#METABOLOMICS WORKBENCH zuo_MUSC_20230803_094635 DATATRACK_ID:4200 STUDY_ID:ST002809 ANALYSIS_ID:AN004568 PROJECT_ID:PR001756
VERSION             	1
CREATED_ON             	August 7, 2023, 1:13 pm
#PROJECT
PR:PROJECT_TITLE                 	Role of cilia in mitochondrial function
PR:PROJECT_SUMMARY               	Autosomal dominant polycystic kidney disease (ADPKD), the most common
PR:PROJECT_SUMMARY               	potentially lethal genetic disease in humans and the fourth leading cause of
PR:PROJECT_SUMMARY               	kidney disease, exhibits features of both a ciliary and metabolic disorder. Our
PR:PROJECT_SUMMARY               	previous research revealed that cells overexpressing Exoc5 with elongated cilia
PR:PROJECT_SUMMARY               	demonstrate enhanced recovery from oxidative stress. To investigate the
PR:PROJECT_SUMMARY               	connection between primary cilia and metabolism, we conducted an unbiased
PR:PROJECT_SUMMARY               	metabolomics screen. Global metabolic profiling was performed on canine MDCK
PR:PROJECT_SUMMARY               	cells (Control, Exoc5 ciliary targeting sequence mutation (CTS-mut), Exoc5
PR:PROJECT_SUMMARY               	knockdown (KD), Exoc5 overexpression (OE)) and murine cells (Ift88 knockout
PR:PROJECT_SUMMARY               	(KO), Ift88 rescue). Knockdown (KD) or ciliary targeting sequence mutation
PR:PROJECT_SUMMARY               	(CTS-mut) in Exoc5, a central exocyst component, resulted in cilia loss.
PR:PROJECT_SUMMARY               	Similarly, Ift88 knockout (KO) resulted in cilia loss. For each experimental
PR:PROJECT_SUMMARY               	group, we cultivated six independent replicates of Exoc5 OE, KD, CTS-mut, and
PR:PROJECT_SUMMARY               	control MDCK cells, as well as six independent replicates of murine Ift88 KO and
PR:PROJECT_SUMMARY               	rescue cells. Cell pellets were obtained from the cultures, and we analyzed the
PR:PROJECT_SUMMARY               	global metabolic profiles for all 36 cell pellets. The most significant findings
PR:PROJECT_SUMMARY               	from the metabolomics screen indicated defects in tryptophan metabolism. This
PR:PROJECT_SUMMARY               	discovery suggests a potential link between primary cilia function and
PR:PROJECT_SUMMARY               	tryptophan-related metabolic pathways. Further exploration of these findings may
PR:PROJECT_SUMMARY               	shed light on the underlying mechanisms and implications for ADPKD pathogenesis
PR:PROJECT_SUMMARY               	and metabolic disturbances.
PR:INSTITUTE                     	Medical University of South Carolina
PR:DEPARTMENT                    	Medicine
PR:LAST_NAME                     	Lipschutz
PR:FIRST_NAME                    	Josh
PR:ADDRESS                       	96 Jonathan Lucas St, Charleston, SC 29425
PR:EMAIL                         	lipschut@musc.edu
PR:PHONE                         	843-792-7659
#STUDY
ST:STUDY_TITLE                   	Role of cilia in mitochondrial function
ST:STUDY_TYPE                    	cultured cells
ST:STUDY_SUMMARY                 	Autosomal dominant polycystic kidney disease (ADPKD), the most common
ST:STUDY_SUMMARY                 	potentially lethal genetic disease in humans and the fourth leading cause of
ST:STUDY_SUMMARY                 	kidney disease, exhibits features of both a ciliary and metabolic disorder. Our
ST:STUDY_SUMMARY                 	previous research revealed that cells overexpressing Exoc5 with elongated cilia
ST:STUDY_SUMMARY                 	demonstrate enhanced recovery from oxidative stress. To investigate the
ST:STUDY_SUMMARY                 	connection between primary cilia and metabolism, we conducted an unbiased
ST:STUDY_SUMMARY                 	metabolomics screen. Global metabolic profiling was performed on canine MDCK
ST:STUDY_SUMMARY                 	cells (Control, Exoc5 ciliary targeting sequence mutation (CTS-mut), Exoc5
ST:STUDY_SUMMARY                 	knockdown (KD), Exoc5 overexpression (OE)) and murine cells (Ift88 knockout
ST:STUDY_SUMMARY                 	(KO), Ift88 rescue). Knockdown (KD) or ciliary targeting sequence mutation
ST:STUDY_SUMMARY                 	(CTS-mut) in Exoc5, a central exocyst component, resulted in cilia loss.
ST:STUDY_SUMMARY                 	Similarly, Ift88 knockout (KO) resulted in cilia loss. For each experimental
ST:STUDY_SUMMARY                 	group, we cultivated six independent replicates of Exoc5 OE, KD, CTS-mut, and
ST:STUDY_SUMMARY                 	control MDCK cells, as well as six independent replicates of murine Ift88 KO and
ST:STUDY_SUMMARY                 	rescue cells. Cell pellets were obtained from the cultures, and we analyzed the
ST:STUDY_SUMMARY                 	global metabolic profiles for all 36 cell pellets. The most significant findings
ST:STUDY_SUMMARY                 	from the metabolomics screen indicated defects in tryptophan metabolism. This
ST:STUDY_SUMMARY                 	discovery suggests a potential link between primary cilia function and
ST:STUDY_SUMMARY                 	tryptophan-related metabolic pathways. Further exploration of these findings may
ST:STUDY_SUMMARY                 	shed light on the underlying mechanisms and implications for ADPKD pathogenesis
ST:STUDY_SUMMARY                 	and metabolic disturbances.
ST:INSTITUTE                     	Medical University of South Carolina
ST:DEPARTMENT                    	Medicine
ST:LAST_NAME                     	Lipschutz
ST:FIRST_NAME                    	Josh
ST:ADDRESS                       	96 Jonathan Lucas St, Charleston, SC 29425
ST:EMAIL                         	lipschut@musc.edu
ST:PHONE                         	8437927659
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mouse/canine
SU:TAXONOMY_ID                   	9606
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00277	Genotype:EXOC5_KO	Description=Exoc5 ciliary targeting sequence point mutant MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00278	Genotype:EXOC5_KO	Description=Exoc5 ciliary targeting sequence point mutant MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00279	Genotype:EXOC5_KO	Description=Exoc5 ciliary targeting sequence point mutant MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00280	Genotype:EXOC5_KO	Description=Exoc5 ciliary targeting sequence point mutant MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00281	Genotype:EXOC5_KO	Description=Exoc5 ciliary targeting sequence point mutant MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00282	Genotype:EXOC5_KO	Description=Exoc5 ciliary targeting sequence point mutant MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00283	Genotype:EXOC5_KD	Description=Exoc5 knockdown MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00284	Genotype:EXOC5_KD	Description=Exoc5 knockdown MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00285	Genotype:EXOC5_KD	Description=Exoc5 knockdown MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00286	Genotype:EXOC5_KD	Description=Exoc5 knockdown MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00287	Genotype:EXOC5_KD	Description=Exoc5 knockdown MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00288	Genotype:EXOC5_KD	Description=Exoc5 knockdown MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00289	Genotype:EXOC5_OE	Description=Exoc5 overexpressing MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00290	Genotype:EXOC5_OE	Description=Exoc5 overexpressing MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00291	Genotype:EXOC5_OE	Description=Exoc5 overexpressing MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00292	Genotype:EXOC5_OE	Description=Exoc5 overexpressing MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00293	Genotype:EXOC5_OE	Description=Exoc5 overexpressing MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00294	Genotype:EXOC5_OE	Description=Exoc5 overexpressing MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00295	Genotype:WT	Description=MDCK wild-type control cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00296	Genotype:WT	Description=MDCK wild-type control cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00297	Genotype:WT	Description=MDCK wild-type control cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00298	Genotype:WT	Description=MDCK wild-type control cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00299	Genotype:WT	Description=MDCK wild-type control cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00300	Genotype:WT	Description=MDCK wild-type control cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00301	Genotype:IFT88_KO	Description=Intraflagellar transport protein 88 (Ift88) null mouse cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00302	Genotype:IFT88_KO	Description=Intraflagellar transport protein 88 (Ift88) null mouse cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00303	Genotype:IFT88_KO	Description=Intraflagellar transport protein 88 (Ift88) null mouse cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00304	Genotype:IFT88_KO	Description=Intraflagellar transport protein 88 (Ift88) null mouse cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00305	Genotype:IFT88_KO	Description=Intraflagellar transport protein 88 (Ift88) null mouse cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00306	Genotype:IFT88_KO	Description=Intraflagellar transport protein 88 (Ift88) null mouse cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00307	Genotype:IFT88_KO_WT	Description=Ift88 rescue mouse cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00308	Genotype:IFT88_KO_WT	Description=Ift88 rescue mouse cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00309	Genotype:IFT88_KO_WT	Description=Ift88 rescue mouse cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00310	Genotype:IFT88_KO_WT	Description=Ift88 rescue mouse cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00311	Genotype:IFT88_KO_WT	Description=Ift88 rescue mouse cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00312	Genotype:IFT88_KO_WT	Description=Ift88 rescue mouse cells
#COLLECTION
CO:COLLECTION_SUMMARY            	Six independent replicates of Exoc5 OE, KD, CTS-mut, and control MDCK cells were
CO:COLLECTION_SUMMARY            	grown in cell culture in 15 cm dishes. The cells were then washed in PBS,
CO:COLLECTION_SUMMARY            	scraped, and centrifuged to a pellet and snap frozen in liquid nitrogen.
CO:COLLECTION_SUMMARY            	Similarly six independent replicates of murine Ift88 KO and rescue cells were
CO:COLLECTION_SUMMARY            	grown in cell culture, washed with PBS, scraped, centrifuged to a pellet and
CO:COLLECTION_SUMMARY            	snap frozen in liquid nitrogen.
CO:SAMPLE_TYPE                   	Cultured kidney cells
#TREATMENT
TR:TREATMENT_SUMMARY             	No treatment
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Samples were thawed on ice prior to extraction. Samples were prepared using the
SP:SAMPLEPREP_SUMMARY            	automated MicroLab STAR® system from Hamilton Company. Several recovery
SP:SAMPLEPREP_SUMMARY            	standards were added prior to the first step in the extraction process for QC
SP:SAMPLEPREP_SUMMARY            	purposes. In order to dissociate small molecules bound to or trapped in
SP:SAMPLEPREP_SUMMARY            	proteins, lysate was precipitated with methanol under vigorous shaking for 2 min
SP:SAMPLEPREP_SUMMARY            	(Glen Mills GenoGrinder 2000) followed by centrifugation. The resulting extract
SP:SAMPLEPREP_SUMMARY            	was divided into multiple fractions: two for analysis by two separate reverse
SP:SAMPLEPREP_SUMMARY            	phase (RP)/UPLC-MS/MS methods with positive ion mode electrospray ionization
SP:SAMPLEPREP_SUMMARY            	(ESI), one for analysis by RP/UPLC-MS/MS with negative ion mode ESI, one for
SP:SAMPLEPREP_SUMMARY            	analysis by HILIC/UPLC-MS/MS with negative ion mode ESI, and remaining fractions
SP:SAMPLEPREP_SUMMARY            	reserved for backup. Samples were dried under warm nitrogen to remove the
SP:SAMPLEPREP_SUMMARY            	organic solvent. The sample extracts were stored sealed at -80oC if not analyzed
SP:SAMPLEPREP_SUMMARY            	immediately.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	High pH
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Waters Acquity
CH:COLUMN_NAME                   	Waters Acquity BEH C18 (100 x 2mm, 1.7um)
CH:SOLVENT_A                     	6.5 mM ammonium bicarbonate in water, pH 8
CH:SOLVENT_B                     	6.5 mM ammonium bicarbonate in 95% methanol/ 5% water
CH:FLOW_GRADIENT                 	Linear gradient from 0.5 to 70% B over 4.0 minutes, then rapid gradient to 99%B
CH:FLOW_GRADIENT                 	in 0.5 minutes.
CH:FLOW_RATE                     	0.35 mL/min
CH:COLUMN_TEMPERATURE            	65
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	Proprietary analytical software for integration and peak picking (Metabolon). Normalized raw
MS:MS_COMMENTS                   	area counts for each sample are normalized by Bradford protein concentration.
