160	71960700	67459380	135927900	207663000	152137300	147227100	124907100	54169730	71637500	58016180	38565410	194516300	134982000	138212300	124432400	80503660	47529840	53942090	47081810	59810990	48506240	107491400	106860000	99320420	101371600	127235500	73878600	53837400	54603040	59865540	63156020	189903800	276897700	230531700	227521000	169778400	39065170	63684320	55065380	48395640	66799200	153004300	168368100	136344700	141486200	218295500	64328170	60748940	64487720	63465960	68686400	151594500	153601600	91191430	88276320	104943600
L-serine	4326623	4534546	2717810	3884513	9706255	12221980	5514584	4631382	8842439	3359089	4874120	6019982	6062602	9629995	7516948	10038500	10848160	5395618	4595332	5535976	5463224	6100922	5401944	8262092	7894318	10597590	9061638	11773360	5187502	5389484	3887418	6781976	6389740	10051860	10064900	10520080	12328270	10527920	4862562	5240514	5532922	5416902	5692088	8566564	11190860	7874326	8896313	15091340	4371605	5413100	4436418	6271516	7212782	12254990	10433730	5669474	5686518	6085470
L-threonine	14973930	18204060	14492880	12419560	32682730	39043020	27333880	26989630	28190440	13931980	14801940	17021110	10627840	36316320	21954310	27412650	28594050	19021040	10529760	14787330	12197420	14869950	11760650	25857380	21044250	25416190	24288180	30847070	16525310	16432830	14665960	17517720	16492760	39705450	42083160	37274220	42854880	35727050	14047550	18374700	17820810	12063630	17481370	30905230	33490110	28797170	31180790	39385540	14008220	15264830	10486470	17450590	17141800	37490750	31024410	19847540	19588710	19681470
L-tryptophan	16514900	23386890	18774960	14072350	43958170	53559670	36673140	46256100	36680390	15707640	20559250	17897490	12917100	58066220	35346780	29578710	37968900	22063630	16724960	18688450	13821890	17881970	17431870	31484950	27875460	29284750	29331520	39456880	18221700	14544740	18765760	21237310	19522410	58055960	63343380	62002430	60425290	42772090	17318800	21150560	17426020	12172630	12737400	47310210	53887070	39056420	46958630	63618480	18169980	17770560	21554360	15389040	21189540	47332200	46537780	29785840	31059070	29429500
L-tyrosine	49012670	35975280	23240440	33872680	88339480	117771300	61789390	53450240	87850870	22280490	24247960	27422060	12671540	95307050	66482560	52643710	64582650	38875520	30623150	22509600	21201960	25685630	27193450	73675640	38105380	57173200	60734880	88255180	34528220	32285460	24981790	28046510	35529180	115352200	116315600	126394300	90911840	105707300	30926040	38334320	23345620	22407470	28563410	83928490	88933900	73606950	79737190	137463000	31949030	35259180	24060310	30001370	36933990	92667170	78511060	45881060	41793040	51879980
L-valine	381062400	379072500	437519500	513506200	355474800	361656000	311505400	367591700	289834500	611693400	664145000	358484700	672350700	300215700	429687700	414789900	573534900	482448600	406163600	521522200	577825700	495459000	403607400	269776000	351779600	340949000	340165300	702041500	806531100	746715600	802338300	756666800	668214800	418423000	387845000	669249600	379218300	691470000	974629400	574002800	524548300	605747100	824947000	777034000	455452600	604043300	552827800	807585900	774604500	626847200	608444900	900375700	1115037000	392184900	332920800	207339600	151666900	195745500
AMP	29185510	25514950	46021360	20263550	12640530	17271010	31638340	28168990	18536450	23843580	18753930	30347270	27169900	21014070	30924100	15898720	10450380	28211950	24192170	32487910	29419490	57842110	37251520	23316610	20722710	23447820	14905230	10778790	16935840	19143200	17005250	18225200	26418970	16611160	17919510	18727940	12992860	17001700	28269320	44727150	15214360	23795200	33827850	16231280	19844140	23000070	20203370	13211260	24103440	36054820	44515720	19094490	29781720	10309360	17992080	28258830	21085930	27841860
Adenosine	15993640	10676960	7054060	12467810	11977560	12672420	25204140	46562940	30111850	6819242	7170130	14061160	13286530	45694110	54898180	50349420	49375520	103812500	22974350	24194800	8706884	17267360	20516880	24623490	73579240	54089940	32506910	34878080	9008015	4483360	7464830	6275492	9287243	38822160	22356420	27707330	22019170	18676200	9986891	15420810	11720020	12103410	12282140	35854560	28447330	74490180	68449600	29292350	15309610	14301140	14015820	24327620	11851410	21923430	40331600	53088850	61892190	58357200
Adenine	4762464	4004059	4554800	3456425	2898338	4071996	6420898	8139102	3849380	3178571	2598370	3847127	3171079	5448956	6649378	4893460	5283908	9570841	2946910	4145833	2862479	4236918	4094637	4878853	6696694	5615408	4567860	3151981	4252754	3187253	2977266	2901308	3399356	6163822	5086360	5588348	5162370	3967893	2985599	4623732	3261050	3145257	3834289	4747736	4660896	7332574	5707952	3745496	2984619	3207916	4045127	3520433	2907417	3361383	4441758	7524344	5714830	6953544
Guanosine	474599.9	671733.6	573169.6	356989.1	1171145	715043.2	1053586	1558573	1138269	466975.8	457239	401969.5	440667.3	1301270	1219997	973696.5	1021923	1819491	888703.5	784728.6	448007.2	592395.7	597803.7	1265211	1542786	1490093	1833962	2177112	443388.5	377337.1	242223.5	245209.7	290635.1	1101789	1252566	1179025	930733.2	747170.4	486240.7	699726.4	270538.2	544123.6	323759.6	1480798	1265601	1910068	1419563	1141249	653190.8	471606.2	537194.2	578965.3	566386.8	1083268	1393871	1943331	1727822	1977693
Guanine	845681.9	634297.7	583812.8	757632.7	2311104	2891899	1577202	1737852	1659359	588597.8	701732	485539.5	280920	2133032	1008129	1098230	1160823	1022913	561545.4	478133.1	461363.2	571245.2	455477.2	1444202	851767.5	1014423	1852658	2362137	599638.1	399293.2	426114.8	265122.5	555437.8	2312833	3234150	2782751	2024165	2344172	520108.4	555934	410573.6	557384.9	636583	1301410	2119202	1138196	1110415	1792043	490791.2	449621.5	266859.8	270585.3	580946.7	2314320	1869481	1119728	795245.1	1128935
CMP	141702.9	38342.88	203910.5	134331.9	184321.8	99517.44	167213.4	107315.9	168394.7	117707.9	116328.9	109800.3	180710.9	93376.84	163201.2	75042.62	210251.3	156489.3	175042.4	206178.5	276962.6	274086	274561.9	156109.9	276317.7	281301.9	254849	326307.1	114843.9	139708.1	167514.7	163031.8	176638.7	128184.1	65024.93	142588.1	183844.4	125999.6	221602.4	131835.7	95682.97	126440.9	112935.8	230744.6	118091.9	183448	168703	291190.4	191289.6	234209.9	148375.1	118575.2	129600.5	122787.8	154710.9	195963	161355.6	224517
Cytosine	13313.14	17575.85	14632.34	23466.5	336961	277436.7	422584.2	342559.9	461303.8	12052.97	20151.36	15077.92	17391.09	555807.1	116923.7	219819.2	249745.8	322298.8	8621.55	20225.23	18332.4	11396.5	31556.42	229210	349482.2	373281.5	255373.9	140871	16634.89	34646.2	31588.41	18006.49	23065.56	867188.5	29883.41	162435.1	574379.2	828651.1	18162.43	16349.95	12912.86	22520.67	39845.06	187032.6	567646.3	750548.8	703861.1	177825.9	24806.31	4660.297	14341.09	13420.88	30455.23	853907.3	456076.8	296673.2	300684.3	130173.7
