#METABOLOMICS WORKBENCH gustavo_parfitt_20220906_090259 DATATRACK_ID:3448 STUDY_ID:ST002327 ANALYSIS_ID:AN003796 PROJECT_ID:PR001491
VERSION             	1
CREATED_ON             	October 27, 2022, 1:23 pm
#PROJECT
PR:PROJECT_TITLE                 	DJ1 KO effect on midbrain organoids
PR:PROJECT_SUMMARY               	DJ1/PARK7 KO human iPSCs and corresponding isogenic controls were differentiated
PR:PROJECT_SUMMARY               	into midbrain organoids. The organoids were collected in different timepoints
PR:PROJECT_SUMMARY               	and submitted to LC-MS/MS for hybrid metabolomics analysis. The objective was to
PR:PROJECT_SUMMARY               	track alterations in glycolysis-related metabolites in different timepoints in
PR:PROJECT_SUMMARY               	the PARK7/DJ1 KO mutation.
PR:INSTITUTE                     	Icahn School of Medicine at Mount Sinai
PR:LAST_NAME                     	Morrone Parfitt
PR:FIRST_NAME                    	Gustavo
PR:ADDRESS                       	1 Gustave L. Levy Pl,, New York, NY, 10029, USA
PR:EMAIL                         	gustavo.parfitt@mssm.edu
PR:PHONE                         	212-659-5993
#STUDY
ST:STUDY_TITLE                   	Effect of PARK7 gene KO on midbrain organoids
ST:STUDY_SUMMARY                 	DJ1 KO was generated in BJsips iPSC and differentiated into midbrain organoids
ST:STUDY_SUMMARY                 	with the respective iPSC controls. The midbrain organoids were collected at day
ST:STUDY_SUMMARY                 	40, 100 and 200 after differentiation.
ST:INSTITUTE                     	Icahn School of Medicine at Mount Sinai
ST:LAST_NAME                     	Morrone Parfitt
ST:FIRST_NAME                    	Gustavo
ST:ADDRESS                       	One Gustave L. Levy Place, Box 1065
ST:EMAIL                         	gustavo.parfitt@mssm.edu
ST:PHONE                         	212-659-5993
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#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           	-	CTR 100 1	Group:CTR day 100	RAW_FILE_NAME=S11373
SUBJECT_SAMPLE_FACTORS           	-	CTR 100 2	Group:CTR day 100	RAW_FILE_NAME=S11374
SUBJECT_SAMPLE_FACTORS           	-	CTR 100 3	Group:CTR day 100	RAW_FILE_NAME=S11375
SUBJECT_SAMPLE_FACTORS           	-	KO 100 5	Group:KO day 100	RAW_FILE_NAME=S11376
SUBJECT_SAMPLE_FACTORS           	-	KO 100 1	Group:KO day 100	RAW_FILE_NAME=S11377
SUBJECT_SAMPLE_FACTORS           	-	KO 100 2	Group:KO day 100	RAW_FILE_NAME=S11378
SUBJECT_SAMPLE_FACTORS           	-	KO 100 3	Group:KO day 100	RAW_FILE_NAME=S11379
SUBJECT_SAMPLE_FACTORS           	-	KO 100 4	Group:KO day 100	RAW_FILE_NAME=S11380
SUBJECT_SAMPLE_FACTORS           	-	CTR 40 1	Group:CTR day 40	RAW_FILE_NAME=S11381
SUBJECT_SAMPLE_FACTORS           	-	CTR 40 2	Group:CTR day 40	RAW_FILE_NAME=S11382
SUBJECT_SAMPLE_FACTORS           	-	CTR 40 3	Group:CTR day 40	RAW_FILE_NAME=S11383
SUBJECT_SAMPLE_FACTORS           	-	CTR 40 4	Group:CTR day 40	RAW_FILE_NAME=S11384
SUBJECT_SAMPLE_FACTORS           	-	CTR 40 5	Group:CTR day 40	RAW_FILE_NAME=S11385
SUBJECT_SAMPLE_FACTORS           	-	KO 40 1	Group:KO day 40	RAW_FILE_NAME=S11386
SUBJECT_SAMPLE_FACTORS           	-	KO 40 2	Group:KO day 40	RAW_FILE_NAME=S11387
SUBJECT_SAMPLE_FACTORS           	-	KO 40 3	Group:KO day 40	RAW_FILE_NAME=S11388
SUBJECT_SAMPLE_FACTORS           	-	KO 40 4	Group:KO day 40	RAW_FILE_NAME=S11389
SUBJECT_SAMPLE_FACTORS           	-	KO 40 5	Group:KO day 40	RAW_FILE_NAME=S11390
SUBJECT_SAMPLE_FACTORS           	-	KO 40 6	Group:KO day 40	RAW_FILE_NAME=S11391
SUBJECT_SAMPLE_FACTORS           	-	CTR 40 6	Group:CTR day 40	RAW_FILE_NAME=S11392
SUBJECT_SAMPLE_FACTORS           	-	Blank 11	Group:Blank	RAW_FILE_NAME=SQ606_Blank_0
SUBJECT_SAMPLE_FACTORS           	-	Blank 22	Group:Blank	RAW_FILE_NAME=SQ606_Blank_1
SUBJECT_SAMPLE_FACTORS           	-	Blank 33	Group:Blank	RAW_FILE_NAME=SQ606_Blank_2
SUBJECT_SAMPLE_FACTORS           	-	Blank 44	Group:Blank	RAW_FILE_NAME=SQ606_Blank_3
SUBJECT_SAMPLE_FACTORS           	-	Blank 55	Group:Blank	RAW_FILE_NAME=SQ606_Blank_4
SUBJECT_SAMPLE_FACTORS           	-	Blank 66	Group:Blank	RAW_FILE_NAME=SQ606_Blank_5
SUBJECT_SAMPLE_FACTORS           	-	Blank 77	Group:Blank	RAW_FILE_NAME=SQ606_Blank_6
SUBJECT_SAMPLE_FACTORS           	-	Blank 88	Group:Blank	RAW_FILE_NAME=SQ606_Blank_7
SUBJECT_SAMPLE_FACTORS           	-	CTR day 200 1	Group:CTR day 200	RAW_FILE_NAME=S09013
SUBJECT_SAMPLE_FACTORS           	-	CTR day 200 2	Group:CTR day 200	RAW_FILE_NAME=S09014
SUBJECT_SAMPLE_FACTORS           	-	CTR day 200 3	Group:CTR day 200	RAW_FILE_NAME=S09015
SUBJECT_SAMPLE_FACTORS           	-	CTR day 200 4	Group:CTR day 200	RAW_FILE_NAME=S09016
SUBJECT_SAMPLE_FACTORS           	-	KO day 200 1	Group:KO day 200	RAW_FILE_NAME=S09017
SUBJECT_SAMPLE_FACTORS           	-	KO day 200 2	Group:KO day 200	RAW_FILE_NAME=S09018