MS:MS_COMMENTS                   	Each metabolite is then rescaled to set the median equal to 1. Lastly, missing
MS:MS_COMMENTS                   	values are imputed with the minimum.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Normalized/scaled raw area counts
MS_METABOLITE_DATA_START
Samples	MUSC-00277	MUSC-00278	MUSC-00279	MUSC-00280	MUSC-00281	MUSC-00282	MUSC-00283	MUSC-00284	MUSC-00285	MUSC-00286	MUSC-00287	MUSC-00288	MUSC-00289	MUSC-00290	MUSC-00291	MUSC-00292	MUSC-00293	MUSC-00294	MUSC-00295	MUSC-00296	MUSC-00297	MUSC-00298	MUSC-00299	MUSC-00300	MUSC-00301	MUSC-00302	MUSC-00303	MUSC-00304	MUSC-00305	MUSC-00306	MUSC-00307	MUSC-00308	MUSC-00309	MUSC-00310	MUSC-00311	MUSC-00312
Factors	Genotype:EXOC5_KO	Genotype:EXOC5_KO	Genotype:EXOC5_KO	Genotype:EXOC5_KO	Genotype:EXOC5_KO	Genotype:EXOC5_KO	Genotype:EXOC5_KD	Genotype:EXOC5_KD	Genotype:EXOC5_KD	Genotype:EXOC5_KD	Genotype:EXOC5_KD	Genotype:EXOC5_KD	Genotype:EXOC5_OE	Genotype:EXOC5_OE	Genotype:EXOC5_OE	Genotype:EXOC5_OE	Genotype:EXOC5_OE	Genotype:EXOC5_OE	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:IFT88_KO	Genotype:IFT88_KO	Genotype:IFT88_KO	Genotype:IFT88_KO	Genotype:IFT88_KO	Genotype:IFT88_KO	Genotype:IFT88_KO_WT	Genotype:IFT88_KO_WT	Genotype:IFT88_KO_WT	Genotype:IFT88_KO_WT	Genotype:IFT88_KO_WT	Genotype:IFT88_KO_WT
(14 or 15)-methylpalmitate (a17:0 or i17:0)	1.2207	0.9792	0.9126	0.8106	2.8404	0.9385	0.6891	0.4173	1.3285	0.7696	0.8191	0.7735	1.3917	0.5434	1.049	1.5148	7.2022	0.8115	0.8007	1.0964	1.0273	1.0371	1.2176	1.0208	3.1972	0.9798	0.6105	1.0202	0.4877	0.9017	0.401	2.299	2.0096	0.8301	1.9101	1.2222
(16 or 17)-methylstearate (a19:0 or i19:0)	1.5239	1.3819	1.0977	0.9196	3.3739	1.1522	0.5519	0.3774	1.1116	0.6588	0.6999	0.5851	1.3567	0.6017	0.9938	1.419	5.2484	0.7454	0.8859	1.0062	1.0797	0.9545	1.0511	0.9885	2.8105	1.0177	0.72	0.9412	0.5772	0.9823	0.3848	1.8701	1.5364	0.6146	1.7364	1.1998
10-heptadecenoate (17:1n7)	1.1631	0.9301	0.9638	0.7521	2.8867	0.8974	0.7794	0.4488	1.2158	0.7511	0.8408	0.7934	1.5084	0.5118	1.1737	1.3819	8.3203	0.8655	0.9025	1.0362	1.0715	1.1644	1.172	1.088	2.5155	0.9879	0.4746	1.0121	0.5655	0.8137	0.4328	2.207	2.2841	0.8896	1.6069	1.0139
10-nonadecenoate (19:1n9)	1.2409	1.1416	1.0848	0.9041	3.2587	1.0132	0.6826	0.4175	1.0791	0.6781	0.8158	0.7322	1.2922	0.4815	0.9868	1.2372	6.4333	0.6855	0.8902	0.9811	1.0208	0.9777	1.1067	1.0229	2.8344	1.1016	0.5848	1.1121	0.6755	0.8984	0.3449	1.5809	1.4974	0.616	1.1834	0.7791
12-HHTrE																									1.7432	0.9652	0.9454	1.1397	1.1354	1.6742	0.9788	0.6877	0.9224	0.7148	1.0513	1.0212
13-HODE + 9-HODE																									1.1832	0.8069	0.5851	1.0013	0.9616	0.9747	1.1478	0.7949	1.1276	1.0576	0.9987	1.0068
16-hydroxypalmitate	1.2296	0.8543	0.971	0.9169	1.0318	1.1319	0.6195	1.0217	1.0477	0.9421	1.2739	0.785	1.0218	0.9217	0.7552	0.949	1.0418	1.0056	1.0876	0.9721	0.9944	1.1754	1.1093	0.8897												
1-arachidonoyl-GPC* (20:4)*																									2.4924	0.6673	0.6508	0.6773	0.6508	0.6508	0.6508	0.6508	1.3227	0.6508	1.476	0.6508
1-arachidonoyl-GPE (20:4n6)*																									1.8946	0.8799	0.5166	0.7861	0.6252	0.9871	0.3911	1.0129	1.7394	1.0173	2.2366	1.177
1-arachidonylglycerol (20:4)	0.7487	0.9169	0.6076	0.5051	1.7034	0.8618	0.8093	0.288	0.9059	0.7384	1.3675	1.0508	1.4945	0.3652	1.0306	1.7052	5.8298	0.8055	1.646	1.3553	1.4611	1.4563	1.1843	0.9694	3.0356	0.9424	0.6989	1.0576	0.7268	0.8729	0.4384	1.5485	1.8213	0.6593	1.9794	1.4714
1-carboxyethylisoleucine	1	0.8705	0.8705	1.0566	0.9103	1.3011	0.8705	0.8705	0.8705	0.8705	0.8705	0.8705	0.8705	0.8705	0.8705	0.8705	0.8705	0.8705	0.8705	0.8705	0.8705	0.8705	0.8705	0.8705												
1-carboxyethylleucine	1.3049	0.5564	1.1021	0.8287	0.8979	1.4274	0.5564	0.5564	0.5564	0.5564	0.5564	0.5564	0.5564	0.5564	0.5564	0.5564	0.5564	0.5564	0.5564	0.5564	0.5564	0.5564	0.5564	0.5564	1.0321	0.5809	0.9679	0.5809	1.1743	1.3291	0.8796	0.5809	0.5809	0.5809	0.5809	0.5809
1-carboxyethylphenylalanine	1.0522	0.6943	0.9899	0.8816	1.0101	1.3056	0.6943	0.6943	0.6943	0.6943	0.6943	0.6943	0.6943	0.6943	0.6943	0.6943	0.6943	0.6943	0.6943	0.6943	0.6943	0.6943	0.6943	0.6943	1.0371	0.6843	0.6951	0.4861	1.1856	1.2552	1	0.4861	0.4861	0.4861	0.4861	0.4861
1-carboxyethylvaline	0.9307	0.7888	1.3429	1.0693	0.9062	1.3974	0.7888	0.7888	0.7888	0.7888	0.7888	0.7888	0.7888	0.7888	0.7888	0.7888	0.7888	0.7888	0.7888	0.7888	0.7888	0.7888	0.7888	0.7888	0.6698	0.6667	0.6618	0.6618	1.3696	1.3302	1.6086	0.6618	0.6618	0.6618	0.6618	0.6618
1-dihomo-linolenylglycerol (20:3)	0.8226	1.1871	0.7512	0.5708	1.9334	0.8232	0.9635	0.3877	0.8374	0.7446	1.5374	1.0308	1.4634	0.4143	1.0229	1.5204	4.8044	0.788	1.7877	1.1243	1.1355	1.2119	0.9196	0.9771	3.5306	0.9885	0.6372	1.0115	0.7739	0.8645	0.5994	1.5528	1.912	0.613	1.6797	1.4526
1-docosahexaenoylglycerol (22:6)	0.7623	1.0661	0.7805	0.5974	2.1585	0.8637	0.8934	0.3731	0.8396	0.652	1.0791	0.8384	1.368	0.4143	1.066	1.7078	6.7561	0.7897	1.3243	1.2035	1.3286	1.3172	1.1532	0.934	3.1474	0.9738	0.6412	1.09	0.6766	0.7938	0.3566	1.3247	1.4718	0.5078	1.3462	1.0262
1-eicosapentaenoylglycerol (20:5)*	0.5937	1.1689	0.7516	0.6241	2.5413	0.8982	0.264	0.264	0.9314	1.0124	0.79	0.7838	0.264	0.264	0.9876	1.2062	4.9655	0.264	1.3806	1.5662	1.9957	1.9547	1.3532	0.8196	3.636	0.9419	0.6445	1	0.5961	0.8499	0.5961	2.1406	1.9892	0.8984	2.2129	1.6345
1-heptadecenoylglycerol (17:1)*	0.8479	1.389	1.0028	0.8067	2.5193	0.8893	1.0089	0.5315	1.1003	0.8324	1.484	0.9525	1.3701	0.4751	0.9211	1.5185	4.7588	0.7659	1.4518	0.9972	1.0029	0.9959	1.0878	0.9447	3.2466	0.9858	0.7826	1.0142	0.7209	0.9638	0.7947	2.32	2.9413	0.9677	2.5207	1.9781
1-linolenoylglycerol (18:3)	1.0057	1.2253	1.0364	0.8352	3.3523	0.2494	0.8414	0.2494	1.0293	0.8022	0.7838	0.5971	1.75	0.2494	0.8712	1.7641	6.3655	0.2494	0.2494	0.9602	1.1309	0.2494	0.2494	0.9943												
1-linoleoylglycerol (18:2)	0.9058	1.2549	0.9154	0.7499	2.4538	0.9064	0.9423	0.4817	1.0072	0.8669	1.2321	0.9375	1.416	0.482	1.0269	1.4224	5.0648	0.7266	1.3124	0.9928	1.0953	1.0864	1.0452	0.8489	2.3907	0.9992	0.6374	1.0008	0.6439	0.8173	0.369	2.0932	2.3854	0.8758	2.3514	1.6306
1-linoleoyl-GPI* (18:2)*	1.0062	0.4784	0.4784	0.4784	0.4784	0.5385	0.7694	0.4784	1.9671	0.7579	1	0.6837	1.2657	0.7697	1.1378	1.7607	6.2497	0.4784	0.4784	1.1159	0.711	0.4784	0.6466	1.0015	1.8183	0.3341	0.6383	0.8007	0.1824	1	0.1824	1.505	1.7732	1.0658	3.9669	0.946
1-margaroylglycerol (17:0)	0.79	1.244	1.3576	0.6323	2.702	0.707	0.9962	0.4445	0.9544	0.6276	1.7904	1.0038	1.6528	0.345	1.016	0.7759	2.8002	0.7054	1.4123	0.5542	0.6143	1.1113	1.1858	1.1054												
1-meadoylglycerol (20:3n9)*																									2.5013	1.0267	0.4323	0.9733	0.8551	0.7083	0.8588	1.1371	2.5473	0.8186	1.7697	1.323
1-myristoylglycerol (14:0)	0.8117	1.0782	0.9692	0.8089	2.3776	0.7562	0.8908	0.6351	1.1378	0.8405	1.1671	1.0089	1.327	0.442	1.0456	1.244	4.4799	0.8694	0.9911	0.912	1.0113	0.8724	1.0185	1.0668	2.5539	0.9623	0.5327	0.8768	0.5781	0.794	0.6049	2.3446	2.4428	1.0377	2.2476	1.6915
1-oleoylglycerol (18:1)	0.3536	0.4474	1.0031	0.3431	1.0126	0.3285	1.0738	0.4366	0.429	0.3533	2.1793	1.1323	2.0736	0.1915	1.3559	0.5002	2.0938	0.9969	2.0388	0.4048	0.4049	1.8281	1.6361	1.2169	0.977	1.582	0.2019	0.9791	1.0944	0.3874	1.4121	0.7982	4.665	1.3756	1.0209	0.5331
1-palmitoleoylglycerol (16:1)*	0.7447	1.0971	0.929	0.7173	2.4581	0.7716	0.9949	0.6127	1.0933	0.8699	1.2861	0.9441	1.1606	0.4097	0.9359	1.1242	4.7888	0.6978	1.1576	1.0051	1.0503	1.0471	1.0205	0.9948	0.7845	0.0428	0.1863	0.0428	0.0428	0.0428	0.6162	2.0799	2.4847	1	2.4758	1.7536
1-palmitoylglycerol (16:0)	0.7838	0.9295	1.0383	0.7085	2.0819	0.8099	0.9884	0.5548	0.9027	0.7655	1.8217	1.0177	1.6184	0.4249	1.1004	1.3723	3.6026	0.8261	1.3662	0.7568	0.7975	1.1212	1.1545	1.0116	2.1999	0.9671	0.4751	0.945	0.6863	0.6788	0.9499	1.736	2.7066	1.0329	1.8845	1.368
1-palmitoyl-GPG (16:0)*	1.3518	0.682	0.739	0.6887	1.5202	0.9394	1.0009	0.682	2.5027	1.0269	0.682	0.7458	0.8545	0.682	0.7962	0.682	3.8104	0.682	0.9424	1.4895	1.2388	1.1719	0.9991	0.682	1.9484	0.688	0.4874	0.7483	0.4693	0.8311	0.4242	2.2673	2.7105	1.1689	2.8328	2.0555
1-palmitoyl-GPI* (16:0)	0.7238	0.349	0.3997	0.2615	0.7896	0.4635	0.6098	0.4558	1.7373	0.8921	1.1312	0.8242	1.1611	0.6021	1.1079	1.2085	6.1237	1.1138	0.5599	1.5736	1.4389	2.1903	1.2512	1.1846	2.0568	1.0182	0.5692	0.7314	0.4569	1.0806	0.3282	1.6492	1.9623	0.8801	1.8991	0.9818
1-palmitoyl-GPS (16:0)*																									1.7248	0.2752	0.2752	0.2752	0.2752	0.6974	0.2752	1.3026	1.7225	0.5545	1.7098	0.5805
1-pentadecanoylglycerol (15:0)	1.205	1.4768	1.2566	0.9833	3.4405	1.1063	0.9777	0.6287	1.4649	0.926	1.2354	0.999	1.3346	0.509	1.001	1.3944	5.2472	0.6901	1.0927	0.9383	0.9972	0.7948	0.9927	0.9744	2.7478	1.0364	0.7361	0.9636	0.5676	0.7386	0.356	1.9782	2.0707	0.7106	2.6048	1.722
1-stearoyl-GPG (18:0)	0.9643	0.37	0.37	0.5569	0.982	0.7494	0.457	0.4312	1.7658	0.6847	0.37	0.7139	1.3127	0.37	0.7588	1.1269	6.6081	1.018	0.37	1.5498	1.3768	1.9877	1.415	1.1096	2.9298	0.9447	0.699	1.0383	0.6188	1.1495	0.6188	1	1.6471	0.6663	1.5626	0.8635
2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)*	3.4777	2.572	3.2379	2.8997	2.5017	3.8429	0.986	0.9415	0.8058	0.8846	0.871	0.6671	1.5604	1.224	0.9608	0.9128	0.7103	1.1004	1.0831	0.8459	0.7773	1.1055	1.014	0.9164												
2,3-diphosphoglycerate	0.5926	0.5926	0.5926	0.5926	0.5926	0.5926	0.9374	1.4589	0.9632	1.118	1.7109	1.3358	1.4638	0.6073	0.9648	0.825	0.9088	1.1965	0.5944	0.8723	1.1519	1.0352	0.5926	1.0565												
2,4-di-tert-butylphenol	1.3903	0.965	1.245	0.795	2.9099	1.192	0.8164	0.465	1.0373	0.9023	1.035	1.0447	1.9057	0.57	1.1836	1.1753	4.5821	0.7918	0.5648	0.8284	0.5843	1.711	0.8253	0.8157	3.0542	1.3333	0.5588	1.1532	0.6716	0.8468	0.2409	1.4893	1.7271	0.7976	1.3911	0.6732
2'-AMP																									0.7926	0.4436	0.5311	0.4436	0.5109	0.6752	2.3028	1.9339	1.368	1	1.7135	1.1359
2-arachidonoylglycerol (20:4)	0.9091	1.219	0.9186	0.6796	2.6526	1.0213	0.8987	0.438	0.9623	0.8705	1.1313	0.9377	1.381	0.6155	0.9787	1.4458	6.4533	0.8567	1.3148	1.2689	1.4673	1.1609	1.0769	0.9241	3.4419	0.9607	0.6772	1.0393	0.6396	0.8857	0.3564	1.5779	1.5306	0.5322	1.5256	1.1282
