#METABOLOMICS WORKBENCH niw_20160202_9761381_mwtab.txt DATATRACK_ID:497 kenanazam_20160222_153248 STUDY_ID:ST000352 ANALYSIS_ID:AN000574 PROJECT_ID:PR000281
VERSION             	1
CREATED_ON             	February 22, 2016, 5:00 pm
#PROJECT
PR:PROJECT_TITLE                 	Metabolic profiling reveals biochemical pathways and potential biomarkers
PR:PROJECT_TITLE                 	associated with the pathogenesis of Krabbe disease
PR:PROJECT_TYPE                  	Disease Profiling
PR:PROJECT_SUMMARY               	Krabbe disease (KD) is caused by mutations in the galactosylceramidase (GALC)
PR:PROJECT_SUMMARY               	gene, which encodes a lysosomal enzyme that degrades galactolipids, including
PR:PROJECT_SUMMARY               	galactosylceramide and galactosylsphingosine (psychosine). GALC deficiency
PR:PROJECT_SUMMARY               	results in progressive intracellular accumulation of psychosine, which is
PR:PROJECT_SUMMARY               	believed to be the main cause for the demyelinating neurodegeneration in KD
PR:PROJECT_SUMMARY               	pathology. Umbilical cord blood transplantation slows disease progression if
PR:PROJECT_SUMMARY               	performed presymptomatically, but carries a significant risk of morbidity and
PR:PROJECT_SUMMARY               	mortality. Accurate presymptomatic diagnosis is therefore critical to facilitate
PR:PROJECT_SUMMARY               	the efficacy of existing transplant approaches and avoid unnecessary treatment
PR:PROJECT_SUMMARY               	of children who will not develop KD. Unfortunately current diagnostic criteria,
PR:PROJECT_SUMMARY               	including GALC activity, genetic analysis, and psychosine measurement, are
PR:PROJECT_SUMMARY               	insufficient for secure presymptomatic diagnosis. Herein, we performed a global
PR:PROJECT_SUMMARY               	metabolomic analysis to identify pathogenetic metabolic pathways and novel
PR:PROJECT_SUMMARY               	biomarkers implicated in the authentic mouse model of KD, twitcher. At a time
PR:PROJECT_SUMMARY               	point before onset of signs of disease, twitcher hindbrains had metabolic
PR:PROJECT_SUMMARY               	profiles similar to wild type, with the exception of a decrease in metabolites
PR:PROJECT_SUMMARY               	related to glucose energy metabolism. Instead, many metabolic pathways were
PR:PROJECT_SUMMARY               	altered after early signs of disease in the twitcher, including decreased
PR:PROJECT_SUMMARY               	phospholipid turnover, restricted mitochondrial metabolism of branched-chain
PR:PROJECT_SUMMARY               	amino acids, increased inflammation, neurotransmitter metabolism and osmolytes.
PR:PROJECT_SUMMARY               	Hypoxanthine, a purine derivative, is increased before signs of disease appear,
PR:PROJECT_SUMMARY               	suggesting its potential as a biomarker for early diagnosis of KD. Additionally,
PR:PROJECT_SUMMARY               	given the early changes in glucose metabolism in the pathogenesis of KD,
PR:PROJECT_SUMMARY               	diagnostic modalities that report metabolic function, such as positron emission
PR:PROJECT_SUMMARY               	tomography, may be useful in KD.
PR:INSTITUTE                     	University at Buffalo
PR:DEPARTMENT                    	Hunter James Kelly Research Institute
PR:LABORATORY                    	Shin Laboratory
PR:LAST_NAME                     	Shin
PR:FIRST_NAME                    	Daesung
PR:ADDRESS                       	NYS Center of Excellence in Bioinformatics & Life Sciences, 701 Ellicott Street,
PR:ADDRESS                       	Buffalo, NY 14203
PR:EMAIL                         	daesungs@buffalo.edu
PR:PHONE                         	716-881-8980
#STUDY
ST:STUDY_TITLE                   	Metabolic profiling reveals biochemical pathways and potential biomarkers
ST:STUDY_TITLE                   	associated with the pathogenesis of Krabbe disease
ST:STUDY_TYPE                    	Animal hindbrain comparison
ST:STUDY_SUMMARY                 	P15 wildtype mouse hindbrains, P15 twitcher mouse hindbrains, P22 wildtype mouse
ST:STUDY_SUMMARY                 	hindbrains, P22 twitcher mouse hindbrains
ST:INSTITUTE                     	University at Buffalo
ST:DEPARTMENT                    	Hunter James Kelly Research Institute
ST:LABORATORY                    	Shin Laboratory
ST:LAST_NAME                     	Shin
ST:FIRST_NAME                    	Daesung
ST:ADDRESS                       	NYS Center of Excellence in Bioinformatics & Life Sciences, 701 Ellicott Street,
ST:ADDRESS                       	Buffalo, NY 14203
ST:EMAIL                         	daesungs@buffalo.edu
ST:PHONE                         	716-881-8980
ST:NUM_GROUPS                    	4
ST:TOTAL_SUBJECTS                	32
#SUBJECT
SU:SUBJECT_TYPE                  	Animal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENOTYPE_STRAIN               	C57BL/6N|C57BL/6N Twitcher
SU:AGE_OR_AGE_RANGE              	P15-P22 days