SUBJECT_SAMPLE_FACTORS           	-	KO day 200 3	Group:KO day 200	RAW_FILE_NAME=S09019
SUBJECT_SAMPLE_FACTORS           	-	KO day 200 4	Group:KO day 200	RAW_FILE_NAME=S09020
SUBJECT_SAMPLE_FACTORS           	-	KO day 200 5	Group:KO day 200	RAW_FILE_NAME=S09021
SUBJECT_SAMPLE_FACTORS           	-	Blank 7	Group:Blank	RAW_FILE_NAME=SQ515_Blank_0
SUBJECT_SAMPLE_FACTORS           	-	Blank 8	Group:Blank	RAW_FILE_NAME=SQ515_Blank_1
SUBJECT_SAMPLE_FACTORS           	-	Blank 9	Group:Blank	RAW_FILE_NAME=SQ515_Blank_2
SUBJECT_SAMPLE_FACTORS           	-	Blank 10	Group:Blank	RAW_FILE_NAME=SQ515_Blank_3
SUBJECT_SAMPLE_FACTORS           	-	Blank 11_1	Group:Blank	RAW_FILE_NAME=SQ515_Blank_4
SUBJECT_SAMPLE_FACTORS           	-	Blank 12	Group:Blank	RAW_FILE_NAME=SQ515_Blank_5
SUBJECT_SAMPLE_FACTORS           	-	CTR day 200 5	Group:CTR day 200	RAW_FILE_NAME=S08839
SUBJECT_SAMPLE_FACTORS           	-	CTR day 200 6	Group:CTR day 200	RAW_FILE_NAME=S08840
SUBJECT_SAMPLE_FACTORS           	-	CTR day 200 7	Group:CTR day 200	RAW_FILE_NAME=S08841
SUBJECT_SAMPLE_FACTORS           	-	KO day 200 6	Group:KO day 200	RAW_FILE_NAME=S08842
SUBJECT_SAMPLE_FACTORS           	-	KO day 200 7	Group:KO day 200	RAW_FILE_NAME=S08844
SUBJECT_SAMPLE_FACTORS           	-	KO day 200 8	Group:KO day 200	RAW_FILE_NAME=S08845
SUBJECT_SAMPLE_FACTORS           	-	ISTD 1	Group:ISTD	RAW_FILE_NAME=SQ503_ISTD_0
SUBJECT_SAMPLE_FACTORS           	-	ISTD 2	Group:ISTD	RAW_FILE_NAME=SQ503_ISTD_1
SUBJECT_SAMPLE_FACTORS           	-	ISTD 3	Group:ISTD	RAW_FILE_NAME=SQ503_ISTD_2
SUBJECT_SAMPLE_FACTORS           	-	Blank 1	Group:Blank	RAW_FILE_NAME=SQ503_B_0
SUBJECT_SAMPLE_FACTORS           	-	Blank 2	Group:Blank	RAW_FILE_NAME=SQ503_B_1
SUBJECT_SAMPLE_FACTORS           	-	Blank 3	Group:Blank	RAW_FILE_NAME=SQ503_B_2
SUBJECT_SAMPLE_FACTORS           	-	Blank 4	Group:Blank	RAW_FILE_NAME=SQ503_B_3
SUBJECT_SAMPLE_FACTORS           	-	Blank 5	Group:Blank	RAW_FILE_NAME=SQ503_B_4
SUBJECT_SAMPLE_FACTORS           	-	Blank 6	Group:Blank	RAW_FILE_NAME=SQ503_B_5
#COLLECTION
CO:COLLECTION_SUMMARY            	Midbrain organoids of day 40, 100 and 200 had a media change 2h prior
CO:COLLECTION_SUMMARY            	collection. 5 organoids spheres were added to 1.5 ml tubes and washed in cold
CO:COLLECTION_SUMMARY            	PBS twice. The tubes were them frozen in liquid nitrogen.
CO:COLLECTION_PROTOCOL_FILENAME  	metabolomics_methods.pdf
CO:SAMPLE_TYPE                   	Brain
#TREATMENT
TR:TREATMENT_SUMMARY             	Organoids bearing PARK7/DJ1 KO mutation were used together with isogenic CTR
TR:TREATMENT_SUMMARY             	cell lines (BJSIPS)
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	After colection,the organoids were extracted in 1 mL/well of 80:20 (v/v)
SP:SAMPLEPREP_SUMMARY            	methanol:water with 0.01 ng/mL Val-d8 and Phe-d8 internal extraction standards.
SP:SAMPLEPREP_SUMMARY            	extraction solvent was dried under nitrogen gas and metabolite samples were
SP:SAMPLEPREP_SUMMARY            	stored at −80 °C until analysis.
SP:SAMPLEPREP_PROTOCOL_FILENAME  	metabolomics_methods.pdf
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	The LC column was a Millipore TMZIC-pHILIC (2.1x150 mm, 5μm) coupled to a
CH:CHROMATOGRAPHY_SUMMARY        	Dionex Ultimate 3000TM system and the column oven temperature was set to 25oC
CH:CHROMATOGRAPHY_SUMMARY        	for the gradient elution. A flow rate of 100μL/min was used with the 10 mM
CH:CHROMATOGRAPHY_SUMMARY        	ammonium carbonate in water (A), pH 9.0, and acetonitrile (B). The gradient
CH:CHROMATOGRAPHY_SUMMARY        	profile was 80-20% B (0-30min), 20-80% B (30-31min), 80-80% B (31-42min).
CH:CHROMATOGRAPHY_SUMMARY        	Injection volume was set to 2 μL for all analyses (42min total run time per
CH:CHROMATOGRAPHY_SUMMARY        	injection).
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Dionex Ultimate 3000TM
CH:COLUMN_NAME                   	Millipore(TM) ZIC-pHILIC
CH:METHODS_FILENAME              	metabolomics_methods.pdf
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:ANALYSIS_PROTOCOL_FILE        	metabolomics_methods.pdf
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive HF hybrid Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Method duration was 30 min with polarity switching data-dependent Top 5method
MS:MS_COMMENTS                   	for both positive and negative modes. Spray voltage for both positive and
MS:MS_COMMENTS                   	negative modes was 3.5kV and the capillary temperature was set to 320 ⁰C with
MS:MS_COMMENTS                   	a sheath gas rate of 35, aux gas of 10, and max spray current of 100 μA. The
MS:MS_COMMENTS                   	full MS scan for both polarities utilized 120,000 resolution with an AGC target
MS:MS_COMMENTS                   	of 3e6 and a maximum IT of 100 ms, and the scan range was from 67-1000 m/z.
