#METABOLOMICS WORKBENCH BCM441E_20230809_074306 DATATRACK_ID:4211 STUDY_ID:ST002822 ANALYSIS_ID:AN004602 PROJECT_ID:PR001764
VERSION             	1
CREATED_ON             	August 18, 2023, 3:17 pm
#PROJECT
PR:PROJECT_TITLE                 	Effect of ERR Agonist in Mouse Heart Post Pressure Overload
PR:PROJECT_SUMMARY               	The present heart dataset comprises a total of 855 biochemicals, 787 compounds
PR:PROJECT_SUMMARY               	of known identity (named biochemicals) and 68 compounds of unknown structural
PR:PROJECT_SUMMARY               	identity (unnamed biochemicals). The muscle dataset comprises a total of 711
PR:PROJECT_SUMMARY               	biochemicals, 663 compounds of known identity (named biochemicals) and 48
PR:PROJECT_SUMMARY               	compounds of unknown structural identity (unnamed biochemicals). Following
PR:PROJECT_SUMMARY               	normalization to mass of sample extracted for heart tissue (equal mass was
PR:PROJECT_SUMMARY               	extracted for muscle tissue samples, so no additional normalization was
PR:PROJECT_SUMMARY               	performed on muscle samples prior to statistical analysis), log transformation
PR:PROJECT_SUMMARY               	and imputation of missing values, if any, with the minimum observed value for
PR:PROJECT_SUMMARY               	each compound, 2-way ANOVA or Welch’s two-sample t-test analyses were used to
PR:PROJECT_SUMMARY               	identify biochemicals that differed significantly between experimental groups. A
PR:PROJECT_SUMMARY               	summary of the numbers of biochemicals that achieved statistical significance
PR:PROJECT_SUMMARY               	(p≤0.05), as well as those approaching significance (0.05<p<0.10), is shown
PR:PROJECT_SUMMARY               	below.
PR:INSTITUTE                     	Baylor College of Medicine
PR:LAST_NAME                     	Xu
PR:FIRST_NAME                    	Weiyi
PR:ADDRESS                       	One Baylor Plaza, Houston, TX, 77030-3498, USA
PR:EMAIL                         	weiyi.xu@bcm.edu
PR:PHONE                         	8322755836
#STUDY
ST:STUDY_TITLE                   	Effect of ERR Agonist in Mouse Heart Post Pressure Overload
ST:STUDY_SUMMARY                 	The present heart dataset comprises a total of 855 biochemicals, 787 compounds
ST:STUDY_SUMMARY                 	of known identity (named biochemicals) and 68 compounds of unknown structural
ST:STUDY_SUMMARY                 	identity (unnamed biochemicals). The muscle dataset comprises a total of 711
ST:STUDY_SUMMARY                 	biochemicals, 663 compounds of known identity (named biochemicals) and 48
ST:STUDY_SUMMARY                 	compounds of unknown structural identity (unnamed biochemicals). Following
ST:STUDY_SUMMARY                 	normalization to mass of sample extracted for heart tissue (equal mass was
ST:STUDY_SUMMARY                 	extracted for muscle tissue samples, so no additional normalization was
ST:STUDY_SUMMARY                 	performed on muscle samples prior to statistical analysis), log transformation
ST:STUDY_SUMMARY                 	and imputation of missing values, if any, with the minimum observed value for
ST:STUDY_SUMMARY                 	each compound, 2-way ANOVA or Welch’s two-sample t-test analyses were used to
ST:STUDY_SUMMARY                 	identify biochemicals that differed significantly between experimental groups. A
ST:STUDY_SUMMARY                 	summary of the numbers of biochemicals that achieved statistical significance
ST:STUDY_SUMMARY                 	(p≤0.05), as well as those approaching significance (0.05<p<0.10), is shown
ST:STUDY_SUMMARY                 	below.
ST:INSTITUTE                     	Baylor College of Medicine
ST:LAST_NAME                     	Xu
ST:FIRST_NAME                    	Weiyi
ST:ADDRESS                       	One Baylor Plaza, Houston, TX, 77030-3498, USA
ST:EMAIL                         	weiyi.xu@bcm.edu
ST:PHONE                         	8322755836
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#FACTORS
#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           	-	WASH-02126	Treatment:Heart tissue vehicle with sham surgery	Sample Name=Vehicle Sham
SUBJECT_SAMPLE_FACTORS           	-	WASH-02127	Treatment:Heart tissue vehicle with sham surgery	Sample Name=Vehicle Sham
SUBJECT_SAMPLE_FACTORS           	-	WASH-02128	Treatment:Heart tissue vehicle with sham surgery	Sample Name=Vehicle Sham
SUBJECT_SAMPLE_FACTORS           	-	WASH-02129	Treatment:Heart tissue vehicle with sham surgery	Sample Name=Vehicle Sham
SUBJECT_SAMPLE_FACTORS           	-	WASH-02130	Treatment:Heart tissue vehicle with TAC surgery	Sample Name=Vehicle TAC
SUBJECT_SAMPLE_FACTORS           	-	WASH-02131	Treatment:Heart tissue vehicle with TAC surgery	Sample Name=Vehicle TAC
SUBJECT_SAMPLE_FACTORS           	-	WASH-02132	Treatment:Heart tissue vehicle with TAC surgery	Sample Name=Vehicle TAC
SUBJECT_SAMPLE_FACTORS           	-	WASH-02133	Treatment:Heart tissue vehicle with TAC surgery	Sample Name=Vehicle TAC
SUBJECT_SAMPLE_FACTORS           	-	WASH-02134	Treatment:Heart tissue vehicle with TAC surgery	Sample Name=Vehicle TAC
SUBJECT_SAMPLE_FACTORS           	-	WASH-02135	Treatment:Heart tissue vehicle with TAC surgery	Sample Name=Vehicle TAC
SUBJECT_SAMPLE_FACTORS           	-	WASH-02136	Treatment:Heart tissue vehicle with TAC surgery	Sample Name=Vehicle TAC
SUBJECT_SAMPLE_FACTORS           	-	WASH-02137	Treatment:Heart tissue vehicle with TAC surgery	Sample Name=Vehicle TAC
SUBJECT_SAMPLE_FACTORS           	-	WASH-02116	Treatment:Heart tissue SLU915 with sham surgery	Sample Name=SLU915 Sham
SUBJECT_SAMPLE_FACTORS           	-	WASH-02117	Treatment:Heart tissue SLU915 with sham surgery	Sample Name=SLU915 Sham
SUBJECT_SAMPLE_FACTORS           	-	WASH-02118	Treatment:Heart tissue SLU915 with sham surgery	Sample Name=SLU915 Sham
SUBJECT_SAMPLE_FACTORS           	-	WASH-02119	Treatment:Heart tissue SLU915 with sham surgery	Sample Name=SLU915 Sham
SUBJECT_SAMPLE_FACTORS           	-	WASH-02121	Treatment:Heart tissue SLU915 with TAC surgery	Sample Name=SLU915 TAC
SUBJECT_SAMPLE_FACTORS           	-	WASH-02122	Treatment:Heart tissue SLU915 with TAC surgery	Sample Name=SLU915 TAC
SUBJECT_SAMPLE_FACTORS           	-	WASH-02123	Treatment:Heart tissue SLU915 with TAC surgery	Sample Name=SLU915 TAC
SUBJECT_SAMPLE_FACTORS           	-	WASH-02125	Treatment:Heart tissue SLU915 with TAC surgery	Sample Name=SLU915 TAC
SUBJECT_SAMPLE_FACTORS           	-	WASH-02120	Treatment:Heart tissue SLU915 with TAC surgery	Sample Name=SLU915 TAC
#COLLECTION
CO:COLLECTION_SUMMARY            	Heart tissue were freshly isolated from experimental mice and then flash-frozen
CO:COLLECTION_SUMMARY            	in liquid N2
CO:SAMPLE_TYPE                   	Heart
#TREATMENT
TR:TREATMENT_SUMMARY             	Mice were subjected to 6-week Sham or Transverse aortic constriction (TAC)
TR:TREATMENT_SUMMARY             	surgery, and treated with vehicle or SLU-PP-915 (10% Cremophor-10% DMSO-80% PBS)
TR:TREATMENT_SUMMARY             	twice a day at ZT0 and ZT12 at the dose of 25mg/kg.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Samples were prepared using the automated MicroLab STAR® system from Hamilton
SP:SAMPLEPREP_SUMMARY            	Company. Several recovery standards were added prior to the first step in the
SP:SAMPLEPREP_SUMMARY            	extraction process for QC purposes. To remove protein, dissociate small
SP:SAMPLEPREP_SUMMARY            	molecules bound to protein or trapped in the precipitated protein matrix, and to
SP:SAMPLEPREP_SUMMARY            	recover chemically diverse metabolites, proteins were precipitated with methanol
SP:SAMPLEPREP_SUMMARY            	under vigorous shaking for 2 min (Glen Mills GenoGrinder 2000) followed by
SP:SAMPLEPREP_SUMMARY            	centrifugation. The resulting extract was divided into five fractions: two for
SP:SAMPLEPREP_SUMMARY            	analysis by two separate reverse phase (RP)/UPLC-MS/MS methods with positive ion
SP:SAMPLEPREP_SUMMARY            	mode electrospray ionization (ESI), one for analysis by RP/UPLC-MS/MS with
SP:SAMPLEPREP_SUMMARY            	negative ion mode ESI, one for analysis by HILIC/UPLC-MS/MS with negative ion
SP:SAMPLEPREP_SUMMARY            	mode ESI, and one sample was reserved for backup. Samples were placed briefly on
SP:SAMPLEPREP_SUMMARY            	a TurboVap® (Zymark) to remove the organic solvent. The sample extracts were
SP:SAMPLEPREP_SUMMARY            	stored overnight under nitrogen before preparation for analysis.