2'-deoxyadenosine 3'-monophosphate																									1.4281	0.5582	0.8951	0.5996	0.6151	1.1576	0.5582	0.5582	0.5582	0.5582	2.4772	1.1049
2'-deoxyguanosine	0.9353	0.8133	1.0647	1.2163	0.7839	1.3524	0.7839	0.7839	0.7839	0.7839	0.7839	0.7839	0.7839	0.7839	0.7839	0.7839	0.7839	0.7839	0.7839	0.7839	0.7839	0.7839	0.7839	0.7839	1.844	0.5894	1	0.5894	0.9668	1.5846	0.7187	0.5894	0.7589	0.5894	4.4293	2.3647
2'-deoxyinosine	2.821	2.6334	3.4949	2.9053	2.7443	4.0499	1.0128	1.7105	0.7681	1.3244	1.0135	0.7643	1.4493	1.3512	0.7858	0.7575	0.5647	0.9872	0.7015	0.4616	0.4697	0.647	0.7196	0.5212	1.6749	0.6602	1.0146	0.6625	0.9854	1.4066	1.0554	0.6982	0.9046	0.8469	3.4824	2.7237
2'-deoxyuridine	1.052	0.7758	1.6463	0.948	0.8544	1.6235	0.7758	0.7758	0.7758	0.7758	0.7758	0.7758	0.7758	0.7758	0.7758	0.7758	0.7758	0.7758	0.7758	0.7758	0.7758	0.7758	0.7758	0.7758	1.2936	0.9536	0.9136	1.0464	1.1209	1.5967	0.77	0.6079	0.5873	0.586	1.1689	1.2633
2-docosahexaenoylglycerol (22:6)*	1.0052	1.1738	0.8392	0.6714	2.7006	0.9948	0.7199	0.3731	1.0521	0.7845	1.0108	0.6667	1.3689	0.6253	1.0449	1.762	7.4652	0.712	1.2021	1.1769	1.5538	0.9626	0.9463	0.9151	3.7426	1.1209	0.7384	1.2362	0.7005	0.9127	0.3356	1.5238	1.4409	0.4492	1.0873	0.8524
2-eicosapentaenoylglycerol (20:5)*																									4.1051	0.9627	0.7964	1	0.6884	0.9967	0.4892	2.3106	1.9082	0.4892	1.8363	1.4609
2-heptadecenoylglycerol (17:1)*																									3.2293	0.9705	0.6361	1.0295	0.5547	0.7673	0.5464	2.1902	2.1424	0.7815	1.8685	1.5889
2-hydroxyarachidate*	1.4225	0.8084	0.7526	0.508	2.4917	0.7921	0.4991	0.2538	0.5324	0.8072	0.6757	0.4233	1.332	0.9824	1.7865	2.0751	6.7282	1.2316	1.0176	0.8342	1.0269	1.3318	1.1474	1.3202												
2-hydroxybehenate	1.2341	1.0172	1.0253	0.9128	2.043	0.9687	0.5381	0.3137	0.6385	0.7143	0.7194	0.8389	2.0032	0.6488	1.4195	1.5981	6.6709	1.1673	0.6988	1.0128	1.0148	0.9741	0.9872	1.0626												
2-hydroxyoleate	1.8068	1.1687	1.2163	0.7723	2.5985	1.5176	0.9599	0.472	0.9854	0.7743	0.7502	0.6388	1.3047	0.472	1	0.544	4.6493	0.8121	1.4336	0.9769	0.9901	1.0573	1.1171	1.1866												
2-hydroxypalmitate	1.4753	0.993	1.0515	0.7704	1.6018	0.9168	1.0377	0.65	0.8239	0.8608	1.007	0.8116	1.9509	0.6101	1.3307	1.4166	4.6554	0.9866	1.2174	0.7927	0.9596	0.9591	1.0731	1.0139	2.3595	1.0063	0.7575	0.9937	0.6479	0.9155	0.5806	1.8295	1.7993	0.835	1.9072	1.3113
2-hydroxystearate	1.5039	0.8488	1.1924	0.5438	1.7895	1.4035	1.0347	0.5084	0.968	0.7058	0.7469	0.6246	1.032	0.499	0.9102	1.2173	5.331	0.6432	1.383	0.9224	0.844	1.4008	1.1825	1.5925	2.1036	1.3461	0.9807	1.1623	0.5252	1.0057	0.4735	1.4047	0.9943	0.5009	1.0968	0.8107
2-linoleoylglycerol (18:2)	0.9546	1.29	1.0278	0.8243	2.9549	1.0716	0.8978	0.4398	1.1361	0.9594	1.1348	0.8302	1.3246	0.5403	0.9808	1.5376	5.9645	0.7006	1.0685	1.0192	1.091	0.8493	0.9262	0.8873	3.1419	0.9712	0.6135	1.0288	0.6225	0.8526	0.5322	2.1405	2.1102	0.7361	1.9202	1.4867
2-methylcitrate/homocitrate	1.814	1.4181	1.5532	1.9258	1.8243	2.0133	0.5378	0.534	0.6028	0.5745	0.6442	0.5765	1.4978	1.2136	0.8354	1.0174	0.8895	1.0493	0.9482	1.0397	0.9214	0.9501	0.9826	1.2256	1.0296	0.5479	0.7272	0.4703	0.647	0.767	1.2714	0.9704	1.0348	1.0528	1.2737	1.3686
2-myristoylglycerol (14:0)	1.101	1.2702	1.0876	1.0158	3.2	1.0173	0.8877	0.5229	1.2123	0.9966	1.074	0.9239	1.136	0.5426	0.9225	1.1781	4.9199	0.6923	0.8199	0.875	1.0034	0.6847	0.8586	0.9134	3.4236	0.9902	0.6193	1.0098	0.5893	0.851	0.5093	2.7868	2.2151	0.8019	2.0001	1.5958
2-oleoylglycerol (18:1)	0.9524	1.3719	1.132	0.8367	2.9349	0.9156	0.9739	0.4577	1.006	0.9142	1.6611	0.9276	1.7534	0.4801	1.0935	1.5578	5.1651	0.7159	1.6556	0.9042	0.9503	1.1486	1.1958	0.994	2.8205	1.0123	0.4844	0.9877	0.7117	0.7341	0.8532	1.8422	2.7141	0.8126	1.8549	1.3825
2'-O-methyluridine	1.4862	1	1.2633	1.3468	1.2179	1.5852	0.5036	0.5036	0.5036	0.5036	0.5036	0.5036	0.5036	0.5036	0.5769	0.5036	0.5036	0.5036	0.6805	0.5036	0.5036	0.5971	0.7586	0.5036												
2-palmitoleoylglycerol (16:1)*	1.0018	1.2738	1.0606	0.9082	3.2855	1.0137	0.96	0.4813	1.247	1.0682	1.1307	0.9474	1.2129	0.4541	0.8305	1.2879	4.9332	0.5207	0.9964	0.9982	1.1418	0.8045	0.9682	0.8733	2.3452	1.2848	0.4462	0.6467	0.2875	0.3068	0.4065	2.4119	2.0045	0.7152	1.882	1.5504
2-palmitoleoyl-GPC* (16:1)*	1.6604	0.2122	0.6779	0.2122	1.3029	0.2122	0.2122	0.2122	1.5431	0.6443	0.2122	0.609	1.9019	0.2122	1.5262	1.2863	6.307	0.6292	0.5886	1	0.5591	1.8667	0.2122	0.8335												
2-palmitoylglycerol (16:0)	1.1305	1.3146	1.1588	1.0611	3.2539	0.9162	0.8288	0.5261	1.0875	1.0511	1.5162	0.8443	1.4155	0.466	0.9489	1.3881	4.3878	0.6048	1.1529	0.7246	0.7789	0.706	0.9348	0.9292	3.2599	0.9624	0.6718	1.0376	0.653	0.8387	0.7708	2.5594	2.5806	0.8211	1.9754	1.727
2-palmitoyl-GPC* (16:0)*	1.3253	0.6136	0.6484	0.5589	2.0152	0.7491	0.7215	0.4701	1.018	0.8828	0.8595	0.8427	1.541	0.6778	1.1151	1.2768	5.962	1.0377	0.5511	1.5577	1.3391	1.5223	1.1617	0.982	2.7847	1.1046	0.6602	1.0266	0.5979	0.9734	0.2844	1.3373	1.8806	0.7243	2.2902	0.8826
2-stearoyl-GPE (18:0)*	1.5984	0.5125	0.9543	0.95	3.8751	0.8794	0.6434	0.6119	2.8051	0.9258	0.8583	0.8234	1.2733	0.5544	1.0457	0.9134	5.8845	1.126	0.4086	2.0634	1.3608	1.8036	1.4463	1.559	3.2307	1.3518	0.6417	1.017	0.6302	1.5114	0.1474	0.983	1.3757	0.5883	1.8582	0.6251
3-(4-hydroxyphenyl)lactate (HPLA)	1.7915	1.467	1.2691	1.5343	1.8042	2.2448	0.4332	0.6618	0.5316	0.2884	0.7309	0.3107	2.9955	2.6632	2.0103	2.0101	1.8057	2.2237	0.4059	0.3699	0.3537	0.3563	0.47	0.373	1.3367	1.1394	1.0919	1.2429	1.1748	1.2534	0.9081	0.8014	0.7979	0.6816	0.8563	0.8799
3'-AMP																									0.8682	0.7622	0.944	0.9191	0.8621	1.0467	1.1336	1.2063	1.0363	1.0095	0.9905	1.0534
3'-dephospho-acetyl-CoA	3.0777	1.3217	1.0088	0.6555	0.7866	1.233	0.2443	0.2443	0.2443	0.2443	0.2443	0.2443	0.2443	0.2443	0.2443	0.2443	0.2443	0.2443	0.9912	0.5423	0.2443	1.046	1.1505	0.9157												
3'-dephosphocoenzyme A	1.3017	1.1013	1.6468	1.3385	1.1008	1.4824	0.7984	1.3139	0.7424	0.9513	1.4836	1.0256	0.9525	0.8223	0.6537	0.6169	0.4907	0.81	0.8439	1.1876	0.9744	1.2173	0.9213	1.2214	1.061	0.7132	0.9692	0.8905	1.196	1.0308	0.7592	0.7132	0.7191	0.7132	1.0914	1.0312
3-hydroxy-2-ethylpropionate	2.1638	1.5406	1.9156	2.4131	1.8254	3.2385	0.5691	0.9651	0.6539	0.4514	0.8484	0.4514	0.4514	1.2128	0.4514	0.4514	0.5202	0.8396	0.4514	1.1966	0.4514	0.7361	0.452	1.0349												
3-hydroxyhexanoate	2.2905	2.0148	1.4671	1.9564	1.2786	1.6845	0.7547	1.1541	0.7903	1.0186	0.6527	0.7066	1.6525	1.3662	1.137	0.9814	0.6335	0.9193	0.4272	0.3702	0.3702	0.6968	0.6993	0.3702												
3-hydroxylaurate	0.7198	0.6575	0.756	0.6575	0.6575	0.7403	0.8952	0.6575	1.2801	0.6575	1.6236	1.0708	1	1.5575	0.6575	1.1201	1.5898	0.6575	0.6575	0.6575	0.6575	0.6575	0.6575	0.8486	0.7504	0.7504	0.9374	0.8433	0.7867	0.9235	1.4709	1.3953	1.6552	1	1.5444	1.2098
3-hydroxyoctanoate																									0.636	0.636	0.636	0.636	0.636	0.636	0.636	0.636	1.364	0.636	0.636	0.636
3-hydroxystearate	1.2326	0.4264	0.4264	0.6458	0.4264	0.9927	0.9684	0.5053	1.6304	0.8786	0.818	1.1726	2.0926	1.0073	2.073	1.1485	3.8071	0.4264	0.5983	1.0268	0.7015	0.6435	1.1264	0.4264												
3-methyl-2-oxovalerate	1.1118	0.7708	0.6776	0.677	0.8354	1.1693	1.1206	0.9958	1.1191	1.7721	1.2037	0.9066	6.1931	1.7527	1.0031	0.8343	0.7574	0.677	1.059	0.8048	0.677	0.677	0.677	0.9969	1.4452	1.2458	1.2064	1.3413	1.2001	1.147	0.7942	0.4943	0.853	0.6735	0.4583	0.4645
4-chlorobenzoic acid																									0.9321	0.7315	0.8822	0.7643	0.7337	0.9557	1.2585	1.1086	1.0443	1.1295	1.3059	1.2756
4-hydroxyphenylacetate	1.4051	1.0203	1.4773	1.5864	1.3854	2.1474	1.6606	1.6103	0.6234	0.6202	0.5341	0.5341	1	0.9256	0.5341	0.7269	0.5341	0.5341	0.5341	0.5341	0.6971	0.7201	0.5341	0.7365												
4-hydroxyphenylpyruvate																									1.056	0.8512	0.8318	1.3396	0.8872	0.927	1.1721	1.0103	1.405	0.9023	0.9897	1.3904
4-methyl-2-oxopentanoate	0.8635	0.7558	0.5721	0.4967	0.5496	0.9829	1.2226	1.774	0.9551	1.2465	1.0112	3.1971	1.3592	3.7747	1.2102	0.8924	0.8297	0.4967	0.8899	0.4967	0.4967	1	3.1587	2.6274	1.4683	1.3542	1.295	1.5237	1.3566	1.3299	0.705	0.5435	0.6651	0.4023	0.4839	0.5331
4-methylcatechol sulfate																									0.9455	0.6681	0.9499	1.0229	0.9771	0.8883	0.9087	1.2868	1.0377	1.0415	1.2095	1.4003
5-dodecenoate (12:1n7)																									1.1391	0.3582	0.5426	0.4454	0.3582	0.9784	1.5058	1.0468	0.8009	1.3541	2.0892	1
5-methyltetrahydrofolate (5MeTHF)																									1.3238	1.0696	1.0894	0.7405	1.0677	1.542	0.9629	1.0371	0.8543	0.7253	0.8898	0.891
5-methyluridine (ribothymidine)																									1.4741	1.0966	0.8152	0.3406	1	1.6132	0.522	0.3406	0.3406	0.3406	0.3406	0.3406
5-oxoproline	4.2107	1.9391	3.4493	3.8208	3.0776	4.1581	0.8242	0.6692	0.6866	0.5903	0.8377	0.605	1.8825	1.5694	1.3658	1.231	1.0073	1.4521	0.8909	0.9142	0.7456	0.9927	0.9546	0.9402	0.9057	0.8685	0.7912	0.8463	0.9251	0.8978	1.4666	1.1915	1.2505	1.1388	1.0749	1.1483
acetyl-CoA	4.9097	2.3161	2.3737	1.7658	1.7113	2.9078	0.4784	0.4701	0.4145	0.5549	0.2533	0.2889	0.9208	1.1253	0.6663	0.6556	0.5616	0.9611	1.8971	1.0389	0.7845	1.5058	1.6338	1.2413	1.0675	0.7313	0.9648	1.0401	0.9742	1.0258	0.7313	0.7313	0.7313	0.7313	0.7313	0.7313
aconitate [cis or trans]	1.2742	1.0875	0.8515	0.6922	0.7623	1.2807	0.5756	0.4209	0.5098	0.6172	0.5037	0.414	1.5462	1.5599	1.133	1.1791	1.1491	1.4775	1.1881	1.0014	0.8598	1.0581	0.9986	0.9139	0.6918	0.508	0.6043	0.7333	0.6705	0.7744	1.4774	1.313	1.6675	1.5809	1.2256	1.3767
adenosine 3',5'-cyclic monophosphate (cAMP)	1.5165	0.9623	1.3525	1.0664	1.1806	1.3328	0.8993	0.861	0.9566	0.9504	1.1192	0.9014	1.3992	1.0376	0.8017	0.9624	0.729	1.1448	0.8115	0.8554	1.0749	1.1183	1.1361	0.9422	1.1669	1	1.4722	1.0598	1.2992	1.3517	0.6211	0.6211	0.9845	0.681	0.9299	0.7604
adenylosuccinate	3.1706	2.2073	2.4801	2.7564	3.3983	4.4633	1.1506	0.6586	0.865	1.1685	0.9746	0.4667	1.3325	1.7559	1.1425	0.8872	0.5442	0.4667	0.9757	0.8955	0.5819	1	0.806	0.9497	1.0309	1.2325	0.9691	1.5459	1.2014	0.8872	1.4859	0.8008	1.2714	0.8637	0.3377	0.4998
adrenate (22:4n6)	1.1894	0.7489	0.6147	0.5076	1.6204	0.7686	0.4274	0.3529	0.9964	0.5006	0.6789	0.5367	1.299	0.3407	1.2587	1.4854	9.7813	0.881	1.0102	1.0036	1.0549	1.3805	1.2171	1.1749	2.6988	1.3715	0.473	1.0784	0.7959	0.9216	0.2817	2.2905	2.1828	0.8529	1.6305	0.8983