MS:MS_COMMENTS                   	Tandem MS spectra for both positive and negative modes used a resolution of
MS:MS_COMMENTS                   	15,000, AGC target of 1 e5, maximum IT of 50 ms, isolation window of 0.4 m/z,
MS:MS_COMMENTS                   	isolation offset of 0.1 m/z, fixed first mass of 50 m/z, and 3-way multiplexed
MS:MS_COMMENTS                   	normalized collision energies (nCE) of 10, 35, 80. The minimum AGC target was
MS:MS_COMMENTS                   	1e4 with an intensity threshold of 2e5. All data were acquired in profile mode.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	intensity
MS_METABOLITE_DATA_START
Samples	CTR 100 1	CTR 100 2	CTR 100 3	KO 100 5	KO 100 1	KO 100 2	KO 100 3	KO 100 4	CTR 40 1	CTR 40 2	CTR 40 3	CTR 40 4	CTR 40 5	KO 40 1	KO 40 2	KO 40 3	KO 40 4	KO 40 5	KO 40 6	CTR 40 6	CTR day 200 1	CTR day 200 2	CTR day 200 3	CTR day 200 4	KO day 200 1	KO day 200 2	KO day 200 3	KO day 200 4	KO day 200 5	CTR day 200 5	CTR day 200 6	CTR day 200 7	KO day 200 6	KO day 200 7	KO day 200 8
Factors	Group:CTR day 100	Group:CTR day 100	Group:CTR day 100	Group:KO day 100	Group:KO day 100	Group:KO day 100	Group:KO day 100	Group:KO day 100	Group:CTR day 40	Group:CTR day 40	Group:CTR day 40	Group:CTR day 40	Group:CTR day 40	Group:KO day 40	Group:KO day 40	Group:KO day 40	Group:KO day 40	Group:KO day 40	Group:KO day 40	Group:CTR day 40	Group:CTR day 200	Group:CTR day 200	Group:CTR day 200	Group:CTR day 200	Group:KO day 200	Group:KO day 200	Group:KO day 200	Group:KO day 200	Group:KO day 200	Group:CTR day 200	Group:CTR day 200	Group:CTR day 200	Group:KO day 200	Group:KO day 200	Group:KO day 200
1-Methylnicotinamide	131640	131251	218159	113737	0	114556	0	145882	180805	0	239377	0	0	0	0	123078	0	167160	126566	188769	0	0	0	0	0	0	0	0	0	52762	56850	72939	48300	0	30471
2,3-Diphosphoglyceric acid	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
3-Hydroxybutyric acid	0	0	0	0	0	0	0	0	78481	85572	95248	44363	82519	0	0	66772	67133	46717	47925	47365	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
3-Phosphoglyceric acid	474785	183445	116388	496732	233073	351252	332162	346859	366396	380584	454308	520829	361933	200365	395527	421001	364745	263255	261157	523011	0	0	0	0	21902	19310	0	0	19683	0	126551	0	107257	54303	0
4,5-Dihydroorotic acid	458582	397574	390250	146475	93795	67944	88920	29578	80771	104850	85220	26397	103234	123782	48008	136441	218491	71198	156488	57274	0	0	0	0	0	0	0	0	0	18631	22579	0	0	0	0
4-Hydroxyproline	869855	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	937993	0	0	0	0	0	0	0	0
5'-Methylthioadenosine	0	0	0	0	0	0	0	0	79361	207193	179255	155959	213379	60784	0	67520	0	0	79732	109527	70196	149605	114403	160374	109077	90565	45518	117826	266063	407766	380426	179335	309141	208513	242986
5-Phosphoribosylamine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
6-Phosphogluconic acid	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Acetoacetic acid	156712	119801	182182	93183	89692	77323	92505	89588	49123	52671	54246	39195	41308	0	0	58288	52776	43561	42351	47385	185127	356419	271032	200813	298048	385695	319956	261611	506842	691246	549504	575624	798410	719213	674388
Acetyl-CoA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	32611	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Acetylcysteine	31054	43918	22030	33257	37136	40436	62439	36546	35016	32625	40036	33496	45128	34732	19797	34224	38004	32206	29442	17434	296384	437169	146036	180168	162948	48944	151407	207640	90815	481213	324799	1468810	483156	761536	87546
Adenine	357618	1395189	395202	2778636	2455253	2065951	3480650	1825600	6880328	11555514	8398806	6815832	9931138	6716038	5625034	8566277	10459516	8661794	9615518	7494998	16620149	20616472	16648619	14790478	11870275	15097437	20530844	10136840	18761948	19989756	21073770	109721840	24427106	9387575	29315702
Adenosine	212118	344924	488177	2793920	0	200387	1666123	127255	177971	3669923	332591	2073049	987131	175635	98693	0	0	0	259372	2558925	38184356	45285748	27876074	35264204	32260642	40769744	38263140	26783772	48203572	95005344	82913072	122374856	86271664	80288912	90808776
Adenosine diphosphate ribose	145546	124364	160632	147902	94856	102319	173955	113296	0	15510	27281	0	0	20924	0	0	30026	0	0	27996	36652	47643	122604	126882	114759	221698	54266	98947	92577	204118	238187	72565	294918	542479	181316
Adenosine monophosphate	2389199	2035158	2783975	1949853	1837478	1523734	1684314	1825681	1412051	2062407	1453719	1910976	918760	1401650	2081923	1298134	1310626	1199183	1498291	1803668	3622335	7464082	4623064	4693298	7494667	7939181	4664831	5086837	8668914	13128102	11687257	0	13117591	11027205	6617410
Adenosine triphosphate	33025	0	0	30408	0	0	0	31677	132542	159688	224074	79934	158284	71424	155057	274169	211636	186768	141525	134538	0	0	0	0	0	0	0	0	0	0	24830	0	0	17597	0
Adenylsuccinic acid	52821	32432	48557	32555	31324	31783	29743	27435	0	0	32308	0	0	0	0	37035	33298	22684	33057	25551	22163	38100	28228	36279	43848	31385	0	19498	26075	25295	101581	0	56542	92366	0
ADP	503611	286708	252404	419703	236628	295359	294768	372277	494969	752569	744544	604344	497334	402644	615987	666996	702017	695588	602035	750161	250953	369388	298308	276175	610937	440060	115207	332409	559922	300420	1220964	0	564080	833821	0
Allantoin	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Aminoadipic acid	306265	299021	322220	241144	325174	166812	233959	159739	608291	580193	632336	578466	797364	553641	404755	705339	679012	587500	621608	394102	161896	291631	118427	200588	160327	316750	271956	207535	637498	609252	585661	517630	594073	697617	532150
Argininosuccinic acid	49208	36466	46129	34849	27064	27973	33115	31272	29119	29816	29859	28797	35443	22754	20930	29886	36777	30185	27975	27292	30255	60472	37909	33654	36555	48671	34063	23609	57713	77483	114508	57516	80219	64602	58268
Beta-Alanine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	450547	0	0	0	0	0	583095	0	472978	423211	0	597399	0	408360	0
Betaine	74451240	43629592	64609696	41467680	44903984	37417132	54982992	46804084	3412151	3432299	3147855	2743647	2987676	2752867	2410559	3195560	3629097	3585019	3833187	2769454	88141584	171005440	99899944	102706848	107282848	108511144	69021352	103747536	138729712	233319984	104327152	141963088	183416368	212536208	124503592