SP:SAMPLEPREP_PROTOCOL_FILENAME  	SLU_Heart_Metabolomics_method.pdf
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	HILIC (LC/MS Polar)
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Waters Acquity
CH:COLUMN_NAME                   	Waters Acquity BEH Amide (150 x 2.1mm, 1.7um)
CH:SOLVENT_A                     	-
CH:SOLVENT_B                     	-
CH:FLOW_GRADIENT                 	-
CH:FLOW_RATE                     	-
CH:COLUMN_TEMPERATURE            	-
CH:METHODS_FILENAME              	SLU_Heart_Metabolomics_method.pdf
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:ANALYSIS_PROTOCOL_FILE        	SLU_Heart_Metabolomics_method.pdf
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	Other
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	Metabolon (LC/MS Polar)
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	log transformed data
MS_METABOLITE_DATA_START
Samples	WASH-02116	WASH-02117	WASH-02118	WASH-02119	WASH-02120	WASH-02121	WASH-02122	WASH-02123	WASH-02125	WASH-02126	WASH-02127	WASH-02128	WASH-02129	WASH-02130	WASH-02131	WASH-02132	WASH-02133	WASH-02134	WASH-02135	WASH-02136	WASH-02137
Factors	Treatment:Heart tissue SLU915 with sham surgery	Treatment:Heart tissue SLU915 with sham surgery	Treatment:Heart tissue SLU915 with sham surgery	Treatment:Heart tissue SLU915 with sham surgery	Treatment:Heart tissue SLU915 with TAC surgery	Treatment:Heart tissue SLU915 with TAC surgery	Treatment:Heart tissue SLU915 with TAC surgery	Treatment:Heart tissue SLU915 with TAC surgery	Treatment:Heart tissue SLU915 with TAC surgery	Treatment:Heart tissue vehicle with sham surgery	Treatment:Heart tissue vehicle with sham surgery	Treatment:Heart tissue vehicle with sham surgery	Treatment:Heart tissue vehicle with sham surgery	Treatment:Heart tissue vehicle with TAC surgery	Treatment:Heart tissue vehicle with TAC surgery	Treatment:Heart tissue vehicle with TAC surgery	Treatment:Heart tissue vehicle with TAC surgery	Treatment:Heart tissue vehicle with TAC surgery	Treatment:Heart tissue vehicle with TAC surgery	Treatment:Heart tissue vehicle with TAC surgery	Treatment:Heart tissue vehicle with TAC surgery
1-palmitoyl-2-linoleoyl-GPI (16:0/18:2)	0.011207912	0.117912292	0.183121731	-0.039555665	0.072357007	-0.162426103	-0.139083582	0	-0.085766708	0.362565966	0.021063211	0.40902747	0.256883376	-0.07470245	-0.07185681	0.007462748	-0.376059311	0.130097866	-0.048289866	0.082543804	-0.060485117
1-stearoyl-2-oleoyl-GPS (18:0/18:1)	0.08771806	0.018169365	-0.163668452	-0.139969375	-0.014100585	-0.010887272	-0.084954967	0.039985798	0.082470369	0.296011857	-0.035905503	0.480669601	0.332317852	0.239644666	0	0.133738861	0.040983213	0.068025528	0.353313134	-0.407171894	0.031458073
2,3-dihydroxy-2-methylbutyrate	-0.132858317	-0.292274304	-0.100489113	-0.788920363	-0.343262702	-0.513303187	-0.363734037	-0.48050271	-0.217162247	-0.128551631	0.030153871	-0.029953742	0	-0.020283235	0.773677368	-0.259415389	-0.421720046	0.675327062	0.061239108	0.48221665	-0.078075401
2,3-dihydroxyisovalerate	-0.446754399	-0.446754399	-0.446754399	-0.446754399	-0.2048446	-0.446754399	-0.446754399	-0.446754399	-0.405002691	0.20284251	0.245789518	0.519725411	-0.346204101	0.025986007	0.344602091	0.087230537	-0.446754399	-0.446754399	0.116292635	-0.026679336	-0.087828928
2,4-dihydroxybutyrate	-0.278637434	-0.112250912	-0.049276876	-0.105123611	-0.064570064	-0.008929677	-0.020319512	0.089742483	-0.215320363	0	0.196561237	0.040161982	-0.670388512	0.606378651	0.568731838	0.136666078	-0.220149567	0.434299511	0.417644913	0.596102234	0.499000356
2,6-dihydroxybenzoic acid	-0.154072925	0.068840055	0.598461982	-0.991771873	0.335391924	0.070707665	0.052553978	-0.098506242	-0.8232903	-1.06709623	-0.512664117	-0.263600548	0.02737357	0	0.363474405	-0.861716812	-0.857225869	0.294046924	-0.239103529	-0.881053229	-0.201343231
2-aminoadipate	0.167173413	0.140832681	0.037476835	-0.041191975	0.230360289	0.069218642	-0.011729385	0.290041854	0.068183047	-0.09273579	-0.008891928	0.237367215	-0.377745662	0.144686211	0.306177062	0.252293801	-0.258063664	0	0.426952395	0.175647166	0.369422274
2-hydroxyadipate	0.0177954	0.00765222	0.387942556	-0.182316241	0.237412976	-0.360746138	-0.44732176	0	-0.02596377	0.259901138	0.175549296	0.4209414	0.674143528	-0.78745713	0.12306415	-0.095075925	-0.589002102	0.363518376	-0.065647515	0.364760316	-0.065917193
2-hydroxybutyrate/2-hydroxyisobutyrate	-0.00477771	0.185963565	-0.428614035	-0.211170067	-0.310619341	-0.191200029	0	-0.049968641	0.484678548	0.123327556	-0.011342187	-0.188007193	-0.320153624	0.051380268	0.081781026	0.100713307	-0.465952486	0.272063403	0.092051371	-0.032625986	0.054713324
2-hydroxyglutarate	-0.270238378	-0.206226453	0.010695308	-0.206073733	-0.017842109	-0.313322577	0.23350359	-0.005894355	0.080207093	0.186528488	0	-0.102624976	-0.261530837	0.082546596	0.466629669	0.233247699	-0.295189892	0.768054332	0.186041742	0.771952341	0.30235604
2-hydroxyheptanoate*	-0.420901675	-0.180151977	-0.89153154	-0.337962823	-0.625622238	-0.916908119	-0.803589096	-0.704239697	-0.719239067	0.820703694	0.685261231	1.201096323	0.567353341	0.349476566	0.51241708	0.579003688	-0.540254593	0	0.41832937	0.300629869	0.173432576
2-methylcitrate	0.038787027	0.084757159	0.223420877	0.438328328	0.356866948	-0.599744296	0.06017728	0.02897824	-0.129940035	-0.321528675	0.161146684	-0.845264204	0.489483518	0.43876276	0.459680088	0.00501244	-1.105032853	0.408404278	0	0.562519372	0.141280416
2-O-methylascorbic acid	-0.090115453	0.04234198	-0.03515708	0	0.470814069	0.246085963	0.744959494	0.415705019	0.352494828	0.186026034	0.221762518	-0.00722011	-0.026993714	0.536819265	0.732926057	0.370119302	-0.134612061	0.977669165	0.574430119	0.691833441	0.797516186
2-phosphoglycerate	0.375228183	0.754484871	0.292739747	0.153460128	0.788740664	0.880068353	0.45250449	0.272903574	0.489762642	-0.051340041	-1.960179824	0.033053924	0.572766517	0.655461292	-0.034183944	-0.12998364	-0.430702752	0.453453858	-0.261332076	-1.960179824	-0.33653866
2R,3R-dihydroxybutyrate	-0.434211515	0.162839385	0.109775661	0.000466604	0.047483968	-0.179427696	-0.147521609	0.138725217	-0.220747026	0.163684566	0.186396391	0.075914884	-0.076073727	0.18690278	0.260173181	-0.098262796	-0.159238997	0.079947335	0.202695204	0.28468273	0.058164339
2S,3R-dihydroxybutyrate	-0.374878392	0.366177036	0.24450233	0.144273708	0.036992563	0.132206468	0	0.19862813	-0.217927864	0.206788483	0.156588309	0.196681259	-0.396505639	0.439386076	0.350113674	0.25461844	-0.093827116	0.141240445	0.272808163	0.386233429	-0.032290992
3,4-dihydroxybutyrate	-0.347861677	-0.076230456	-0.132259592	-0.437706674	0	0.036011212	-0.200369538	-0.100928602	-0.282609193	1.252536009	1.357673411	1.126115062	1.026997789	1.223229236	1.013503557	0.734309855	0.0742621	0.500099786	0.662983457	0.760372293	1.133263495
3-hydroxy-3-methylglutarate	-0.029279735	0.214906081	0.093305353	-0.005385424	0.233505868	0.049664032	0.12550758	0.119897978	0.1414169	-0.235013527	-0.229362659	-0.069059326	-0.060936321	0.353637287	0.369635078	0	-0.342691119	0.371188778	0.058786401	0.138357879	0.17361223