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00091	age:P15 | genotype:Wild Type	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00092	age:P15 | genotype:Wild Type	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00093	age:P15 | genotype:Wild Type	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00094	age:P15 | genotype:Wild Type	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00095	age:P15 | genotype:Wild Type	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00096	age:P15 | genotype:Wild Type	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00097	age:P15 | genotype:Wild Type	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00098	age:P15 | genotype:Wild Type	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00099	age:P15 | genotype:Twitcher	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00100	age:P15 | genotype:Twitcher	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00101	age:P15 | genotype:Twitcher	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00102	age:P15 | genotype:Twitcher	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00103	age:P15 | genotype:Twitcher	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00104	age:P15 | genotype:Twitcher	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00105	age:P15 | genotype:Twitcher	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00106	age:P15 | genotype:Twitcher	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00107	age:P22 | genotype:Wild Type	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00108	age:P22 | genotype:Wild Type	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00109	age:P22 | genotype:Wild Type	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00110	age:P22 | genotype:Wild Type	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00111	age:P22 | genotype:Wild Type	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00112	age:P22 | genotype:Wild Type	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00113	age:P22 | genotype:Wild Type	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00114	age:P22 | genotype:Wild Type	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00115	age:P22 | genotype:Twitcher	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00116	age:P22 | genotype:Twitcher	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00117	age:P22 | genotype:Twitcher	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00118	age:P22 | genotype:Twitcher	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00119	age:P22 | genotype:Twitcher	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00120	age:P22 | genotype:Twitcher	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00121	age:P22 | genotype:Twitcher	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00122	age:P22 | genotype:Twitcher	
#COLLECTION
CO:COLLECTION_SUMMARY            	None
CO:COLLECTION_PROTOCOL_ID        	COL_PROT
CO:COLLECTION_PROTOCOL_FILENAME  	COL_PROT.pdf
CO:SAMPLE_TYPE                   	Hindbrain (pons, medulla, brainstem, cerebellum)
CO:VOLUMEORAMOUNT_COLLECTED      	entire hindbrain
#TREATMENT
TR:TREATMENT_SUMMARY             	none
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	None
SP:PROCESSING_METHOD             	Homogenization
SP:PROCESSING_STORAGE_CONDITIONS 	On Ice
SP:ORGAN                         	Brain
SP:ORGAN_SPECIFICATION           	Hindbrain
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Experiments were conducted according to the protocols approved by the
CH:CHROMATOGRAPHY_SUMMARY        	Institutional Animal Care and Use Committee of University at Buffalo and Roswell
CH:CHROMATOGRAPHY_SUMMARY        	Park Cancer Institute. Twitcher mice were maintained on the background of
CH:CHROMATOGRAPHY_SUMMARY        	C57BL/6N. Breeder C57BL/6N mice were purchased from Charles River. Freshly
CH:CHROMATOGRAPHY_SUMMARY        	collected hindbrain regions from twitcher and WT littermate mice at P8, P15,
CH:CHROMATOGRAPHY_SUMMARY        	P22, and P34 days were transferred into polypropylene cryovials, and then frozen
CH:CHROMATOGRAPHY_SUMMARY        	in liquid nitrogen and stored at - 80°C until the analysis.
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	See document
CH:COLUMN_NAME                   	See document
CH:METHODS_FILENAME              	Protocol.pdf
CH:SOLVENT_A                     	5% phenyl
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:ANALYSIS_PROTOCOL_FILE        	Protocol.pdf
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Thermo Trace DSQ
MS:INSTRUMENT_TYPE               	Single quadrupole
MS:MS_TYPE                       	EI
MS:ION_MODE                      	POSITIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	Peak height
MS_METABOLITE_DATA_START
Samples	UBUF-00091	UBUF-00092	UBUF-00093	UBUF-00094	UBUF-00095	UBUF-00096	UBUF-00097	UBUF-00098	UBUF-00099	UBUF-00100	UBUF-00101	UBUF-00102	UBUF-00103	UBUF-00104	UBUF-00105	UBUF-00106	UBUF-00107	UBUF-00108	UBUF-00109	UBUF-00110	UBUF-00111	UBUF-00112	UBUF-00113	UBUF-00114	UBUF-00115	UBUF-00116	UBUF-00117	UBUF-00118	UBUF-00119	UBUF-00120	UBUF-00121	UBUF-00122