Butyrylcarnitine	2593030	1821552	3059880	2178099	1955888	1633959	1579702	1606953	821638	782120	1322292	538190	882414	869789	500599	1104924	962963	732489	807444	930713	3218878	6425460	5366520	3998587	5220274	7195314	6968354	4509411	11782896	10562030	8624072	10612936	14105089	9163341	11484513
Carbamoyl phosphate	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Carnosine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	27432	105473	50852	67671	94937	80034	70991	78099	88424	107091	46215	264856	218491	0	97429
CDP	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	18871	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Choline	135058304	132418392	146046736	110853280	93542224	102814232	93570264	100015432	90557552	78025672	105191400	88238712	66364200	0	72466024	81447648	77950304	69188288	89593416	82693416	186070256	253328960	144518528	223703072	207709792	205931312	169494000	162889312	186929216	270508960	271764640	304830368	394663872	360594784	209483952
cis-Aconitic acid	960279	747034	1324681	682628	693538	498962	448113	550286	578038	275476	403256	441668	288021	332446	534848	810132	417401	534989	392578	312159	343659	338640	421162	407762	856827	705535	474679	927240	732872	977217	900763	616967	980066	970620	450419
Citric acid	4163124	1792857	2351862	3038401	1212514	2015171	2213790	2167402	3108454	2679235	4362645	3233615	1912466	1059574	2695440	3770085	3003945	2756816	2113517	3467416	0	0	0	0	0	0	0	0	0	793296	2590572	214278	1933460	1896357	0
Citrulline	1859760	1831737	3428867	1524132	1804855	1648547	2189520	1811338	822498	633689	549488	670423	333194	552407	375852	963658	594036	493348	608258	616628	2117396	2150706	2312403	1642891	2003598	2194532	1715641	1381163	3419078	4944724	7511984	6672668	6548072	4479264	7145768
Creatine	994596480	948288960	932242752	967717056	952856384	940959232	997766976	878081792	617547904	578749056	694920256	618554240	607380352	472849024	412037696	594695744	648485952	601863680	615420032	610770048	1936245248	1854166528	1871527552	1839342080	1873253888	1938502784	1814357120	1897494016	1977540480	1950270848	2034722816	2009705344	1946455040	1868064384	1881156608
Creatinine	10435471	0	0	15262680	60320080	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	15178901	14986530	15107259	16036084	13510684	16440813	14328790	13123609	25021950	19954782	28480738	24527328	23434326	18066744	25055250
Cyclic AMP	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11374	14173	11620	0	11127	11929	0	14551	34350	35487	25384	22267	19331	19402
Cytidine	3234704	3512020	3589166	2498492	2616826	2478454	3172104	1989356	80409	98406	241843	95111	99095	160515	134950	524431	566526	381180	704635	329074	1993106	2630462	1712451	2291507	1563026	1375270	1292969	975537	1401450	3914377	4336681	4147439	6891758	5870392	5293070
Cytidine monophosphate	61357	46300	57096	45830	36063	36319	43606	41238	19958	0	22319	23193	0	0	0	21173	27201	0	21446	25128	57686	124514	70595	75985	175425	171891	95046	124570	194667	922882	761312	199164	698204	675412	369088
Cytidine triphosphate	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Cytosine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
D-2-Hydroxyglutaric acid	1044910	1078180	850952	1312412	1190750	1010726	1153060	1303317	1853615	2299558	2046370	1684660	2170060	1408496	1515314	1699958	1641914	1782832	1548998	1927274	1928353	3523210	1466941	2836508	2721178	3351240	2427516	3414512	3978073	2750330	2398474	3473226	2910398	2352962	2320521
D-Glucose	447779	463534	313719	409546	416955	409638	161870	189871	578154	530712	553445	1228147	472474	484847	865779	487675	542316	637171	556854	419859	239829	80818	162420	84317	504464	352358	155784	233345	165605	241352	419090	179508	444024	366433	500379
D-Glyceraldehyde 3-phosphate	102178	170760	201408	54565	69065	112843	108006	122131	128221	48521	36104	44491	37352	80946	75222	112228	68686	86844	74269	63680	19124	20037	20263	22088	26803	33855	0	27875	24851	200849	627375	41056	479164	1033637	56877
Dihydrofolic acid	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Dihydroxyacetone phosphate	4131779	5449116	5144580	3266982	3859197	4304526	4366594	4802886	5234840	2866154	2257444	2640811	2114527	3447950	3727475	4537922	3747593	4874734	3139556	2719332	689739	289435	466429	600369	347554	798076	109748	436450	505000	1446160	1380766	256586	1386544	3653928	1035272
D-Ribose 5-phosphate	576652	620294	585604	321408	414385	531242	571420	474011	233861	193668	265975	225994	209067	198357	173066	239330	313185	237937	281156	283396	154286	72807	174706	164393	100038	123898	43511	43241	84087	437631	865883	108661	824706	1377266	355916
D-Sedoheptulose 7-phosphate	142442	137452	156606	102235	77181	97326	96524	79249	84691	103966	104764	85267	91198	67116	55513	95672	83865	66312	81210	110081	144976	126456	175249	103317	153286	152324	90328	48323	165733	1513802	5758830	137993	5152905	4585814	564242
dTDP	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
FAD	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	38153	0	0	0	12121	23354	0	0	14141	14497	0	13278	22240	39214	35967	31599	39486	38229	35508
Folic acid	0	0	0	0	0	0	0	0	14527	0	18725	16176	12509	0	11351	15933	13074	12177	15251	12054	12123	11754	0	0	11714	12068	15851	0	17020	33328	20820	25174	39589	24400	43151
Fructose 1,6-bisphosphate	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	28561	0	0	0	0
Fructose 6-phosphate	768704	1002924	652095	616448	557755	765938	1104683	849341	827781	1120842	1085505	1086748	1046743	851368	945748	1127754	1159710	959716	1207418	1132709	1724968	1016245	1745132	1950590	1098146	1200906	899624	620944	957867	4527648	11065347	649298	10341396	14406323	2363645
Fumaric acid	2957460	2807635	2850222	2356750	2307134	2221889	2334023	2283618	2993392	2876515	3210080	2633470	3231776	2718378	2386755	3321010	3227861	2936172	2956822	2752204	1752197	2664431	1688685	2199760	2262066	2411114	1296533	2081661	2743448	3838617	3155546	2614122	3519098	3783370	2696333