UDP	140824.4	84266.1	63400.96	68963.27	87177.63	125181.3	140198.1	111936.1	115843.4	64126.96	111352.1	162101.6	142927.6	123032.2	167193	101764	102006.6	185636	130775.2	137580.6	94458.1	250300.1	181374.7	287796.7	193410.5	229507.9	265615.5	337278.8	108339.5	111962	46461.2	91164.54	117390.6	68839.16	66969.23	137192.7	74756.9	75817.48	66522.9	132046.5	69288.49	89460.5	125081.7	245196.7	142993.4	133896.8	113503.9	184274.3	92165.82	84742.84	146160.2	161129.8	132543.2	130478.2	61336.25	222336.6	149527.4	184433.1
Uracil	1333156	1835360	1208093	946333.4	1932764	2291740	1536482	1882711	1666846	1600551	2025430	1738448	1415564	2211296	1871744	1244636	1968204	1382141	1112894	1851659	1154036	1190055	1441010	2072725	1427249	1849169	2302325	1723104	1630046	1338294	2120678	1805301	1298286	2251096	3200277	1716910	2754009	2459046	1192312	1246848	1800791	1631697	1516649	1923430	2681862	1818790	1823486	2349744	2000846	1337927	2382187	1449350	1778919	2409342	2173708	2968734	3560403	3050626
Allantoate	142278.3	159702.1	169813.7	113548.4	402981.6	535089.2	224964.9	358074.7	311777.5	185312.1	323687.6	185806.4	92946.87	344487.8	189283.3	172158.3	184667.1	138429.5	163998.8	187576.2	141152.8	124004.3	128061.5	220342.8	209490.6	130169.2	168743.9	303447.2	198535.9	189990.2	194425.6	229854.9	198446.2	403993.5	467653.4	306677.4	260423.8	396588.5	156372.2	157310.1	115934.2	213261.5	218754.3	234998.7	424100.8	198755.5	224644.3	342224.2	122808.8	123495.5	174353.5	109594.8	206116.1	283526.2	361821.5	89620.48	183551.4	284929.5
5-Hydroxyisourate	12639180	9973185	11373690	11866140	11828040	10897300	10361490	11115870	9968367	13330210	7422618	10862640	10424730	15306330	12079250	12246560	10789880	9390957	16320410	9752238	8348218	9486125	11045110	13534420	11067180	10833890	10384300	8021244	9991778	7463340	7172094	7925342	11569710	12398210	13278490	9822227	10151300	8335136	11144360	9353838	9443997	6955164	13029740	11016800	9699620	11842540	10056360	11138640	10730190	9213884	8213186	10297710	10526400	13206380	10743410	13227110	12802160	11019060
Pyridoxamine 5'-phosphate	154270	172971.8	214305	173696.4	142205.7	166257.8	102537.4	155036.8	134116.8	151422.2	171298.9	209431.9	160635.2	185256.3	162867.8	123695.1	115314.6	98492.1	189138.4	163297.2	177145.9	186072.4	217503.7	131559.1	115238.2	168826.1	114008.2	49840.28	190394	204964.5	198027.6	221188.5	182140	119941.2	171045.7	147790.8	123949.7	104427.8	233347.7	248717.6	140215.2	142081	112671.8	143040.4	153778.3	137027.6	133341.6	128482.1	162184.9	157645.1	200102	141339.5	141246.2	129850.9	113951.3	117996.9	126264.1	140824.9
Nicotinamide	420365900	275469000	304284000	258811800	234271300	212999200	221438700	231664000	219624000	224419400	233364500	220052700	229269700	135436600	148690900	128522000	174194600	147213400	302799200	232272000	207494700	208546700	314148100	216367100	155328600	188804400	335010300	244021300	368437900	203509100	257987300	208307200	171019200	155709200	220311200	217821500	170841200	197804000	299640700	271297700	216419900	291975500	364233900	215419100	192639300	207982400	223762200	164811100	317578500	269017500	244605300	260419600	237288000	247297000	196323900	239649900	228310400	213590900
Flavin mononucleotide	151412.1	133357	112052.4	113303.2	86512.98	87212.18	118418.9	111962.1	104709.8	134801.7	174399.8	119067.5	91473.41	111823.9	94606.98	72388.8	77148.55	70906.3	100001.9	98569.98	97110.34	115152.1	142923.6	90132.6	68993.34	84603.69	89396.68	93087.82	170707.2	104699.8	106216.4	155690.8	125675.8	78747.01	90454.66	126801.7	110134.5	74846.66	76677.2	96877.41	72902.56	59997.89	110083.3	93916.52	94514.12	55948.83	51853.11	96959.52	87183.25	92366.78	109228.1	85549.86	117893.9	121580.6	91944.98	56928.26	68094.73	71141.99
NAD+	993401.2	2482732	1030918	2614437	1604279	1002692	2103878	1820243	2058412	2611731	2421514	2795714	3067593	3484181	3534448	1968485	2207303	3056579	1982440	2923682	2793339	3497671	2941873	2316516	2828985	1873218	477581.7	380709.5	1978972	2464491	2249021	3274467	3228197	2004022	711062.6	704799.1	943877.7	1157415	2051960	998289.7	2506023	2005679	841577.4	1323579	670426.1	2403322	2035591	2169403	544791.2	1480434	1793824	2328582	1773025	937821.1	1196061	1564633	1106725	1437460
NADH	112366.2	145115.2	153756.4	85606.69	76212.84	66327.79	87971.34	84974.94	53643.2	63003.13	98595.81	76680.79	182551.4	91756.62	100251.1	73375.49	91416.54	77194.32	41658.8	114147.9	49921.64	94802.72	69686.69	51852.89	85579.27	65035.4	14147.38	4159.993	120643.7	213848.5	123683.3	261031.5	244434	142455.5	141784.9	48490.8	57138.6	62431.34	36334.73	77690.7	136887	47986.43	66309.25	42946.17	36762.53	29618.12	43607.93	49935.93	36286.96	27121.75	42103.57	86940.29	35908.91	17695.88	19075.82	23050.41	31044.97	57921.56
D-Rhamnose	430871.9	144618.4	389587.3	88065.12	192478.9	418386.4	72958.9	108354.8	243937.7	91322.26	35508.44	65193.89	44751.93	151676.6	13735.72	87091.85	57973.67	232542.4	76547.59	41900.48	44451.55	37750.07	117486.1	186452.1	115072.2	50094	81381.04	56044.75	52025.69	188465.2	204793.8	84012.41	79957.82	151779.6	25614.37	334437.1	99576.84	47135.68	103559.8	36319.16	177126.4	99221.62	41703.34	25368.94	130912.6	109059.1	48175.53	119056.9	50288.35	21355.24	27391.41	110465.6	81059.66	200007.3	148036.7	76293.09	42498.25	0
6-Phospho-D-gluconate	925029.2	601844.4	517217.7	535144.1	769876.8	952457.1	1260916	1018235	1155706	577826.6	627628.9	803243.9	700012.4	556276.4	859262.6	717203	978385.7	865221.7	847802.9	658927.5	814749.3	1078237	1071576	871886.6	815304.5	918146.2	1462584	707596	722379.4	460770	550008.5	856780.2	939712.2	633943.7	1428425	688366.2	627357.2	810260.1	540694.6	762412.7	539188.9	666249.9	857562	642987.7	611233.2	901610.6	814691	719740.5	630955.2	706719.2	845398.7	679858	579733	693331.9	850990	795722.8	740584.6	1243927
Glutathione	812391200	563511800	466777500	672550900	534295600	433150300	567903400	654681000	555349800	773482500	572190700	485791700	464078800	585525400	649252700	423176800	594444200	556421800	534433400	591327900	582325100	594708200	747780200	674699000	505004800	637848600	579756800	580935600	835570100	481287500	785517900	717920300	773156200	512699100	243850900	494898500	420805300	620883800	658545900	733855400	587636400	540149600	729597100	665636300	441464900	551140000	574894200	547643600	763674900	698506900	485324500	731311100	737200200	503528800	396474500	552319800	465553300	279017400