Factors	age:P15 | genotype:Wild Type	age:P15 | genotype:Wild Type	age:P15 | genotype:Wild Type	age:P15 | genotype:Wild Type	age:P15 | genotype:Wild Type	age:P15 | genotype:Wild Type	age:P15 | genotype:Wild Type	age:P15 | genotype:Wild Type	age:P15 | genotype:Twitcher	age:P15 | genotype:Twitcher	age:P15 | genotype:Twitcher	age:P15 | genotype:Twitcher	age:P15 | genotype:Twitcher	age:P15 | genotype:Twitcher	age:P15 | genotype:Twitcher	age:P15 | genotype:Twitcher	age:P22 | genotype:Wild Type	age:P22 | genotype:Wild Type	age:P22 | genotype:Wild Type	age:P22 | genotype:Wild Type	age:P22 | genotype:Wild Type	age:P22 | genotype:Wild Type	age:P22 | genotype:Wild Type	age:P22 | genotype:Wild Type	age:P22 | genotype:Twitcher	age:P22 | genotype:Twitcher	age:P22 | genotype:Twitcher	age:P22 | genotype:Twitcher	age:P22 | genotype:Twitcher	age:P22 | genotype:Twitcher	age:P22 | genotype:Twitcher	age:P22 | genotype:Twitcher
1,2-dipalmitoylglycerol	258576	309088	197817	N	92343	125231	215900	136132	195963	N	153608	239886	168869	N	235278	135057	181218	146265	N	184841	206338	136737	202575	182441	191258	197401	117708	246855	73190	273825	198088	161903
1,3-dihydroxyacetone	18281	27697	N	16387	17973	21924	14231	10635	29302	21889	N	15637	N	N	19376	2679	18015	13956	21619	N	N	N	16093	22045	N	24972	9232	20001	13919	49450	N	9938
1,3-dipalmitoylglycerol	N	207664	88979	109274	128646	112363	149587	33954	69705	112287	75242	105591	89682	N	88211	35319	148441	169424	117692	123214	169087	183408	69019	86016	136159	154778	105302	147869	129686	119477	111805	153340
1,5-anhydroglucitol (1,5-AG)	194480	213953	259763	321517	1296030	340831	321817	367558	145920	121878	193022	291695	334931	268260	354749	488257	206169	186127	149209	101811	209693	135698	196786	140416	508327	202222	425099	378818	204911	255023	325025	277574
1,6-anhydroglucose	658752	239450	426172	393596	252886	575582	250744	619106	205253	277099	314723	533323	195297	463287	313830	177663	466298	278674	429196	240476	254696	182151	231955	367941	302155	158044	180647	174153	237778	493836	449849	342667
1-palmitoylglycerol (1-monopalmitin)	622268	451697	386108	346956	346576	400059	418504	323577	444431	347602	372298	353321	364904	412590	453584	290006	463836	408934	343787	398073	445552	439993	430101	294852	395679	399286	391231	373387	351415	323629	424724	459514
1-stearoylglycerol (1-monostearin)	723313	503604	418966	618320	403595	579666	545958	516819	535592	467715	437912	569784	627034	615978	631873	423460	603916	523051	443981	445584	562097	554462	490282	408589	439586	461986	380487	544873	414649	453895	515282	580786
2-aminoadipate	122027	115981	115455	122376	150174	126664	127685	104524	151594	128121	112259	86211	96671	113667	122780	94485	406709	456563	494423	474854	322345	251630	378754	349088	448456	388791	438634	408593	456394	119831	382866	391036
2-aminobutyrate	813086	908940	927091	1263894	634487	1501272	922310	885091	1102125	1294217	580850	1092548	1287139	1100974	1135257	902548	N	257033	143921	N	N	N	N	N	284278	242723	193895	181492	N	217929	N	N
2-hydroxybutyrate (AHB)	413948	403017	311101	283796	163865	429349	363171	314191	358014	360821	348228	311254	371424	295483	433475	384949	195480	142024	186574	115406	120322	164890	208835	168383	200794	123034	N	167420	138883	223165	182034	192257
2-hydroxyglutarate	662316	605525	673717	584512	602579	663926	645025	811978	495110	560466	591776	579249	573258	621595	651160	821032	562199	622909	518762	646239	660661	597981	646373	679012	598372	718544	531178	615573	643084	574002	724634	712196
2-oleoylglycerol (2-monoolein)	N	N	N	25991	N	N	N	7766	N	N	N	N	N	N	N	13326	N	N	8066	N	N	N	8782	9121	N	10584	N	12222	N	N	N	N
2-palmitoylglycerol (2-monopalmitin)	291043	139402	251271	176963	227001	N	247535	219688	193594	314546	234058	255161	238503	182030	271374	245516	252469	N	213245	338311	242863	288757	346707	167490	278233	171933	258285	242104	272766	230541	276498	287445
2-pyrrolidinone	1100986	774584	1092954	849057	793801	1254914	859718	1278442	722666	809343	929192	1401200	844765	973688	1042914	949350	1764517	1265893	1246957	974738	1224341	1139832	1079007	1390148	1245006	986455	963425	1055995	1212663	2248678	1323631	1355173
3-hydroxybutyrate (BHBA)	1756723	1440389	4006026	2802544	777199	1029902	2531899	2147705	1285117	3458918	3213789	2315599	2198094	2586926	2535780	2640329	1782972	864224	715270	888705	792636	870765	930610	859749	3297883	968743	823501	816096	844352	1433936	1328524	1409718
3-phosphoglycerate	139960	123590	124387	98725	164074	138157	97170	118524	67107	83956	71899	218125	103045	90285	88914	88313	113339	106209	75944	69400	93429	99603	67864	99104	55457	72052	60155	96049	92506	105842	90786	87732
3-phosphoserine	35570	120703	148838	151644	N	42853	209558	150817	20813	180342	171162	26871	31000	66484	104440	23408	174611	175952	156279	129410	186691	170467	147444	103832	131218	159287	109416	166815	151134	172023	141922	159229
5,6-dihydrouracil	748992	334648	347696	463510	386190	628270	346636	414869	511712	347974	385563	365666	589159	507691	547818	448788	349681	236542	237979	189112	241664	260123	240192	503150	282316	273189	224790	214283	276048	240037	322589	337009
5-hydroxyindoleacetate	55530	118139	178057	132117	168520	166960	119874	113207	125667	61092	131869	144943	106689	140867	158710	135343	113622	81623	71594	85037	61034	117238	88106	136803	119639	118870	115031	111007	125558	138054	153979	125771
7-alpha-hydroxycholesterol	733116	440945	321366	508887	304569	538386	396039	595063	424250	401436	416307	551785	571376	545436	515703	277819	500889	402004	423485	209795	425325	276020	287935	299081	271487	336586	299012	351251	201082	414491	290162	303777