arachidate (20:0)	0.9803	0.9945	0.9731	0.7587	2.4379	0.9312	0.8604	0.4873	1.1904	0.9698	1.0832	0.9141	1.7964	0.6626	1.2112	1.6682	6.5631	0.9257	1.1362	1.0055	1.0221	0.9789	1.0893	1.0725	2.2411	0.9697	0.5778	1.0303	0.6323	0.81	0.5385	1.9667	2.1977	0.8574	1.8887	1.322
azelate (C9-DC)																									0.8115	0.6187	0.8416	0.7375	0.5476	1.088	1.176	1.1629	1.1586	0.912	1.8179	1.8285
behenate (22:0)*																									2.3044	1.4908	0.5483	1.0143	0.983	0.7732	0.8706	1.6705	3.1454	0.9158	1.3191	0.9857
benzoate	0.963	0.7564	0.6456	0.6304	0.5378	0.6792	0.8123	1.2036	1.2838	1.2524	1.106	1.7125	1.105	1.1242	1.7069	1.1144	1.037	1.3152	0.5523	0.8474	0.9237	0.8996	1.1238	0.8923												
beta-citrylglutamate	4.111	2.9133	3.8838	3.6732	3.4962	4.3815	1.0032	0.965	0.8115	1.0964	1.0136	0.7424	1.4251	1.3649	0.9968	1.0504	0.7303	0.9678	0.9761	0.7769	0.7737	0.8705	0.9793	0.8095												
beta-hydroxyisovalerate	2.8067	1.4734	1.9502	1.5428	1.3819	2.305	1.2862	1.8569	0.9832	0.8193	1.1165	0.734	1.3729	1.1546	1.0168	0.9486	0.6768	0.8822	0.4376	0.4972	0.4423	0.501	0.4894	0.7007	1.2252	0.7737	1.0948	0.5341	0.6163	0.8269	1.0182	0.9818	1.0424	1.2002	1.1637	0.7645
biopterin	1.2066	0.9403	1.2864	0.9435	1.0553	1.2388	0.6466	0.7678	0.5451	0.6806	0.8946	0.6	2.5575	1.6858	1.84	1.7766	1.3824	2.4223	0.8852	0.8285	0.9796	1.0439	0.9974	1.0026												
caproate (6:0)	1.3219	0.4885	0.4156	0.5324	0.7062	0.8027	0.8546	0.4156	1.0032	3.749	1.6128	0.4156	0.4156	1.8446	0.4156	1.1048	1.5443	2.3585	0.6061	2.9937	0.907	0.9968	0.4156	0.4156	1.2375	0.8266	0.7931	0.6604	0.5681	1.3215	1.0314	1.0913	1.1885	1.1425	0.7024	0.9686
caprylate (8:0)	0.9871	0.8366	0.5699	0.874	0.6055	1.2948	1.4248	0.971	1.0129	1.5852	0.9697	0.7871	2.2904	1.5839	0.9609	1.955	1.4127	1.857	1.5009	1.5192	1.5341	0.6927	0.5101	0.8414												
catechol sulfate																									1.1132	0.7474	0.7702	1.2222	1	0.7474	0.7474	0.7474	0.7474	1.5516	0.7474	0.9471
citrate	1.2432	0.9835	0.6723	0.438	0.6236	1.1782	0.5559	0.3779	0.4843	0.606	0.5029	0.3972	1.5537	1.7554	1.1538	1.2087	1.2554	1.7067	1.2339	1.0165	0.8035	1.1844	1.0805	0.924	0.6664	0.4764	0.5971	0.7295	0.6071	0.8028	1.2597	1.1972	1.4053	1.3388	1.2282	1.4006
CoA	1.8943	1.3509	2.4467	1.9794	1.7579	2.3551	0.8225	0.8409	0.6482	0.8301	0.9235	0.714	1.2701	1.1349	0.8435	0.7692	0.6575	0.7924	1.0572	0.9931	1.0069	1.045	1.0515	0.9744	1.5332	1.2566	1.3257	1.2764	1.5741	1.5225	0.724	0.4773	0.5514	0.5302	0.7434	0.4966
cysteine sulfinic acid	2.0492	1.4373	1.1961	1.6671	1.4163	1.6487	0.8221	0.7449	0.9303	1.0762	0.6773	0.4972	1.4354	1.4305	0.9661	1.4096	1.0339	1.0464	0.841	0.827	0.8527	0.7387	0.7818	0.7028												
dexamethasone																									2.3889	1.1479	0.9825	1.0175	0.8103	0.8534	1.6257	1.0389	1.0436	0.7777	0.8976	0.9088
dihomolinoleate (20:2n6)	1.2082	0.9983	0.9269	0.7588	2.8871	0.9308	0.6088	0.3421	0.9732	0.5862	0.7289	0.6608	1.2284	0.5455	1.1552	1.6419	11.0819	0.832	1.0017	1.5869	1.7625	1.8808	1.4983	1.2088	2.691	1.0241	0.5167	1.0205	0.623	0.8489	0.3987	1.8937	1.7815	0.7237	1.4346	0.9795
dihomolinolenate (20:3n3 or 3n6)	1.0995	0.7471	0.7706	0.5514	2.4588	0.8081	0.6044	0.3087	0.8298	0.6076	0.7172	0.6708	1.8578	0.5092	1.9316	1.7402	20.1776	1.2502	0.9005	1.4529	1.5242	2.4542	1.6924	1.3156	3.5543	0.7759	0.5447	1.0726	0.3566	0.9274	0.2726	3.2124	1.8205	0.6882	2.3286	1.1755
docosadienoate (22:2n6)	1.8161	1.7853	1.419	1.2577	4.0611	1.4231	0.7051	0.4101	1.0068	0.7319	0.8497	0.7145	0.9342	0.3556	0.6503	0.9675	3.9041	0.4842	1.1579	0.9932	1.11	0.9704	1.0934	1.0207	2.74	0.9854	0.5684	1.0146	0.6336	0.9051	0.5312	2.5523	2.1445	0.8166	1.854	1.3098
docosahexaenoate (DHA; 22:6n3)	1.7783	1.4275	1.606	1.2154	5.0359	1.6483	0.9105	0.4502	1.1151	0.8572	0.9101	0.9973	1.1984	0.375	1	1.0921	8.4824	0.5804	0.827	0.7895	0.7998	0.811	1	1.0237	3.1855	1.1636	0.4738	1.2706	0.6518	0.8007	0.3172	2.0709	2.2648	0.6965	1.4076	0.8364
docosapentaenoate (DPA; 22:5n3)	1.5584	1.2054	1.3412	0.9532	4.0957	1.3504	0.7299	0.3718	1.0363	0.6819	0.781	0.7742	1.631	0.5513	1.3882	1.6817	11.1721	0.9172	0.8332	0.9445	0.9718	1.0062	1.0758	0.9938	2.9465	1.1462	0.4976	1.2016	0.6626	0.8538	0.2927	1.7234	1.9423	0.6491	1.3008	0.7614
docosatrienoate (22:3n6)*	1.4126	1.203	1.0828	0.7324	3.306	1.0661	0.5046	0.3033	0.9304	0.6036	0.6798	0.6119	1.1586	0.4646	0.9365	1.5409	10.1343	0.6597	0.9983	1.0017	1.2171	1.0684	1.0708	0.9379	3.0272	0.9959	0.5079	1.0041	0.6085	0.7913	0.4331	2.3189	2.4183	0.7981	1.9084	1.2011
dodecadienoate (12:2)*																									0.8813	0.8813	0.8813	0.8813	0.8813	0.8813	0.8813	1.1187	0.8813	0.8813	0.8813	0.8813
eicosapentaenoate (EPA; 20:5n3)	0.7917	0.6031	0.6357	0.4735	1.8323	0.6506	0.7898	0.4274	0.8885	0.7905	0.8544	0.7096	1.8078	0.9386	2.0199	2.5071	22.4571	1.4947	1.0614	3.0468	3.1316	4.188	2.1105	1.6046	2.7803	1.0126	0.4383	1.0401	0.5329	0.8009	0.4624	2.4171	2.8614	0.8726	1.5333	0.9874
eicosenoate (20:1n9 or 1n11)	1.2307	1.1054	1.0784	0.8845	2.9877	0.9531	0.7142	0.4447	1.1057	0.7745	0.8495	0.7481	1.2085	0.4578	0.9089	1.1923	5.5103	0.6465	0.9555	0.9877	1.0586	1.0123	1.1347	1.0672	2.6155	1.0225	0.5464	0.9775	0.5926	0.8271	0.4149	1.8652	1.8749	0.6833	1.6	1.0908
erucate (22:1n9)	1.2288	1.3293	1.1051	0.9352	2.8956	1.0822	0.7952	0.4542	1.0789	0.7891	1.0095	0.8106	1.301	0.4393	0.8581	1.2325	4.6682	0.5973	1.242	0.9301	0.9905	0.9152	1.083	0.9819	2.5314	0.9797	0.5474	1.0203	0.6355	0.8095	0.479	1.8791	1.9654	0.6624	1.4682	1.062
FAD	1.229	0.8446	1.0989	0.9255	0.9189	1.1505	0.8851	1.0298	0.908	1.029	1.2932	1.0249	1.3809	1.3401	1.0491	1.0902	0.9584	1.2211	0.8481	0.9201	0.9751	0.9552	0.8289	0.8791	0.9589	0.7963	0.8502	0.8785	0.7864	1.0281	1.0874	0.9719	1.0468	1.0772	1.2027	1.2147
gamma-glutamyltryptophan	1.2591	0.6668	0.9934	1.113	0.9955	1.0045	0.6668	0.6668	0.6668	0.6668	0.6668	0.6668	0.6668	0.6668	0.6668	0.6668	0.6668	0.6668	0.6668	0.6668	0.6668	0.6668	0.6668	0.6668												
glycerol	0.838	0.405	0.2628	0.1773	0.2991	0.569	1.1968	1.7623	0.9453	1.1155	1.2259	1.6311	1.3535	0.9359	0.9707	1.0922	1.0542	1.3729	0.9543	1.3764	0.9369	1.0293	0.9297	2.1373	0.9132	0.5622	0.3986	0.672	0.3993	0.5439	1.3771	2.0095	1.6417	1.8448	1.0868	1.3107
glycochenodeoxycholate																									1.2522	0.8093	0.7537	1.0398	0.7758	0.9602	0.7521	1.2314	0.5037	1.2691	1.3124	1.1333
guanosine	2.8707	2.5921	2.9244	2.5657	2.325	2.9992	0.8685	1.3551	0.755	1.0571	0.9429	0.7115	1.7653	1.4715	0.905	1.1162	0.8539	1.2926	0.8718	0.7214	0.635	0.693	0.6409	0.6148	1.312	0.6842	0.8539	0.4527	0.7993	1.0519	1.0778	0.978	1.022	0.8353	3.4155	2.5467
heneicosapentaenoate (21:5n3)	1	0.8536	0.6148	0.6445	3.1972	0.5929	0.5929	0.5929	0.5929	0.5929	0.5929	0.5929	0.5929	0.5929	1.0397	1.3788	12.068	0.5929	0.5929	1.0896	1.0758	0.9321	0.7489	0.5929	3.0801	0.6407	0.4534	0.8184	0.4534	0.7305	0.4534	1.8067	1.1816	0.4534	1.1818	0.4534
HEPES																									1.0584	0.7675	0.9391	0.8924	0.9665	1.0798	1.0442	0.9356	1.0335	0.8563	1.1344	1.1978
heptanoate (7:0)	0.7566	0.3336	0.5873	0.3336	0.8148	0.9499	1.2641	1.4167	1.1221	1.0241	1.1069	0.3336	0.3336	1.7628	1.3861	1.7728	1.7795	0.6301	0.7197	0.3336	0.9759	0.3336	0.3336	0.7743	1.4037	0.5423	0.9245	0.7	0.9414	1.1363	1.1273	1.4544	1	0.7046	0.5423	1.4724
hexadecadienoate (16:2n6)	1.2139	0.9764	1.0137	0.8891	2.7855	0.9769	0.8507	0.7466	1.3224	0.869	1.0424	0.9863	1.078	0.5203	0.6763	0.8837	3.5366	0.652	0.9681	1.0968	1.0672	1.0719	1.2027	1.1495												
hexadecanedioate (C16)	1.4031	0.7228	1.2795	0.8203	0.9201	1.0184	0.6335	0.6335	1.3824	0.6335	1.35	0.6335	0.6335	0.6335	0.6335	0.6335	0.6335	0.6335	0.6335	0.9816	1.2579	0.7627	0.6668	1.1947												
hippurate	1.0011	0.8704	1.0775	0.7265	0.9338	1.3023	0.9816	1.3681	1.4035	0.7447	1.4924	0.9256	0.9474	0.8667	0.9596	0.9989	0.8943	1.2634	0.989	1.6245	1.4594	1.6288	1.4129	1.4319	0.9109	0.6481	0.7849	1.0028	0.8814	0.892	0.9972	1.1147	1.047	1.0605	1.1831	1.2307
histidine	1.9499	1.3218	1.2632	1.3065	1.406	1.4711	0.7226	1.0337	0.3681	0.7449	0.88	0.5507	1.7318	1.4366	0.9954	1.133	1.0046	1.2449	0.7825	0.7292	0.7031	0.7379	0.749	0.7485	1.3464	1.0219	1.1966	0.9302	1.0672	1.2081	0.97	0.9781	0.9459	0.6299	0.9027	1.0315
hypoxanthine	1.603	1.2306	1.4955	1.2993	1.2087	1.5904	0.8063	1.084	0.6452	0.7885	0.8071	0.6221	1.3478	1.2149	0.9484	0.9788	0.8024	1.1639	1.0037	0.8219	0.8067	0.9583	1.0192	0.9963	1.2831	0.8844	1.0014	0.7996	0.9986	1.2342	1.0731	0.9058	0.9092	0.7931	1.2701	1.2724
indolelactate	2.5492	2.2591	2.0568	2.2016	2.638	3.0306	1	1.3246	1.0271	0.835	1.5013	0.7278	0.32	0.32	0.32	0.3433	0.32	0.32	0.3581	0.4985	0.4188	0.5496	0.4828	0.32	1.4397	1.1966	1.0292	1.2925	1.0507	1.0579	0.9108	0.8006	0.9708	0.8208	0.6513	0.7246
inosine	1.9954	2.1773	2.4264	2.0191	1.9686	2.4438	0.8079	1.3487	0.6687	1.061	0.8955	0.6924	1.7189	1.4985	0.9663	1.0337	0.7355	1.2304	0.7884	0.6552	0.5745	0.6616	0.6463	0.6329	1.0127	0.6135	0.8669	0.4931	0.8061	0.9696	1.1975	0.9873	1.1891	1.0668	3.3617	2.7698
Isobar: hexose diphosphates	0.695	0.695	0.695	0.695	0.695	0.695	1.2295	0.8699	1.104	0.9404	0.9459	1.1474	2.1532	1.3817	1.33	1.5991	0.9887	1.3363	0.8782	0.8695	1.0111	0.695	0.7659	0.9889	0.9911	1.0225	1.4573	1.5178	1.6157	1.6741	0.9452	0.6338	0.9235	0.8249	0.7951	1.0089
isoleucylglycine	0.5632	0.6108	0.5299	0.3158	0.3386	0.4674	1.1744	1.9944	1.0714	1.3832	2.6711	1.6505	1.1766	0.7441	0.7663	0.701	0.5212	1.0603	0.9438	1.2766	1.0562	1.1293	0.8763	1.0787	1.2542	0.7349	1.2878	0.6958	1	1.5934	0.3043	0.3043	0.8212	0.8058	3.4412	2.4857
linoleate (18:2n6)	1.2484	0.8703	0.9439	0.7186	2.6995	0.9403	0.7515	0.4187	1.1669	0.738	0.8107	0.7494	1.5852	0.5708	1.3255	1.6272	10.7925	0.926	0.8728	1.14	1.1822	1.3252	1.2049	1.0561	2.6023	0.9925	0.4518	1.0075	0.5777	0.8268	0.4717	2.5339	2.4636	0.9235	1.6067	1.0376
linolenate (18:3n3 or 3n6)	1.1382	0.8041	0.8704	0.6501	2.4494	0.7931	0.6732	0.4201	1.0567	0.6942	0.7878	0.722	1.5395	0.6334	1.2983	1.6931	9.8785	1.1328	0.7466	1.0101	1.1365	1.1923	1.0775	0.9899	2.2116	0.8104	0.3928	0.8123	0.4695	0.752	0.7337	3.3626	3.3401	1.1877	1.9854	1.3496
linoleoyl ethanolamide																									5.9418	1.4551	0.6167	1.7649	0.6824	1	0.6167	0.6167	0.8846	0.6167	0.6167	0.6167