5-Oxoproline	179531600	140769100	151701400	143091600	145598000	129978700	130475300	120832200	135562900	148292800	104988900	113313100	125034200	154539800	138762200	152808600	134528200	110806700	158423400	110099600	106944700	132618000	120881300	152984000	99911530	117896000	117070400	122998400	166071600	126802900	109364000	122959100	138825100	144443700	173309900	121982900	128290800	148272800	136811200	131144800	105783700	110847200	147909000	151608400	137475600	127181100	133446700	139951900	126647700	117280900	95330730	123003900	131541800	161856300	115841400	145775100	150861600	149010200
Cys-Gly	4651752	3579743	2408956	4294916	3043269	2364241	3033018	3505190	2894361	4400908	3389907	3479557	4268148	3377330	3495404	2611708	3271827	3590420	3168554	3209790	3150659	3620317	4341186	3678558	2210493	2706007	3231773	2430158	4804162	3712466	3205594	4208258	4442920	2641750	1388801	2459755	2424262	3096030	3516685	4420638	3734096	2979635	4683794	3745920	3041468	3131163	3072831	3026697	4581184	4232792	2889107	4159409	3971523	2835371	2264492	3293848	2669404	1572720
gamma-L-Glutamyl-L-cysteine	4254922	2319300	2781558	3006656	4964926	4043774	4540762	7423852	4397421	3887697	2427657	2454376	2301175	6597118	4328222	2808244	3246196	4581544	3508191	3095207	2945253	2964126	4464686	3688072	3023824	3473892	4064623	4737412	4390640	2735353	3297908	3064798	3656357	6391958	1455702	8018208	4698278	5549396	3945890	4994626	2445865	2859455	4450718	10924480	5067224	9025695	7050596	5167846	4460335	4352978	3297654	3599225	4523874	4112185	3059820	6023326	4855060	2185156
gamma-L-Glutamyl-D-alanine	659705.8	319584.6	574155.2	485748.9	927471.7	962404.6	887674.2	911601.4	889223.2	351797.7	336980.1	346196	241628	797061.8	794581.3	525451.7	588315.7	511910.2	497231.7	265294.1	249950.6	273191.2	326115.1	752928.3	458190.2	459324.1	748475.4	642698.2	534328.4	365636.9	292832.8	345480.1	462721.3	1155928	1247822	1098404	933497.3	883962.3	445325	400758.1	358258.1	334988	546406.4	801371.8	786042.5	893164.8	787609	899571	556980.8	447663.9	348002.8	338292	446520.5	833538.3	655797.3	854272.3	616577.2	664047.4
gamma-Glutamyl-gamma-aminobutyrate	1893550	709859.8	1698015	676275.9	1058864	1752308	1832940	1686643	1669982	1030031	810240.1	1212582	803695.5	1757444	1273723	818016.5	1003069	1601943	2030759	1657362	1077452	1145093	1477300	2416328	1882559	1155698	1618240	1460292	1782018	1082797	1209337	1073960	1006737	1850996	1594343	1939013	1417233	1603673	1985676	2132199	1122534	1350777	2607259	3084239	1616386	2573498	2296978	1307413	2167062	2439394	1419191	1389063	1371798	1766994	2146337	2253400	2138729	1361967
gamma-L-Glutamylputrescine	2105708	858391.1	2607928	721960.5	2165752	2370041	3042131	1923585	1305540	1349780	1260461	990513.6	453242.9	1047136	571516.4	191456.9	266309.9	239132.8	1213746	693552.3	1185324	1102482	1624215	2168274	406817.9	754222.4	1497395	2156455	1532320	588085.6	813673.3	330248.9	506839.6	726857.1	1463834	3523185	1460535	1510008	2085274	2176097	253870.2	904033.7	2672220	3401539	1775994	1249996	855071.9	551786	1920718	1313185	1186195	416484.8	1673336	1511561	1181071	1326697	1151344	1124450
(5-L-Glutamyl)-L-glutamine	206634.8	139826.3	230491	93283.38	274569.1	359934.9	321773.6	284791	229885.3	153207.8	67687.43	124977.9	34740.92	284639.6	101324.6	124745.4	142235.8	193849.1	153349.3	77831.81	132775	152177	104437.6	348878	162331.9	184069.2	304326.6	405550.4	69245.12	104953.2	29156.05	39615.13	31180.45	277923.3	163580.9	436733.4	278101.4	234607.3	193203.4	296298.3	0	76757.75	268511	506895.6	356812.9	328251.5	222422.8	107938	273533.1	120813.9	107186.1	5685.442	234588.7	263869.3	252869.1	325163.3	254559.5	170266.6
Cystathionine	254905.5	292417.6	379406.8	406187.2	481325.1	565026.1	329997.2	403014.9	309139.9	257795.6	354337.9	259358.5	259934.2	481988.2	441590.8	395597.5	305532.9	193087.2	205114.7	211836	264554.3	261591.2	184370.4	318389.4	241713.5	287288.6	199367.9	365336.3	378465.8	321197.1	278311.7	318803.9	306550.5	451775.6	354753	469628.5	422124.9	500849.8	340554.1	346417.8	340165.1	242861	564354	334301.1	383606.5	298866.2	310949	471815.5	386278.5	291387.6	247995.9	257345.2	366080.8	366855.8	316410.3	185909	180343.2	200702.6
Dimethylglycine	11744680	10557800	12881570	10135080	11393280	9346375	11667310	11625530	8803188	11184070	7220468	7040930	6572378	9018331	9453623	7964858	7643860	6437974	8113332	7251066	7467792	8401988	6344528	9310782	8638301	6425900	6606320	16071140	11427250	7198642	7763146	8372468	10201240	14324360	11582710	12197640	12784090	10781920	9030425	8110442	10014120	7327820	9593727	11880090	7702032	8448533	10192430	10519400	7382206	8010162	6550908	9157115	7577374	8553854	10763090	7384142	8134232	12804150
Phosphoserine	248901	188082.5	351116.4	245006	196687.1	225791.7	272026.2	284903.5	280068.1	263231.7	122429	361024	371115.7	373948	243792.7	237029.7	178836.8	233919.8	518465.4	394657	234163	215887.5	229708.6	242858.4	530932.5	278295.9	275770.2	278682.2	293791.7	345922.3	277252	267917.3	428777.7	402783.7	347322.6	294159.3	163874.2	138728.4	467867	430279.8	358715.5	202595.9	385296.7	545841.1	229558.5	561756	392166.3	335525.4	222808.7	395217.2	413387	350033.1	256479.7	225952.5	302648	259009.4	329656.1	652876.9
S-Adenosyl-L-homocysteine	3387821	2700825	4494207	2916844	3818574	2912403	5561278	5404352	2735152	3394066	2235334	2343673	2144071	3753357	1967875	2306366	1964221	2129872	1988804	1565572	2512908	1577949	2142893	2630595	1991852	2286178	2250719	2141314	3088279	2157327	2130769	2325748	2394510	3650077	2311923	2227147	3054812	1903759	3042170	3205799	1592680	1497271	3239854	3198359	2379185	3772404	2020790	2401079	2910796	1908665	2504375	1517352	2341352	1606584	2401520	2458908	2406390	1989668
S-Adenosyl-L-methionine	287509.9	310525.7	290994.5	284158.7	411992.3	812965.9	713124.7	561499.8	413663.2	253626.2	347592.6	418119.1	233082.4	715779.3	533402.2	222269.3	299327.7	290341.4	562443.3	369874.4	299610.9	341705.2	444374.4	452123.5	377704.3	298254.9	465269.5	248342.8	355216.4	359487.2	188402.9	256571.5	210409.9	363996.7	228006.8	694978	332694.5	496976	230711.5	290895.1	207255.5	246924.3	443086.6	587121.2	602418.9	396631.1	505904.1	553327.1	398929.9	459153.8	341418.9	357606.8	556452.2	552838.9	365633.8	335584.4	351094	276309
Tetrahydrofolate	225455.9	252967.6	81064.31	187058.5	191769.8	120134.5	57886.38	38079.82	143457.9	149037.2	118034.8	111947.3	67329.53	110439.4	44571.39	0	84970.1	13805.41	108038.7	146173.1	120133.4	34346.7	96650.77	116394.9	160443.3	56454.39	86261.5	538202.3	286767.3	210874.7	252251	223238.4	117052.6	193273.9	0	164925.4	190750.9	163303.6	221431.4	98055.46	158925.6	200279.9	153234.3	188293.3	61328.77	83244.9	122278.3	346037	212791.4	133430.5	114205.2	159132.5	192309.6	208686.1	401183.6	58828.39	57804.55	12789.38