7-beta-hydroxycholesterol	1357157	767463	715782	805660	535034	789827	585725	922775	867821	724452	821555	992584	926181	949485	937003	606605	947483	688067	835054	487199	808707	569433	698969	639529	561597	563237	577404	721261	521843	783932	615155	748040
adenine	1354747	1124558	1241991	1207659	631810	1016453	1237239	1350928	1235734	1180886	1187133	977323	1261519	1180867	1199899	1332876	1333362	1215880	1235130	1545815	1212334	1169518	1285601	1326041	1042423	1155333	1259097	1135546	1219513	1011196	1104058	1203460
alanine	42103192	47403280	42616372	42414576	35981008	48208360	44048228	45292012	40963708	36194152	40432096	43274152	45997632	42766416	42862160	43999672	41683308	41533192	36927252	38187968	41825936	42750792	45641876	46238000	37945268	39717696	35604796	41446660	42614640	42649976	47696576	46999524
allantoin	80152	94679	193017	247082	144011	124615	138699	113095	105076	201354	151553	106805	105833	119295	87642	128350	125386	66385	74869	64335	60952	82081	74140	74321	95747	86019	71946	60299	92963	101458	110412	149491
allo-threonine	31477	24877	13986	40222	24005	41686	37993	26772	35327	37310	31259	26688	20688	50705	N	24012	N	N	N	6660	14891	N	N	10498	29628	25372	21466	N	24806	17950	N	24523
alpha-tocopherol	N	29744	17436	N	18003	N	68254	6943	38631	2651	23975	N	N	21279	N	17742	N	22914	N	41115	17264	27035	24762	N	40522	24098	37653	31493	56048	68130	29575	45314
arabinose	290976	325874	293919	318775	238051	370272	337353	403959	210435	317640	291874	274170	272759	278419	205073	344756	242824	354604	234154	232349	213398	213899	356238	239224	158865	223282	166034	N	250212	233725	232856	302207
arabitol	60860	56845	52675	63788	43354	45148	43530	57915	49390	45328	62129	55804	53269	50539	48344	55743	100587	99692	75241	62758	73946	129234	92910	79075	51620	56842	41337	80650	68727	53446	68674	87862
ascorbate (Vitamin C)	24051610	24280842	31521494	25106358	28217222	34602480	31068398	24812606	29333982	29972460	26563892	15684813	23113010	25119384	26200756	27110350	17414090	23325478	10300415	24197748	20334110	23201420	23621598	23386402	23713098	22410260	24783270	13809001	27423302	20338764	24180682	30069054
aspartate	81119264	73259592	76625552	64708600	48536644	47188708	76292064	86425136	82719808	68307328	70494488	57651692	73906656	73968664	87874656	78018056	120687864	108521248	108159456	133781336	116609128	107720952	122378840	121874688	105483064	113291024	124643536	115518016	120318360	111236840	116202680	107818616
beta-alanine	662004	738840	576074	748385	601868	527840	696956	675874	750148	608158	663597	430132	979577	588005	778153	747584	833632	755642	678674	843702	937072	817734	965058	693469	791132	786785	767064	960418	684530	447862	759774	669325
campesterol	515157	430026	353092	460910	401422	453431	533661	363951	501379	513743	510820	494061	633682	470270	392516	439014	363796	195820	242776	284086	277403	370412	232818	345410	323004	308726	310339	244475	337924	352657	282339	397218
chiro-inositol	N	8173	N	N	59272	N	N	26204	14048	N	24695	N	N	30095	N	N	46616	36446	31921	55168	28916	37496	50048	81090	N	41821	39228	42377	33342	60910	42844	79164
cholesterol	52353392	76773544	62058772	56205304	53325124	55808220	58087868	59748868	46926332	53776276	66374244	64619256	46020868	52928628	54966400	40970876	67621504	56860556	59394244	63804024	62811156	63635992	53471936	51745436	58125300	68419896	53785128	54160076	51582684	70342920	65193408	60352524
cis-vaccenate (18:1n7)	829381	1172579	1006384	840519	839320	828025	975743	877996	900855	926105	1016180	762697	800767	1010623	1136692	868986	1381705	1156467	858425	1365461	1330660	1610760	1339256	1146639	1426184	1178376	1293184	1096361	1198097	1030719	1318526	1459897
citrate	2339859	2864602	3040053	2545225	7497836	7928543	2550876	2734128	3603052	3059759	2431182	2793319	2619577	2387254	2658293	3071942	2827634	3069545	3127055	2497106	3032620	2215632	2629129	2290552	2821318	3226603	2414328	3443075	2990027	2627188	2283402	3193812
cystathionine	554894	3279961	6358226	7246867	323294	419731	6221078	4766961	382251	8343418	5371195	369852	406862	6120568	5752828	933569	3032237	3320903	2499817	2996862	2719387	2379818	2597067	2517105	3398544	2476852	2768655	3090805	3267464	2140287	2278872	3041752
cysteine	1641956	1121598	1026083	1107501	904164	1642770	994896	1333284	1671986	1318563	1250368	1094372	1397443	1263153	1621208	1155460	1969276	1658153	1649807	1307490	1679708	1273012	1580344	1473836	1527832	1727524	1121061	2298525	1422863	1675084	1444251	1395634
cysteinylglycine	40688	93742	229859	243678	N	38086	234571	144364	18555	271485	212428	N	24617	77079	171479	35677	266523	255982	222781	294316	230987	191676	203287	264529	199323	178475	244563	255359	238414	210236	198705	261454
dehydroascorbate	631757	456360	234104	516213	169677	382244	391492	689511	428505	531491	374484	507186	623072	513121	462679	385339	637803	618664	641743	276377	531748	251302	339218	379224	284759	487017	274081	540846	331149	410270	370409	343467
desmosterol	1499235	1302032	1107627	1672746	1875031	2256027	1395616	917873	1498857	1432409	1150440	1828227	1938071	1836126	1136017	957665	704353	341065	248562	313279	829388	383909	302995	N	581012	471316	644104	381145	506015	396564	402904	392170
dimethylglycine	201517	287720	267425	325938	502725	248814	276573	142951	288924	134501	N	407058	167521	298431	253680	320372	N	N	N	N	117440	N	N	144785	123953	N	N	115631	182058	152008	N	193118