Glucose 6-phosphate	1035377	1746780	1520290	734127	699310	997854	1239227	1034993	933729	695240	881885	811474	703997	691865	824919	1154662	1160828	926039	1014308	831066	1989860	1002454	2209347	1436027	1476207	1666412	1263470	611539	1346985	3118882	4802548	0	4709045	7033826	2225244
Glutathione	2368360	1388333	1731664	1603388	1244639	931557	1193064	1497724	1540389	876477	3437354	1336580	1450072	1361970	2538576	3364594	3399061	2107381	2709797	1726997	4139061	9051809	6284848	6998768	7643094	2170299	2411366	5074030	4163745	13405544	42591964	9752352	17728024	16992160	4676382
Glycerol 3-phosphate	1142808	625141	1362153	1182107	1058664	1095687	906782	846515	953219	569351	1306112	867609	839563	563371	910724	1010309	916507	764649	456374	1323380	2285858	2423413	3204322	2360226	2986934	3066049	2216214	2336758	4890936	5935861	7457570	3013869	7544564	3691218	3792247
Glycine	14824951	13121309	14221126	11845706	11117238	10990006	11242537	10426479	15074897	15826524	16737780	12530606	15434546	12760417	11065595	16861696	15213805	14342503	14723131	13179095	17085560	21211948	10882535	31916432	13159326	19516536	17672006	12573935	22928096	38885960	26349612	40654652	17476194	19566060	14240464
Guanidoacetic acid	20096332	13523082	17070856	32800238	34171648	12610871	36482008	23146376	0	0	0	0	0	0	0	0	0	0	0	0	102098240	216591648	140039152	148686672	154338672	224574160	160044896	138481168	188943776	239097232	95180864	189234288	205015024	373547392	151341536
Guanine	75568	81512	0	130668	0	112302	56312	0	2018747	2482911	2339648	1819794	2728402	2027618	1347092	2788240	3186051	2351181	3233659	1359655	344830	530903	391313	273313	264989	414825	625228	228982	433069	1003645	375490	4821836	839811	407965	1351215
Guanosine	112475	182568	157477	115532	96507	109346	165394	150391	88398	89870	125398	83607	143656	93334	89396	121256	130189	115802	164896	95084	129946	129083	115073	126517	119727	121797	138902	78601	133502	528690	263894	588299	454634	573726	540073
Guanosine diphosphate	48603	0	0	49183	0	0	0	0	0	61939	72269	55110	0	0	63372	70220	70890	56705	58389	68457	0	0	0	0	0	0	0	0	0	0	39860	0	0	34685	0
Guanosine monophosphate	817702	534745	802002	518658	439568	443238	555648	276139	107384	132892	139058	145735	0	0	93974	99552	115136	94736	137122	181498	515618	1137940	487533	716599	1270704	1242262	641865	792911	1516994	2262346	2699778	638993	2817560	2427839	1087908
Guanosine triphosphate	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Homocysteine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Hypotaurine	40905308	27547346	25038688	37125024	36035196	27718322	41950444	18976384	5858528	0	9057499	6106026	4522310	5561752	0	6347968	7507670	6410720	5348768	6950720	92122992	109468184	69533680	86550680	90475632	107910096	68801672	111419760	113833184	138140624	104189936	96312640	115326168	205739328	87954304
Hypoxanthine	72409592	77213096	76508656	59762124	69262920	67968256	71838384	64356228	30525126	32699930	35792100	29396952	36867088	32633474	22871454	41404932	42515008	34425816	42030876	29240334	94316072	115546904	81292776	87348016	62650092	48355704	51809944	48610020	53891400	80226912	97841080	71428352	148531056	125286968	122564352
Inosine	16664575	21302284	21558228	15854970	16446872	15768188	20942082	18541512	3355180	4808084	4873118	3237670	5425403	3367074	2787650	5260425	7499332	5097552	9630928	6319972	20094640	19165296	18928452	21987628	11233310	7798592	10875168	2569271	8022345	17284254	24797676	15436869	39572056	34401220	32863820
Inosinic acid	319590	168301	608071	228828	114444	187421	254960	172209	179209	94013	226843	169774	205433	80027	112989	133069	186340	129854	176825	99839	73878	75663	72075	41394	59285	42476	46574	50393	85212	100444	288778	54632	395716	100153	133887
L-Acetylcarnitine	105853768	84046536	92510328	83869264	85515880	67907768	72090064	75152152	79870928	78586784	99049600	63568580	86777136	65014724	50996024	95091104	86446880	70369360	76810696	77057184	151924128	249536992	157095280	215829152	205886976	246666448	201672208	220091168	318049152	368153632	283011616	346037088	435245664	380428160	276499584
L-Alanine	75474728	68435296	69565200	69648592	62802660	63084496	61739452	64623668	117019256	115209344	119729280	111804216	122312480	98572024	93790600	118951104	122048736	115172960	111841328	103143648	105059064	131162432	95589160	117989056	94099600	132673400	119402360	104390192	130889560	119664472	101709312	115139576	116874744	125004904	96880728
L-Arginine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
L-Asparagine	1635687	1350020	1474333	1197074	1371772	1042427	1199900	1348024	2021852	2166428	2070416	1908134	2129999	1637325	1791705	1917550	2111652	1815981	1819970	1846960	3088566	2934636	3394206	3086331	1838965	3518323	3589738	2286550	4843146	6423973	7847681	5952488	5912554	5788247	5915148
L-Aspartic acid	12840134	10721077	10786301	11618259	9909760	8333427	11430693	10228705	34335004	32297464	34987824	35385972	34621456	31996544	39353324	39898340	36771924	35485760	37531372	31289242	3893784	7493560	3566734	5097544	3563851	4704470	4697057	3511437	3996469	6211424	5352578	6705971	7017798	6455094	5187798
L-Carnitine	170408416	138230976	175855104	121393192	119953344	105418032	124902480	149864912	79497520	78437616	92440792	70714872	76144864	66157948	52720360	90379304	83327272	71184024	78187848	77623536	194791504	282707584	235698288	198216512	270174272	281413600	260174112	245563632	374850176	339427168	282025216	303816352	424301920	400631328	362811616
L-Cystathionine	1195135	661408	1161094	790706	177069	482262	537382	1209662	2578650	2296080	3345499	2400581	3000880	2011654	2493033	4304691	3159716	2775874	3357468	2358218	49300	81868	97284	36697	46076	94466	45824	29579	73533	3199102	2363364	568087	1764072	4093344	1584876
L-Cysteine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
L-Cystine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
L-Glutamic acid	158618816	142962080	131064840	135148880	136152240	131272464	140094816	125254584	245054464	245553664	254607328	248176704	258986736	216712304	232997264	256468784	255600944	227554272	256684912	233002016	100123968	123056960	102901624	115919168	105787280	151920000	115059376	125472856	152151696	169738752	175295120	183734320	163785408	172775120	156558208