Ornithine	6993768	7671398	6548950	3959704	10408530	14311590	10216960	12106800	9894492	4182918	8795695	6394808	3617946	15494120	7453616	4793938	6386456	4688978	3489907	5167759	3241154	4868934	4340542	6640240	4294002	4812541	7419436	8238586	8812836	7799412	6811186	9001528	7623540	15421560	15053360	18006150	17283150	14998410	6107684	6887284	4920778	5144194	10828540	13408130	15455160	7555596	12217380	17943040	5579500	4988270	5430448	5420030	7906518	13276970	8507038	6175766	5693020	7243516
L-Citrulline	883769.6	1134875	1042131	733143.4	2178762	1819019	1049630	1022358	2587517	864196.9	2261301	1337744	980547	3182241	1809532	2475011	2831224	2034526	1216215	1500891	1761611	1457911	1551790	4115636	4625603	4668168	3162744	13161710	796130.2	765101	961400.7	1295511	829480.8	2979558	2013477	1970788	4462374	3524008	728042.2	550459.1	856140	1891324	1014866	1837439	4187127	1393476	2917385	6547354	1428777	1168192	833538	1859498	2414158	5973746	7173028	1211470	1840140	1447667
Argininosuccinate	18756.97	32060.04	23618.77	28263.75	15534.51	28742.62	24260.4	5311.017	27206.32	0	20339.48	30311.44	35378.55	7236.206	31868.54	52233.71	48885.57	45069.8	58661.69	99777.44	71715.77	125786.4	132345.3	100623.7	110463.7	106676	38660.96	247653.3	0	14992.71	9032.185	17269.95	0	43124.14	10216.03	25814.41	28804.66	9173.005	19543.86	0	0	33774.63	22724.77	63557.89	22493.7	24113.42	7427.482	199532.4	11562.56	33834.13	30553.68	36085.45	59665.68	72575.35	38614.28	22418.62	31035.23	41692.89
Putrescine	38767.8	27566.09	62635.51	41490.78	105559	100606.7	134113	133893	135696.3	85974.56	59215.55	37177.07	55077.21	332957	141920	62292.43	70728.71	124894.6	86894.73	43006.12	40172.52	42464.39	26883.85	141048.8	112574.4	127786.4	88251.95	340206.8	97994.16	54885.05	60407.34	86793.66	101403.8	215341.1	453321.2	736235.8	228515.2	229008.4	98018.48	140289	55675.65	74782.69	135379.2	582995.1	204999	186262.7	288597.5	456000.3	159615.7	140104.3	111874	95286.09	102722	217607.9	198814.2	232857	240285.2	548351.9
Spermidine	1095110	1115804	881327.8	619083.8	232332.1	229024.9	410318.6	329110.1	294989	1186608	642786.2	729986.2	597572	579742.6	334850.8	275437.3	232868.1	293615	649595.9	553164.3	667504.7	726843.8	783980.2	202602.6	217536.6	248187.8	313930.4	509894.3	1331508	789296.8	1180562	1232710	1240492	521179.6	666074.4	1254319	488121.1	719558.5	1212551	1628152	632576.8	522332.9	1783940	711009.3	529910.6	463874.6	537478.6	603030.8	878994	960529.7	832370	716789.7	1857249	563955.9	372699.1	503751.2	531024.4	322564.1
Spermine	36270.81	46817.06	46193.05	46389.46	15475.57	20380.7	7292.244	7962.586	7718.244	39077.09	26343.84	25512.4	32695.93	13394.07	15016.33	19812.44	28776.41	9025.367	32732.4	16319.61	65060.28	29598.38	39762.94	29037.02	25377.83	7628.969	35024.1	32317.45	43804.75	28072.89	17808.17	62087.19	33313.79	16722.9	46205.46	42210.07	7887.952	7282.373	41238.09	58368.51	9361.97	14654.72	50080.53	18223.8	40974.32	21663.33	4443.649	10319.12	14186.18	31372.51	32920.05	9069.301	277733.9	62669.98	89199.75	18486.98	6372.669	10206.18
D-Glucosamine	432519.3	433017.5	549510.6	650559.5	333573.8	296911.7	388224.1	253292.6	254461	615844	315632.1	391341.1	397819.9	303424.6	251062.8	440206.8	324853.7	358865	526166.7	505686.8	615131.4	294070.7	392661.3	334276.1	466919.9	351991.2	251505.5	213251.5	376173.5	638933.1	437860.2	263435.7	335532.5	265121.7	138568	232051.8	222650.2	333034.8	730438.3	539936.6	353320.2	280359.9	274177.4	151857	304673.8	478260.4	333118.8	240316	616512.8	707220.1	375772.6	371068.3	350314.2	351253.8	440936	217826.6	256327.4	102136.9
Carnosine	349122.1	96399.55	203029	83745.22	389984	442708.5	408975.7	422266.2	265346.4	100162.1	146509	104931.5	58121.81	215044.7	115203.3	60271.61	79521.77	53648.59	169327.4	77414.02	128936.9	135570.5	199417.9	266653.6	96279.26	123174.3	407313.6	497264.9	113810.4	56604.84	69259.83	76872.41	79978.63	188336.4	294885	418500.1	303996.4	265085.9	209948.2	165968.3	58588.76	70447.71	295430.7	393767.8	355664.9	202487.8	135894.9	180285.8	181240.7	101662.2	117256.1	72031.19	185338.8	285315.9	233700.6	165653.4	161209.4	215968
Creatine	86052060	83273240	84521800	70765570	97323930	103333900	107138200	86347220	88257810	75706070	95917670	76539740	68192150	133168800	102348000	111274500	103401000	131547900	101317100	83076690	90241860	97631070	60827160	99302740	124991300	109663300	103391400	202767200	94559680	65828640	64391060	60728370	79769830	107987900	179396000	153781400	113238700	114896000	77750420	109907300	52206890	65874180	73632670	135743400	112053400	130160200	115610700	154094000	87577130	72138070	110624800	60516350	76334100	131607500	145491900	161603100	151096100	206578300
Creatinine	1524348	1325417	1447640	1068762	1232598	1157917	1359181	968894.4	1133185	1262992	998048.6	959008.8	1324286	1346575	1134235	1304023	1194834	1328449	1270581	1120054	942509.6	1082276	1113835	1761395	1102278	1102776	1198211	1580462	1752577	1025201	1114027	1260107	1333443	1692394	1553571	1120708	1238389	1370972	1195264	1432085	1388471	2271436	1577967	1436543	1048540	1262221	1489482	1152382	1454491	1009069	1390120	1735972	1602663	1425099	1595303	1436007	1764001	1455838
N-Acetyl-L-citrulline	3022559	1739967	2644864	1002593	2108587	2219400	2712076	1976631	1300697	1598077	1147307	1509621	663737.2	818494.9	615040.1	473976.8	479096.6	411467	1770099	1156396	1156123	1697067	1448810	2137209	714226.5	1208303	1766160	1360629	1739086	527079.2	964217.1	412166.3	729901.8	869301.4	1254039	2311035	1451663	1671436	1573023	2381122	496371.4	1463279	2456665	2330213	1941401	1268149	934352.8	497614.8	1781959	1455544	1211228	680738.1	1620300	1482869	1132072	1294805	1648211	847146.8
N-Acetylornithine	7632604	5071564	4442061	4105857	3887498	7235516	5605968	4115503	4709306	3107548	2396536	3827734	2471662	3820349	2954357	2753424	2627004	2791810	3126750	2344302	2123861	2757304	2138886	3671159	2427081	2756513	3131010	3632293	7853290	3805997	2359480	4020729	3388120	4307050	3119975	6177118	3650194	4401450	3653549	5963480	2429594	3934771	5036595	5517648	4353306	3835056	3483311	3490713	3343569	4209900	3103370	3218949	3375481	4342500	3567407	2547000	2668848	2964198
Guanidinoacetate	1198818	887136.6	1485388	1028778	838702.9	635943	933581.5	685546.5	576041.1	598205.1	656280	642606.6	409376.3	506468.2	502024.9	461726.2	424086.7	514396	758380.8	594139.8	711244.3	453333.9	638011.4	900688.5	516707.5	469854.6	463951.4	740675.5	607510.4	978196.2	1085899	1114482	1574434	655942.9	1299749	756401.3	609623	452024.8	953099.5	966852.4	637263.7	1177106	778929.8	1230852	586751.8	693614	772766.1	397262.9	988339.7	1045943	3080464	821774.9	411633.3	599077.2	510787.8	1628729	2058373	6028718