erythritol	186221	192827	212955	166116	147425	168313	172683	237754	116193	137769	197773	152994	168059	187925	141883	154385	193410	296979	152260	154190	210038	203229	236640	215536	103948	194697	134067	186609	238751	208920	210835	287530
erythronate*	189631	195467	207547	199050	176967	164989	200099	186933	126944	138142	225614	167553	170158	174253	151920	206415	159479	381636	160546	216812	288108	253084	325226	249270	163020	230842	154471	257320	279677	230933	295365	290853
ethanolamine	6523741	8729155	7381351	8654004	8175241	8817585	7431019	6190279	9650783	7699123	6964645	6996431	10459432	7957138	8014642	7870805	5851921	5237036	5497037	5775826	6985941	6584440	7644702	4883426	5897674	8056981	5875513	7138774	6201780	5272543	5600833	5075975
fructose	499872	394330	856427	421651	1105808	773055	382899	521610	527370	836980	714609	456381	453166	334868	434219	458267	556054	414041	889374	894584	675254	509573	669072	646249	526708	534735	752483	652021	640247	449442	520746	554385
fructose-6-phosphate	2576659	2253880	2299754	1612601	4851474	5769057	2077614	2046780	2895466	2257482	1669684	1581770	2026243	1772184	1744957	2043739	1911538	1707273	1759962	1751555	1776799	1610238	1932049	1787593	1523028	1958058	1574612	2116323	1664523	1872085	1727188	1910298
fumarate	1744773	881205	931445	923892	937580	1404336	994831	963691	1170320	789869	764720	1032806	1042701	1064714	1034594	857376	939591	890736	637458	662791	797158	809236	865299	986458	732180	776702	655059	837336	907301	989541	878937	1023836
gamma-aminobutyrate (GABA)	17853494	18686696	20344528	18127654	15725508	15918595	21917592	20129288	17380436	17835178	18054370	13383432	18042588	17369706	21780024	21384952	25439160	24630242	21112802	25615756	24527556	23952934	27539720	24598844	23459078	27123988	22468468	24201886	24494712	19863500	25476012	23373120
glucarate (saccharate)	60916	78384	62844	93388	65921	116831	65950	53704	85063	84574	61706	79427	77981	71961	81832	58605	54742	53559	45214	55717	64051	44318	68359	59276	N	41245	30417	41632	54400	37628	55376	58605
glucose	524781	542101	728028	315228	3598734	2975380	511341	311378	785570	749009	378833	422078	324539	320460	285124	441692	232716	356342	710302	552249	291867	264793	375615	313480	191600	477689	554784	327479	630719	296710	259244	299559
glucose-6-phosphate (G6P)	8257635	7815020	6722985	5372790	18294370	21523058	6777942	7154483	9038962	7275408	5710801	6068449	6411885	5513098	6217510	6592180	6542558	6631595	6425664	5539774	5930008	4830987	6601648	6146156	5548831	7279162	5859101	6784784	6621083	6584611	6173257	6053705
glycerate	148147	111782	82639	150363	117512	89717	103342	118576	110368	63901	146681	155479	142788	111510	123132	137504	86542	93714	127636	100224	94063	119941	95079	97594	81420	46069	90164	76600	85958	99986	122259	105515
glycerol	21022824	18372338	20513880	21200614	15073491	17899818	21210170	22554734	18640606	18702284	22237086	21569818	20497220	21324464	22942298	21252540	26118884	23550036	19625186	23433960	23847416	24235644	27297042	27334460	23810406	22517362	21050096	24577014	22983768	25228432	26714102	26547390
glycerol 2-phosphate	439489	232556	235661	224700	229098	259262	151731	241814	348687	180025	261992	199647	306923	242611	237785	232413	262901	317088	344099	351713	341157	329514	299558	346784	143069	226820	330514	247016	289551	218453	259382	293395
glycerol 3-phosphate (G3P)	6769176	3716991	4062368	3842669	4236514	5089301	3454866	3459010	4877137	4143207	4244564	3986436	5259575	4716540	5155309	3564353	4389429	5762250	5561623	5547483	5180560	5038248	5191266	4965803	2464241	3804961	4078385	4191424	4638204	3023807	3535293	4104464
glycerophosphoethanolamine	87780	155414	376754	171929	N	63575	311525	230572	53225	318409	379224	45652	48316	154672	248048	114279	383441	694690	626575	767879	558826	574240	582934	799015	262392	516173	473925	466464	671961	261046	521515	552381
glycine	58830584	60118516	78014120	61348572	51818864	83658912	64594316	71016080	60731948	63367188	64911808	60584404	59698724	66135768	66123448	65868840	71918368	59105960	64213476	76516216	67264968	68577208	81752712	80974168	76968096	71674104	67916400	70701928	67516904	71033504	80939872	80628056
homoserine	618093	532591	558322	576978	221500	565250	670664	602093	633384	467852	436429	528073	513920	509586	603762	656563	485542	401424	431864	437127	441189	455733	536733	522750	232915	341423	322250	325845	378661	348479	388932	407973
hypotaurine	854780	886166	902486	828807	757427	675590	1035753	885744	1316890	1025513	1029137	415263	1139124	679987	1188525	998607	792037	866716	675330	685205	927259	650089	694281	502550	849222	988822	1076761	1165187	1047552	502558	851893	874800
inositol 1-phosphate (I1P)	1493655	1505355	1450565	1265511	1087139	2034802	1347476	1292209	1446058	1437530	1194186	1509885	1304192	1411904	1535874	1178534	1366066	1396620	1165627	1192300	1041659	1249819	1483404	1415285	1445197	1569918	1159785	1240497	1336408	1019863	1134882	1213252
inositol 2-phosphate (I2P)	330473	274174	331740	182054	170428	355884	371976	166315	174099	169879	222580	342438	222870	219384	230582	291533	224045	224752	213234	224329	172282	262198	268016	170039	188860	216451	136388	182723	134924	289741	192082	198739
inositol 4-phosphate	N	167070	207001	N	N	442873	N	N	121169	114147	93442	91826	61889	85648	N	N	144069	169937	163664	103349	90026	77348	282987	173444	172405	139981	N	N	215347	102759	69923	90925