malate	0.7666	0.7005	0.7785	0.6412	0.7868	1.1713	1.3602	1.1322	1.0815	0.9893	1.2437	0.8707	1.5223	1.2659	1.121	0.9989	0.8638	1.1018	0.9797	0.9336	0.9074	1.1069	1.0011	1.0471	1.0224	0.748	0.7782	0.8368	0.7623	0.8034	1.1789	1.028	1.0493	0.9776	1.0476	1.1154
margarate (17:0)	1.0538	0.8109	0.8851	0.6088	2.1846	0.8046	0.8068	0.5541	1.2826	0.7096	0.9674	0.9274	1.9876	0.7031	1.4558	1.6408	7.5267	1.1171	0.9366	1.0064	0.9936	1.1396	1.1618	1.1437	2.1608	1.0171	0.5186	0.9829	0.6115	0.7935	0.5038	1.5391	1.9037	0.9014	1.6359	1.1337
mead acid (20:3n9)																									3.1213	1.1576	0.406	1.0123	0.5485	0.9877	0.3277	2.348	2.6387	0.778	1.4302	0.8259
methyl glucopyranoside (alpha + beta)																									0.789	0.6125	0.6004	0.5491	0.6392	0.9821	1.3472	1.0179	1.7327	1.5917	2.1351	1.7455
myristate (14:0)	0.8344	0.6419	0.6873	0.5772	1.784	0.7164	1.0826	0.7856	1.4796	1.1266	1.1997	1.1115	1.6397	0.7415	1.2533	1.3529	5.412	1.0489	0.8336	0.9484	0.9172	0.9249	1.0398	0.9602	2.398	0.8468	0.478	0.8496	0.5596	0.8013	0.6806	2.4388	2.557	1.1504	2.0683	1.3938
myristoleate (14:1n5)	0.6485	0.4879	0.4214	0.4335	0.8521	0.6452	0.8628	0.9681	1.0664	0.889	1.215	0.8487	1.7998	1.0611	1.2115	1.6265	3.3437	1.7735	0.8844	0.883	1.2276	1.2641	1.1601	1.0319	1.0909	0.5047	0.2506	0.5539	0.3746	0.5481	1.1997	1.8169	2.1184	1.226	0.9091	1.401
N6-acetyllysine	1.7116	1.3087	1.3675	1.1205	1.4168	1.7081	0.86	0.8901	0.9866	1.0173	1.216	1.0134	1.2698	0.8591	0.6686	0.7495	0.607	1.1524	0.9145	0.9811	1.0431	0.9077	0.9565	0.6795	1.3172	0.8928	1.0189	0.6787	0.9811	1.4598	0.8464	0.6821	1.1187	0.4573	1.2971	1.4876
N6-carbamoylthreonyladenosine																									1.4259	0.9588	0.9612	1	0.9606	1.4296	1.0518	0.9588	0.9588	0.9588	0.9588	0.9588
N6-succinyladenosine	1.2477	0.8174	1	1.4527	1.3986	2.0993	0.3794	0.3794	0.3794	0.4627	0.3794	0.3794	0.3794	0.3794	0.3794	0.3794	0.3794	0.3794	0.3794	0.3794	0.3794	0.3794	0.4239	0.3794												
N-acetylalanine	1.61	1.1426	1.1855	0.9764	1.012	1.2949	1.1748	1.7459	1.203	1.2811	1.3188	1.0545	0.8984	0.9605	0.7232	0.7807	0.709	0.8217	0.8544	0.9765	0.9653	0.9558	0.988	1.1159	1.3323	0.9663	1.069	0.9113	1.123	1.446	0.8827	0.757	0.7573	0.6397	1.0337	1.0615
N-acetyl-aspartyl-glutamate (NAAG)	2.0826	1.5886	1.8906	1.967	1.8129	2.1824	0.9001	0.7519	0.8177	1.0044	0.8282	0.6019	1.6019	1.5699	0.994	1.1785	0.843	1.0879	1.0436	0.7864	0.7231	0.8675	0.9956	0.7946												
N-acetylleucine	1.2867	0.6275	0.8436	0.6275	0.6275	1.1564	0.6275	0.6275	0.6275	0.7707	1.209	0.6275	0.6275	0.6275	0.6275	0.6275	0.6275	0.6275	0.6275	1.4242	0.6275	0.6275	0.7586	0.6275												
N-acetylmethionine	1.1503	0.9748	1.0971	0.8572	0.8273	1.1031	1.1603	1.618	1.1947	1.3341	1.9016	1.4087	1.0358	0.9435	0.7723	0.864	0.6941	0.9144	0.7942	0.9852	1.0556	0.9892	0.9263	1.0108	1.1195	0.7489	1.0505	0.7514	0.8953	1.1468	0.8798	0.8374	1.0436	0.9564	2.087	2.3164
N-acetylphenylalanine	1.471	1.0523	1.2053	0.9477	1.2484	1.6073	0.4968	0.9139	0.4968	0.4968	0.4968	0.4968	0.4968	0.5294	0.4968	0.4968	0.4968	0.4968	0.4968	0.4968	0.4968	0.4968	0.8801	0.4968	1	0.8512	1.2242	0.8593	0.9301	1.3592	1.0164	0.5506	0.5506	0.5506	0.5506	1.0148
N-acetylthreonine	3.1886	2.2261	2.7032	2.7578	2.5722	3.3678	1.0863	1.1709	1.0114	1.0492	0.8971	0.8258	1.2591	1.1364	0.813	0.8993	0.7448	0.8588	0.9072	0.8477	0.8977	0.9886	0.9604	0.9305	1.2557	0.9839	1.0441	0.9963	1.1432	1.4326	1.0037	0.9426	0.8157	0.7156	0.9319	1.0889
N-acetylvaline	14.9513	10.8882	14.0339	14.1112	13.5468	17.2418	0.8627	1.0507	0.9713	1	0.7626	0.9043	1.1054	1.201	0.9418	0.8547	0.7626	0.7626	0.902	0.7626	1.0659	0.9063	0.9713	0.8166	1.4123	0.9703	0.9001	0.8498	1.1944	1.6159	1.1361	0.91	0.8815	0.8257	1.0297	1.1115
NAD+	1.3203	1.0426	1.291	1.0407	1.0435	1.5807	0.8608	0.8953	0.7177	0.9349	0.9593	0.7119	1.5942	1.8374	1.2771	1.1036	1.0688	1.3869	0.8464	0.8074	0.819	0.842	0.8932	0.6876	1.5862	1.184	1.4439	1.0467	1.3487	1.3042	0.631	0.4531	0.4525	0.5011	0.9533	0.8597
N-delta-acetylornithine	2.7859	2.2773	1.8004	2.391	2.9462	3.104	0.3577	0.3259	0.3723	0.2952	0.4657	0.1829	2.3595	2.2133	1.6231	1.3757	1.3911	1.7297	0.5506	0.6243	0.5587	0.602	0.6168	0.5601	0.9813	0.5993	0.8043	0.7759	0.7122	0.8044	1.4537	1.3083	1.2407	1.0187	1.1472	1.1936
nervonate (24:1n9)*	0.9605	2.0256	1.0395	0.8783	3.3983	1.0536	1.0946	0.3065	0.8021	0.6109	0.7948	1.8712	1.0884	0.2748	0.7366	0.6592	8.9681	0.546	3.9312	0.1129	1.0441	1.9497	0.9094	2.8764	0.6932	3.0293	0.6702	1.1636	1	0.3068	0.8062	1.0074	2.0613	1.3081	0.2961	0.2961
N-formylkynurenine	0.4851	0.3861	0.4101	0.3427	0.3695	0.5922	0.7023	0.6361	0.7246	0.5101	0.8241	0.6121	1.9252	1.5695	1.3791	1.5127	1.1759	1.7589	1.4862	2.1673	2.253	2.0233	1.6547	1.919												
N-formylmethionine	1.191	0.9905	1.0164	1.015	1.079	1.4767	0.8807	1.1596	1.0095	0.9672	1.1292	0.9138	1.3469	1.448	1.0112	1.0589	0.9401	0.9407	0.3775	0.7333	0.7581	0.6698	0.7072	0.9613	0.9543	0.7725	0.8551	0.7554	0.7222	0.8446	1.178	1.1308	1.148	1.0457	1.3533	1.4291
nisinate (24:6n3)	1.4146	1.0929	1.1291	0.7479	2.8378	0.916	0.5244	0.2675	1.0475	0.496	0.6626	0.5786	1.324	0.3684	1.0872	1.3626	7.8807	0.5762	0.8118	0.9525	1.1376	1.0904	1.3503	0.8688	4.3895	1.4878	0.5394	1.2124	0.4834	1	0.4628	0.4628	0.4628	0.4628	0.4628	0.4628
nonadecanoate (19:0)	1.2208	1.1205	0.9441	0.7045	2.2912	0.9198	0.7818	0.4772	1.1079	0.7506	0.96	0.8729	1.5086	0.5289	1.1033	1.3159	5.8652	0.8771	1.0294	0.937	0.9887	1.0113	1.0766	1.0726	2.3304	0.9597	0.5907	1.0403	0.6307	0.8585	0.5072	1.6786	1.8309	0.8246	1.6221	1.2567
N-stearoyltaurine																									2.8778	1.2588	0.646	1.3104	0.6921	0.9393	0.3776	1.0252	1.2612	0.3776	1	0.7263
octadecenedioate (C18:1-DC)	1	0.8059	1.0267	0.7142	0.7822	1.0143	0.7142	0.7142	0.7142	0.7142	0.7142	0.7142	0.7142	0.7142	0.7142	0.7142	0.7142	0.7142	0.7142	0.7142	1.7141	0.7142	0.822	1.5601												
oleate/vaccenate (18:1)	1.1657	0.9092	0.9645	0.7684	2.5769	0.891	0.588	0.3386	1.0355	0.6283	0.6763	0.6439	1.4447	0.4942	1.1629	1.4455	6.8791	0.748	0.8273	1.1658	1.1525	1.2085	1.2668	1.1238	2.6438	1.0506	0.4355	1.0239	0.5264	0.8239	0.3965	2.4185	2.5089	0.8897	1.9455	0.9761
O-sulfo-L-tyrosine	1.2539	0.9717	0.9735	1.0703	1.0698	1.4472	1.0884	1.2345	1.1514	1.1616	1.4305	0.9831	1.0827	0.9198	0.5522	0.8868	0.7317	0.878	0.8996	0.9812	1.3264	1.0169	0.8981	0.9631	1.4227	1.0172	1	0.8956	0.8076	1.5274	0.735	0.735	0.9734	0.8026	1.2744	1.1738
palmitate (16:0)	1.1176	0.8802	0.9398	0.7395	2.8688	0.9272	0.863	0.5103	1.3549	0.9553	0.9739	0.9384	1.6428	0.5869	1.2715	1.4034	7.6627	0.9573	0.8439	1.0678	1.0291	1.0544	1.1491	1.0261	2.6091	0.9134	0.4515	0.8753	0.4999	0.7537	0.4771	2.624	2.7377	1.0866	2.5925	1.4201
palmitoleate (16:1n7)	1.0474	0.8	0.838	0.6914	2.4158	0.8162	0.8943	0.5833	1.3768	0.9113	0.9974	0.9104	1.3719	0.5454	1.0711	1.2392	6.3073	0.804	0.8653	1.0026	1.0238	1.0588	1.1441	1.0855	2.0349	0.7883	0.3777	0.7937	0.4575	0.6462	0.6636	3.0914	3.1323	1.2063	2.0927	1.3584
pantetheine																									1.081	1.044	0.9152	0.8937	0.9962	1.3867	1.0038	0.7773	0.8142	0.76	1.0719	1.024
penicillin G	0.6801	0.6801	0.6801	0.6801	0.6801	0.6801	0.8829	1.1171	1.282	0.6801	1.4432	0.7409	0.6801	0.6801	0.6801	0.6801	0.6801	0.6801	0.6801	0.6801	0.6801	0.6801	0.6801	0.6801	0.9661	0.8441	0.9485	1.0036	0.9964	0.8399	0.9833	1.0791	1.1498	1.2006	1.1705	1.3442
pentadecanoate (15:0)	1.0082	0.8919	0.9333	0.6264	2.1977	0.7805	1.0398	0.7098	1.499	0.9719	1.2488	1.1551	1.7229	0.6433	1.2724	1.2398	6.1675	0.9918	0.9045	0.9562	0.9299	0.9766	1.1397	1.0502	2.1825	0.8894	0.5054	0.8599	0.5269	0.7859	0.6008	2.3898	2.472	1.1106	2.5002	1.4445
phenol red																									0.9202	0.6753	0.8285	0.9798	0.8218	0.8684	1.0202	1.1454	1.1418	1.0636	1.2648	1.202
phenol sulfate	1.1777	0.9131	1.0848	0.8803	1.0117	1.385	0.8582	0.9628	1.0158	0.7746	1.1137	0.7281	1.5033	1.2101	0.9795	1.0918	1.0679	1.123	0.8202	0.9519	0.9826	0.976	0.9883	1.0296	1.1549	0.9004	0.831	1.1554	1.0575	1.1304	0.9477	0.7829	0.9022	0.903	1.2207	1.0523
phenyllactate (PLA)	1.1908	1.1162	1	1.1175	1.4351	1.8457	0.3944	0.4411	0.4116	0.1411	0.4556	0.2548	2.35	2.2674	1.4856	1.3057	1.1146	1.6166	0.3577	0.2622	0.2798	0.1411	0.2467	0.1828	1.1388	1.0957	1	1.0076	1.1424	0.9146	0.4565	0.3537	0.3537	0.3537	0.3607	0.3537
phosphoenolpyruvate (PEP)	0.0055	0.0104	0.0052	0.0045	0.0067	0.0098	1.1849	1.424	1.2678	1.191	1.4879	1.2115	1.3212	0.8105	0.9923	1.0076	0.8729	1.0501	0.5635	1.0871	1.3132	0.9924	0.5878	1.0286	0.5955	0.1778	0.2613	0.3253	0.1622	0.4778	2.0047	1.5952	1.6112	1.4045	1.6904	1.863
phosphopantetheine	0.7608	0.4497	0.4888	0.3144	0.3148	0.5422	1.14	1.4972	1.1678	1.3249	1.7827	1.3809	1.0755	1.1724	0.7887	0.9452	0.8373	1.1568	0.7125	1.0601	1.047	0.953	0.8797	1.2398	0.9073	0.8043	0.9064	0.99	0.8512	1.0326	1.0906	1.01	1.0145	0.9267	1.038	1.1424
propionylglycine (C3)	0.9053	0.9257	1.2197	1.0156	1.2983	1.21	0.3448	1	0.4041	0.3448	0.3448	0.3448	0.3448	0.3448	0.3448	0.3448	0.3448	0.3448	0.3448	0.3448	0.3448	0.3448	0.3448	0.3448												
prostaglandin E2																									1.0819	0.7533	0.9365	1.1643	0.9493	1.3569	1.1224	0.8711	1.0507	0.8817	0.8739	1.1441
prostaglandin F2alpha	0.0204	0.0204	0.0204	0.0204	0.0204	0.0204	0.4563	0.4589	0.5762	0.6389	1	0.88	0.9554	1.0626	0.9356	0.9835	1.1132	1.3506	1.1031	2.1342	2.0966	2.2527	1.1986	1.8805	0.8013	0.6823	0.7164	0.8983	0.753	1.0645	1.3145	1.2312	1.3689	1.1044	0.9355	1.1343
pseudouridine	1.497	1.207	1.4002	1.2133	1.2008	1.5579	0.6544	0.7543	0.5967	0.5414	0.6535	0.4296	1.5568	1.1758	1.0212	0.9879	0.7849	1.0656	0.9618	0.9098	0.9432	1.0977	1.0121	0.9133	1.2957	0.9717	0.8662	0.9138	0.9767	1.1475	1.0714	0.9388	1.0233	0.8717	1.1432	1.0578
pyridoxal phosphate																									1.1923	1.2966	1.1395	0.5594	0.8546	1.1284	1	0.5594	1.1818	0.7695	0.7438	0.8369
pyridoxate																									0.785	1	0.6726	1.2023	0.6093	1.3788	0.6073	1.5099	0.9369	0.6073	1.1617	1.101
pyridoxine (Vitamin B6)																									1.1151	0.8121	0.9369	1.0342	0.8965	0.7647	1.2445	1.1212	1.0518	0.9658	1.1118	0.9506
S-adenosylhomocysteine (SAH)	1.6146	0.9961	1.3117	1.1359	0.9779	1.4221	0.7949	1.0436	0.8062	0.7935	1.0122	0.802	1.4512	1.3931	1.0529	1.1383	0.9089	1.2682	0.8414	0.7883	0.847	1.0039	0.9407	0.8677	0.8733	0.7293	0.7884	0.8566	0.759	0.9458	1.2895	1.1278	1.1294	1.0542	1.1357	1.2486