3-hydroxyadipate	0.022870183	-0.419195353	0.030422805	0.087451652	-0.451351901	-0.661306349	0.078873999	-0.097762636	0.002231499	0.329664291	-0.104210792	0.256791766	-0.033514445	0.264787226	-0.074592223	0.03545609	-0.661306349	-0.129949498	-0.151089775	-0.507161946	0.334946646
3-hydroxybutyrate (BHBA)	-1.374041443	-1.681774707	-0.986055645	-1.715182797	-0.772809977	-1.543000223	-1.234286658	-1.587558829	-1.034550784	0.158085206	-0.118825329	-0.688578924	0.438580905	-0.27142835	0.370330932	-0.150815769	-0.033976031	0.166611994	0	0.240155685	-0.027522534
3-hydroxyisobutyrate	-1.181965313	-0.484102756	-1.181965313	-1.181965313	-0.640458625	-1.030062217	-0.986201029	-1.181965313	-0.337838283	-0.161542746	-0.435353446	-1.181965313	-1.181965313	0.173226288	0.180693628	-0.084253282	-0.17998909	0.187789652	-0.047986111	0.12703417	0.123392864
3-methylglutaconate	-0.202365525	0.158116762	0.058937127	-0.503412566	0.103867053	-0.320135622	-0.503412566	-0.503412566	-0.503412566	-0.503412566	-0.503412566	-0.503412566	-0.103565057	0.236748061	0.13545311	-0.503412566	-0.503412566	-0.12230092	-0.503412566	-0.503412566	0
4-hydroxybutyrate (GHB)	-0.429379673	-0.352396508	0.219806432	-0.585622401	0.121984703	-0.070331332	-0.230977131	-0.013906145	-0.179256143	-0.101660851	0.355630943	-0.003010815	-0.104816375	0.385526611	0.003001777	0.626469579	-0.558335881	0.134889043	0.865053316	-0.029500288	0.835373003
5-(galactosylhydroxy)-L-lysine	-0.144711051	-0.22458063	-0.116076219	-0.276668697	0.029315026	0.058755722	0.646198794	0.397038351	0.288332284	-0.142056889	-0.199827562	-0.035760262	-0.14191089	0.333839938	1.119385127	-0.255717634	0.039679521	1.080384734	0.460870743	0.318619811	0.507563809
acetylphosphate	-0.18398073	0.268154962	0.56437004	0.065652241	0.576980546	0.478241787	0.289142841	0.304281255	0.251114172	-0.206916901	-0.159947863	0.27110479	-0.592974984	-0.51505451	0.490024983	0.371644284	0.078358363	0.334867373	0.206679144	-0.015976537	0
allantoin	-0.082451796	0.262652875	-0.027534917	0.067653049	0.083364331	0.148605517	0	0.225534412	0.140576984	0.200292436	0.06821353	0.259144806	-0.210480882	0.274029791	0.435529349	0.12591158	-0.131487451	-0.024053779	0.071902035	0.150927605	0.07042188
alpha-hydroxyisovalerate	-0.202799246	0.18986828	-0.246494409	-0.133098405	-0.422890857	-0.03416078	-0.452497566	0.017168546	-0.07524642	0.512114281	0.439100648	0.291899103	-0.21940826	0.340485201	-0.016952874	-0.025092731	-0.212108073	0.210238674	0.327803135	0.677078323	0.087230717
alpha-ketoglutaramate*	0.078164479	0.405443625	0.057067335	-0.133605296	0.083469899	0.096803403	-0.035979057	-0.05528546	0.357541525	0.08703755	0	0.082233592	0.362993887	0.216856201	-0.04521856	0.281548026	-0.318851616	0.366213288	0.259771213	0.058615766	-0.127182393
alpha-ketoglutarate	0	0.03557011	0.53442083	-0.029510101	0.423782491	-0.342216521	0.223130748	-0.031785456	0.006653601	0.751112491	0.635217392	0.277454064	0.765170659	0.641488283	-0.232189389	0.215233769	-0.292649214	0.291117084	0.140048528	0.477217803	0.182971195
arabitol/xylitol	0.152523633	0.127304718	0.343721752	0.097634139	0.310494897	-0.121219245	0.034456102	-0.021048748	0.082540218	0.104525399	-0.039998693	0.116234058	0.079031641	-0.439878556	-0.032074142	-0.43189166	-0.979972859	-0.181791577	-0.033960904	0.266784788	0.488531857
arabonate/xylonate	0.175887452	0.112176632	0.270028672	0.199579484	0.295115605	-0.078879102	0.064720176	0.117678699	0.404989737	0.096039787	0	-0.210029346	0.516018382	0.009019453	-0.196485087	-0.018333947	-0.894238342	0.193462436	-0.163919764	0.044813635	0.127760172
arachidonoyl CoA	0.124192028	0.077043147	0.28546267	0	-0.097106586	0.175318817	0.027405791	0.023601193	-0.164107737	0.501740341	0.474435264	0.297482592	-0.082884452	-0.208927879	-0.156804794	0.135056865	-0.137725625	0.366514993	-1.033548591	0.626447795	-0.456912825
argininosuccinate	0.054138749	0.147136662	-0.750769383	0.780219714	-0.44063749	-0.748679237	-0.182897966	0.198208996	0.257949771	0.556005445	0.04873654	-0.466936592	0.272185773	0.361184107	0.158619492	0.416179069	-0.139188128	0.439110922	0.542102421	0.296760069	0.354786781
ascorbic acid 3-sulfate*	0.088181108	0	-0.092600774	0.16233595	0.158261905	0.001444505	0.240798329	0.3187542	0.230373546	0.282747037	0.119480272	-0.084234457	-0.182279444	0.254962357	0.380341893	0.039065154	-0.389917236	0.106604377	0.202584414	-0.258265124	0.249268427
beta-hydroxyisovalerate	-0.026327851	0.17967448	-0.162743231	0.112414517	0.047301182	0.023590032	-0.156287656	0.137692619	-0.03803486	0.213915505	-0.007639971	0.039969259	-0.026203847	0.146778899	0.271524129	-0.03187783	-0.46816239	-0.29349497	-0.321884216	-0.46816239	0.0217149
cholesterol sulfate	0.019815213	-0.045598073	-0.025104533	-0.052455643	0.015109622	-0.062933288	0.30014416	0.087202346	-0.058789861	0	-0.083408047	0.05367068	0.456364774	0.162122017	0.267960804	-0.046643646	-0.366803423	0.097842099	0.249214599	0.254091584	0.105977276
creatine phosphate	0.445197203	1.16030042	0.119115531	1.140113881	0.677844061	0.436913159	0.498157994	0.660786026	0.026053242	-0.026750213	-0.141514859	-0.075015658	-0.26865	-0.119696483	-0.605044528	-0.195253791	0.441405701	-0.415158199	-0.139029459	-0.347538011	-0.605044528
cytidine 5'-diphosphocholine	-0.024887863	-0.302241077	-0.098994552	0.19801758	0.049564809	-0.224837094	-0.400440455	-0.468757076	-0.363283261	0.20300931	0.320055272	-0.021841955	0.161583772	0.326331059	0.034694829	0.01775638	-0.468554393	0.137994207	-0.100114529	0.349289134	0.050415631
cytidine 5'-monophospho-N-acetylneuraminic acid	-0.033405883	0.101515561	0.140088053	0.147744454	0.15084998	-0.020336513	0.14430526	0	-0.07927009	0.13731574	0.300999903	0.096320834	0.36374773	0.344864704	0.051768155	-0.046561332	-0.330371261	0.169008792	0.078669458	0.278273059	0.102676379
cytidine-5'-diphosphoethanolamine	0.039382455	0	0.108610765	0.198626662	0.23629911	-0.017133529	0.145392504	-0.009763556	0.058260354	0.136769246	0.003836988	-0.033207376	0.109498124	0.082772813	0.228608725	0.130787361	-0.392097358	0.100958267	0.095750417	0.200120847	-0.164711994
erythronate*	-0.085255773	0	-0.119940196	-0.070840816	0.11114548	0.059421415	0.044152506	0.124001011	0.0010985	-0.022651531	0.072359685	0.092497875	-0.13939839	0.342694594	0.430535471	0.082478116	-0.333236702	0.37949131	0.293701407	0.191188702	0.285104941
ethylmalonate	-0.019221456	-0.120020939	0.043853332	0.200049828	-0.073984096	-0.332211634	-0.007984013	0.155496245	-0.206418429	0.734823661	0.32091944	0.007920773	0.558049248	0.545000946	-0.11103491	0.348005944	-0.70236065	0.268634815	0.264147373	0.616986172	0.113245616
fructose	0.337458535	0.148561	0.694349417	0	0.844704655	0.440610069	0.240829048	0.120594757	0.062006782	-0.613725638	-0.312070398	-0.569460543	-1.404710188	-0.641189182	0.460411866	0.277645119	-0.545414432	0.421655188	-0.080100745	0.057065207	-0.161131094
fumarate	0	0.099723218	-0.456508475	0.222403935	-0.027637941	0.024758536	-0.119738542	0.216044352	0.123083537	0.512714477	-0.146219852	-0.025090014	0.371463812	0.158167188	-0.146275159	-0.115168647	-0.597455543	0.078080764	0.132799417	0.253785848	0.35957844