L-Glutamine	476149440	417123744	494354624	405403616	421231552	409661856	423858816	445011392	340428384	305124576	340459904	330033216	309954016	257246032	268127360	313443328	312735968	294966912	322160256	279648832	743387136	969830528	820313792	757872832	867664512	896785152	864787584	830362560	1053924736	1020209216	1001275584	960954112	1080904192	1075275648	983820608
L-Histidine	15553949	12706648	12853970	12527361	10892763	10482473	10045979	9023170	19393016	21710592	19311656	21826092	19344898	13716483	16262223	20882658	19672248	18424574	19155938	15696711	8579538	13162881	9868727	10511802	11124474	13098363	13783935	12113928	15110046	0	0	0	0	0	0
L-Isoleucine	68422992	59807516	58293356	60200840	57690404	51300208	50459612	48735100	89308000	93251376	104208152	97098288	98291304	76133568	74855024	102076808	98879424	83827592	92880320	87962472	65310456	91234448	51019128	70097080	84231768	106106992	76115288	83278584	128111328	95721448	88403336	95791736	128607728	99619416	84251056
L-Kynurenine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	39908	71343	35433	0	64453	67824	40639	45267	67692	79166	59862	28248	132115	63257	221991
L-Lactic acid	59570480	56622232	42816368	59030020	67827376	48028096	51482744	61919424	107297480	115760448	129520920	90707888	117475160	82175392	63405240	123061048	119595168	90787384	98925504	99872432	177009504	219838432	163135712	207028688	184902896	179360192	173705360	189988272	260539488	263827456	298852832	222097664	377578208	325095808	329160800
L-Leucine	65793796	55055228	53467924	56236676	54333608	49352076	47128816	43827992	87993048	89266312	100876152	96032512	96848504	75395640	72692904	95951736	93027056	82493232	88035984	84469272	62569844	89397904	51490400	72325928	95682848	104271232	81320504	85568176	130597416	140114752	135612464	128752696	169141968	153868240	128450664
L-Lysine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	13655438	15382657	0	0	0	14467748	0	0	0	25823074	31829094	31548458	35950456	35624740	0
L-Malic acid	57061452	53453216	57375604	45838696	46203884	45069812	48213676	47184748	59201596	61257492	63275684	52362240	62424948	55695500	49375252	64225708	63789220	61740424	63862908	57775828	31053156	43715056	36213432	38771520	43528772	47180360	25389142	32453630	53610796	69390872	66494912	41569844	66509248	69084856	53597524
L-Methionine	32761812	28774002	31175972	28019674	28107928	25188632	24904830	24287056	44114172	46694800	50425872	47716904	48290820	37317912	35719708	49256188	45177392	41041420	43587220	41219080	39437620	50870288	37232096	36913752	52457028	54933700	47608796	46262664	76381584	81853280	81779448	72188256	102815576	87924824	88095056
L-Phenylalanine	46118912	40366680	41781188	39848984	36772716	35237264	33301944	30986684	59885368	59430444	67399616	64207772	63173480	50249616	48728288	66353520	60959652	54791252	59249648	54207748	51560084	72792672	49813080	52024116	74143360	77106048	64821164	60698896	103193064	118351048	123144256	98620824	148055808	122615784	129520112
L-Proline	197784544	173463760	180582912	172944160	180041600	163777888	171118224	183736336	206679568	222350192	234763072	208407328	228945424	184953088	170515728	234371776	219370432	198978848	213300480	215086528	354387296	432276736	392420608	332118080	442543648	458771584	429583392	396480352	592304128	462430816	529564608	464797504	602087360	584526720	600336064
L-Serine	15546795	13253906	15905261	12453996	12386843	11349680	12593367	13757963	14501266	14379156	15560759	12855081	13834874	11980615	11134894	15449111	14053193	13206377	14023451	12556330	16531094	20099712	16798972	17376634	18975446	21506364	17615662	17298080	24631974	26634882	30683676	26688406	29646712	29747664	27883092
L-Threonine	2658030	2240003	2642355	2268296	2110733	0	2369894	2350739	3641029	3503379	3856230	3156532	3632960	2947814	2788776	3855902	4049123	3544299	3594451	3049362	4636544	6402752	4904152	5714110	5932883	6788997	5809329	5408030	8072788	8963788	9262894	10370733	10080932	10875560	9296059
L-Tryptophan	5945911	5182875	5440814	5190882	4800134	4407574	5210162	3732460	6781680	6889862	7977028	7474233	7705844	5735266	5666877	8088321	7540264	6359448	6673604	6387487	5837892	8084290	6004493	5743702	9301418	9425325	8148348	6863262	13721359	19942506	19454088	16652211	25196528	21086958	20738810
L-Tyrosine	24917190	20286454	22887930	20415426	17750526	17347432	17219800	17365286	27835778	28889366	34097036	30500166	30836362	23978126	22735732	32192166	28572244	26336544	27167132	25934768	20244848	31940130	22024214	22271170	34207260	34933424	28450170	26488752	45578568	55181444	55354756	50789968	62085724	57998712	60942812
L-Valine	50867028	45215752	43652676	45110816	43276600	38443508	37520868	38439468	65796684	70983632	78573704	74385488	71651816	58456400	57583964	74630112	69451512	65384548	68476880	66204992	56552312	73513808	46876292	57801976	75110368	78994928	69067960	70188976	97479048	106104704	102909912	94825632	127218312	117453520	103311296
N6-Acetyl-L-lysine	296544	312958	0	0	234857	264755	173256	0	0	250978	0	0	0	175442	207742	403858	338073	211857	0	161433	674177	0	0	415365	2067850	4953222	648967	779467	1016321	0	0	0	0	0	0
N-Acetylglutamic acid	3980653	3528734	3337714	3299598	3487129	3408606	4112328	3547880	5641302	5425132	6066112	5193935	6423878	5250504	4595308	6431158	5938117	5125146	6566814	5115650	2513145	3013924	2908832	3575236	2894639	3650548	3249678	4469290	4493754	4372654	4162580	3665796	3101093	3420736	2812038
N-Acetylglutamine	84415	75524	67752	62930	61332	52659	62442	65021	56966	44329	73802	48341	53094	30152	35696	55662	43436	44413	50329	53213	24300	37802	31924	35622	34891	48173	34399	30237	65248	264987	347741	138695	271477	346511	281540
N-Acetyl-L-alanine	192301	143519	185258	170686	149224	138584	177600	204561	762396	723115	964623	613163	1002130	662264	516198	1191672	1129583	873467	895547	514028	532368	809953	632532	562569	944859	658103	606925	690367	853902	1352387	1062661	1251250	1420964	858035	1059142
N-Acetyl-L-methionine	197555	139652	155276	162561	150655	134335	141315	109996	760483	669167	836319	633485	848079	681823	475702	1014598	934124	687536	864891	518802	123233	178366	90447	140647	168860	155440	110456	259576	143456	360421	387622	334595	526945	332381	433137
