#METABOLOMICS WORKBENCH KDSpencer77_20230821_110949 DATATRACK_ID:4236 STUDY_ID:ST002836 ANALYSIS_ID:AN004635 PROJECT_ID:PR001776
VERSION             	1
CREATED_ON             	August 22, 2023, 12:00 pm
#PROJECT
PR:PROJECT_TITLE                 	Bacterial tryptophan metabolites increased by prebiotic galactooligosaccharide
PR:PROJECT_TITLE                 	reduce microglial reactivity and are associated with lower anxiety-like behavior
PR:PROJECT_SUMMARY               	Prebiotic galactooligosaccharides (GOS) reduce anxiety-like behaviors in mice
PR:PROJECT_SUMMARY               	and humans. However, the biological pathways behind these behavioral changes are
PR:PROJECT_SUMMARY               	not well understood. To begin to study these pathways, C57BL/6 mice were fed a
PR:PROJECT_SUMMARY               	standard diet with or without GOS supplementation for 3 weeks prior to testing
PR:PROJECT_SUMMARY               	on the open field. After behavioral testing, colonic contents and serum were
PR:PROJECT_SUMMARY               	collected for bacteriome (16S rRNA gene sequencing, colonic contents only) and
PR:PROJECT_SUMMARY               	metabolome (UPLC-MS, colonic contents and serum data) analyses. As expected, GOS
PR:PROJECT_SUMMARY               	significantly reduced anxiety-like behavior (i.e., increased time in the center
PR:PROJECT_SUMMARY               	(p < 0.05)). Time in the center was significantly correlated with serum
PR:PROJECT_SUMMARY               	methyl-indole-3-acetate (mI3A). This metabolite, which is a methylated form of
PR:PROJECT_SUMMARY               	indole-3-acetate, is derived from bacterial metabolism of tryptophan. Sequencing
PR:PROJECT_SUMMARY               	analyses showed that GOS significantly increased Akkermansia, which is known to
PR:PROJECT_SUMMARY               	metabolize both GOS and tryptophan. To test the hypothesis that mI3A can reduce
PR:PROJECT_SUMMARY               	anxiety-like behavior and affect microglial activity, we first tested mI3A
PR:PROJECT_SUMMARY               	effects on LPS-stimulated BV2 microglia. Cells treated with mI3A produced
PR:PROJECT_SUMMARY               	significantly less CCL2 and TNF-α than vehicle-treated cells (p<.05). We then
PR:PROJECT_SUMMARY               	treated mice with an intraperitoneal injection of mI3A or vehicle control, and
PR:PROJECT_SUMMARY               	found that mice given mI3A had lower CCL2 in the prefrontal cortex and
PR:PROJECT_SUMMARY               	hippocampus, as well as a reduction in a composite behavioral score in the open
PR:PROJECT_SUMMARY               	field. Together, these data support a novel pathway through which GOS reduces
PR:PROJECT_SUMMARY               	anxiety-like behaviors in mice, and suggests that the bacterial metabolite mI3A,
PR:PROJECT_SUMMARY               	which is elevated by GOS, reduces microglial CCL2, which in turn reduces
PR:PROJECT_SUMMARY               	anxiety-like behavior.
PR:INSTITUTE                     	National Center for Advancing Translational Sciences
PR:LAST_NAME                     	Spencer
PR:FIRST_NAME                    	Kyle
PR:ADDRESS                       	9800 Medical Center Dr, Rockville, MD 20850
PR:EMAIL                         	kyle.spencer@nih.gov
PR:PHONE                         	989-708-4858
#STUDY
ST:STUDY_TITLE                   	Bacterial tryptophan metabolites increased by prebiotic galactooligosaccharide
ST:STUDY_TITLE                   	reduce microglial reactivity and are associated with lower anxiety-like behavior
ST:STUDY_TITLE                   	(Intestine)
ST:STUDY_SUMMARY                 	Prebiotic galactooligosaccharides (GOS) reduce anxiety-like behaviors in mice