galactonate	-0.050716991	-0.118047192	0.18868679	0.08881127	0.273275274	-0.076094071	0.346651161	0.348313387	0.05362285	0.134627398	0.087566781	-0.158193103	0.225832619	0.419428277	0.282449255	0	-0.393947352	0.706181163	0.399973496	0.002633859	0.134159869
galactose 1-phosphate	-0.099336627	0.06359317	0.354060783	0.082472081	0.361483912	0.216303773	0.43803561	0.255289075	0.24517069	-0.194839108	0.055407365	-0.181029773	-1.034916993	-0.308299701	0.547510791	0.434979356	-0.254148903	0.446352391	0.431029042	0.361861977	0.171924091
gluconate	0.051282164	0.262635551	0.128047623	0.372835013	0.082201344	-0.032450751	-0.159248405	0.169338716	0.129940991	0.048136697	0.260223625	0.02746319	0	0.116585556	0.035687006	-0.044188391	-0.943371784	0.402607409	0.207530734	-0.410734196	-0.050898405
glucosamine-6-phosphate	0	0.541427998	1.15350979	0.27308794	1.27565834	1.013100807	0.865039044	0.742780502	0.504189233	-0.611748806	-0.178766204	-0.242612616	-2.412866382	-0.774348376	1.154168509	0.950466872	-0.259935597	0.828399716	0.349522603	0.487600256	0.312425744
glucose	0.216765807	0.234068794	0.58040288	0.251911911	0.28470343	0.158330061	0.007338676	0.39014491	0.395632827	-0.006756387	0.006342411	0.22285637	-0.843281865	0.163924121	0	0.370602172	-0.255586447	-0.333372518	0.203381325	-0.014059601	0.077208567
glucose 6-phosphate	-0.079657469	0.383795141	1.006522587	0.153142143	1.184689222	0.903080316	0.845475378	0.683502143	0.3216993	-0.58663284	0	-0.18115082	-2.412214521	-0.710257545	1.043497344	0.668059089	-0.164523554	0.763226934	0.366477986	0.371358427	0.253715855
glucuronate	1.211767008	0.779607786	0.965506055	0.934323203	0.949731093	0.923921764	0.555088871	0.74322595	0.884771948	-0.044053865	-0.080605622	0.440384311	-0.089179443	0.148067634	0.430569377	0.004082455	-0.65060372	-0.054865573	-0.005738204	0.213079982	-0.00409919
glutarate (C5-DC)	-0.512653054	0.034383639	-0.512023229	-0.532999072	-0.170900551	-0.640774227	-0.336973838	-0.48453835	-0.110686286	0.094902659	-0.077025484	-0.138171752	-0.157534056	0.103407479	0.43123369	0.090123365	0	0.163233764	0.189507434	-0.126756476	0.255102799
glycerate	-0.025176718	-0.03452642	-0.14527359	-0.139534971	-0.003285325	0.05677658	0.03629606	0.004976206	-0.108290592	0.03439094	-0.088511668	0.074951452	-0.076250119	0.025509367	0.247140025	8.54917E-05	-0.412955973	0.236501881	0.054876665	0.087764128	0.128139433
glycerol 3-phosphate	0.298356011	0.277202591	0.305414093	0.307015992	0.78478129	0.406759677	0.602077705	0.317663677	0.496003052	0	0.031491104	-0.003776545	-0.117223183	-0.261914211	-0.275159854	0.020817993	-0.190136578	0.432225097	0.029699516	0.291897074	0.011841409
glycerophosphoethanolamine	-0.15131057	-0.231279447	0	-0.011521756	0.021227776	-0.114584429	0.00173075	-0.044988558	-0.14050644	0.218256868	0.313692093	0.247246193	0.12653262	0.346565211	0.452415184	0.067523922	-0.345983178	0.548118096	0.257682914	0.31771426	0.351027513
glycerophosphoglycerol	-0.205532228	0.014913349	0.033921921	0.075514033	0.011279293	-0.100878671	0.067288582	-0.099677511	-0.030357205	0.219258732	0.313710053	0.066748545	0.177403251	0.234906575	0.069230042	0.004143828	-0.689166642	-0.039304645	0.054460846	0.045293723	0.00139166
glycerophosphoinositol*	-0.078719514	-0.103769196	0.361686865	0.230727716	0.16320911	-0.42635215	0.216827117	0.08395692	0	0.122465645	0.095041597	-0.01086335	0.212561803	0.533496109	0.018103809	-0.014265974	-0.348708434	0.308334122	0.027613465	0.173914059	-0.09430188
gulonate*	0.116196909	0.303376502	0.574690968	0.285802704	0.294059586	0.057897391	0.155536478	0.45924458	0.463573409	-0.158322985	-0.240177569	0	-0.083993448	0.06456506	0.096900051	-0.166364691	-0.556639203	0.052497024	-0.124556181	0.115419821	-0.086950731
homocitrulline	-0.32023934	0.177829378	0	-0.017128791	0.009434201	0.196321679	0.239076127	0.157502148	-0.119557404	-0.36817426	-0.035504309	0.199133305	-0.36817426	0.328009178	0.681650829	-0.010251873	-0.332330242	-0.07829687	-0.36817426	0.234216074	-0.142519632
hypotaurine	-0.007006292	0.16737553	0.31446363	0.302392413	0.224449409	-0.107751194	0.280258033	0.130784094	0.054553487	0.416820392	0.300173304	-0.050799176	1.022068215	0.096501848	0	-0.190585885	-0.609737737	0.256161451	-0.050442595	0.312194378	0.020554197
inositol 1-phosphate (I1P)	-0.412336998	-0.371949771	0.723394033	-0.173464044	-0.875138924	0.458149693	-0.750945919	-1.118243184	0.258438552	0	0.201726235	0.552644754	0.120985389	0.170047909	0.893121718	-0.078587318	0.377322915	0.100921222	0.726181791	-0.309871115	-0.060887438
isocitrate	-0.350374757	-0.170903105	0.176057097	0	-0.395531938	-1.500480182	-0.063449562	-0.613161871	-0.354066415	0.661967346	0.765795158	-0.057698295	0.128760418	0.595507249	-0.113787309	0.145561071	-1.677841805	-0.113635441	0.346461428	0.381548411	0.12245214
itaconate	-0.418629797	0.316532047	-0.72059334	-0.206708274	0.322397533	-0.207025144	-0.72059334	-0.72059334	-0.337872191	-0.72059334	-0.72059334	-0.72059334	-0.72059334	0.038067204	-0.030081066	-0.72059334	-0.635116511	-0.002225949	-0.72059334	-0.72059334	0.121822077
lyxonate	0.08839757	0.050086483	0.558561357	0.059276665	0.283888549	0.036813174	0	0.060651363	1.030776133	0.190123976	0.104925605	-0.034768509	0.323937245	-0.027358429	-0.298174214	0.065036243	-0.400602748	0.158766084	0.191707777	0.296140108	-0.01740267
maleate	0.732332584	0.468383687	-0.186888294	0.068369383	-0.2396342	-0.420667168	-0.580348401	-0.398421147	0.491395203	0.582010664	0.738441381	0.115863609	0.174680152	-0.091496044	0.133541056	-0.157698628	-0.362187937	-0.20536472	0.481533072	0.610443885	0.059408275
malonate	0.589384554	-0.359916797	-0.319376848	-0.655576091	-0.299108678	-0.586501471	-0.259944727	-0.54961143	-0.400022612	0.588578025	0.286322523	0.349861579	0.36228234	0.476970843	0.21889866	0.16614909	-0.547221238	-0.09601039	0.226568265	0	0.08748959
mannitol/sorbitol	-0.166643519	0.440777821	0.549838143	-0.030761035	0.309664098	-0.030236819	-0.236718546	-0.022972724	-0.011542244	0.125724982	0.607555953	0.115949334	-0.122347739	0.119000317	0.471787223	-0.0297416	-0.468389298	0.207172012	-0.025156564	0.159219938	0.02293858
mannonate*	0.033125777	0.183310596	0.3144498	0.296159867	0.302821742	0.00170109	0.192295675	0.351757966	0.058553623	0.203213802	0.126097216	-0.078845853	0.365925823	0.2483427	-0.118616533	-0.246115926	-0.673720217	0.203299057	-0.264146154	0.142281919	0
mannose	0.071645335	0	0.855135152	-0.018321321	0.922661705	0.579925054	0.438690952	0.40470303	0.193901466	-0.338412825	-0.168118296	-0.241733561	-1.105239004	-0.13570356	0.630296739	0.494771439	-0.394950778	0.624877509	0.324944386	0.25692398	0.231507821
mannose-6-phosphate	-0.041055022	0.382797509	0.859858227	0.043930635	1.0488832	0.705396484	0.767011759	0.601280353	0.308452837	-0.405145141	0	-0.133890292	-2.025592609	-0.678206439	0.989644666	0.741894921	-0.11720807	0.686844245	0.366989681	0.329799711	0.171457957