sedoheptulose-7-phosphate																									2.0679	0.8246	1.3897	0.5284	0.8344	1.0298	0.6057	0.7137	0.9702	1.183	3.1336	2.8217
S-methylcysteine	3.4266	2.3175	2.3686	2.4135	2.0399	2.708	0.7185	0.583	0.8284	0.6583	0.7687	0.583	1	0.8807	0.7893	1.1081	0.9885	1.0176	0.9509	1.1286	0.8575	1.0784	1.2447	0.7439												
stearate (18:0)	0.9645	0.7368	0.722	0.5386	1.9457	0.7769	0.6841	0.3939	1.0999	0.7602	0.8753	0.7891	1.6348	0.6437	1.2392	1.4727	6.1939	1.0355	0.9001	1.1471	1.1877	1.1439	1.1847	1.0813	2.3623	0.994	0.5497	1.006	0.6108	0.8763	0.4293	1.6972	1.9454	0.8257	1.9232	1.2664
sulfate*	0.7139	0.726	0.7863	0.607	0.7977	1.2156	1.0219	1.142	1.2459	0.7257	1.2759	0.6682	0.98	0.8864	0.7208	0.7807	0.6094	1.1653	1.02	1.4863	1.3082	1.2265	1.2438	1.2548	1.144	0.9519	1.0013	1.0504	1.0644	1.0031	0.8348	0.9987	0.8139	0.8996	0.7923	1.0153
taurochenodeoxycholate	0.2688	0.2204	0.2204	0.2204	0.2204	0.2204	0.2204	0.2204	0.6925	0.2204	0.2204	0.5152	0.2204	0.4082	0.4187	0.2204	1	0.2204	1.8027	2.2239	2.0136	2.3192	1.7635	2.3758	1.3161	0.5209	0.8402	0.9081	0.3811	0.9215	0.3811	1.358	1.1577	1	1.9261	1.4192
tetradecanedioate (C14)	1.5306	0.8193	0.9456	0.8193	0.903	0.9247	0.8193	0.8193	1.323	0.8193	0.8193	1.0639	0.8193	0.8193	0.8193	0.8193	0.8193	0.8193	1	0.8193	0.8193	0.8193	0.8193	1.1367												
thymidine	0.7357	0.7275	1.0674	1.0608	0.9392	1.5589	0.7275	0.7275	0.7275	0.7275	0.7275	0.7275	0.7275	0.7275	0.7275	0.7275	0.7275	0.7275	0.7275	0.7275	0.7275	0.7275	0.7275	0.7275	1.329	0.9869	1.0678	1.0131	1.0345	1.3223	0.7792	0.6362	0.571	0.4634	1.1003	0.9662
thymine	2.3076	1.5512	2.3292	1.9811	1.7894	3.0006	1.0271	0.9824	0.7935	0.7475	0.5364	0.4789	1.4875	1.5031	1.0592	1.0176	0.8684	1.1496	0.6163	0.4851	0.4883	0.5118	0.6442	0.5091	1.7764	1.0384	0.8101	1.0103	0.9897	1.3846	1.1179	1.0416	0.7401	0.5617	0.5306	0.7641
thymol sulfate	1.0992	1.0335	1.5341	0.81	0.8885	0.9821	0.5669	0.5669	0.775	1.1115	1.1947	0.5669	1.0179	1.1143	1.1103	0.9039	0.7309	0.5669	0.5669	0.5669	0.5669	0.5669	0.5669	0.6022												
TMP	0.9865	0.9527	1.5002	1.3501	1.4176	2.0335	1.086	1.0318	1.1125	1.0414	1.2758	1.017	1.1049	1.0135	0.8167	0.6274	0.5064	0.6966	0.3929	0.6859	0.5753	0.5557	0.5011	0.6086	0.5915	0.6336	0.6327	0.9288	0.6545	0.6613	1.5136	1.3107	1.5246	1.3207	1.0712	1.2999
tyrosylglycine	0.823	0.8838	0.5379	0.2784	0.3909	0.4337	1.2588	1.838	1.4014	1.6741	2.648	2.0325	0.8719	0.8003	0.6294	0.819	0.4758	0.9037	1.0963	1.5365	1.5703	1.5548	1.1309	1.4545	1.6186	0.7986	1.3396	0.6947	1.2014	1.625	0.4831	0.3444	0.5874	0.6139	3.0567	3.2339
UDP-glucuronate	2.2422	1.2927	1.4835	1.2625	0.9654	1.1032	1.3835	1.5267	0.8175	1.7732	0.9952	0.4545	1.445	1.4589	1.0048	1.0975	0.7502	0.5247	0.6553	0.4692	0.6111	0.7838	0.7775	0.2067	0.9233	0.9153	1.0042	0.8388	0.7518	0.829	1.4185	1.0916	1.057	1.0443	0.9958	1.0303
uridine	3.4836	3.633	4.0017	3.7276	3.3511	5.2061	0.7585	0.8279	0.8178	0.903	0.5882	0.5026	1.9847	2.2142	1.249	1.2054	1.097	1.2877	0.6896	0.7063	0.6156	0.641	0.6527	0.533	1.2751	1.022	1.0936	0.7533	1.123	1.5365	0.6014	0.5554	0.496	0.407	1.1683	0.978
uridine 5'-diphosphate (UDP)																									1.4204	1.0073	1.3123	0.7961	1.1041	1	0.7424	0.7424	0.767	0.7424	0.7424	0.781
X - 11979	1.6849	0.8126	1.1809	1.0655	0.9345	1.4078	0.2694	0.2694	0.2694	0.2694	0.2694	0.2694	0.2854	0.2694	0.2694	0.2694	0.2694	0.2694	0.2694	0.2694	0.2694	0.2694	0.2694	0.2694	1.2543	0.9293	0.9513	0.6466	1.0754	1.073	1.1572	1.0487	0.8822	0.6466	0.6466	0.8252
X - 12015	2.4048	1.8238	2.2356	2.1869	1.8888	2.6997	0.6128	0.6793	0.6495	0.6658	0.5721	0.3801	1.0098	1.1245	0.6267	0.7912	0.4816	0.5006	1.3101	0.9902	0.9894	1.2074	1.2431	1.1233												
X - 12411	2.9228	2.2647	3.5043	2.8206	2.3201	3.7912	0.5062	0.6059	0.3685	0.3736	0.4645	0.3747	1.6144	1.2186	0.9606	0.7348	0.6108	1.0451	1.1354	0.8322	0.6833	1.0735	1.0394	0.9363												
X - 21342	0.6298	0.9384	0.9226	0.7596	0.9787	1.0278	0.9698	0.9181	1.0594	1.002	1.3819	0.9162	1.5925	1.1709	1.3285	1.8231	1.8518	1.4547	0.7938	0.998	1.1008	0.9962	0.9813	1.2295	1.2497	1.0192	0.8636	0.9627	0.9087	1.1451	0.9017	0.805	1.1854	0.9808	1.3047	1.0558
X - 21362	0.5227	0.6312	0.6418	0.5577	1.6245	0.6959	0.795	0.3931	0.8358	0.9168	1.1239	1.0085	1.9107	0.7916	1.2909	1.1664	5.5453	1.5185	0.9915	1.2368	1.1777	1.0688	1.1945	0.9407												
X - 21796																									1	0.6201	0.7983	1.0219	0.7577	1.4815	0.5953	0.5953	1.0699	1.3363	0.9919	1.1935
X - 22771																									1.2759	0.9088	0.9563	0.9534	1.0574	1.39	1.0418	0.9582	0.9543	0.8148	1.1522	1.1877
X - 22776																									1.7408	0.8278	1.0529	0.9712	0.9936	1.5791	0.5831	0.739	1.0064	0.3764	1.9066	1.8473
X - 24257																									0.7136	0.5137	0.6594	0.6091	0.7086	0.8145	1.4544	1.1855	1.6489	1.4502	1.2465	1.418
X - 24952																									2.2254	0.5787	0.5787	1.0381	0.6988	0.696	0.5787	1.4168	0.5787	0.5787	1.1972	0.9619
X - 25003																									1.0281	0.9462	1.1181	1.0767	0.9371	0.8515	1.4385	1.0534	1.0945	0.7656	0.9055	0.9719
xanthosine	5.6399	3.0639	4.5928	4.5114	4.2563	5.8067	1.2175	0.7212	0.378	0.5001	0.1584	0.1106	2.1324	2.2539	1.1524	1.0463	0.8002	0.9537	1.1447	0.297	0.2509	0.5713	0.8166	0.5207	1.3794	1.2863	0.8523	0.9815	1.0185	1.801	1.0376	1.1705	0.4717	0.3642	0.3011	0.5137
xanthosine 5'-monophosphate (xmp)	3.5942	1.8458	2.574	2.3352	2.4895	3.5537	0.7644	0.384	0.5019	0.4543	0.2774	0.2329	1.4331	1.543	1.0558	1.165	1.05	1.2427	0.95	0.4398	0.4417	0.6132	0.8499	0.6019	0.9258	1.4566	0.8704	1.4145	1.0742	1.3244	1.2882	1.1835	0.6388	0.5441	0.1869	0.4152
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	SUPER PATHWAY	SUB PATHWAY	COMP ID	PLATFORM	CHEMICAL ID	RI	MASS	PUBCHEM	CAS	KEGG	HMDB
(14 or 15)-methylpalmitate (a17:0 or i17:0)	Lipid	Fatty Acid, Branched	38768	LC/MS Neg	100002945	5695	269.2487	8181;17903417		C16995	HMDB0061859
(16 or 17)-methylstearate (a19:0 or i19:0)	Lipid	Fatty Acid, Branched	38296	LC/MS Neg	100002356	5993	297.2799	3083779	2724-59-6		HMDB0037397
10-heptadecenoate (17:1n7)	Lipid	Long Chain Monounsaturated Fatty Acid	33971	LC/MS Neg	100001278	5555	267.233	5312435	29743-97-3		HMDB0060038
10-nonadecenoate (19:1n9)	Lipid	Long Chain Monounsaturated Fatty Acid	33972	LC/MS Neg	100001277	5780	295.2643	5312513	73033-09-7		HMDB0013622
12-HHTrE	Lipid	Eicosanoid	57393	LC/MS Neg	1261	5175	279.1966	5283141	54397-84-1	C20388	HMDB0012535
13-HODE + 9-HODE	Lipid	Fatty Acid, Monohydroxy	37752	LC/MS Neg	100002196	5275	295.2283	5312830;1424;5282947;5282944;5282945		C14767,C14762	HMDB0004667,HMDB0004670
16-hydroxypalmitate	Lipid	Fatty Acid, Monohydroxy	39609	LC/MS Neg	100002953	5236.2	271.2279	10466	506-13-8	C18218	HMDB0006294
1-arachidonoyl-GPC* (20:4)*	Lipid	Lysophospholipid	34061	LC/MS Neg	100001551	6074	618.3413	24779476		C05208	HMDB0010395
1-arachidonoyl-GPE (20:4n6)*	Lipid	Lysophospholipid	35186	LC/MS Neg	100001571	5874	500.2783	42607465			HMDB0011517
1-arachidonylglycerol (20:4)	Lipid	Monoacylglycerol	34397	LC/MS Neg	100001433	6250	303.2329	16019980;5282281	35474-99-8	C13857	HMDB11578
1-carboxyethylisoleucine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	62558	LC/MS Neg	100020427	2628	202.1085
1-carboxyethylleucine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	62559	LC/MS Neg	100020425	2663	202.1085
1-carboxyethylphenylalanine	Amino Acid	Phenylalanine Metabolism	62566	LC/MS Neg	100020419	2844	236.0928	59100900
1-carboxyethylvaline	Amino Acid	Leucine, Isoleucine and Valine Metabolism	62562	LC/MS Neg	100020423	2008	188.0928
1-dihomo-linolenylglycerol (20:3)	Lipid	Monoacylglycerol	48341	LC/MS Neg	100006121	6400	305.2486
1-docosahexaenoylglycerol (22:6)	Lipid	Monoacylglycerol	35153	LC/MS Neg	100001481	6150	309.2224	53480995			HMDB0011587
1-eicosapentaenoylglycerol (20:5)*	Lipid	Monoacylglycerol	53220	LC/MS Neg	100009403	6088	301.2173	53480988			HMDB11580
1-heptadecenoylglycerol (17:1)*	Lipid	Monoacylglycerol	62449	LC/MS Neg	100020769	6390	267.2329
1-linolenoylglycerol (18:3)	Lipid	Monoacylglycerol	34393	LC/MS Neg	100001435	6214	277.2173	53480978	124151-74-2		HMDB0011569
1-linoleoylglycerol (18:2)	Lipid	Monoacylglycerol	27447	LC/MS Neg	100001040	6477	279.2329	5283469	2277-28-3		HMDB0011568
1-linoleoyl-GPI* (18:2)*	Lipid	Lysophospholipid	36594	LC/MS Neg	100001778	5494	595.2889	11124828
1-margaroylglycerol (17:0)	Lipid	Monoacylglycerol	34391	LC/MS Neg	100001429	6571	269.2486	107036	68002-72-2
1-meadoylglycerol (20:3n9)*	Lipid	Monoacylglycerol	62431	LC/MS Neg	100020746	6450	305.2486
1-myristoylglycerol (14:0)	Lipid	Monoacylglycerol	35625	LC/MS Neg	100001618	6353.3	227.2016	10957631	75685-84-6	C01885	HMDB0011561
1-oleoylglycerol (18:1)	Lipid	Monoacylglycerol	21184	LC/MS Neg	100000924	6650	281.2486	5283468	111-03-5		HMDB0011567
1-palmitoleoylglycerol (16:1)*	Lipid	Monoacylglycerol	52431	LC/MS Neg	100008952	6094	253.2173
1-palmitoylglycerol (16:0)	Lipid	Monoacylglycerol	21127	LC/MS Neg	100000827	6550	255.2329	14900	542-44-9		HMDB0011564
1-palmitoyl-GPG (16:0)*	Lipid	Lysophospholipid	45970	LC/MS Neg	100005717	5570	483.2728	3300276
1-palmitoyl-GPI* (16:0)	Lipid	Lysophospholipid	35305	LC/MS Neg	100001655	5564	571.2889	71296207			HMDB0061695
1-palmitoyl-GPS (16:0)*	Lipid	Lysophospholipid	46130	LC/MS Neg	100005805	5572	496.2681	9547100
1-pentadecanoylglycerol (15:0)	Lipid	Monoacylglycerol	47898	LC/MS Neg	100001431	6200	241.2173	190750	104140-07-0
1-stearoyl-GPG (18:0)	Lipid	Lysophospholipid	34437	LC/MS Neg	100001462	5816	511.3041
2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)*	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	62805	LC/MS Neg	100020893	1156	177.0227				HMDB0240388
2,3-diphosphoglycerate	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	15664	LC/MS Neg	1227	555	264.952	186004	102783-53-9	C01159	HMDB0001294
2,4-di-tert-butylphenol	Xenobiotics	Chemical	64328	LC/MS Neg	100021918	5749	205.1597		96-76-4
2'-AMP	Nucleotide	Purine Metabolism, Adenine containing	36815	LC/MS Neg	100001694	1497.7	346.0558	94136	130-49-4	C00946	HMDB0011617
2-arachidonoylglycerol (20:4)	Lipid	Monoacylglycerol	19266	LC/MS Neg	100000584	6170	303.2329	5282280	53847-30-6	C13856	HMDB0004666