ST:STUDY_SUMMARY                 	and humans. However, the biological pathways behind these behavioral changes are
ST:STUDY_SUMMARY                 	not well understood. To begin to study these pathways, C57BL/6 mice were fed a
ST:STUDY_SUMMARY                 	standard diet with or without GOS supplementation for 3 weeks prior to testing
ST:STUDY_SUMMARY                 	on the open field. After behavioral testing, colonic contents and serum were
ST:STUDY_SUMMARY                 	collected for bacteriome (16S rRNA gene sequencing, colonic contents only) and
ST:STUDY_SUMMARY                 	metabolome (UPLC-MS, colonic contents and serum data) analyses. As expected, GOS
ST:STUDY_SUMMARY                 	significantly reduced anxiety-like behavior (i.e., increased time in the center
ST:STUDY_SUMMARY                 	(p < 0.05)). Time in the center was significantly correlated with serum
ST:STUDY_SUMMARY                 	methyl-indole-3-acetate (mI3A). This metabolite, which is a methylated form of
ST:STUDY_SUMMARY                 	indole-3-acetate, is derived from bacterial metabolism of tryptophan. Sequencing
ST:STUDY_SUMMARY                 	analyses showed that GOS significantly increased Akkermansia, which is known to
ST:STUDY_SUMMARY                 	metabolize both GOS and tryptophan. To test the hypothesis that mI3A can reduce
ST:STUDY_SUMMARY                 	anxiety-like behavior and affect microglial activity, we first tested mI3A
ST:STUDY_SUMMARY                 	effects on LPS-stimulated BV2 microglia. Cells treated with mI3A produced
ST:STUDY_SUMMARY                 	significantly less CCL2 and TNF-α than vehicle-treated cells (p<.05). We then
ST:STUDY_SUMMARY                 	treated mice with an intraperitoneal injection of mI3A or vehicle control, and
ST:STUDY_SUMMARY                 	found that mice given mI3A had lower CCL2 in the prefrontal cortex and
ST:STUDY_SUMMARY                 	hippocampus, as well as a reduction in a composite behavioral score in the open
ST:STUDY_SUMMARY                 	field. Together, these data support a novel pathway through which GOS reduces
ST:STUDY_SUMMARY                 	anxiety-like behaviors in mice, and suggests that the bacterial metabolite mI3A,
ST:STUDY_SUMMARY                 	which is elevated by GOS, reduces microglial CCL2, which in turn reduces
ST:STUDY_SUMMARY                 	anxiety-like behavior.
ST:INSTITUTE                     	National Center for Advancing Translational Sciences
ST:LAST_NAME                     	Spencer
ST:FIRST_NAME                    	Kyle
ST:ADDRESS                       	9800 Medical Center Dr, Rockville, MD 20850
ST:EMAIL                         	kyle.spencer@nih.gov
ST:PHONE                         	989-708-4858
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	NACH-00282	GROUP_ID:GOS	
SUBJECT_SAMPLE_FACTORS           	-	NACH-00283	GROUP_ID:GOS	
SUBJECT_SAMPLE_FACTORS           	-	NACH-00284	GROUP_ID:GOS	
SUBJECT_SAMPLE_FACTORS           	-	NACH-00285	GROUP_ID:GOS	
SUBJECT_SAMPLE_FACTORS           	-	NACH-00286	GROUP_ID:GOS	
SUBJECT_SAMPLE_FACTORS           	-	NACH-00287	GROUP_ID:GOS	
SUBJECT_SAMPLE_FACTORS           	-	NACH-00288	GROUP_ID:CON	
SUBJECT_SAMPLE_FACTORS           	-	NACH-00289	GROUP_ID:CON	
SUBJECT_SAMPLE_FACTORS           	-	NACH-00290	GROUP_ID:CON	
SUBJECT_SAMPLE_FACTORS           	-	NACH-00291	GROUP_ID:CON	
SUBJECT_SAMPLE_FACTORS           	-	NACH-00292	GROUP_ID:CON	
SUBJECT_SAMPLE_FACTORS           	-	NACH-00293	GROUP_ID:CON	
#COLLECTION
CO:COLLECTION_SUMMARY            	After euthanasia the colonic contents of the mice were collected and sent to
CO:COLLECTION_SUMMARY            	Metabolon Inc for UPLC-MS Analysis.