methylmalonate (MMA)	-0.265518502	0	0.13287856	0.304383652	-0.317382582	-0.360231444	-0.470989529	-0.229534092	-0.082449138	-0.214302775	0.252374302	0.052878612	0.335963756	0.036914449	-0.118569374	0.085195174	-0.794280692	0.208122211	0.106831587	-0.080393975	0.071418718
methylphosphate	0.163293952	0.202516706	0.23268244	0.111655756	0.42029649	0.457291809	0.173407415	0.231132447	0.137970432	-0.188994919	0	-0.021672165	-0.168869746	-0.237269558	0.260248654	0.17900028	-0.460872918	0.122346429	0.135598027	0.179169702	0.126246503
methylsuccinate	0.369814533	0.37428813	0.154834617	0.44871775	-0.089754032	0.115873434	-0.208187151	0.022868077	0	0.45833275	0.295802371	0.395378391	0.40791959	0.25785484	-0.027579512	0.133057717	-0.42365539	-0.309788894	0.009930315	0.429443503	0.206889097
myo-inositol	0.196630943	0.056207057	0.290224156	0.207127535	0.111650933	0.054405067	-0.21436009	0.007179127	-0.102373488	0.442629131	0.50947507	0.592632716	0.43763163	0.575754053	-0.029834542	0.228495394	-0.195510794	-0.019849125	-0.078604158	0	0.218441317
N-acetylaspartate (NAA)	0.449754939	0.29335665	0.247341994	0.100866416	-0.066782452	0.208652413	0	-0.264230546	-0.225663741	0.254455364	-0.004941521	-0.102841409	0.760690732	0.912194961	0.163534882	-0.388151329	-1.021734098	-0.089656831	-0.3623238	-0.095823879	0.277087311
N-acetyl-glucosamine 1-phosphate	-0.160655674	0.082111739	-0.017931344	0.046772132	0.094983584	0	0.000991643	0.097141352	0.025609613	0.927768144	0.56331117	0.199252354	0.071557063	0.204763835	-0.182596786	0.265410276	-0.566512041	-0.0633776	0.007361607	0.249481362	0.223047954
N-acetylglucosamine 6-phosphate	0.093146976	0.017406007	-0.339402782	0	-0.010414364	-0.230784377	-0.311744389	-0.091017375	-0.076827168	0.265984097	0.050586078	0.059875336	0.11525691	0.43280506	-0.025909306	-0.390561483	-0.913219274	-0.16981816	0.056300535	-0.161057562	0.074377308
N-acetylglutamate	0.167800293	0.209208229	0.177133566	-0.051078113	0.00131638	-0.004343705	0.020227608	-0.054639395	0.150182828	-0.129377061	-0.106542354	-0.130615315	0.109764484	0.423562577	0.062831345	-0.285118748	-0.483362374	-0.012686004	0.056404328	-0.037711457	0
N-acetylglycine	-0.214697898	0.300110185	-0.062898263	0.259487605	-0.042658103	0.420480229	-0.168113252	0.440785238	0.205490215	-0.00987737	-0.125438521	0.076367928	-0.192689459	0.003918523	0.249919743	0.411918106	-0.163464682	-0.292328637	0.1808784	0.48956331	0
N-acetyltaurine	0.112013558	0.070109453	0.002086451	0.232120454	-0.093131387	-0.240319136	-0.240657057	-0.066156575	0.489183752	0.417676688	0.262034936	0.312754213	1.039104331	0.330665613	0.353174575	0.216106762	-0.438666436	0	0.467776953	0.313538671	0.084874218
N-formylmethionine	-0.1893433	0.133960123	-0.03853759	-0.042378268	0.092660598	-0.029034984	0.114560299	0.122639157	0.187166837	-0.090035397	-0.05216543	-0.158683755	-0.090476532	0.056772675	0.238741656	0.220493596	-0.415831271	0.19765895	0.256871345	0.165613415	0.165126363
N-glycolylneuraminate	-0.107579378	0.052268809	0.214236448	0.111323036	0	-0.376272686	-0.58232341	-0.153379677	-0.432188946	0.131828348	0.123232011	0.068055631	-0.439130554	0.000651385	-0.537267569	0.080554603	-1.023210212	-0.420133703	-0.384377536	-0.15741033	-0.225681076
oleoyl CoA	0.086913333	0.196216345	-0.054159873	-0.526189184	0.604296125	0.882924206	0.44312722	-0.245732886	-0.231337058	1.813329257	0.60984307	0	-0.968616551	-0.735251879	-0.968616551	0.267903687	-0.666757853	-0.813756547	-0.968616551	1.189089371	-0.786275284
orotate	-0.033815462	0.443197452	-0.150960918	-0.009411198	0.141675163	-0.076007203	-0.264603753	0.053711593	0.002036224	-0.053228005	0.00738163	0.001178247	0.055864849	0.321847469	0.100912758	-0.237566609	-0.60944899	0.107108322	0.085333189	-0.007480622	0.008968868
orotidine	-0.134893867	0	0.029973799	-0.073597344	0.050469626	-0.177202894	0.021319257	0.121908488	0.015603386	0.082253112	0.0378618	-0.188058545	0.133503717	0.074452329	0.125245771	-0.290141474	-0.795690008	0.400915373	-0.113041503	0.402455368	0.01129336
pentose acid*	0.243503751	-0.572035298	0.207171566	-0.182402411	-0.022256286	-0.572035298	-0.029830809	0.021771709	-0.375730039	-0.572035298	-0.572035298	-0.572035298	-0.085410715	0.143729679	0.105099743	-0.409810765	-0.572035298	0.675085981	-0.141243673	0.389194764	0.030018902
pyridoxate	1.08189292	0	-0.191475078	-0.006888495	-0.17727224	-0.529174139	0.489795228	0.14595231	0.032185316	-0.01933176	-0.409273552	-0.091788175	0.019074278	0.836934751	0.477264385	-0.30978471	-0.0052489	0.501427557	0.433223006	-0.137687343	0.287260143
pyruvate	-0.122493645	0.346755839	0.144057613	0.429289036	-0.223717512	-0.245873073	-0.491528268	-0.024794313	-0.199155389	0.209976194	0.587379142	-0.306005716	0	0.176663183	0.057286083	-0.075882816	-0.545652131	0.350002216	0.089365404	0.954754945	0.257527972
ribitol	-0.02035114	-0.050200083	0.147454308	-0.03029671	0.223075597	0.077008139	0.318956844	0.340062251	0.27422204	0.053575079	-0.14939476	-0.128126201	-0.229063746	0.154804865	0.324773617	0.091236552	-0.278309264	0.168021476	0.267719973	0.395746984	0.169958985
ribonate	0.072375204	0.046107438	-0.218791637	0.15542062	0.205554583	-0.302129029	0.233201544	0.245377228	0.42180206	0.202331021	0	-0.031847901	0.03228062	0.175785804	0.102041867	-0.180077156	-0.474095457	0.351891549	0.115358675	0.159214821	0.068817064
ribose 1-phosphate	0.06679881	-0.033096956	-0.008791334	0.10745011	-0.034392758	-0.144739921	-0.106182729	-0.030913212	-0.049610758	0.410774113	0.204972345	0.135036435	0.503974629	0.360289266	-0.076011148	0.143173331	-0.54336045	0.015424374	0.036562364	0.195531286	-0.03685566
ribulose 5-phosphate	-1.605563811	-0.766696417	0	-0.095578641	0.811842536	-0.476621511	0.431187483	0.258811666	-2.292949244	0.234280356	0.740229936	-0.760693841	-0.129241224	0.467939046	-0.057523368	-1.081743732	-0.960654897	-0.003352388	-0.144318366	-0.369547221	-0.2848801
ribulose/xylulose	-0.19550142	-0.806840575	-0.806840575	-0.806840575	-0.806840575	-0.806840575	-0.806840575	-0.540976021	-0.806840575	-0.806840575	-0.806840575	-0.806840575	-0.806840575	-0.806840575	-0.806840575	-0.565270207	-0.806840575	-0.806840575	-0.353649102	-0.806840575	-0.806840575
S-(1,2-dicarboxyethyl)glutathione	0.139142731	0.213530085	0.111441054	0.744993825	0.106430121	-0.091077639	0	0.267641705	1.159487571	0.663479216	0.151778932	0.031559562	0.487074035	-0.234161637	-0.636828779	-0.33461562	-0.49348001	0.084919082	0.307784071	0.535515926	0.268764317
salicylate	-0.107369825	-0.139262769	-0.410139976	-0.444248489	-0.20456471	-0.516008392	0.074089074	-0.598575489	0.650250967	0.52770901	0.023234327	0.361956514	0.130154078	-0.33005087	2.195007219	-0.044429473	-0.279406089	-0.539804115	0.395300059	-0.407577142	0.046135416
succinate	0.182888626	0.367135884	0.163917431	0.785149472	-0.012200188	0.218636988	0.491184971	0.296890663	0.251094185	0.258263374	0.431373811	0.194841482	-0.336867639	0.056554384	-0.375251811	0	-0.247763789	0.46337673	-0.1745964	0.8009879	0.2750903
sucrose	-1.645207226	-1.645207226	-1.645207226	-1.645207226	-1.645207226	-1.645207226	-1.645207226	-1.645207226	-1.645207226	-1.645207226	-1.645207226	-1.645207226	-1.645207226	-1.645207226	0	-1.645207226	-1.645207226	-1.645207226	-1.645207226	-1.645207226	-1.645207226