lactate	246706752	223521184	255537072	243372400	152803216	169989584	251137840	253972272	199117072	249711888	273984416	246681360	250228944	238267360	213528832	254519552	211516496	239743824	240920064	221879248	225357952	225738928	246011248	268519680	186332800	210692848	206559552	254928752	235801472	215286336	267239712	284304128
lanosterol	188966	149776	182105	196391	98992	144288	89580	170462	199597	141991	200518	169572	101751	150444	218570	122290	92623	208041	147070	161253	158809	226369	176397	249300	66067	65242	95227	94697	N	95249	68455	139978
lathosterol	917648	1052896	919706	684457	493926	893323	1022684	831529	692777	854709	975165	821757	592281	909432	872630	622625	708906	734384	503888	649142	794430	742901	608353	583156	527658	625281	560986	339421	458353	588124	619994	600929
lignocerate (24:0)	73113	68410	46447	18916	31007	62538	51647	54018	50978	38016	41617	29805	41182	58040	41900	34426	82323	47967	52766	65977	60609	73508	67947	58451	60859	62290	59680	76004	58894	63590	77468	88831
malate	6509352	6063613	6760463	6358980	4379344	5745538	7100760	6934878	5210880	5464046	6400091	5351610	5824300	5924153	6128447	7279664	6522083	6525705	5174953	5822792	6087935	6438904	7100681	6977407	5853658	6400740	4860643	6175983	6437861	6113400	7965202	8203524
maltose	330440	328524	363524	314332	760664	677353	301898	283779	409905	471629	278770	268749	253926	310534	207089	285948	228198	240111	304837	203286	217844	231651	186408	233000	83844	341071	206035	204615	220442	127473	150014	250409
maltotriose	395898	255933	430357	244128	1180576	637543	201782	N	617672	332684	98555	330707	449249	294533	210015	413710	109879	164254	170431	131127	116883	221875	N	N	149192	105434	N	215835	141709	N	163438	296508
mannitol	92099	72911	71552	63360	80951	49351	62154	62291	N	23452	54166	45671	97647	59315	63035	57137	39097	97814	42459	23730	38851	54340	67789	71907	N	55631	27771	69685	33859	49545	53000	50463
mannose	1203808	803686	673213	511863	1046827	1552888	685758	658409	1146824	719889	513645	637813	804990	858683	723097	563672	619814	626980	551877	438988	543185	426927	553140	565843	417456	779267	544413	575846	621498	625996	440248	534545
mannose-6-phosphate	1303697	1106471	1135565	826594	2358428	2807506	975771	969844	1280016	1116145	897950	833071	917451	845762	933232	990298	967429	1019037	1070207	836232	805736	681938	774921	894392	816233	979728	896230	997493	994572	874337	878210	938191
methylphosphate	835896	822330	963405	974972	710859	785908	793314	964010	686348	757611	887419	665719	751025	637449	749218	1032108	1208140	1293121	1022023	1379408	1229598	934346	1583033	1091618	1041074	820571	1483982	1127135	1275260	1147246	1034111	1164982
myo-inositol	161381264	157046352	174725232	144747520	283765664	156678976	171340192	166697008	171629648	162518048	170579504	128009576	154252000	140726752	171952128	166170816	213049856	203408256	208691632	247335152	218601392	209063872	221214496	229610688	182622624	195963744	210856416	204561472	207030240	192339936	207147552	226357376
N-acetylglucosamine	N	N	60186	72119	N	N	86915	44204	N	102150	163948	N	N	N	N	N	142925	150682	100438	108593	137821	109706	157968	155952	171258	135171	147627	141399	155305	92136	201055	178075
oleamide	1223946	138168	98315	313166	248869	652961	288776	105290	515451	177700	155419	129836	388687	582002	711669	161369	150797	170746	192644	136276	187186	250945	177932	204030	129768	136064	117026	155930	111536	94561	106865	151169
oleate (18:1n9)	2965856	3675029	3127718	3077030	2724369	2978937	3534767	3283871	2997863	3141323	3236005	2788890	3112499	3210286	3950648	2982440	4315314	3922921	3442607	4106806	4235489	4879668	4265644	3482240	4213400	4088076	3848175	3830838	3865780	4064041	4502697	4794728
ornithine	546121	764475	1447492	1675086	380528	622693	1115141	912390	437560	1548051	1182678	621502	624086	904024	844340	418034	831974	882861	539959	658139	894342	901126	907317	760717	603135	714436	772614	785025	624133	593657	841360	815117
oxalate (ethanedioate)	381354	313050	354708	450293	463155	276597	326365	258383	341179	127357	395166	376547	429554	293934	441607	347130	361654	283459	275748	265734	293444	318268	316417	319100	373612	329120	335562	284554	338419	243301	293649	263808
palmitic amide	14170040	5977214	5093746	6964796	6433116	8268279	6889911	5338427	8521444	5348396	5367308	4778722	7615305	10102806	10586567	6007630	6215008	5726608	5624503	5567428	6692938	6735402	6551435	5533185	5070322	6165601	5308756	5691356	5170479	5366892	5314395	6133541
palmitoyl sphingomyelin	2632892	2171824	1949256	2828764	1914014	2860609	2162248	1841208	2215072	2386268	2061621	2446030	2499660	2388982	2390644	2062386	1883066	1889587	1631900	1545965	1744311	1625612	1699240	1488605	1537896	1900384	1848923	1974111	1738169	2810162	1780620	1990595
phosphate	591875072	515458880	543295936	562460288	468004000	562961728	548621376	538734080	555507904	521197056	523229728	540049792	568574528	552040640	595338176	558838080	571859392	568775552	526387840	568855680	591894912	563113984	573556096	584523392	513504608	549294272	554292608	552219136	538911616	561440512	575237056	589534080
phosphoethanolamine	18841108	12897516	13430196	16681879	13805852	23155124	13509952	15208307	16150969	15517883	12029205	18436776	16158859	18444340	15891776	13579572	9003368	8350631	7931620	8172208	7432069	6789283	6796908	7596289	7670373	7104275	7078376	6181561	8867222	8928927	7651845	7913214