2'-deoxyadenosine 3'-monophosphate	Nucleotide	Purine Metabolism, Adenine containing	40663	LC/MS Neg	100003420	1162	330.0609	167350	102832-10-0
2'-deoxyguanosine	Nucleotide	Purine Metabolism, Guanine containing	1411	LC/MS Neg	348	1700	266.0895	135398592	961-07-9	C00330	HMDB0000085
2'-deoxyinosine	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	15076	LC/MS Neg	100000135	1688	251.0786	135398593	890-38-0	C05512	HMDB0000071
2'-deoxyuridine	Nucleotide	Pyrimidine Metabolism, Uracil containing	52602	LC/MS Neg	536	1586	227.0673	13712	951-78-0	C00526	HMDB0000012
2-docosahexaenoylglycerol (22:6)*	Lipid	Monoacylglycerol	48675	LC/MS Neg	100006352	6050	309.2224	46896303			HMDB0011557
2-eicosapentaenoylglycerol (20:5)*	Lipid	Monoacylglycerol	53221	LC/MS Neg	100009404	5943	301.2173	11660820			HMDB0011550
2-heptadecenoylglycerol (17:1)*	Lipid	Monoacylglycerol	62448	LC/MS Neg	100020770	6284	267.2329
2-hydroxyarachidate*	Lipid	Fatty Acid, Monohydroxy	61700	LC/MS Neg	100019892	5990	327.2905	5225199
2-hydroxybehenate	Lipid	Fatty Acid, Monohydroxy	57663	LC/MS Neg	100015637	6384	355.3218	193484			HMDB0061660
2-hydroxyoleate	Lipid	Fatty Acid, Monohydroxy	54920	LC/MS Neg	100010866	5560	297.2435	9796304	56472-29-8
2-hydroxypalmitate	Lipid	Fatty Acid, Monohydroxy	35675	LC/MS Neg	100001579	5511.2	271.2279	12575964;92836;11065598	764-67-0		HMDB0031057
2-hydroxystearate	Lipid	Fatty Acid, Monohydroxy	17945	LC/MS Neg	1239	5695	299.2592	69417;439885;439887	629-22-1	C03045,C03042	HMDB0062549
2-linoleoylglycerol (18:2)	Lipid	Monoacylglycerol	32506	LC/MS Neg	100000987	6250	279.2329	5365676	3443-82-1		HMDB0011538
2-methylcitrate/homocitrate	Energy	TCA Cycle	52282	LC/MS Neg	100008929	575	205.0354	515;439459		C01251	HMDB0003518,HMDB0000379
2-myristoylglycerol (14:0)	Lipid	Monoacylglycerol	34383	LC/MS Neg	100001408	6230	227.2016	137938	27214-38-6		HMDB0011530
2-oleoylglycerol (18:1)	Lipid	Monoacylglycerol	21232	LC/MS Neg	100000943	6500	281.2486	5319879	3443-84-3		HMDB0011537
2'-O-methyluridine	Nucleotide	Pyrimidine Metabolism, Uracil containing	57655	LC/MS Neg	100010896	1831	257.0779	102212	2140-76-3
2-palmitoleoylglycerol (16:1)*	Lipid	Monoacylglycerol	52432	LC/MS Neg	100008953	6016	253.2173	53480960			HMDB0011534
2-palmitoleoyl-GPC* (16:1)*	Lipid	Lysophospholipid	47118	LC/MS Neg	100001561	5720	568.3256	122164832			HMDB10383
2-palmitoylglycerol (16:0)	Lipid	Monoacylglycerol	33419	LC/MS Neg	100001048	6400	255.2329	123409	23470-00-0		HMDB0011533
2-palmitoyl-GPC* (16:0)*	Lipid	Lysophospholipid	35253	LC/MS Neg	100001562	6215	570.3413	15061532			HMDB0061702
2-stearoyl-GPE (18:0)*	Lipid	Lysophospholipid	41220	LC/MS Neg	100003901	6350	480.3096	90658453;53480667			HMDB0011129
3-(4-hydroxyphenyl)lactate (HPLA)	Amino Acid	Tyrosine Metabolism	32197	LC/MS Neg	240	1379	181.0506	9378	6482-98-0	C03672	HMDB0000755
3'-AMP	Nucleotide	Purine Metabolism, Adenine containing	35142	LC/MS Neg	100001449	1245	346.0558	41211	84-21-9	C01267	HMDB0003540
3'-dephospho-acetyl-CoA	Cofactors and Vitamins	Pantothenate and CoA Metabolism	54675	LC/MS Neg	100010805	2313	728.1522	193680
3'-dephosphocoenzyme A	Cofactors and Vitamins	Pantothenate and CoA Metabolism	18289	LC/MS Neg	100000138	2013	686.1416	444485	3633-59-8	C00882	HMDB0001373
3-hydroxy-2-ethylpropionate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	32397	LC/MS Neg	100001170	975	117.0557	188979	4374-62-3		HMDB0000396
3-hydroxyhexanoate	Lipid	Fatty Acid, Monohydroxy	53230	LC/MS Neg	100006367	1725	131.0714	151492	10191-24-9		HMDB0061652,HMDB0010718
3-hydroxylaurate	Lipid	Fatty Acid, Monohydroxy	32457	LC/MS Neg	100001112	5175	215.1653	94216	53941-38-1		HMDB0000387
3-hydroxyoctanoate	Lipid	Fatty Acid, Monohydroxy	22001	LC/MS Neg	100000773	3446	159.1027	26613	88930-08-9	C20793	HMDB0001954
3-hydroxystearate	Lipid	Fatty Acid, Monohydroxy	52938	LC/MS Neg	100008933	5674	299.2592	5282907	45261-96-9		HMDB10737
3-methyl-2-oxovalerate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	15676	LC/MS Neg	100000036	2064.2	129.0557	440877;439286	1460-34-0;51829-07-3	C00671,C06008,C03465	HMDB0000491
4-chlorobenzoic acid	Xenobiotics	Chemical	63988	LC/MS Neg	100021784	3015	154.9905	6318	74-11-3	C02370
4-hydroxyphenylacetate	Amino Acid	Phenylalanine Metabolism	541	LC/MS Neg	144	1361	151.0401	127	156-38-7	C00642	HMDB0000020
4-hydroxyphenylpyruvate	Amino Acid	Tyrosine Metabolism	1669	LC/MS Neg	1141	1690	179.035	979	156-39-8	C01179	HMDB0000707
4-methyl-2-oxopentanoate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	22116	LC/MS Neg	100000551	2170	129.0557	70	816-66-0	C00233	HMDB0000695
4-methylcatechol sulfate	Xenobiotics	Benzoate Metabolism	46146	LC/MS Neg	100004111	2665	203.002	54104170			HMDB0240459
5-dodecenoate (12:1n7)	Lipid	Medium Chain Fatty Acid	33968	LC/MS Neg	100001232	5224	197.1547	5312378	2430-94-6		HMDB0000529
5-methyltetrahydrofolate (5MeTHF)	Cofactors and Vitamins	Folate Metabolism	18330	LC/MS Neg	1244	1820	458.1794	3729	68703-91-3;68792-52-9	C00440	HMDB0001396
5-methyluridine (ribothymidine)	Nucleotide	Pyrimidine Metabolism, Uracil containing	35136	LC/MS Neg	100001446	1778.1	257.0779	445408	1463-10-1		HMDB0000884
5-oxoproline	Amino Acid	Glutathione Metabolism	1494	LC/MS Neg	1021	738.5	128.0353	439685;7405	98-79-3	C01879,C02237	HMDB0000267
acetyl-CoA	Lipid	Fatty Acid Metabolism	43840	LC/MS Neg	1830	1691	403.5556	444493	102029-73-2	C00024	HMDB0001206
aconitate [cis or trans]	Energy	TCA Cycle	46173	LC/MS Neg	100001359	580	173.0092	643757;444212		C02341,C004174	HMDB0000958,HMDB000072
adenosine 3',5'-cyclic monophosphate (cAMP)	Nucleotide	Purine Metabolism, Adenine containing	2831	LC/MS Neg	207	1952.2	328.0452	6076	60-92-4	C00575	HMDB0000058
adenylosuccinate	Nucleotide	Purine Metabolism, Adenine containing	18360	LC/MS Neg	1303	560	230.5297	440122	19046-78-7	C03794	HMDB0000536
adrenate (22:4n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	32980	LC/MS Neg	100001193	5678	331.2643	5497181;5282844	2091-25-0	C16527	HMDB0002226
arachidate (20:0)	Lipid	Long Chain Saturated Fatty Acid	1118	LC/MS Neg	893	6240	311.2956	10467	506-30-9	C06425	HMDB0002212
azelate (C9-DC)	Lipid	Fatty Acid, Dicarboxylate	18362	LC/MS Neg	2029	1276	187.0976	2266	123-99-9	C08261	HMDB0000784
behenate (22:0)*	Lipid	Long Chain Saturated Fatty Acid	12125	LC/MS Neg	314	6745	339.3269	8215	112-85-6	C08281	HMDB0000944
benzoate	Xenobiotics	Benzoate Metabolism	15778	LC/MS Neg	100000008	1750	121.0295	243	65-85-0	C00180	HMDB0001870
beta-citrylglutamate	Amino Acid	Glutamate Metabolism	54923	LC/MS Neg	100003271	530	320.0623	189741	73590-26-8	C20775
beta-hydroxyisovalerate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	12129	LC/MS Neg	1442	1027	117.0557	69362	625-08-1		HMDB0000754
biopterin	Cofactors and Vitamins	Tetrahydrobiopterin Metabolism	12358	LC/MS Neg	1548	1398	236.0789	445040	22150-76-1	C06313	HMDB0000468
caproate (6:0)	Lipid	Medium Chain Fatty Acid	32489	LC/MS Neg	926	2713.7	115.0765	8892	142-62-1	C01585	HMDB0000535
caprylate (8:0)	Lipid	Medium Chain Fatty Acid	32492	LC/MS Neg	932	4362	143.1078	379	124-07-2	C06423	HMDB0000482
catechol sulfate	Xenobiotics	Benzoate Metabolism	35320	LC/MS Neg	100001605	1906	188.9863	3083879	4918-96-1		HMDB0059724
citrate	Energy	TCA Cycle	1564	LC/MS Neg	1124	582	191.0197	311	77-92-9	C00158	HMDB0000094
CoA	Cofactors and Vitamins	Pantothenate and CoA Metabolism	46322	LC/MS Neg	270	1448	382.5503	87642	85-61-0;18439-24-2	C00010	HMDB0001423
cysteine sulfinic acid	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	37443	LC/MS Neg	100002113	637.5	152.0023	109	207121-48-0	C00606	HMDB0000996
dexamethasone	Xenobiotics	Drug - Antiinflammatory, Immunosuppressant	42618	LC/MS Neg	100004014	4974	391.1926	5743	50-02-2	C15643,D00292	HMDB0015364
dihomolinoleate (20:2n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	17805	LC/MS Neg	1231	5730	307.2643	6439848	2091-39-6	C16525	HMDB0005060
dihomolinolenate (20:3n3 or 3n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	35718	LC/MS Neg	100001739	5596	305.2486	5280581	17046-59-2	C03242	HMDB0002925
docosadienoate (22:2n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	32415	LC/MS Neg	100001182	6034	335.2956	5282807	7370-49-2	C16533	HMDB0061714
docosahexaenoate (DHA; 22:6n3)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	44675	LC/MS Neg	100000665	5525	327.233	445580	6217-54-5	C06429	HMDB0002183
docosapentaenoate (DPA; 22:5n3)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	32504	LC/MS Neg	100001181	5571	329.2486	6441454	2234-74-4	C16513	HMDB0001976,HMDB0006528
docosatrienoate (22:3n6)*	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	57467	LC/MS Neg	100015762	5850	333.2799	75955220
dodecadienoate (12:2)*	Lipid	Fatty Acid, Dicarboxylate	62276	LC/MS Neg	100020478	5146	195.1391	25480
eicosapentaenoate (EPA; 20:5n3)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	18467	LC/MS Neg	2050	5450	301.2173	446284	10-2005-9;10417-94-4	C06428	HMDB0001999
eicosenoate (20:1n9 or 1n11)	Lipid	Long Chain Monounsaturated Fatty Acid	33587	LC/MS Neg	100001335	5950	309.2799	5282769;5282768;94159		C16526	HMDB0002231,HMDB0062436
erucate (22:1n9)	Lipid	Long Chain Monounsaturated Fatty Acid	1552	LC/MS Neg	1087	6355.6	337.3112	8216;5281116	112-86-7	C08316	HMDB0002068
FAD	Cofactors and Vitamins	Riboflavin Metabolism	2134	LC/MS Neg	327	2425	784.1499	643975	146-14-5;84366-81-4	C00016	HMDB0001248
gamma-glutamyltryptophan	Peptide	Gamma-glutamyl Amino Acid	33947	LC/MS Neg	100001295	1960	332.1252	3989307	66471-20-3		HMDB0029160
glycerol	Lipid	Glycerolipid Metabolism	15122	LC/MS Neg	1254	758	91.0401	753	56-81-5	C00116	HMDB0000131
glycochenodeoxycholate	Lipid	Primary Bile Acid Metabolism	32346	LC/MS Neg	1628	5236.1	448.3068	12544	16564-43-5	C05466	HMDB0000637
guanosine	Nucleotide	Purine Metabolism, Guanine containing	1573	LC/MS Neg	1099	1662	282.0844	6802	118-00-3	C00387	HMDB0000133
heneicosapentaenoate (21:5n3)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	57658	LC/MS Neg	100015797	5514	315.233	11998573	24257-10-1
HEPES	Xenobiotics	Chemical	21248	LC/MS Neg	100000843	1022	237.0915	23831	7365-45-9