threonate	-0.027186072	0.038262707	-0.011834584	0.094604953	0.230237426	0.158741596	0.305079349	0.339861436	0.007386476	-0.085491572	0	0.024206924	0.009723721	0.316035058	0.394551747	-0.009224187	-0.556562644	0.274781983	0.186183641	0.323970052	0.308171141
tricarballylate	-0.239660222	-0.03836789	0.056537864	-0.264873485	0.123679667	-0.517261019	-0.286560821	0.130497195	-0.625000344	0.5023548	0.397114551	0.24691708	-0.679269305	1.129748108	0.709561941	0.357416692	0.437441759	0.623063672	0.377010666	0.780653815	0.767246674
UDP-galactose	-0.471848066	-1.426712535	-2.023012069	-0.124591725	-2.023012069	-0.949906739	0	-0.660583559	-0.767248637	1.124288671	-0.119888008	0.582503889	1.810448067	1.581138549	-1.345792564	-2.023012069	-0.307083858	-0.895589819	-2.023012069	-0.217758332	0.293914084
UDP-glucose	-0.595248424	-0.806294938	-1.333881187	-0.422678823	-1.333881187	0	0.668406623	-0.361887974	-0.571661695	1.010844682	0.091361051	0.747968312	1.101714765	1.079259616	-0.618922306	-1.333881187	-0.031529944	-0.342260339	-1.333881187	0.099062328	-0.010915684
UDP-N-acetylglucosamine/galactosamine	-0.032841581	-0.065563064	0.169794204	-0.024385004	0.224381067	0.081570232	0.215603312	0	0.095502068	0.091869131	0.156601199	0.006294098	0.236791719	0.297530898	0.270478793	-0.027146792	-0.430931741	0.372911275	0.125058494	0.13415441	0.019363491
uracil	-0.475943549	-0.464572414	-0.423452126	-0.493380316	-0.109030571	-0.644698742	0.178377474	-0.082473952	0	-0.283968397	-0.667500975	-0.692692174	-0.27232605	-0.300264245	0.219637048	-0.146592632	-0.793390901	0.072155256	0.274219624	0.127139348	-0.17493928
uridine 5'-monophosphate (UMP)	-0.303882594	0	0.044485059	0.115533294	0.229033629	0.172492391	0.494584205	0.305790379	0.292455968	-0.096534586	-0.006209842	0.142716116	-0.244497974	0.121604537	0.51829917	0.269449832	-0.30452322	0.612519219	0.22104968	0.417841525	0.134775653
xylulose 5-phosphate	-1.050577259	-0.681179928	-0.103305907	0.195749243	0.737687272	-0.513417558	-0.016257571	0.026458932	-2.106233855	0	0.412309707	-0.42592669	-0.153075276	0.385709526	-0.215632116	-1.191718982	-1.098564014	-0.478942257	0.200926195	-0.142375442	-0.2611294
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	SUPER_PATHWAY	SUB_PATHWAY	PATHWAY_SORTORDER	TYPE	INCHIKEY	SMILES	CAS	CHEMSPIDER	HMDB	KEGG	PUBCHEM	PLATFORM
1-palmitoyl-2-linoleoyl-GPI (16:0/18:2)	Lipid	Phosphatidylinositol (PI)	2537	NAMED	BSNJSZUDOMPYIR-DMDPBSJXBZ	O=C(CCCCCCC/C=CC/C=CCCCCC)O[C@@H](COP(OC1C(O)C(O)C(O)C(O)C1O)(O)=O)COC(CCCCCCCCCCCCCCC)=O		21403024	HMDB0009784		46891795	Polar
1-stearoyl-2-oleoyl-GPS (18:0/18:1)	Lipid	Phosphatidylserine (PS)	2506	NAMED	AJFWREUFUPEYII-PAHWMLEVBX	CCCCCCCCCCCCCCCCCC(OC[C@]([H])(COP(O)(OC[C@]([NH3+])(C([O-])=O)[H])=O)OC(CCCCCCC/C=CCCCCCCCC)=O)=O		7826037	HMDB0010163		9547087	Polar
2,3-dihydroxy-2-methylbutyrate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	429	NAMED	AOWPAWLEXIYETE-UHFFFAOYAH	OC(C)(C(O)=O)C(C)O	14868-24-7	266858	HMDB0029576		301941	Polar
2,3-dihydroxyisovalerate	Xenobiotics	Food Component/Plant	4773	NAMED	JTEYKUFKXGDTEU-UHFFFAOYAT	OC(C(O)C(C)(O)C)=O	1756-18-9	657	HMDB0012141	C04039	677	Polar
2,4-dihydroxybutyrate	Lipid	Fatty Acid, Dihydroxy	2037	NAMED	UFYGCFHQAXXBCF-UHFFFAOYAA	OCCC(O)C(O)=O	1518-62-3	167259	HMDB0000360		192742	Polar
2,6-dihydroxybenzoic acid	Xenobiotics	Drug - Topical Agents	5962	NAMED	AKEUNCKRJATALU-UHFFFAOYAG	OC(C1=C(O)C=CC=C1O)=O	303-07-1	8974	HMDB0013676		9338	Polar
2-aminoadipate	Amino Acid	Lysine Metabolism	123	NAMED	OYIFNHCXNCRBQI-UHFFFAOYAC	OC(CCCC(N)C(O)=O)=O	1118-90-7,542-32-5	456	HMDB0000510	C00956	92136	Polar
2-hydroxyadipate	Lipid	Fatty Acid, Dicarboxylate	1668	NAMED	OTTXIFWBPRRYOG-UHFFFAOYAL	O=C(O)C(O)CCCC(O)=O	18294-85-4	167943	HMDB0000321	C02360	193530	Polar
2-hydroxybutyrate/2-hydroxyisobutyrate	Amino Acid	Glutathione Metabolism	582	NAMED		CCC(O)C(O)=O			HMDB0000729,HMDB00008	C21297,C05984	440864,4277439	Polar
2-hydroxyglutarate	Lipid	Fatty Acid, Dicarboxylate	1664	NAMED	HWXBTNAVRSUOJR-UHFFFAOYAI	O=C(O)CCC(O)C(O)=O	40951-21-1	42	HMDB0059655	C02630	43	Polar
2-hydroxyheptanoate*	Lipid	Fatty Acid, Monohydroxy	1960	NAMED	RGMMREBHCYXQMA-UHFFFAOYAG	OC(C(O)CCCCC)=O		2032206			2750949	Polar
2-methylcitrate	Energy	TCA Cycle	1459	NAMED	YNOXCRMFGMSKIJ-DFZHHIFOAQ	CC(C(CC(O)=O)(C(O)=O)O)C(O)=O	6061-96-7	4573953	HMDB0000379	C02225	12898022	Polar
2-O-methylascorbic acid	Cofactors and Vitamins	Ascorbate and Aldarate Metabolism	4353	NAMED	RMHBODZVODTFAH-UHFFFAOYAP	OC1=C(OC)C(C(C(CO)O)O1)=O	17860-87-6	90149	HMDB0240294		54726398	Polar
2-phosphoglycerate	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	1236	NAMED	RVKKEHPFHRUPIR-UHFFFAOYAU	OCC(OP(O)(O)=O)C(O)=O	70195-25-4	13766841	HMDB0000362	C00631	59	Polar
2R,3R-dihydroxybutyrate	Lipid	Fatty Acid, Dihydroxy	2035	NAMED	LOUGYXZSURQALL-PWNYCUMCBK	OC([C@H](O)[C@H](O)C)=O	759-06-8	17215960	HMDB0000498		13120901	Polar
2S,3R-dihydroxybutyrate	Lipid	Fatty Acid, Dihydroxy	2034	NAMED	LOUGYXZSURQALL-GBXIJSLDBN	C[C@@H](O)[C@H](O)C(O)=O	5057-93-2	9139682	HMDB0002453		10964471	Polar
3,4-dihydroxybutyrate	Lipid	Fatty Acid, Dihydroxy	2038	NAMED		O=C(CC(CO)O)O	51267-44-8		HMDB0000337		150929	Polar
3-hydroxy-3-methylglutarate	Lipid	Mevalonate Metabolism	3176	NAMED	NPOAOTPXWNWTSH-NUQVWONBAH	CC(CC(O)=O)(CC(O)=O)O	503-49-1	4573695	HMDB0000355	C03761	1662,5459993	Polar
3-hydroxyadipate	Lipid	Fatty Acid, Dicarboxylate	1669	NAMED	YVOMYDHIQVMMTA-UHFFFAOYAG	OC(CC(O)=O)CCC(O)=O		133894	HMDB0000345		151913	Polar
3-hydroxybutyrate (BHBA)	Lipid	Ketone Bodies	1939	NAMED	WHBMMWSBFZVSSR-UHFFFAOYAO	CC(O)CC(O)=O	625-72-9	428	HMDB0000442,HMDB0000357,HMDB0000011	C03197,C01089	94318,441,92135	Polar
3-hydroxyisobutyrate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	428	NAMED	DBXBTMSZEOQQDU-REWHXWOFAW	CC(C(O)=O)CO	2068-83-9	10140307	HMDB0000023,HMDB0000336	C01188,C06001	11966314	Polar
3-methylglutaconate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	367	NAMED	WKRBKYFIJPGYQC-DUXPYHPUBK	OC(C/C(C)=C/C(O)=O)=O	5746-90-7	1267861	HMDB0000522		1551553	Polar
4-hydroxybutyrate (GHB)	Lipid	Fatty Acid, Monohydroxy	1958	NAMED	SJZRECIVHVDYJC-UHFFFAOYAR	OC(CCCO)=O	502-85-2	9984	HMDB0000710	C00989	10413	Polar
5-(galactosylhydroxy)-L-lysine	Amino Acid	Lysine Metabolism	120	NAMED		O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OC(CCC(N)C(O)=O)CN	32448-36-5				66995551	Polar
acetylphosphate	Energy	Oxidative Phosphorylation	1467	NAMED	LIPOUNRJVLNBCD-UHFFFAOYAV	O=P(O)(O)OC(C)=O	94249-01-1	181	HMDB0001494	C00227	186	Polar
allantoin	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	4134	NAMED	POJWUDADGALRAB-UHFFFAOYAE	O=C(N1)C(NC(N)=O)NC1=O	97-59-6	199	HMDB0000462	C02348,C01551,C02350	439714,204,439713	Polar
alpha-hydroxyisovalerate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	424	NAMED	NGEWQZIDQIYUNV-UHFFFAOYAS	OC(C(O)=O)C(C)C	600-37-3	90190	HMDB0000407		99823	Polar
alpha-ketoglutaramate*	Amino Acid	Glutamate Metabolism	46	NAMED	COJBGNAUUSNXHX-UHFFFAOYAQ	NC(CCC(C(O)=O)=O)=O	18465-19-5		HMDB0001552	C00940	48	Polar