N-Acetyl-L-phenylalanine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
N-Acetylornithine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	29917	47700	36330	30434	0
N-Acetylserine	1117595	909644	992524	940461	838454	626709	724133	798393	2064074	1810846	2637059	2004581	2291685	1941437	1911757	2444136	2916648	2021752	2232330	1857928	843711	1300995	1105198	861376	1180084	1135828	969332	1099824	1803763	3450905	3316965	2822174	3603939	2919099	2858148
NAD	85508	63275	47605	230106	76557	73566	67922	101799	361119	403447	412527	316288	399188	319762	335409	395197	370434	385073	294608	406936	104861	303718	283896	277277	353916	553066	401799	474100	986904	1118300	897981	852341	1012596	426745	836318
NADH	0	0	0	0	0	0	0	0	0	12752	0	0	16171	0	11054	11639	0	13635	10638	10610	48905	59767	75015	70565	181852	276941	199048	119975	345400	323993	94104	136526	173752	95296	99596
NADP	0	0	0	0	0	0	0	0	11347	0	12878	0	0	0	0	11494	12767	0	0	0	0	0	0	0	14568	12406	0	0	14858	17601	52905	0	23028	20007	0
NADPH	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Niacinamide	153846304	144814448	167285472	111644960	113756064	117264888	129765112	129104904	73330088	75894728	96670544	77810928	90160584	80118128	61990868	91329176	89924760	77251128	82028032	79308264	220779760	260786192	206736032	240250480	173422032	191712432	138056592	207628256	160859616	216165312	276499904	181540384	307235584	337647520	256787200
Nicotinic acid	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
O-Phosphoethanolamine	3973895	2738306	2443259	3238806	0	2341897	2052898	3794736	6566650	8400084	7693664	6110914	6228466	4123382	5755454	8000858	7019806	6595128	7037835	7159702	4161433	6102490	4481172	5542270	7601766	5999430	2988106	5845129	7309434	9240334	13246663	4100231	13734664	13318100	4151751
Ornithine	0	0	0	0	0	0	0	0	0	8608598	0	0	0	0	0	8413326	0	0	0	0	0	3488863	0	2845669	3464116	3261784	3032206	2593053	2734681	5645130	6831740	5793780	8300050	8187470	4474344
Orotic acid	433362	468793	340067	235465	217340	156456	156541	81190	156085	174211	124907	91836	119804	169543	67886	142684	198996	108153	213453	87350	18410	23530	17017	18568	15358	0	0	15315	0	30497	41119	33040	23201	18870	15584
Orotidylic acid	0	0	0	0	0	0	19709	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Oxidized glutathione	207661	179523	148211	188372	128100	169112	255986	155776	182289	316199	215826	162715	255680	120097	134314	256177	149392	208204	184543	218973	889339	1047499	887499	1198730	1269156	2762693	1164026	1305118	3401489	9434955	6336806	7058228	8292824	7282664	6748110
Oxoadipic acid	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	14134	0
Oxoglutaric acid	808141	660936	1008141	604580	507740	631439	502408	310542	633173	742843	649264	714920	885421	621842	500564	748405	685584	417807	491231	399094	299939	290742	302583	197363	359690	724831	266337	386667	1085273	2099528	1625218	2034722	1372648	1100612	1504315
Palmitic acid	0	0	0	0	0	0	0	31953048	0	0	20127184	0	0	0	14696818	0	0	0	0	23807592	0	0	0	0	0	0	0	0	53318348	11054042	11652607	11220178	47230736	84442928	22674006
Pantothenic acid	72244544	62736500	66461176	52642060	48742216	44054864	58880560	47943796	53646992	49190204	69101768	51250720	55594152	53143968	45470604	61865044	56484472	50291872	54240008	50952940	41103604	67598480	33861844	52682724	48944844	74228832	54108588	56941324	88123976	94138616	85264480	72988256	98207584	105603792	84865808
Phenol	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Phosphocreatine	73975	39018	20187	59143	77849	66587	75444	61807	98241	195961	139071	78061	162134	51679	39421	118526	64331	98122	71094	96062	192412	39161	44989	76876	71412	248103	113422	231671	260105	49454	104931	45481	89912	101922	42190
Phosphoenolpyruvic acid	2274151	1678729	1523506	2391051	1934093	2411180	2280815	1880088	1989110	1914051	1900640	2481792	2039889	1683195	1846340	1629011	1816114	1530816	1559467	2337576	70805	91822	85529	102201	337100	335034	89922	169376	239931	543001	930745	247703	1037710	591392	134741
Phosphoribosyl pyrophosphate	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Phosphorylcholine	354596288	323742656	362459680	331102720	300750816	277192320	315161440	311101472	477733792	441080736	526201792	463363008	479139456	416400960	411142336	529603456	479200928	463532096	470103232	438216416	294271712	443375104	326147744	359408736	331658912	401768704	288157792	323633728	388364256	561523072	530762208	339903520	591773376	558824960	308218720
Phosphoserine	0	0	0	0	0	0	21108	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	32127	0	0	0	0	0	0	0	0
Pipecolic acid	610749	524452	695872	372386	392302	0	0	2214812	0	0	0	0	0	0	0	0	0	0	0	0	1869388	1809879	2149684	995993	2117936	2207359	1947376	1833820	3246346	2477305	3046088	1443694	3806700	3764775	4935442
Propionylcarnitine	4137742	3397395	6051400	2137208	2188414	1268304	2181461	3489019	1008049	839225	1028680	834864	827513	858432	651221	939975	774433	818652	882417	797200	6338510	12890890	11568169	5427207	7749154	7614718	7518942	6725492	12132542	10578966	11050195	11156492	15971186	9551768	12361967
Pyruvic acid	731660	699231	966311	525223	742982	539859	422024	472323	2741967	1954938	3930055	2010278	3068306	2147924	2085684	3357342	3661070	3240836	3126198	2328036	150463	195266	0	0	0	1052524	0	0	982488	547533	455492	715238	346341	269165	987214
Ribose 1-phosphate	16725	0	0	46485	0	27056	37294	0	0	18186	39734	24021	22510	0	0	0	30797	0	26504	38380	141948	175099	70891	112437	119818	75980	61759	84450	96180	81106	112617	0	170004	207375	0
Saccharopine	23860	17506	23520	0	0	0	0	16483	0	0	0	0	0	0	0	0	0	0	0	0	62515	112456	98639	64945	48588	70747	47645	39007	120107	549364	422290	423277	269129	142703	217511
S-Adenosylhomocysteine	40588	31676	30866	28801	25364	24974	32216	23053	37938	33091	36503	30795	30890	34276	34188	45226	40372	39118	37484	28674	25289	42345	27893	30130	35797	27754	18931	25434	34595	49116	50844	33928	55561	78273	41071
S-Adenosylmethionine	190387	0	0	170410	0	0	0	185270	289475	326784	316734	306556	258231	215427	335734	361304	255401	297869	326911	273760	266119	444809	305259	407907	364274	406216	133916	277169	566429	718895	1006573	503256	635855	735564	631435