phosphoglycolate	99377	37146	56765	N	51166	80460	46659	74443	44537	42643	15002	42448	55403	52591	80881	23752	65232	37228	31312	36624	48083	41585	53357	N	47836	34177	30878	44046	46780	45016	64876	44245
putrescine	827340	960340	1072642	1050577	2452258	1708036	907952	833763	1287371	1203279	981074	997619	1250589	1138321	1025391	1209034	551768	484343	267163	190304	412066	514899	541399	389558	1856450	1406547	1426394	1246454	1233130	1335358	1351150	1802199
pyrophosphate (PPi)	5090472	6973518	4828363	7246215	5867887	6854541	5844656	4821340	7377783	7797725	3857982	2621786	6053145	5441817	8535918	6316874	6832675	7079152	4487857	8285063	8832842	9393136	9217831	4338578	7447145	6018707	8934186	9407405	7428203	729075	7329968	8134882
ribitol	196008	170733	190002	210617	199459	218415	163077	238694	180614	167694	231049	225022	187261	252456	185761	178243	239680	269707	163363	180543	225091	191869	231027	229192	152434	242578	171290	150490	180779	N	191276	265882
ribose	379654	551726	471877	354114	218941	366955	391942	629824	397308	471674	327746	394799	503241	408140	407196	398979	716134	576004	556453	441922	472693	357992	557581	586585	386796	655319	402914	523556	533252	680543	510270	476195
ribose 5-phosphate	479961	502246	472422	481289	446381	672119	601967	773479	498724	827484	371931	269950	438911	424518	458298	507918	766431	798421	913391	930646	639687	444625	775587	948844	375396	863304	502897	778954	903116	443330	723192	845118
ribulose	47491	49486	45613	25271	39276	49533	33760	33365	49642	33796	37874	38465	18403	35415	28187	35616	40527	51159	50928	32857	41180	35077	42530	61342	29710	55926	38942	53689	49305	52390	47716	52225
ribulose/xylulose 5-phosphate	931610	954927	1195516	654144	1012830	1692231	989778	917260	967295	1182440	720213	546221	734710	803634	749281	831183	895248	1239225	1085803	1354589	1112960	987574	954782	1092728	831981	1382622	1117461	1156171	1262221	834912	1118936	1289563
sarcosine (N-Methylglycine)	196853	303712	258915	249817	252780	261690	212914	243298	244931	240000	285649	313988	205507	271373	263064	256176	261290	276256	176401	288865	297419	263732	282343	239206	219747	371503	233384	264597	226308	260550	190660	306595
scyllo-inositol	1112865	1205579	1123232	1029542	1469057	1077012	1316651	1109116	1216282	1424355	1154062	787696	933079	926513	1417534	1168493	1202878	1434850	1576628	1604777	1907902	1332490	1370858	1284763	1353323	1437612	1890567	1398248	1758171	1136130	1589435	1547381
sedoheptulose-7-phosphate	76701	71322	86511	72000	161328	195743	85603	79331	80407	68763	69018	41019	63639	69934	80649	57840	82828	66273	78964	49684	78939	77497	32447	97536	64184	75059	63850	66866	58556	86807	66299	112706
serine	39541884	38021360	40213056	41610728	29935046	48919780	36478308	38426756	45515688	39161916	33011468	35955764	42232228	42884248	41852024	37832528	23872942	21309836	17519628	20576156	19805998	21425120	26097792	22998040	28219100	27498748	26398332	23851548	25378882	25803876	24722724	26073118
sorbitol	182226	197538	317995	256620	268969	156095	208915	257490	285548	356009	407449	209391	223611	164062	253959	180119	453569	270214	475863	444433	410416	316640	332169	371864	328284	240867	323544	350212	350072	251919	298073	298262
stearamide	11137460	2073637	1635785	3262723	3868888	7632087	2558722	1551352	6246965	1823280	1596379	2289389	4218384	5318076	6303894	2267782	1527094	1725396	1959052	1426537	2034544	2728354	2070888	2030523	1151440	1840309	1424549	1732177	1371513	1137178	1078514	1562968
stearoyl sphingomyelin	15035220	19692260	13688167	16808696	13408535	14000259	15657959	14689756	16788690	13587543	14594580	13480045	14505291	12385712	14410606	13565567	19216044	17134078	16193019	15280574	18744376	19729820	18932794	12919114	13338084	15656844	20102078	20611764	12160046	16893410	13280657	15036281
taurine	2900637	3037487	3388086	2863469	3574917	2976829	3180573	3103306	3189432	3611819	3001410	3067918	3339857	2806622	3178013	2960447	2321311	2490663	1578150	2047850	2405722	1973593	2141961	1963376	2010985	2041405	1931891	2029593	2391930	2000598	2002519	2469815
trans-4-hydroxyproline	1341460	1446556	1252297	1560965	746120	1346438	1071166	1045093	1661714	987093	987005	1244069	1299411	1468516	990106	1320203	517008	453405	574870	430075	458547	457850	370544	483929	463484	502344	491155	308429	433691	424395	513069	405859
trizma acetate	N	22529	10652	N	123461	N	N	455111	N	N	N	234181	580216	N	65133	674998	N	11135	33110	N	113226	N	N	N	75637	N	N	1020445	98410	N	N	3713
UDP-galactose	194164	128809	136531	169584	64610	92900	179967	130155	126656	169107	65237	105914	147983	126766	198547	132412	66592	114835	113022	127197	120732	143950	131129	125960	119842	99548	73747	99663	109129	N	102238	146730
uracil	2574463	2120159	2009904	3011031	2185388	2700976	2142215	2465501	2414840	2318311	2287505	3502327	3421750	2926558	2823478	2084168	2243403	1485667	1234844	1019336	1636291	1434310	1537987	1694336	1758196	1494508	1133599	1765908	1497316	1830463	1838288	1728891
urate	47809	32577	100020	42649	13923	28719	45599	40128	25894	65361	46513	68972	33321	54287	97060	24902	54566	45589	32033	43327	81184	43223	44700	43191	104860	137345	64930	74096	69709	71822	129035	138038