alpha-ketoglutarate	Energy	TCA Cycle	1446	NAMED	KPGXRSRHYNQIFN-UHFFFAOYAN	O=C(C(O)=O)CCC(O)=O	328-50-7,22202-68-2,305-72-6	50	HMDB0000208	C00026	51	Polar
arabitol/xylitol	Carbohydrate	Pentose Metabolism	1277	NAMED		OC[C@@H](C([C@H](CO)O)O)O			HMDB0001851,HMDB0000568,HMDB0002917	C00379,C00542,C01904	94154,6912	Polar
arabonate/xylonate	Carbohydrate	Pentose Metabolism	1283	NAMED		OC([C@H]([C@@H]([C@@H](CO)O)O)O)=O			HMDB0000539	C00502,C05411	122045,6602431	Polar
arachidonoyl CoA	Lipid	Fatty Acid Metabolism	1486	NAMED	JDEPVTUUCBFJIW-ZMDWBYSWBP	CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(SCCNC(CCNC(C(C(C)(COP(O)(OP(O)(OCC1OC(N2C=NC3=C2N=CN=C3N)C(C1OP(O)(O)=O)O)=O)=O)C)O)=O)=O)=O	799812-91-2	21402992	HMDB0006523	C02249	25243941,16061152,5497113	Polar
argininosuccinate	Amino Acid	Urea cycle; Arginine and Proline Metabolism	484	NAMED	KDZOASGQNOPSCU-UHFFFAOYAF	NC(C(O)=O)CCCNC(NC(C(O)=O)CC(O)=O)=N	156637-58-0	805	HMDB0000052	C03406	60150382	Polar
ascorbic acid 3-sulfate*	Cofactors and Vitamins	Ascorbate and Aldarate Metabolism	4350	NAMED	FBFZPSQPKNIVMT-ZAFYKAAXBA	O=C1O[C@@]([C@@H](O)CO)([H])C(OS(=O)(O)=O)=C1O		9600241			11425365	Polar
beta-hydroxyisovalerate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	363	NAMED	4000	CC(C)(O)CC(O)=O	625-08-1	62571	HMDB0000754		69362	Polar
cholesterol sulfate	Lipid	Sterol	3194	NAMED	BHYOQNUELFTYRT-WHYDCBPWBW	CC1(C2C(C)CCCC(C)C)C(CC2)C(CC=C3C4(CCC(OS(=O)(O)=O)C3)C)C4CC1	2864-50-8	4371550	HMDB00653	C18043	65076	Polar
creatine phosphate	Amino Acid	Creatine Metabolism	530	NAMED	DRBBFCLWYRJSJZ-UHFFFAOYAF	N=C(N(C)CC(O)=O)NP(O)(O)=O	922-32-7	567	HMDB0001511	C02305	9548602,587	Polar
cytidine 5'-diphosphocholine	Lipid	Phospholipid Metabolism	2235	NAMED	RZZPDXZPRHQOCG-SARFZWSYBB	O[C@]([C@@]1(O)[H])([C@](O[C@](COP(OP(OCC[N+](C)(C)C)(O)=O)([O-])=O)1[H])([H])N2C=CC(N)=NC2=O)[H]	33818-15-4	21531769	HMDB0001413	C00307	13804	Polar
cytidine 5'-monophospho-N-acetylneuraminic acid	Carbohydrate	Nucleotide Sugar	1393	NAMED	TXCIAUNLDRJGJZ-XERQLYKSBK	O[C@@]([C@]1(OP(OC[C@H]2O[C@@H](N(C=CC(N)=N3)C3=O)[C@H](O)[C@@H]2O)(O)=O)O[C@H]([C@@H](O)[C@@H](O)CO)[C@@H](NC(C)=O)[C@H](O)C1)=O	3063-71-6		HMDB0001176	C00128	448209	Polar
cytidine-5'-diphosphoethanolamine	Lipid	Phospholipid Metabolism	2240	NAMED	WVIMUEUQJFPNDK-UHFFFAOYAX	OC1C(N(C=CC(N)=N2)C2=O)OC(COP(OP(OCCN)(O)=O)(O)=O)C1O	72842-05-8	287	HMDB0001564	C00570	123727	Polar
erythronate*	Carbohydrate	Aminosugar Metabolism	1432	NAMED	JPIJQSOTBSSVTP-PWNYCUMCBA	OC[C@@H](O)[C@@H](O)C(O)=O	88759-55-1	2061231	HMDB0000613		2781043	Polar
ethylmalonate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	407	NAMED	UKFXDFUAPNAMPJ-UHFFFAOYAZ	CCC(C(O)=O)C(O)=O	601-75-2	11263	HMDB0000622		11756	Polar
fructose	Carbohydrate	Fructose, Mannose and Galactose Metabolism	1347	NAMED	BJHIKXHVCXFQLS-UYFOZJQFBH	OC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O	57-48-7	5764	HMDB0000660	C00095	2723872	Polar
fumarate	Energy	TCA Cycle	1450	NAMED	VZCYOOQTPOCHFL-OWOJBTEDBF	OC(/C=C/C(O)=O)=O	100-17-8	10197150	HMDB0000134	C00122	444972	Polar
galactonate	Carbohydrate	Fructose, Mannose and Galactose Metabolism	1373	NAMED	RGHNJXZEOKUKBD-SQOUGZDYBY	O[C@H]([C@H]([C@H]([C@@H](CO)O)O)O)C(O)=O	299-28-5	114198	HMDB0000565	C00880,C15930	12310779,128869	Polar
galactose 1-phosphate	Carbohydrate	Fructose, Mannose and Galactose Metabolism	1364	NAMED		O[C@H]([C@H]1O)[C@H]([C@@H](CO)O[C@@H]1OP(O)(O)=O)O	19046-60-7		HMDB0000645	C00446	123912	Polar
gluconate	Xenobiotics	Food Component/Plant	4806	NAMED	RGHNJXZEOKUKBD-SQOUGZDYBY	OC([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)=O	527-07-1	10240	HMDB0000625	C00257	10690,3085666	Polar
glucosamine-6-phosphate	Carbohydrate	Aminosugar Metabolism	1403	NAMED	XHMJOUIAFHJHBW-QZABAPFNBN	NC1C(OC(C(C1O)O)COP(O)(O)=O)O	3616-42-0	8013767	HMDB0001254	C00352	440997	Polar
glucose	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	1223	NAMED	WQZGKKKJIJFFOK-DVKNGEFBBQ	O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	50-99-7	71358	HMDB0000122	C00031	5793	Polar
glucose 6-phosphate	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	1224	NAMED	VFRROHXSMXFLSN-NGXFZYQLBX	OC1OC(C(C(C1O)O)O)COP(O)(O)=O	103192-55-8	19952394	HMDB0001401	C00092	5958	Polar
glucuronate	Carbohydrate	Aminosugar Metabolism	1407	NAMED	IAJILQKETJEXLJ-QTBDOELSBX	O[C@@H]1O[C@H]([C@](O)=O)[C@@H](O)[C@H](O)[C@H]1O	207300-70-7	58552	HMDB0000127	C16245	441478,23677976,94715,65041,444791	Polar
glutarate (C5-DC)	Lipid	Fatty Acid, Dicarboxylate	1660	NAMED	JFCQEDHGNNZCLN-NUQVWONBAE	OC(CCCC(O)=O)=O	110-94-1	3618533	HMDB0000661	C00489	743,4418048	Polar
glycerate	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	1243	NAMED	RBNPOMFGQQGHHO-UHFFFAOYAE	O=C(O)C(O)CO	600-19-1	732	HMDB0000139,HMDB0006372	C00258	439194,752	Polar
glycerol 3-phosphate	Lipid	Glycerolipid Metabolism	2843	NAMED	AWUCVROLDVIAJX-UHFFFAOYAM	O=P(O)(OCC(CO)O)O	29849-82-9	734	HMDB0000126	C0093	754	Polar
glycerophosphoethanolamine	Lipid	Phospholipid Metabolism	2241	NAMED	JZNWSCPGTDBMEW-UHFFFAOYAI	O=P(OCCN)(O)OCC(CO)O	33049-08-0	110410	HMDB0000114	C01233	123874	Polar
glycerophosphoglycerol	Lipid	Glycerolipid Metabolism	2848	NAMED	LLCSXHMJULHSJN-UHFFFAOYAC	OC(CO)COP(O)(OCC(CO)O)=O		388990	HMDB0240316	C03274	54575349	Polar
glycerophosphoinositol*	Lipid	Phospholipid Metabolism	2243	NAMED		[H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(OC[C@@]([H])(CO)O)=O)([C@]1(O)[H])[H])O	16824-65-0				167572	Polar
gulonate*	Cofactors and Vitamins	Ascorbate and Aldarate Metabolism	4358	NAMED	RGHNJXZEOKUKBD-NRXMZTRTBF	OC([C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)=O	20246-53-1	7969943	HMDB0003290	C00800	152304	Polar
homocitrulline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	494	NAMED	XIGSAGMEBXLVJJ-YFKPBYRVBI	N[C@H](C(O)=O)CCCCNC(N)=O	1190-49-4	58582	HMDB0000679	C02427	65072	Polar
hypotaurine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	470	NAMED	VVIUBCNYACGLLV-UHFFFAOYAM	NCCS(O)=O	300-84-5	96959	HMDB0000965	C00519	107812	Polar
inositol 1-phosphate (I1P)	Lipid	Inositol Metabolism	2211	NAMED	INAPMGSXUVUWAF-PTQMNWPWBP	O[C@@H]1[C@H]([C@@H]([C@H]([C@H]([C@H]1O)O)OP(O)(O)=O)O)O	106032-59-1,573-35-3	17215924	HMDB0000213	C01177	440194	Polar
isocitrate	Energy	TCA Cycle	1444	NAMED	ODBLHEXUDAPZAU-UHFFFAOYAX	OC(C[C@@H]([C@H](O)C(O)=O)[C@@](O)=O)=O	20226-99-7	1161	HMDB0001874	C00451	5318532	Polar
itaconate	Energy	TCA Cycle	1456	NAMED	LVHBHZANLOWSRM-UHFFFAOYAS	C=C(C(O)=O)CC(O)=O	97-65-4	789	HMDB0002092	C00490	811	Polar
lyxonate	Carbohydrate	Pentose Metabolism	1290	NAMED		OC[C@H](O)[C@@H](O)[C@@H](O)C(O)=O			HMDB0060255			Polar
maleate	Lipid	Fatty Acid, Dicarboxylate	1672	NAMED	VZCYOOQTPOCHFL-UPHRSURJBG	O=C(C=CC(O)=O)O	110-16-7	392248	HMDB0000176	C01384	444266	Polar
malonate	Lipid	Fatty Acid Synthesis	1473	NAMED	OFOBLEOULBTSOW-UHFFFAOYAJ	O=C(O)CC(O)=O	26522-22-85-0,141-82-2	844	HMDB0000691	C00383	867	Polar
mannitol/sorbitol	Carbohydrate	Fructose, Mannose and Galactose Metabolism	1352	NAMED	FBPFZTCFMRRESA-UHFFFAOYAI	OCC(O)C(O)C(O)C(O)CO		440	HMDB0000247,HMDB0000765	C00392,C00794	5780,6251	Polar
mannonate*	Xenobiotics	Food Component/Plant	4960	NAMED	RGHNJXZEOKUKBD-MBMOQRBOBN	O=C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O	642-99-9	2496757			3246006	Polar