5-6-Dihydrouracil	485742.1	288049.4	420390.2	673164.5	173175.4	185270.7	211942.5	161450.2	253588.1	310300.3	405414.3	399471.3	242311.2	139720.5	152837.6	241688.2	234795.8	412948.8	379361.2	428590.4	338012.6	425572.8	264904.7	230292.4	201254.9	105080.2	181899.3	89290.66	406843.6	539887.4	608315.2	780421.8	717144.7	271997.9	1372082	451722.9	290504	367961.1	600352.8	616054.7	528880.6	702467.3	450431.3	321049.1	224401.9	152917.1	486035.1	180588.3	361613.5	404580.7	932904.3	673453.1	501870.8	171688.2	267469.8	401982.2	320957.9	1234141
Pantetheine	23584.4	15117.83	10136.56	9316.204	68067.95	96835.75	75256.51	80489.26	56333.78	5176.309	16018.88	20565.2	6509.486	106933.9	48372.91	48506.49	57333.56	43473.23	20059.26	19725.1	15206.23	14683.94	16111.14	53140.77	36442.56	47697.39	59462.09	106111.4	23521.69	18319.89	14242.95	15011.7	10968.09	71928.34	46535.98	95562.38	99178.71	62679.82	19233.87	20467.17	14023.5	15736.54	14618.79	88382.16	74580.25	97800.85	86763.2	88224.18	27066.16	19834.78	21643.08	14201.41	25006.92	66388.05	71037.34	46671.56	48584.33	50819.89
Pantetheine 4--phosphate	201056.6	248576.3	100437.5	197852.2	127927.2	70168.04	57964.75	68108.16	100123.3	94398.65	259713.6	167468.6	126605.9	72271.38	42917.67	53430.64	56561.67	27202.83	144153.7	156100	120035.2	54830.11	149894.3	59629.11	75542.32	118913.7	156886	151587.7	237351.2	217394	329050.1	280993.2	255958.1	173730.8	300143.3	135562.5	198055	137080.6	151188.7	86725.01	189872.3	196653.9	64049.14	83230.49	122087.6	72199.2	98617.79	123426.4	183985	90051.56	143842.3	126100.9	145524.6	138455.6	204578	68462.45	106228.9	315403.5
Hypotaurine	1681901	2757664	2559260	1638300	1288670	1848743	1782807	1401760	1576518	1137528	4147695	2586701	3112084	1477383	2107106	2689398	4100047	2657713	461318.5	914062.3	2886670	1769505	1232845	651702.2	961713.6	1508849	1795532	1187884	2255063	2165699	2515406	3623719	2862259	1274716	978247.2	1101024	1440818	3085055	1586430	1806409	2143608	2798693	4802062	936461.5	1251589	1193926	1564127	689952.6	2177994	1117534	1109002	2450800	4235132	1566575	269221.9	1013495	1167020	359030.5
L-Methionine S-oxide	223722.5	121335	206452.5	185717.4	300693.8	576009.6	468963.7	193092.1	376795.4	107543.8	100349.2	132416.6	48357.11	328223.7	278461.3	271106.8	250349.4	209691.3	69660.66	60666.31	42880.15	88610.41	127098.4	245222.5	221075.2	183029.3	154080.2	214866.5	182660.2	125178.5	35788.08	47464.97	87583.75	538130.6	396343.3	441020.6	596352.9	358496	126135.4	55971.61	54604.75	234027.3	219848.8	380885.5	401930.8	351170.4	361144.1	464259.8	43005.04	110389.1	28566.69	140900.9	0	303775.8	295461.2	141697.8	124038.6	122491.6
5-Hydroxyindoleacetate	358207.5	88769.04	363118.4	72491.18	599453.7	912855	524993.5	481749.6	584049.9	117771.6	133181.5	100672.2	41418.43	790105	431152.5	347728.7	443309.4	266185.5	71241.33	69439.21	142930.4	130838.6	143264.4	555820.4	306672.3	399873	921768.6	890497.8	181505	97940.46	111557.3	97643.68	95580.88	793379.7	750075.7	1130017	909470.8	975562.3	203111.9	220442.6	81449.53	131081.6	254039	899383.7	1113700	627357.1	880037.6	1235317	186758.1	84280.66	226653.8	92500.71	264811	949838.3	705477.4	672048.8	646097.1	559652.8
Indole	146611.2	198654.7	164292	99952.15	351770	457802.9	288186.5	374521.5	296616.6	95970.59	179729.4	150537.3	113270.4	459188.8	293009.5	245382.6	331343.5	212795	117240	166933.1	94580.97	133786.7	140357.6	270878.2	211456	224372.5	251833.5	333842.3	140984.6	122390.5	153556.3	177320.3	165467.7	486116.8	525501.9	525509.8	502286.5	326566	146083	147103	147944.4	101510.7	212711.8	413798.8	452254.8	326189.8	419453.1	541585.9	138085.6	123821.1	161168.6	142590.4	164024.5	361257.3	340184.2	241049	284492.3	227279.1
Indole-3-acetaldehyde	1014980	534601.3	778561.8	628739.4	1024868	831720.1	1351293	1055613	1120388	740498.2	1071768	1736821	718822.2	852475.2	1230627	920875.2	1224867	1003155	1549324	992182.8	957919.8	793945.8	1206349	1328514	1219376	786583.2	1438641	1752304	1054490	799571.8	1278286	2457313	1584301	849585.1	604531.8	786001.4	837984	918509	934333.7	941703.8	1056075	2590266	947643.2	807465.2	2247951	1002974	1269420	1327659	1079324	924339.1	739349.2	945049.6	1097643	1354309	1460298	792598.2	1368004	730732.3
Indole-3-acetate	88963.48	140232.4	86648.9	76940.91	163301.9	184845.9	216411.1	275935.2	205725.5	60772.73	111047.7	98603.84	68035.47	233201.5	211049.4	170776.1	214642.4	235850.5	56030.57	71221.97	59586.52	90532.06	81060.21	191763.4	166280.2	256922.5	279374.5	251358.2	138009.2	49848.53	107787.9	127586.7	156536.7	221188.5	165848.8	241440	300971.8	195255.8	81960.66	89060.49	162462.1	89911.52	123120.6	301161.7	306294	203335.1	313605.9	357306.9	109226	59257.31	96231.46	72756.76	94821.56	267243.5	209262	246344.8	325796.5	179827.5
Indoxyl	149230.2	336907.1	239410.8	167305.3	294761.8	321936.2	283762.3	593172.4	334314.3	206588.9	173233.7	628633.7	264497.8	210064.6	188787.1	145926.9	295589.6	446340.5	122568.5	567112.1	224408.7	285159.2	394839.2	218988.5	268249	291767.3	299306.1	318240.2	163500.2	530941.2	957173.7	562115.9	468940.9	272966	366010.3	398845	183439.5	382397.3	336355.5	803421.2	1210329	522679.8	660780.5	403618.8	222670.7	410455.2	314088.8	418741.1	367208.1	289515.3	474766.5	542492.9	601250.3	330796.3	281678	168581.7	334871.5	240998.4
kynurenine	355407.4	291742.8	300639.3	368548.8	252528.3	356716.9	117052.5	120468.2	448900.4	210478.8	327861	393035.2	47512.16	306439.8	254340.6	271340.7	460659.2	241130.5	36029.79	129026.1	132249.1	135130.5	108338.6	272187.1	191125	248457.3	138686.4	852664.8	584366.2	447251.8	276229.7	582878.1	259717.8	340133.5	619860.8	555257.2	692969.3	904130.2	76111.37	231875.5	318651.3	187053.2	75388.27	302762.6	404472.8	267118.4	421156.7	1821920	326506.7	213114.2	157162.4	388786.6	343214	794200	573156.8	155235.1	264482.3	455872.8
Anthranilate	8165316	7826350	9844333	6532514	5076204	6404054	7381018	6914202	5520955	4902812	6048458	5257366	4920590	5660532	6627672	4908314	5009464	5364772	4560560	4943329	5722500	6848702	5270070	4253432	3181889	3511611	4986029	3099494	8671505	5689872	7657212	6367214	5735164	5891156	2729513	3992884	4123308	5958744	5055420	5802232	5276538	6758876	8057176	3763325	4347310	4234466	5807264	3441241	5719192	3811433	4446940	4375148	5637174	5941984	3959398	4357710	4492612	3128018