Sarcosine	1474316	1788795	2089600	1558926	1694718	1690117	1343775	2308107	5629800	4562060	5340784	4688961	6577400	4525108	4589044	6393286	5292786	5094462	4961552	6472846	2933930	6220392	5331256	10603480	9425472	5030046	14554726	7710022	19205220	98483864	95464664	108463120	97041320	105793840	91243712
Succinic acid	3451660	2570242	2636746	2841161	2795889	2730535	2528428	2213580	4276430	4140145	4277800	3571676	4181436	3736104	3136665	4572967	4844158	4219774	4202216	4250300	2766895	3132506	3009917	3409822	3065370	2901708	2500445	2453209	3484746	4507927	6123283	4573746	5890848	3552897	4520588
Taurine	1116751	978613	838837	1366403	1547136	1541072	776297	1076825	169650	141063	193844	0	169605	0	0	140467	175569	0	0	158480	3101364	2640235	2842524	1856304	4162665	4358871	3183989	4273864	4475948	3712418	3434558	4399212	5451217	7641007	9201564
Thymidine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Uracil	26947	35181	38885	22076	18730	20955	32791	24855	0	0	0	0	0	0	0	0	0	0	0	0	52681	78546	47790	69022	51385	44178	41233	39470	51293	137245	91543	120639	169958	164319	122445
Ureidopropionic acid	734403	643683	689493	665279	641626	584425	466636	657326	913555	871814	935457	822595	955417	702245	677263	935259	916228	830754	819620	738699	1077611	1117847	1111917	1171032	673023	1301302	1247519	838526	1780703	1717468	1983853	1729690	1739031	1722504	1701869
Ureidosuccinic acid	1608034	1321321	1456148	777983	546763	580443	645471	270475	740847	628562	487088	394683	597847	514564	292999	627482	718442	559854	734322	512281	0	0	0	0	0	0	0	0	0	22134	25611	0	14025	0	0
Uric acid	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Uridine	317113	350456	321580	173105	200521	201383	286407	162725	15148	26837	33525	21385	25406	38548	30330	67877	55986	54755	74419	38326	515550	688239	366514	368253	401854	360705	271887	404909	417224	255217	805845	587165	890023	454140	885612
Uridine 5'-diphosphate	15062	0	14308	0	0	0	0	13929	0	0	13325	0	0	13155	0	13386	0	0	0	0	0	20307	14553	13708	27105	22059	13271	17925	33405	61059	61759	52397	72845	42020	60352
Uridine 5'-monophosphate	1226133	1052542	1565535	702540	703518	704308	855272	856261	237419	198529	231325	211617	129080	145533	165518	186455	197651	217882	276681	219006	1580941	2944668	2053050	2036155	2595074	2840270	1975932	2164303	3260282	4963644	5168528	2630076	5559158	4314755	3574342
Uridine diphosphate glucose	162560	77348	192066	64116	55376	53427	52308	109607	96483	91289	113678	88481	105426	103136	72029	120773	127677	106419	93421	77317	87030	236918	196872	100636	258216	261095	170360	204870	434484	1511009	2784879	679374	2242769	1062279	608161
Uridine diphosphate-N-acetylglucosamine	67709	62362	70012	70358	56591	48576	65959	65070	58865	56034	68122	49756	67837	55319	44001	71497	62011	66901	58081	49601	99071	188100	109293	133963	175193	175148	124197	138365	242253	513151	440535	454859	497979	411613	416419
Uridine triphosphate	0	0	0	0	0	0	0	0	12355	16155	28485	12480	20803	0	17386	27169	21971	19875	15574	16305	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Valerylcarnitine	3124130	2759383	4803328	2252830	2176042	1572857	1087517	2525739	137623	111678	228634	116514	125202	175465	165546	197713	194301	201566	161998	168099	4545344	8860404	8999769	3862454	6096324	7661336	6626929	4512698	11289602	9577195	9810505	9213551	15686864	8272648	11343660
Xanthine	1046662	1236571	1241833	792913	1017385	891453	1071667	644815	80591	82789	92828	77965	77774	214245	66539	168101	93711	203551	123966	71861	1510927	2072633	1510266	1366762	1454684	1444123	1565952	1496710	1888183	2291252	2380194	1683140	3431145	2830241	3419311
Xanthosine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Xanthylic acid	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name
1-Methylnicotinamide
2,3-Diphosphoglyceric acid
3-Hydroxybutyric acid
3-Phosphoglyceric acid
4,5-Dihydroorotic acid
4-Hydroxyproline
5'-Methylthioadenosine
5-Phosphoribosylamine
6-Phosphogluconic acid
Acetoacetic acid
Acetyl-CoA
Acetylcysteine
Adenine
Adenosine
Adenosine diphosphate ribose
Adenosine monophosphate
Adenosine triphosphate
Adenylsuccinic acid
ADP
Allantoin
Aminoadipic acid
Argininosuccinic acid
Beta-Alanine
Betaine
Butyrylcarnitine
Carbamoyl phosphate
Carnosine
CDP
Choline
cis-Aconitic acid
Citric acid
Citrulline
Creatine
Creatinine
Cyclic AMP
Cytidine
Cytidine monophosphate
Cytidine triphosphate
Cytosine
D-2-Hydroxyglutaric acid
D-Glucose
D-Glyceraldehyde 3-phosphate
Dihydrofolic acid
Dihydroxyacetone phosphate
D-Ribose 5-phosphate
D-Sedoheptulose 7-phosphate
dTDP
FAD
Folic acid
Fructose 1,6-bisphosphate
Fructose 6-phosphate
Fumaric acid
Glucose 6-phosphate
Glutathione
Glycerol 3-phosphate
Glycine
Guanidoacetic acid
Guanine
Guanosine
Guanosine diphosphate
Guanosine monophosphate
Guanosine triphosphate
Homocysteine
Hypotaurine
Hypoxanthine
Inosine
Inosinic acid
L-Acetylcarnitine
L-Alanine
L-Arginine
L-Asparagine
L-Aspartic acid
L-Carnitine
L-Cystathionine
L-Cysteine
L-Cystine
L-Glutamic acid
L-Glutamine
L-Histidine
L-Isoleucine
L-Kynurenine
L-Lactic acid
L-Leucine
L-Lysine
L-Malic acid
L-Methionine
L-Phenylalanine
L-Proline
L-Serine
L-Threonine
L-Tryptophan
L-Tyrosine
L-Valine
N6-Acetyl-L-lysine
N-Acetylglutamic acid
N-Acetylglutamine
N-Acetyl-L-alanine
N-Acetyl-L-methionine
N-Acetyl-L-phenylalanine
N-Acetylornithine
N-Acetylserine
NAD
NADH
NADP
NADPH
Niacinamide
Nicotinic acid
O-Phosphoethanolamine
Ornithine
Orotic acid
Orotidylic acid
Oxidized glutathione
Oxoadipic acid
Oxoglutaric acid
Palmitic acid
Pantothenic acid
Phenol
Phosphocreatine
Phosphoenolpyruvic acid
Phosphoribosyl pyrophosphate
Phosphorylcholine
Phosphoserine
Pipecolic acid
Propionylcarnitine
Pyruvic acid
Ribose 1-phosphate
Saccharopine
S-Adenosylhomocysteine
S-Adenosylmethionine
Sarcosine
Succinic acid
Taurine
Thymidine
Uracil
Ureidopropionic acid
Ureidosuccinic acid
Uric acid
Uridine
Uridine 5'-diphosphate
Uridine 5'-monophosphate
Uridine diphosphate glucose
Uridine diphosphate-N-acetylglucosamine
Uridine triphosphate
Valerylcarnitine
Xanthine
Xanthosine
Xanthylic acid
METABOLITES_END
#END