mannose	Carbohydrate	Fructose, Mannose and Galactose Metabolism	1353	NAMED	GZCGUPFRVQAUEE-KVTDHHQDBB	O[C@@H]1C(CO)O[C@@H](O)[C@@H](O)[C@H]1O	3458-28-4	141983	HMDB0000169	C00159,C02209,C00936	82308,439680,185698,18950	Polar
mannose-6-phosphate	Carbohydrate	Fructose, Mannose and Galactose Metabolism	1354	NAMED	VFRROHXSMXFLSN-QPDBYLPOBX	OP(OC[C@@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O)(O)=O	104872-94-8,70442-25-0	19969422	HMDB0001078	C00275	439198	Polar
methylmalonate (MMA)	Lipid	Fatty Acid Metabolism (also BCAA Metabolism)	1775	NAMED	ZIYVHBGGAOATLY-UHFFFAOYAT	O=C(C(C(O)=O)C)O	516-05-2	473	HMDB0000202	C02170	487	Polar
methylphosphate	Nucleotide	Purine and Pyrimidine Metabolism	4285	NAMED	CAAULPUQFIIOTL-UHFFFAOYAW	O=P(O)(O)OC	7023-27-0	12578	HMDB61711		13130	Polar
methylsuccinate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	410	NAMED	WXUAQHNMJWJLTG-UHFFFAOYAC	CC(C(O)=O)CC(O)=O	498-21-5	9922	HMDB0001844		10349	Polar
myo-inositol	Lipid	Inositol Metabolism	2202	NAMED	CDAISMWEOUEBRE-GPIVLXJGBG	O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O	87-89-8	10239179	HMDB0000211	C00137	892	Polar
N-acetylaspartate (NAA)	Amino Acid	Alanine and Aspartate Metabolism	37	NAMED	OTCCIMWXFLJLIA-BYPYZUCNBM	OC([C@@H](NC(C)=O)CC(O)=O)=O	997-55-7,997-55-7	58576	HMDB0000812	C01042	65065	Polar
N-acetyl-glucosamine 1-phosphate	Carbohydrate	Aminosugar Metabolism	1413	NAMED	FZLJPEPAYPUMMR-FMDGEEDCBJ	O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(O)=O)[C@@H]1NC(C)=O	31281-59-1	389323	HMDB0001367	C04256	440364	Polar
N-acetylglucosamine 6-phosphate	Carbohydrate	Aminosugar Metabolism	1412	NAMED	BRGMHAYQAZFZDJ-FMDGEEDCBV	O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	102029-88-9	8216065	HMDB0002817	C00357	439219	Polar
N-acetylglutamate	Amino Acid	Glutamate Metabolism	47	NAMED	RFMMMVDNIPUKGG-QUCRTXIXBK	O=C(O)CC[C@@H](C(O)=O)NC(C)=O	5817-08-3	1266066	HMDB0001138	C00624	70914	Polar
N-acetylglycine	Amino Acid	Glycine, Serine and Threonine Metabolism	2	NAMED	OKJIRPAQVSHGFK-UHFFFAOYAB	O=C(O)C(NC(C)=O)[H]	543-24-8	10507	HMDB0000532		10972	Polar
N-acetyltaurine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	473	NAMED	CXJAAWRLVGAKDV-UHFFFAOYAS	O=S(CCNC(C)=O)(O)=O		140553	HMDB0240253		159864	Polar
N-formylmethionine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	437	NAMED	PYUSHNKNPOHWEZ-YFKPBYRVBS	CSCCC(C(O)=O)NC=O	4289-98-9	388809	HMDB0001015	C03145	439750	Polar
N-glycolylneuraminate	Carbohydrate	Aminosugar Metabolism	1435	NAMED	FDJKUWYYUZCUJX-UHFFFAOYAD	OC(C1(O)OC(C(NC(CO)=O)C(C1)O)C(C(CO)O)O)=O	1113-83-3	3794850	HMDB0000833	C03410	123802	Polar
oleoyl CoA	Lipid	Fatty Acid Metabolism	1484	NAMED	XDUHQPOXLUAVEE-PQIHXCHGBV	NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(O)(OP(OCC(C)(C)[C@H](O)C(NCCC(NCCSC(CCCCCCC/C=CCCCCCCCC)=O)=O)=O)(O)=O)=O)[C@@H](OP(O)(O)=O)[C@H]3O	1716-06-9	21403005	HMDB0001322	C00510	5497111	Polar
orotate	Nucleotide	Pyrimidine Metabolism, Orotate containing	4208	NAMED	PXQPEWDEAKTCGB-UHFFFAOYAD	O=C(C1=CC(O)=NC(O)=N1)O	50887-69-9	942	HMDB0000226	C00295	967	Polar
orotidine	Nucleotide	Pyrimidine Metabolism, Orotate containing	4210	NAMED	FKCRAVPPBFWEJD-XVFCMESIBQ	O=C(C=C(C(O)=O)N1[C@H]2[C@H](O)[C@H](O)[C@@H](CO)O2)NC1=O	314-50-1	83729	HMDB0000788		92751	Polar
pentose acid*	Partially Characterized Molecules	Partially Characterized Molecules	6424	NAMED					HMDB0000892	C00803	7991	Polar
pyridoxate	Cofactors and Vitamins	Vitamin B6 Metabolism	4452	NAMED	HXACOUQIXZGNBF-UHFFFAOYAG	OC1=C(C(O)=O)C(CO)=CN=C1C	82-82-6	6467	HMDB0000017	C00847	6723	Polar
pyruvate	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	1239	NAMED	LCTONWCANYUPML-REWHXWOFAD	CC(C(O)=O)=O	127-17-3	96901	HMDB0000243	C00022	1060	Polar
ribitol	Carbohydrate	Pentose Metabolism	1262	NAMED	HEBKCHPVOIAQTA-ZXFHETKHBG	OC[C@@H](O)[C@@H](O)[C@@H](O)CO	488-81-3	10254628	HMDB0002917,HMDB0001851,HMDB0000568,HMDB0000508	C00379,C01904,C00474,C00532	6912	Polar
ribonate	Carbohydrate	Pentose Metabolism	1263	NAMED	QXKAIJAYHKCRRA-BXXZVTAOBP	OC([C@H](O)[C@H](O)[C@H](O)CO)=O	5336-08-3	4574162	HMDB0000867	C01685	5460677	Polar
ribose 1-phosphate	Carbohydrate	Pentose Phosphate Pathway	1255	NAMED	YXJDFQJKERBOBM-TXICZTDVBQ	O[C@@H]1[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(O)=O	50-99-7,58459-37-3	388373	HMDB0001489	C00620	439236	Polar
ribulose 5-phosphate	Carbohydrate	Pentose Phosphate Pathway	1247	NAMED	FNZLKVNUWIIPSJ-UHNVWZDZBC	OCC([C@H](O)[C@H](O)COP(O)(O)=O)=O	18265-46-8,108321-99-9	388327	HMDB0000618	C00199	439184	Polar
ribulose/xylulose	Carbohydrate	Pentose Metabolism	1264	NAMED		OC1(CO)OCC(O)C1O			HMDB0000621,HMDB0000751,HMDB0001644,HMDB0003371		5289590,151261	Polar
S-(1,2-dicarboxyethyl)glutathione	Amino Acid	Glutathione Metabolism	590	NAMED	PWCIUOASSAHGHI-WPZUCAASBB	O=C(CC[C@@H](C(O)=O)N([H])[H])N([H])[C@H](C(N([H])CC(O)=O)=O)CSC(C(O)=O)CC(O)=O	1115-52-2	7978145			9802383	Polar
salicylate	Xenobiotics	Drug - Topical Agents	5960	NAMED	4000	OC1=C(C(O)=O)C=CC=C1	69-72-7	331	HMDB0001895	C00805	338	Polar
succinate	Energy	TCA Cycle	1449	NAMED	KDYFGRWQOYBRFD-UHFFFAOYAC	OC(CCC(O)=O)=O	110-15-6	1078	HMDB0000254	C00042	1110	Polar
sucrose	Carbohydrate	Disaccharides and Oligosaccharides	1326	NAMED	CZMRCDWAGMRECN-UGDNZRGBBE	OC[C@]1(O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@H]([C@@H]([C@@H](CO)O1)O)O	57-50-1	5768	HMDB0000258	C00089	5988	Polar
threonate	Cofactors and Vitamins	Ascorbate and Aldarate Metabolism	4354	NAMED	JPIJQSOTBSSVTP-GBXIJSLDBD	O=C(O)C(O)([H])C([H])(O)CO	70753-61-6	133224	HMDB0062620,HMDB0000943	C01620	151152,5460407	Polar
tricarballylate	Energy	TCA Cycle	1457	NAMED	KQTIIICEAUMSDG-UHFFFAOYAL	OC(CC(C(O)=O)CC(O)=O)=O	99-14-9	14220	HMDB0031193	C19806	14925	Polar
UDP-galactose	Carbohydrate	Nucleotide Sugar	1384	NAMED	HSCJRCZFDFQWRP-ABVWGUQPBC	O[C@H]([C@@H]1O)[C@@H](O[C@@H]1COP(OP(O[C@H]([C@H](O)[C@H]2O)O[C@H](CO)[C@@H]2O)(O)=O)(O)=O)N(C=CC3=O)C(N3)=O	137868-52-1,91183-98-1,2956-16-3	17069	HMDB0000302	C00052	18068	Polar
UDP-glucose	Carbohydrate	Nucleotide Sugar	1380	NAMED	HSCJRCZFDFQWRP-JZMIEXBBBU	OC1C(N(C=CC2=O)C(N2)=O)OC(COP(O)(OP(OC(C(C(O)C3O)O)OC3CO)(O)=O)=O)C1O	117756-22-6	8308	HMDB0000286	C00029	8629	Polar
UDP-N-acetylglucosamine/galactosamine	Carbohydrate	Nucleotide Sugar	1392	NAMED		O[C@]1([H])[C@@](O)([H])[C@](COP(O)(OP(O)(O[C@H]2[C@H](NC(C)=O)[C@@H](O)[C@H](O)C(CO)O2)=O)=O)([H])O[C@]1(N(C=C3)C(NC3=O)=O)[H]			HMDB0000304,HMDB0000290	C00203,C00043	44576,1167	Polar
uracil	Nucleotide	Pyrimidine Metabolism, Uracil containing	4221	NAMED	ISAKRJDGNUQOIC-UHFFFAOYAV	O=C(NC=C1)NC1=O	66-22-8	1141	HMDB0000300	C00106	1174	Polar
uridine 5'-monophosphate (UMP)	Nucleotide	Pyrimidine Metabolism, Uracil containing	4215	NAMED	DJJCXFVJDGTHFX-FHLVPPQOBI	O[C@]1([H])[C@@](O)([H])[C@](COP(O)(O)=O)([H])O[C@]1(N(C=C2)C(NC2=O)=O)[H]	3387-36-8	1399139	HMDB0000288	C00105	6030	Polar
xylulose 5-phosphate	Carbohydrate	Pentose Phosphate Pathway	1248	NAMED	FNZLKVNUWIIPSJ-RFZPGFLSBM	OCC([C@@H](O)[C@H](O)COP(O)(O)=O)=O	105931-44-0	388330	HMDB0000868	C00231	439190	Polar
METABOLITES_END
#END