Picolinic acid	3737082	4937438	3790330	3095636	1872114	1613334	3049876	1973937	2179760	2920457	3797984	5910870	3999378	5677188	3739278	2449894	2697362	3996981	4018469	5187058	2753632	6491716	5244234	2300234	2599550	2911932	2144624	2238267	4994028	4967978	5751576	4420664	5135348	3634663	1350083	3678481	2368436	3079125	4394892	4694084	5387666	5628632	6838140	5950246	3512018	3835246	5033894	4111751	4567938	4212476	3467879	4921246	4143244	2125122	1632958	4550153	4840992	2633413
g-Oxalo-crotonate	340045.8	663949.2	312576.3	611290	662588.2	433659.7	265025.9	316061.6	524379.2	507542.2	751061.2	272799.2	356342	550142.6	254168.7	584141	504475.2	123366.9	529182.9	461691	528508.9	178737	438442.4	406092.1	573234.6	775359.4	555089.4	889290.2	548423.1	458212.4	558945.4	383728.5	244748.4	378894.9	810091.8	413575.8	714812.8	459847.6	421557.8	300908	465194.9	491370.6	212655	306570.5	573321.8	282380.7	461313.6	687674.1	692378.3	316207	482486.9	390460.3	621915.9	1035762	1183955	273009	363017.6	476244.5
L-Adrenaline	112656.7	82164.07	156269.1	230919	201843.5	118455	183539	234141.8	186909.7	189063.9	120065	220924.8	188606.9	187970.4	159872.5	203615.4	179451.6	198188.3	146748.7	169549.2	267663.7	175466.1	168734.7	89933.19	347425.6	135633.6	139338.3	258673.7	57474.62	111119.4	179047.7	201970.4	206250.2	120376.8	96876.19	220083	101744.2	167931	183672	141717.3	248201.4	317098.7	169341.4	233328.3	154886.2	189832.1	156338.9	195414.8	249701.7	349265.8	156356.4	218098.5	287144.2	134016.9	207338.5	151853.5	221302.5	155717.8
Serotonin	214134.5	154737.6	199861.1	252669.1	78638.16	460143.5	265760.4	381349.5	303175.3	202024.1	344623.4	480180.1	233835.2	410429.5	257367.3	300782.5	335077.4	450874.1	244596.7	260331	339578.2	256304.8	352020.7	200646.9	384882.8	226475.5	465338.1	428546.8	359777.1	287739.5	433953	866275.2	645112.9	363200.6	114244.2	217193.3	284397.7	243563.1	314414.5	332040.5	293659.9	934174.5	272228.1	226643.7	417395.9	357174.6	375388.8	265231.7	416892.6	150338.5	286426.7	304725.4	258958.6	463889.2	409145.8	206629.3	362155.3	149107.2
Ectoine	841678.5	715394	1390090	1114748	551362.2	777103.2	1095967	795796	504836.3	664770.8	611020.7	364867.2	584366.4	645244.1	648668.7	524792.8	562642.6	729762.3	282560.3	387251.7	789782.3	627686.1	262998	330151.8	365036.1	352747.9	441353	265151.3	801358.5	451078.5	564821.7	599249.9	514727.2	474637.6	241013.3	402489.2	477023.7	707299.2	271785.5	556789.4	423952.1	998941.5	1649605	304293.2	338862.4	396998.2	524115.2	250931.9	682450.6	617514.4	325274.6	633209.9	743781.3	555829.2	397920.8	349629.7	394148	208380.1
Inositol 1-2-3-5-6-pentakisphosphate	49724.97	52061.48	55867.18	33933.51	81401.56	84713.59	58827.91	73939.73	78329.84	51136.98	64760.17	33445.76	21056.94	79009.73	56678.69	47829.41	43478.86	23626.62	30579.87	35957.73	42010.31	24046.58	28924.11	53789.62	31266.21	26709.59	37126.31	53782.64	56886.13	52893.19	48155.54	57521.28	41353.8	91148.16	68571.77	83936.95	78574.37	83170.65	41748.16	48583.68	31274.23	35032.02	57822.3	56938.03	78021.96	61614.2	74420.23	94967.09	49410.09	54049.11	39219.66	24948.32	52563.86	65482.76	72593.52	39856.83	30180.42	49463.63
N-Methylethanolamine phosphate	347354.6	589615.3	551798.2	980392.7	395215.6	324167.2	438982.6	427130.4	328759.3	1131540	658199.6	386621.7	1508467	459740.1	446430.8	885738	772048.2	649682.7	707482	657080.2	1190161	595040.7	395026	398167	806920	480850.7	271810.2	1205987	998390.8	1215160	1073054	851537	807613.7	409022.8	180277.3	683165.7	325999.5	757160.8	1594655	792556.1	798420.8	681829.6	1178654	1518643	426302.8	868815.8	825839.8	1347758	1090429	1392001	726705	1734306	2203212	519636.6	239677.4	319336.2	108364.2	63155.78
Sphingosine	895963.1	516762.9	647359.9	325488.9	1825621	1188843	2191925	1946277	1682613	459797.6	895366.6	634549.2	353607.3	1618686	1128499	664127.2	446209.1	451501.2	578535.2	304432.6	273486.6	827858.2	492645.3	938804.9	962362.7	735885.7	1462258	2594384	1005893	1239285	695119.1	1061839	672736.1	2165664	2788998	1701756	2398018	1677384	801754.8	834935.5	485195.2	370021.3	515144.1	2481361	1727926	1326172	1609646	1793283	653576.7	633823.9	664413	459387	535142	1297029	1456778	981651.3	963169.1	978667.6
Acetylcholine	1709230	1141859	1201452	904863.8	1206238	2070962	1459923	1905210	1765207	922846.2	874015.1	1192362	936161.3	1716612	1440403	1277974	1926654	1648446	1365358	1049383	941600.7	794813.8	921868.2	1879611	1724984	1701408	1951267	2720374	1003108	678918	868194.7	1124009	980440.7	1926665	1979041	2180635	2185356	1352068	1078250	1017152	849185.9	968586.3	1154315	1911642	2360277	1875715	1967879	1606444	1543430	964097.2	1087918	1082520	1181834	2310667	2716340	1711068	1828270	1653005
Choline	141406400	157776400	113102300	138538700	123024100	111802300	95289770	98678780	99290580	91399260	133539800	91521620	88627400	79152410	77404830	78764400	77719820	65278180	105046700	85804060	93095910	61375140	77068840	87992200	92000040	94233940	85491190	69903350	105589500	101472300	125691700	98052990	90413500	113010300	217849900	78600840	126057400	116019200	104547800	78790600	81164500	92567900	59116820	57434180	91908510	79039460	86931740	79951130	79869850	38728900	90743350	71956890	89011070	95696680	110825100	75595270	73113130	71176580
L-Carnitine	178134100	205718600	248142000	231142600	202363800	188838800	237875700	211285800	167937600	147746700	157908400	159599000	159653900	173447700	162991700	216943000	187497200	192168800	122994500	133057700	171613100	168039800	121056700	118621300	160191000	180588800	176055900	176303100	169808700	154298400	175118000	185574500	204631000	182836900	164043400	260450200	201133000	228303600	156519900	166476400	174429900	166441600	209596400	259292900	192119100	225109800	206673300	182912100	216650700	200965000	172983900	195383600	190066800	189894900	165866900	161924000	172535000	151364200
acetyl-carnitine (acyl-C2)	73140130	63167390	33856290	83715260	37467950	42280400	55201200	31895600	53491290	37075920	47054370	45015650	51566750	45103730	63848510	70650920	100673100	113321600	44094470	47659730	67476300	101115800	73038130	53062320	77813860	87946880	69292530	98692130	42448640	25805540	24138340	44345280	36879330	20191590	32027130	24508770	27650300	56416510	24327230	44764210	28889690	34150520	36439910	38027600	32216440	46901450	48974320	41510770	37749040	70309980	49184420	83118660	61657680	57097940	48445610	78448470	74433960	45981170
propionyl-carnitine (acyl-C3)	5440424	8194862	8600581	12024630	6298810	9449884	13275560	5157324	8962129	5821210	7251790	5225858	7807950	6453594	9428217	13870510	9785151	14772400	8870584	10454030	14550970	15410160	16284580	9420167	11450570	16724180	9438519	12833720	7373850	5025638	5477856	7175966	4988420	5877912	3270128	6602034	4908842	7189426	4207546	7154964	4193368	7088162	7100242	10225110	6556130	11100430	9919564	11657390	6048354	12390670	14666480	12253370	12537800	6646630	7163234	15535020	13211380	4871156