heptanoate (7:0)	Lipid	Medium Chain Fatty Acid	1644	LC/MS Neg	925	3670	129.0921	8094	111-14-8	C17714	HMDB0000666
hexadecadienoate (16:2n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	57652	LC/MS Neg	100009394	5398	251.2017	13932172	28290-73-5		HMDB0000477
hexadecanedioate (C16)	Lipid	Fatty Acid, Dicarboxylate	35678	LC/MS Neg	100001614	4615	285.2071	10459	505-54-4	C19615	HMDB0000672
hippurate	Xenobiotics	Benzoate Metabolism	15753	LC/MS Neg	100000014	2106.9	178.051	464	495-69-2	C01586	HMDB0000714
histidine	Amino Acid	Histidine Metabolism	59	LC/MS Neg	355	755.9	154.0622	6274	5934-29-2	C00135	HMDB0000177
hypoxanthine	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	3127	LC/MS Neg	171	1291.2	135.0312	790;135398638	68-94-0	C00262	HMDB0000157
indolelactate	Amino Acid	Tryptophan Metabolism	18349	LC/MS Neg	100000463	2286	204.0666	92904	832-97-3	C02043	HMDB0000671
inosine	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	1123	LC/MS Neg	361	1602.1	267.0735	6021	58-63-9	C00294	HMDB0000195
Isobar: hexose diphosphates	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	46896	LC/MS Neg	100002180	551	338.989	10404962;3934;90658350;124383956;4453;445557;718;82400		C05378,C00354,C01231	HMDB0003514,HMDB0001058
isoleucylglycine	Peptide	Dipeptide	40008	LC/MS Neg	100003169	1992	187.1088	342532	868-28-0		HMDB0028907
linoleate (18:2n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	1105	LC/MS Neg	180	5535	279.233	5280450	60-33-3	C01595	HMDB0000673,HMDB0006270
linolenate (18:3n3 or 3n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	34035	LC/MS Neg	100001337	5450	277.2173	5280933;5280934		C06426,C06427	HMDB0001388,HMDB0003073
linoleoyl ethanolamide	Lipid	Endocannabinoid	52608	LC/MS Neg	100006726	6150	322.2752	5283446	68171-52-8		HMDB0012252
malate	Energy	TCA Cycle	1303	LC/MS Neg	409	615.6	133.0143	525	6915-15-7	C00497,C00149,C00711	HMDB0000744,HMDB0031518,HMDB0000156
margarate (17:0)	Lipid	Long Chain Saturated Fatty Acid	1121	LC/MS Neg	891	5731	269.2486	10465	506-12-7		HMDB0002259
mead acid (20:3n9)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	35174	LC/MS Neg	100001472	5650	305.2486	5312531	20590-32-3		HMDB0010378
methyl glucopyranoside (alpha + beta)	Xenobiotics	Food Component/Plant	46144	LC/MS Neg	100005864	1070	193.0718	445238;3036743;2108			HMDB0029965
myristate (14:0)	Lipid	Long Chain Saturated Fatty Acid	1365	LC/MS Neg	519	5440	227.2017	11005	544-63-8	C06424	HMDB0000806
myristoleate (14:1n5)	Lipid	Long Chain Monounsaturated Fatty Acid	32418	LC/MS Neg	100001198	5346.9	225.186	5281119	544-64-9	C08322	HMDB0002000
N6-acetyllysine	Amino Acid	Lysine Metabolism	36752	LC/MS Neg	100001734	1059	187.1088	92832	692-04-6	C02727	HMDB0000206
N6-carbamoylthreonyladenosine	Nucleotide	Purine Metabolism, Adenine containing	35157	LC/MS Neg	100001415	2164	411.127	161466	24719-82-2		HMDB0041623
N6-succinyladenosine	Nucleotide	Purine Metabolism, Adenine containing	48130	LC/MS Neg	100001664	940	382.1004	165243	4542-23-8		HMDB0000912
N-acetylalanine	Amino Acid	Alanine and Aspartate Metabolism	1585	LC/MS Neg	1110	861	130.051	88064	97-69-8	C02847	HMDB0000766
N-acetyl-aspartyl-glutamate (NAAG)	Amino Acid	Glutamate Metabolism	35665	LC/MS Neg	100001612	575.3	303.0834	188803	3106-85-2	C12270	HMDB0001067
N-acetylleucine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	1587	LC/MS Neg	1082	2400	172.0979	70912	1188-21-2	C02710	HMDB0011756
N-acetylmethionine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	1589	LC/MS Neg	1083	1787	190.0543	448580	65-82-7	C02712	HMDB0011745
N-acetylphenylalanine	Amino Acid	Phenylalanine Metabolism	33950	LC/MS Neg	100001256	2597	206.0823	74839	2018-61-3	C03519	HMDB0000512
N-acetylthreonine	Amino Acid	Glycine, Serine and Threonine Metabolism	33939	LC/MS Neg	100001274	821.6	160.0615	152204	17093-74-2		HMDB0062557
N-acetylvaline	Amino Acid	Leucine, Isoleucine and Valine Metabolism	1591	LC/MS Neg	1084	1704	158.0823	66789	96-81-1		HMDB0011757
NAD+	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	5278	LC/MS Neg	1310	1434	662.1018	5892	53-84-9	C00006	HMDB0000217
N-delta-acetylornithine	Amino Acid	Urea cycle; Arginine and Proline Metabolism	43249	LC/MS Neg	100004523	858	173.0932	9920500		C00437	HMDB0003357
nervonate (24:1n9)*	Lipid	Long Chain Monounsaturated Fatty Acid	52674	LC/MS Neg	100001231	6804	365.3425	5281120	506-37-6	C08323	HMDB0002368
N-formylkynurenine	Amino Acid	Tryptophan Metabolism	64334	LC/MS Neg	186	2000	235.0724	910	1022-31-7	C02700,C02406,C15605	HMDB01200
N-formylmethionine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	2829	LC/MS Neg	194	1543.8	176.0387	439750	4289-98-9	C03145	HMDB0001015
nisinate (24:6n3)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	57810	LC/MS Neg	100015785	5657	355.2643	11792612	68378-49-4		HMDB0013025
nonadecanoate (19:0)	Lipid	Long Chain Saturated Fatty Acid	1356	LC/MS Neg	892	6068	297.2799	12591	646-30-0	C16535	HMDB0000772
N-stearoyltaurine	Lipid	Endocannabinoid	39730	LC/MS Neg	100003240	5782	390.2684	168274	63155-80-6
octadecenedioate (C18:1-DC)	Lipid	Fatty Acid, Dicarboxylate	61861	LC/MS Neg	100019978	4875	311.2228	9543674
oleate/vaccenate (18:1)	Lipid	Long Chain Monounsaturated Fatty Acid	52285	LC/MS Neg	100008930	5655	281.2486	637517;445639;5281127;5282761		C01712,C08367,C00712,C21944	HMDB0000207,HMDB0000573,HMDB0003231,HMDB0240219
O-sulfo-L-tyrosine	Xenobiotics	Chemical	45413	LC/MS Neg	100005384	990	260.0234	514186
palmitate (16:0)	Lipid	Long Chain Saturated Fatty Acid	1336	LC/MS Neg	424	5618	255.233	985	57-10-3	C00249	HMDB0000220
palmitoleate (16:1n7)	Lipid	Long Chain Monounsaturated Fatty Acid	33447	LC/MS Neg	452	5475	253.2173	445638	373-49-9	C08362	HMDB0003229
pantetheine	Cofactors and Vitamins	Pantothenate and CoA Metabolism	57555	LC/MS Neg	100001495	2765	277.1228	439322	496-65-1	C00831	HMDB0003426
penicillin G	Xenobiotics	Drug - Antibiotic	37468	LC/MS Neg	100002155	3855	333.0915	5904	69-57-8	C05551	HMDB0015186
pentadecanoate (15:0)	Lipid	Long Chain Saturated Fatty Acid	1361	LC/MS Neg	980	5521	241.2173	13849	1002-84-2;10002-84-2	C16537	HMDB0000826
phenol red	Xenobiotics	Chemical	36817	LC/MS Neg	100001724	3665.9	353.0489	4766	143-74-8	C12600
phenol sulfate	Amino Acid	Tyrosine Metabolism	32553	LC/MS Neg	100001510	2156	172.9914	74426	937-34-8	C02180	HMDB0060015
phenyllactate (PLA)	Amino Acid	Phenylalanine Metabolism	22130	LC/MS Neg	100000774	2208	165.0557	3848	828-01-3	C05607	HMDB0000779,HMDB0000563
phosphoenolpyruvate (PEP)	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	597	LC/MS Neg	463	587.3	166.9751	1005	10526-80-4	C00074	HMDB0000263
phosphopantetheine	Cofactors and Vitamins	Pantothenate and CoA Metabolism	15504	LC/MS Neg	100000328	1597	357.0891	987	NA	C01134	HMDB0001416
propionylglycine (C3)	Lipid	Fatty Acid Metabolism (also BCAA Metabolism)	31932	LC/MS Neg	100001150	960	130.051	98681	21709-90-0		HMDB0000783
prostaglandin E2	Lipid	Eicosanoid	7746	LC/MS Neg	487	4573	351.2177	5280360	363-24-6	C00584,DG00448,D00079	HMDB0001220
prostaglandin F2alpha	Lipid	Eicosanoid	19398	LC/MS Neg	100000574	4658	353.2333	5283078	551-11-1	C00639	HMDB0001139
pseudouridine	Nucleotide	Pyrimidine Metabolism, Uracil containing	33442	LC/MS Neg	821	1100	243.0623	15047	1445-07-4	C02067	HMDB0000767
pyridoxal phosphate	Cofactors and Vitamins	Vitamin B6 Metabolism	5331	LC/MS Neg	492	943	246.0173	1051	41468-25-1	C00018	HMDB0001491
pyridoxate	Cofactors and Vitamins	Vitamin B6 Metabolism	31555	LC/MS Neg	100001121	2185	182.0459	6723	82-82-6	C00847	HMDB0000017
pyridoxine (Vitamin B6)	Cofactors and Vitamins	Vitamin B6 Metabolism	608	LC/MS Neg	936	1657	168.0666	1054	58-56-0	D08454	HMDB0000239
S-adenosylhomocysteine (SAH)	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	42382	LC/MS Neg	197	1832.4	383.1143	439155	979-92-0	C00021	HMDB00939
sedoheptulose-7-phosphate	Carbohydrate	Pentose Phosphate Pathway	35649	LC/MS Neg	100001628	599.6	289.033	616	2646-35-7	C05382	HMDB0001068
S-methylcysteine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	39592	LC/MS Neg	100002749	880	134.0281	88180;7058174;24417	1187-84-4		HMDB0002108
stearate (18:0)	Lipid	Long Chain Saturated Fatty Acid	1358	LC/MS Neg	439	5872	283.2643	5281	57-11-4	C01530	HMDB0000827
sulfate*	Xenobiotics	Chemical	46960	LC/MS Neg	100002528	616	96.9601	5152822	14808-79-8	C00059	HMDB01448
taurochenodeoxycholate	Lipid	Primary Bile Acid Metabolism	18494	LC/MS Neg	1629	5250	498.2895	387316	6009-98-9	C05465	HMDB0000951
tetradecanedioate (C14)	Lipid	Fatty Acid, Dicarboxylate	35669	LC/MS Neg	100001613	3985	257.1758	13185	821-38-5		HMDB0000872
thymidine	Nucleotide	Pyrimidine Metabolism, Thymine containing	2183	LC/MS Neg	872	1963.7	241.083	5789	50-89-5	C00214	HMDB0000273
thymine	Nucleotide	Pyrimidine Metabolism, Thymine containing	604	LC/MS Neg	882	1654	125.0357	1135	65-71-4	C00178	HMDB0000262
thymol sulfate	Xenobiotics	Food Component/Plant	36095	LC/MS Neg	100001757	4410	229.054	12456386	89-83-8	C09908	HMDB0062720
TMP	Nucleotide	Pyrimidine Metabolism, Thymine containing	12023	LC/MS Neg	1248	883	321.0493	9700	33430-62-5	C00364	HMDB0001227
tyrosylglycine	Peptide	Dipeptide	41375	LC/MS Neg	100003598	1635	237.0881	7021854	673-05-5		HMDB0029105
UDP-glucuronate	Carbohydrate	Nucleotide Sugar	2763	LC/MS Neg	1097	588	579.027	17473	28053-08-9;63700-19-6	C00167	HMDB0000935
uridine	Nucleotide	Pyrimidine Metabolism, Uracil containing	606	LC/MS Neg	535	1457.6	243.0623	6029	58-96-8	C00299	HMDB0000296
uridine 5'-diphosphate (UDP)	Nucleotide	Pyrimidine Metabolism, Uracil containing	5345	LC/MS Neg	870	599.5	402.9949	6031	21931-53-3	C00015	HMDB0000295
X - 11979			47508	LC/MS Neg
X - 12015			47390	LC/MS Neg
X - 12411			46616	LC/MS Neg
X - 21342			46387	LC/MS Neg
X - 21362			46407	LC/MS Neg
X - 21796			46972	LC/MS Neg
X - 22771			48076	LC/MS Neg
X - 22776			48081	LC/MS Neg
X - 24257			52311	LC/MS Neg
X - 24952			57719	LC/MS Neg
X - 25003			61525	LC/MS Neg
xanthosine	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	15136	LC/MS Neg	100000299	1075	283.0684	64959	146-80-5	C01762	HMDB0000299
xanthosine 5'-monophosphate (xmp)	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	12024	LC/MS Neg	1251	580	363.0347	73323	25899-70-1	C00655	HMDB0001554
METABOLITES_END
#END