urea	11008974	12156972	13251821	12383847	27810632	16087557	10961337	10629472	9979662	13353973	11212812	13619030	13744317	12924200	12977041	10072325	13258688	11235182	7201285	11523461	8035317	7622405	8938207	8494010	13206826	10890240	7331441	12485390	9498991	18458300	12412977	16521427
xylonate	187330	34038	51752	125115	70815	51203	67696	92366	52618	38635	68938	69168	132846	57144	98604	109422	90096	96286	89807	55138	96196	81284	109927	74001	104223	40057	94355	56220	69703	107770	66157	74092
xylose	86890	63872	47548	64487	N	N	N	N	68176	76832	78185	101922	60818	88247	81127	98355	108547	64970	104616	41204	54596	N	N	115829	43372	43545	56206	N	319311	N	56817	N
xylulose	22851	20931	32990	17003	29043	57989	13603	21453	22787	35469	28538	11093	12309	31882	N	38438	18193	24403	43315	16263	19315	N	42316	18362	17658	20593	34136	32056	40017	21340	20564	15559
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention index	quantified m/z	PubChem ID	KEGG ID
1,2-dipalmitoylglycerol	2600	313.3	99931
1,3-dihydroxyacetone	1349	306.1	670	C00184
1,3-dipalmitoylglycerol	2637	371.3	68149
1,5-anhydroglucitol (1,5-AG)	1788.7	217.1	64960	C07326
1,6-anhydroglucose	1679.5	204.1	2724705
1-palmitoylglycerol (1-monopalmitin)	2119.5	371.3	14900
1-stearoylglycerol (1-monostearin)	2186.6	399.4	24699	D01947
2-aminoadipate	1686.5	260.1	469	C00956
2-aminobutyrate	1215.7	130	439691	C02261
2-hydroxybutyrate (AHB)	1169.4	131	440864	C05984
2-hydroxyglutarate	1576	247	43	C02630
2-oleoylglycerol (2-monoolein)	2170	410.1	5319879
2-palmitoylglycerol (2-monopalmitin)	2108	129	123409
2-pyrrolidinone	1190.9	142	12025
3-hydroxybutyrate (BHBA)	1203.5	116.9	441	C01089
3-phosphoglycerate	1754	357.1	724	C00597
3-phosphoserine	1777.6	356.1	68841	C01005
5,6-dihydrouracil	1505.2	243	649	C00429
5-hydroxyindoleacetate	1983.2	290	1826	C05635
7-alpha-hydroxycholesterol	2300	456.2	107722	C03594
7-beta-hydroxycholesterol	2340	456.4	473141
adenine	1804.2	264	190	C00147
alanine	1147.6	115.9	5950	C00041
allantoin	1809.8	518.3	204	C02350
allo-threonine	1417.8	219	99289	C05519
alpha-tocopherol	2305.4	502.5	14985	C02477
arabinose	1631.6	217	66308	C00216
arabitol	1687.5	307.1	94154	C01904
ascorbate (Vitamin C)	1850.1	332.1		C00072
aspartate	1529.7	232	5960	C00049
beta-alanine	1451.8	174	239	C00099
campesterol	2353	343.4	173183	C01789
chiro-inositol	1857	318.1		C19891
cholesterol	2316.9	329.3	11025495	C00187
cis-vaccenate (18:1n7)	1987	339.3	5282761	C08367
citrate	1763.4	273.1	311	C00158
cystathionine	1979.6	218.1	439258	C02291
cysteine	1560.1	218	5862	C00097
cysteinylglycine	1763	240.9	439498	C01419
dehydroascorbate	1800	245.1	835	C05422
desmosterol	2329.1	327.3	439577	C01802
dimethylglycine	1030	57.9	673	C01026
erythritol	1517.5	217	222285	C00503
erythronate*	1546.9	292.1	2781043
ethanolamine	1304	174.1	700	C00189
fructose	1758	217	5984	C00095
fructose-6-phosphate	1994.9	315.1	69507	C05345
fumarate	1382.1	245	444972	C00122
gamma-aminobutyrate (GABA)	1539.7	304.1	119	C00334
glucarate (saccharate)	1885.8	333.1	33037	C00818
glucose	1866.8	217.1	79025	C00031
glucose-6-phosphate (G6P)	2042.7	387.2	5958	C00668
glycerate	1360.7	189	752	C00258
glycerol	1311	205	753	C00116
glycerol 2-phosphate	1691.8	243	2526	C02979
glycerol 3-phosphate (G3P)	1719.7	357.1	754	C00093
glycerophosphoethanolamine	1906	357.1	123874	C01233
glycine	1166	101.9	750	C00037
homoserine	1471	218.1	12647	C00263
hypotaurine	1598.5	188	107812	C00519
inositol 1-phosphate (I1P)	2057.8	318.1	440194	C04006
inositol 2-phosphate (I2P)	2072.9	318.1		C01177
inositol 4-phosphate	2052	318.2	440043	C03546
lactate	1102.8	116.9	612	C00186
lanosterol	2388	393.3	246983	C01724
lathosterol	2337	255.2	65728	C01189
lignocerate (24:0)	2211	425.4	11197	C08320
malate	1502	233	525	C00149
maltose	2142.1	204.1	10991489	C00208
maltotriose	2419	204	439586	C01835
mannitol	1839	319.1	6251	C00392
mannose	1753.5	204	18950	C00159
mannose-6-phosphate	2035.9	387.2	439198	C00275
methylphosphate	1221	241	13130
myo-inositol	1924.9	217	892	C00137
N-acetylglucosamine	1903.3	245	24139	C00140
oleamide	2062.5	338.3	5283387	C19670
oleate (18:1n9)	1984.4	339.2	445639	C00712
ornithine	1763.8	142	6262	C00077
oxalate (ethanedioate)	1175.1	190	971	C00209
palmitic amide	1995.1	131.1	69421
palmitoyl sphingomyelin	2524	311.3	9939941
phosphate	1307.7	298.9	1061	C00009
phosphoethanolamine	1577.3	299.1	1015	C00346
phosphoglycolate	1594	357	529	C00988
putrescine	1705.8	174	1045	C00134
pyrophosphate (PPi)	1642.3	451	644102	C00013
ribitol	1692.4	217	6912	C00474
ribose	1639.2	204	5779	C00121
ribose 5-phosphate	1928.4	315.1	447634	C00117
ribulose	1662	306.1	151261	C00309
ribulose/xylulose 5-phosphate	1935	357.2		C00199
sarcosine (N-Methylglycine)	1182.9	116	1088	C00213
scyllo-inositol	1893.8	318.2	892	C06153
sedoheptulose-7-phosphate	2070	691.35	616	C05382
serine	1389.1	204	5951	C00065
sorbitol	1843	319.1	5780	C00794
stearamide	2071	131	31292	C13846
stearoyl sphingomyelin	2645	311.3	6453725	C00550
taurine	1616.4	254.1	1123	C00245
trans-4-hydroxyproline	1537	140	5810	C01157
trizma acetate	1525	306.2	6503	C07182
UDP-galactose	1973	243.1	18068	C00052
uracil	1370.4	241	1174	C00106
urate	1928	441.2	1175	C00366
urea	1223.9	171	1176	C00086
xylonate	1722	292	6602431	C05411
xylose	1723.9	204	135191	C00181
xylulose	1668	306.1	5289590	C00310
METABOLITES_END
#END