butanoyl-l-carnitine (acyl-C4)	498895.5	1817930	2880221	2567601	1059256	1318658	2804845	3726338	1734713	851770.8	1726569	1758398	4702948	3369350	3422430	5059366	5141246	7734894	1603202	2447826	4094953	3022130	1640950	2067886	6512186	7201874	2642721	2045469	582448.7	774415.3	1186083	1226849	1239155	999846.4	324276.2	581845	1185437	1399088	327639.1	1335698	1226029	1072464	821236	1420573	1093370	3131735	2628317	1825795	1545526	1948391	1892544	3461265	1616793	951441.3	1200563	3428798	3370622	1132684
acyl-C4-OH	13298980	9644011	9256548	17262650	5323594	5264944	9663621	6400086	8407985	6177432	8841441	9855481	17460130	8973747	12792590	10684030	14775760	25563540	11105380	11019240	18605830	29829680	19991840	18966880	22567940	16615490	16161990	17136470	6469740	6263606	5137702	11625330	9203997	5650902	8288342	7340402	5260620	8459412	7367448	15560440	7342714	9602283	14766660	13977830	9051070	16298060	11912430	10718060	12100320	17990480	15539610	19756060	19863620	10989540	6882418	17926590	13005800	18921860
acyl-C4-DC	2333176	1293946	1319797	1854765	1200739	1469334	1410499	1113257	1405067	1040558	779348.3	1325094	1038882	1200077	1191838	1467351	1245707	1436690	983474.2	631031.9	1195610	918112.2	1022881	866354	925375.8	1207288	1023472	462223.7	1784167	1333263	1122118	1679539	1552716	936521.3	436269.4	1559249	1010648	993197.2	1278405	1126011	701458.1	1205249	1451568	1206670	899256.2	1287295	961503.5	872266.5	1446370	1852572	927810.8	1533007	1133161	863573.1	600747.6	754335.8	680751	279760.5
acyl-C5-OH	1138859	746318.2	1379587	1278514	994666.2	768860.2	1037900	1147761	965784.2	750395.5	917862.3	809016.9	1270810	792815.7	1119788	963117.4	881625.2	1366371	995412.8	920266.9	1400200	1245256	1459548	801773.5	974407.8	862748.5	948535.1	1301904	634869.1	614802.1	579480.9	854891.6	734575.9	838380.9	760517.6	1118909	1032200	1045907	811228.2	1201909	807382.5	601476.7	1079461	1087274	887254.8	1513337	1027156	849463.5	1582436	1458041	1488563	817521.8	1590749	972378.5	1064783	1247339	787137.2	675072.6
hexanoyl-L-carnitine (acyl-C6)	309813.8	986705.8	1833631	2341228	1239793	1342926	2544266	4905968	1401341	442397.3	1449208	1211259	4167002	2804928	3691949	3510924	3768631	6440758	1169367	1656126	2960346	2092922	1036885	1357194	5089860	4336865	1884109	965029.7	461488.6	943874.9	847909.2	972575	774101.5	1054646	190954.5	647107.2	1397199	908985.5	286030	726799.2	1100461	634948.2	505853.7	950166.2	860421.7	2749582	2078530	1038270	1180653	895803.3	700061.8	3243103	905752.4	570797.8	746903.2	2327698	1968934	254453.4
acyl-C6-DC	19007.13	18467.23	36662.68	12182.18	10181.29	39545.67	14408.88	3257.976	44979.14	30531.23	22745.23	60189.59	63445.33	6621.059	4689.235	69639.41	45779.3	135085.4	117630.7	90636.77	31898.63	56278.86	13333.35	24707.37	113071.2	81391.34	37830.84	54243.31	18429.83	27548.67	90158.56	145187.6	21499.8	16820.45	3598.466	31781.62	16275.92	109105.1	18112.62	48174.23	25806.9	151518.1	50843.62	58245.81	61253.06	32175.12	93680.79	113768.1	71008.03	327826.6	223389	194745.6	138911.7	133896.9	175577.4	95409.75	164711.5	352656.8
L-octanoylcarnitine (acyl-C8)	100012.9	260917.6	331092.2	349487.1	152242.2	205231.2	384414.9	691385.4	253786.5	82943.45	306525	225704.5	804661.8	600483.7	622388.1	774310.9	826822.5	2198326	137448.7	365670.6	356509.8	503592.8	236103.4	223600.2	1098120	1200977	440797.7	172557.9	112388.7	157616.7	164561.4	298838.2	184884.6	269105	49653.89	142142.2	210474.3	223341.8	61183.18	154374.8	249408.8	144573.6	164638.7	109892.2	147735.1	377206.5	499759.1	226405.9	177513.7	126234.4	124559.1	606962.2	183116.9	101251.1	109688.9	323696	313781.6	30516.33
O-Decenoyl-L-carnitine (acyl-C10:1)	79178.68	147950.5	40266.16	196151.6	77830.55	185354.1	228332.5	45080.59	149440.8	69777.91	38119.07	94467.31	94817.41	36998.93	115046.6	147920.5	100574.6	295951.1	40112.16	35780.05	22547.83	79601.3	23911.63	38084.31	125383.1	113238.1	50032.34	57037.5	84266.12	72137.59	39426.06	128893.1	102404.9	65557.73	84176.37	142890.8	60638.84	80921.9	47011.2	148756.1	55296.37	68542.34	68327.38	201128.8	161241.1	107589.3	146021.2	80483.15	34427.32	105216.3	133673.2	150562.3	119400.7	76057.09	44986.15	158210.6	149525.8	143295.1
O-tetradecanoyl-L-carnitine (acyl-C14)	47162.14	31606.79	28139.19	23746.32	13117.29	20234.71	21743.62	14373.6	23697.56	3356.548	14223.17	25294.73	28373.84	35069.36	40749.39	23909.22	28407.98	36950.91	14786.29	14712.82	17055.88	42890.86	44792.05	29336.94	69616.8	37206.34	23417.93	107066.1	28692.85	23721.75	11438.08	38487.14	43237.41	45630.37	28398.77	15739.58	22093.93	25634.96	7128.671	18029.89	13037.06	24056.1	13274.17	38596.48	32423.52	25590.21	49508.36	87393.03	21081.37	19601.43	24305.9	36969.89	19690.94	13991.01	27868.91	25112.97	25635.92	56235.31
Tetradecenoyl Carnitine (acyl-C14:1)	23184.42	28811.23	20925.8	14873.21	3727.799	18889.84	0	0	10176.12	13384.71	5935.803	12466.21	16344.19	17284.34	8870.043	4862.183	22254.81	32990.25	8493.925	12000.56	15265.33	27196.02	61614.43	5645.57	43675.86	50705.78	14833.7	67150.59	22815.22	9605.896	4869.265	28056.22	24833.11	5473.671	4368.561	18385.76	11568.48	23286.96	3280.486	12244.51	0	31007.68	12446.19	12325.83	24712.56	28188.76	25464.94	66282.74	19508.13	18368.75	19712.88	27337.51	33198.89	22715.71	29905.66	6600.844	8565.748	28150.74
L-Palmitoylcarnitine (acyl-C16)	178577	217241.8	120375.8	90193.82	101481.8	147323	144241.3	199898	171898.3	42456.01	118423.2	124730	101748.4	175607.4	161998.4	111565.6	245722.8	216191.1	89319.06	96930.91	48294.11	179455.5	89188.51	129312.3	212210.2	200021.2	203761.2	647852.4	73658.4	82372.21	105349.7	183553.5	207483.4	168683.9	182117.7	131382.4	190191.2	135845	53746.63	72057.21	72742.22	136145.6	54192.75	187905.2	157377	157166.8	238262.6	277345.3	65796.52	63552.94	107935.8	107542.8	66786.09	109468.5	172778.7	199205.5	203366.2	297495.5
Hexadecenoyl-carnitine (acyl-C16:1)	65392.38	65120.79	49080.39	35577.93	29033.41	41959.98	46213	60592.2	80089.62	18925.01	35877	35120.96	54222.92	61087.96	63051.11	41849.41	85051.82	115192.9	33345.91	63341.64	34197.05	95969.38	76080.66	28651.68	89290.07	116772.9	95882.53	138214.4	35265.74	36049.76	38321.68	90129.38	76742.73	52501.11	23189.31	64224.14	58659.68	110221.9	26962.39	62278.98	31010.77	32995.62	59086.1	75626.41	40800.94	50912.86	70722.45	161515.7	40964.88	39317.85	35001.24	59096.19	93459.9	54812.84	55301.75	75822.77	60036.25	97961.41
O-octadecenoyl-L-carnitine (acyl-C18:1)	116446.6	118531.7	97418.97	59572.2	59518.53	136594.5	89078.74	99603.15	130601	30175.52	68354.77	101682.7	113268.9	120580.4	149326.5	90439.16	156652.7	208945.3	83587.59	97348.59	52442.56	167719.2	92781.46	82103.58	239122.3	186612.5	142755.4	316984.2	77554.02	57641.83	80245.88	126281.2	109506.9	96837.91	43480.74	113810.6	104947.2	109818.9	50081.28	87044.48	64256.92	91563.23	98921.29	145712.1	103175.3	154010.1	231172	332492.5	70627.28	83784.21	79115.88	92665.63	103160.2	76253.33	120665.9	134539.1	147234.8	140837.8
acyl-C18:2 (Linoleoyl-CoA)	236653.2	225230.2	219272.2	173612	153806.3	192669.1	158658.2	251347.2	164258.9	81421.26	160510.8	213675	245276.2	206734.9	169480.9	133524.9	196797.9	230612.2	133608	221780.4	103642.4	279635.7	279463.2	97889.41	237534.1	396785.9	236632.2	342383.3	252263	125877.2	135683.8	288703.5	304347.3	229534	123162.4	167965.5	212109.3	133642.3	181460.6	232284.1	134052.2	434699.3	264988.3	349362.1	187482.5	222977.4	365940.7	331018.8	224634.6	168349.2	214812.2	277801.8	219544.8	140164.3	234301.8	309177.7	227961.2	156227.7
acyl-C18:2-OH	149366.2	23809.17	30573.57	31864.52	33654.6	45705.04	22439.23	0	31421.65	21998.15	16638.28	21019.12	12130.17	12283.9	19831.25	11923.06	21330.57	32896.99	7619.259	13801.02	47342.22	90190.54	100648.2	13260.18	39620.93	22130.07	68009.72	100411.3	38530.31	3949.222	20263.14	22438.76	41147.77	19581.11	60797.23	38107.07	34884.38	40094.87	58924.74	19853.06	6922.645	31430.92	101143.4	29772.83	42258.23	12235.21	45455.47	101776.3	33901.33	37918.68	47477.88	50355.68	38846.25	21423.52	41666.81	36331.36	25655.08	54290.09
acyl-C20:4	192786.1	184090.8	331967.1	135285.9	111300.7	142793.6	152648.4	195086.3	142643.6	60950.75	117192.4	119583.2	152553	133733.5	80685.88	72390.55	120621.3	90411.4	86974.73	132014.5	94216.46	123300.8	157880.9	43209.64	116506.8	231171.8	179883.8	276102.9	138705.1	68591.56	137222.3	189381.7	147536.8	90485.88	100525.9	218006.1	171874.2	184484	138663	130215.9	122147.3	202591.4	181016.4	201444.9	143272.8	129964	176836.7	262325.1	202244.1	105427.9	129506	168004.1	186007.1	106990.3	187879.3	172735.7	105080.8	104189.2
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	CmpdID	parent	medRt
L-alanine	C00041	90.05473	0.6499128
L-asparagine	C00152	133.0604	0.6520565
L-aspartate	C00049	134.0446	0.6531057
L-cysteine	C00097	122.0269	0.6674215
L-glutamate	C00025	148.0603	0.6585212
L-glutamine	C00064	147.0762	0.6619155
glycine	C00037	76.0392	0.656824
L-histidine	C00135	156.0767	0.6138733
L-leucine/isoleucine	C00123	132.1016	0.6836663
L-lysine	C00047	147.1127	0.6012112
L-methionine	C00073	150.0582	0.6836058
L-phenylalanine	C00079	166.086	0.6849747
L-proline	C00148	116.0704	0.6745773
L-serine	C00065	106.0498	0.6488058
L-threonine	C00188	120.0654	0.6605395
L-tryptophan	C00078	205.0967	1.725763
L-tyrosine	C00082	182.081	0.6836452
L-valine	C00183	118.086	0.6640339
AMP	C00020	348.0696	0.6762874
Adenosine	C00212	268.1034	0.6815874
Adenine	C00147	136.0615	0.6821494
Guanosine	C00387	284.0978	0.6824135
Guanine	C00242	152.0553	0.682416
CMP	C00055	324.0583	0.6631323
Cytosine	C00380	112.0503	0.5853856
UDP	C00015	405.0083	0.8129131
Uracil	C00106	113.0343	0.878416
Allantoate	C00499	177.0608	0.6161781
5-Hydroxyisourate	C11821	185.032	0.6469727
Pyridoxamine 5'-phosphate	C00647	249.0628	0.6451305
Nicotinamide	C00153	123.0551	0.6806316
Flavin mononucleotide	C00061	457.1108	1.730729
NAD+	C00003	664.1142	0.668278
NADH	C00004	666.1298	0.8684709
D-Rhamnose	C01684	165.0764	0.6399273
6-Phospho-D-gluconate	C00345	277.0313	0.6816984
Glutathione	C00051	308.0903	0.6824669
5-Oxoproline	C01879	130.0498	0.6544303
Cys-Gly	C01419	179.0481	0.6822671
gamma-L-Glutamyl-L-cysteine	C00669	251.069	0.6842387
gamma-L-Glutamyl-D-alanine	C03738	219.0972	0.6804117
gamma-Glutamyl-gamma-aminobutyrate	C15767	233.1126	0.6831164
gamma-L-Glutamylputrescine	C15699	218.1494	0.5958623
(5-L-Glutamyl)-L-glutamine	C05283	276.1183	0.6633657
Cystathionine	C00542	223.0742	0.6485402
Dimethylglycine	C01026	104.0704	0.6627572
Phosphoserine	C02532	186.0162	0.6518449
S-Adenosyl-L-homocysteine	C00021	385.1276	0.6779406
S-Adenosyl-L-methionine	C00019	399.1432	0.6051759
Tetrahydrofolate	C00101	446.1853	0.6668768
Ornithine	C01602	133.0971	0.5996963
L-Citrulline	C00327	176.1027	0.6553069
Argininosuccinate	C03406	291.129	0.652151
Putrescine	C00134	89.10722	0.5969623
Spermidine	C00315	146.1651	0.5886903
Spermine	C00750	203.2227	0.5972969
D-Glucosamine	C00329	180.0863	0.6641971
Carnosine	C00386	227.1137	0.6022816
Creatine	C00300	132.0767	0.6618215
Creatinine	C00791	114.066	0.6569736
N-Acetyl-L-citrulline	C15532	218.1132	0.6539357
N-Acetylornithine	C00437	175.1074	0.6791631
Guanidinoacetate	C00581	118.0611	0.6501225
5-6-Dihydrouracil	C00429	115.0502	0.6819362
Pantetheine	C00831	279.1332	1.701927
Pantetheine 4--phosphate	C01134	359.1028	1.702606
Hypotaurine	C00519	110.0268	0.6571228
L-Methionine S-oxide	C02989	166.0529	0.6571577
5-Hydroxyindoleacetate	C05635	192.0674	1.756844
Indole	C00463	118.0649	1.726616
Indole-3-acetaldehyde	C00637	160.0754	0.6822067
Indole-3-acetate	C00954	176.0728	1.727789
Indoxyl	C05658	134.0598	1.840005
kynurenine	C00328	209.0916	0.6815192
Anthranilate	C00108	138.0548	0.6805727
Picolinic acid	C10164	124.0403	0.5913798
g-Oxalo-crotonate	C03453	159.0279	0.8605775
L-Adrenaline	C00788	184.0942	0.646719
Serotonin	C00780	177.1023	0.6797521
Ectoine	C06231	143.0814	0.6812621
Inositol 1-2-3-5-6-pentakisphosphate	C04579	580.8925	0.6243502
N-Methylethanolamine phosphate	C01210	156.042	0.6516429
Sphingosine	C00319	300.289	2.011627
Acetylcholine	C01996	146.1175	1.727638
Choline	C00114	104.1068	0.6457434
L-Carnitine	C00318	162.1123	0.6514696
acetyl-carnitine (acyl-C2)	C02571	204.1228	0.6823208
propionyl-carnitine (acyl-C3)	C03017	218.1383	0.6834135
butanoyl-l-carnitine (acyl-C4)	C02862	232.1538	1.717344
acyl-C4-OH	HMDB13127	248.1485	0.6826029
acyl-C4-DC	HMDB13133	262.1277	0.6809857
acyl-C5-OH	ac107	262.164	0.6844336
hexanoyl-L-carnitine (acyl-C6)	HMDB00756	260.1849	1.773132
acyl-C6-DC	ac109	290.1591	1.72593
L-octanoylcarnitine (acyl-C8)	HMDB00791	288.2162	1.829511
O-Decenoyl-L-carnitine (acyl-C10:1)	CID57357170	314.2317	1.84728
O-tetradecanoyl-L-carnitine (acyl-C14)	HMDB05066	372.31	2.01283
Tetradecenoyl Carnitine (acyl-C14:1)	HMDB13329	370.2945	1.975461
L-Palmitoylcarnitine (acyl-C16)	C02990	400.3412	2.089441
Hexadecenoyl-carnitine (acyl-C16:1)	HMDB06317	398.3259	2.026767
O-octadecenoyl-L-carnitine (acyl-C18:1)	HMDB06351	426.3569	2.106834
acyl-C18:2 (Linoleoyl-CoA)	HMDB01064	424.3412	2.043187
acyl-C18:2-OH	ac123	440.3361	1.986988
acyl-C20:4	ac125	448.341	2.036552
METABOLITES_END
#END