CO:SAMPLE_TYPE                   	Intestine
#TREATMENT
TR:TREATMENT_SUMMARY             	The mice were fed either a control diet or a diet supplemented with 10%
TR:TREATMENT_SUMMARY             	galactooligosaccharide for 3 weeks. After the 3 weeks had elapsed the mice were
TR:TREATMENT_SUMMARY             	euthanized and the colonic contents were collected.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	The colonic contents were sent to Metabolon who then performed the sample
SP:SAMPLEPREP_SUMMARY            	preparation prior to UPLC-MS analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	High pH (LC/MS Neg)
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                     	-
CH:SOLVENT_B                     	-
CH:FLOW_GRADIENT                 	-
CH:FLOW_RATE                     	-
CH:COLUMN_TEMPERATURE            	-
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#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 Neg)
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Relative Abundance
MS_METABOLITE_DATA_START
Samples	NACH-00282	NACH-00283	NACH-00284	NACH-00285	NACH-00286	NACH-00287	NACH-00288	NACH-00289	NACH-00290	NACH-00291	NACH-00292	NACH-00293
Factors	GROUP_ID:GOS	GROUP_ID:GOS	GROUP_ID:GOS	GROUP_ID:GOS	GROUP_ID:GOS	GROUP_ID:GOS	GROUP_ID:CON	GROUP_ID:CON	GROUP_ID:CON	GROUP_ID:CON	GROUP_ID:CON	GROUP_ID:CON
(12 or 13)-methylmyristate (a15:0 or i15:0)	0.7565	0.3695	1.875	1.2408	0.217	2.0199	1.5979	1.2063	0.8349	1.1651	0.5201	0.355
(14 or 15)-methylpalmitate (a17:0 or i17:0)	0.2963	2.6826	1.4218	1.0186	2.2046	1.028	0.8414	0.4584	0.3984	0.9814	2.3563	0.2028
(16 or 17)-methylstearate (a19:0 or i19:0)	0.3848	3.9203	1.7801	0.5697	3.3573	0.6732	1.0632	0.9368	0.5429	1.4495	3.2278	0.1638
(3'-5')-adenylyladenosine*	1.1188	1.5617	2.1763	1.8733	0.991	1.009	0.9377	0.6494	0.7616	2.0022	0.9887	0.399
(3'-5')-adenylylcytidine	0.8373	1.4521	1.0373	1.2761	1.5132	0.4016	0.4016	0.4016	0.4016	0.851	0.9627	0.4016
(3'-5')-adenylylguanosine*	1.4455	1.3445	3.3032	2.4918	0.8381	0.4686	0.9681	0.6991	0.9487	1.4688	1.0319	0.4625
(3'-5')-adenylyluridine	0.964	1.6076	1.3352	1.5348	1.7227	0.5991	0.662	0.3822	0.596	1.036	1.3333	0.3159
(3'-5')-cytidylylcytidine*	2.2233	0.837	1.163	0.4828	1.6174	0.6991	0.4828	0.4828	0.4828	0.4828	0.4828	0.4828
(3'-5')-cytidylylguanosine	1.6847	0.4582	1.5993	0.5736	0.4582	0.4582	0.4582	0.4582	0.4582	1	0.4582	0.4582
(3'-5')-cytidylyluridine*	2.3722	1.6073	1.7752	1	1.2436	0.9737	0.9381	0.8068	0.9738	1.3769	0.418	0.418
(3'-5')-guanylylcytidine	1	1.1139	1.027	0.8953	0.9715	0.8953	0.8953	0.8953	0.8953	0.8953	0.8953	0.8953
(3'-5')-guanylyluridine	0.7966	1.2992	2.7181	2.2724	1	0.5061	0.5061	0.5061	0.7656	0.6158	1.0798	0.5061
(3'-5')-uridylylcytidine*	1.4486	1.2675	1	0.7748	2.3616	0.627	0.6794	0.7084	0.644	1.286	1.107	0.627
(3'-5')-uridylylguanosine	2.3238	0.6158	2.513	1.0127	0.6158	0.641	0.6836	0.9519	1	2.302	0.6158	0.6158
(3'-5')-uridylyluridine	1.6372	1.3413	1	0.8402	1.4934	1.0539	0.4347	0.4053	0.677	1.3713	0.7197	0.4053
1,5-anhydroglucitol (1,5-AG)	1.1934	3.9663	0.996	0.9892	7.411	1.004	0.7676	1.4281	0.3526	0.7408	2.8471	0.4047
1-arachidonoyl-GPC (20:4n6)*	0.1399	4.13	0.2435	0.1399	6.5106	0.192	0.3118	1.5752	0.1399	1	7.7624	0.1399
1-arachidonoyl-GPE (20:4n6)*	0.3915	5.2082	1.2496	0.4037	10.6392	0.7504	0.6826	2.8473	0.4986	2.3691	7.8461	0.1893
1-arachidonoyl-GPI (20:4)*	0.6722	0.6722	0.6722	0.6722	1.3278	0.6722	0.6722	0.6722	0.6722	0.6722	0.6722	0.6722
1-arachidonylglycerol (20:4)	0.1736	44.781	1.6231	0.3769	38.6317	0.2773	0.2606	2.0452	0.1622	2.164	50.9285	0.0742
1-carboxyethylisoleucine	0.4166	1.3481	0.4166	0.4166	1.2646	0.4166	0.4166	0.4166	0.4166	0.4166	0.7354	0.4166
1-carboxyethylleucine	0.2449	1.2931	0.2449	0.2449	1.6007	0.2449	0.2449	0.2449	0.2449	0.2449	0.7069	0.2449
1-carboxyethylphenylalanine	0.3086	1.3587	0.3086	0.3086	1.5975	0.3086	0.3086	0.3086	0.3086	0.3086	0.6413	0.3086
1-carboxyethyltyrosine	0.6405	0.6405	0.6405	0.6405	1.3595	0.6405	0.6405	0.6405	0.6405	0.6405	0.6405	0.6405
1-carboxyethylvaline	0.2255	1.6318	0.2255	0.2255	2.0112	0.2255	0.2255	0.2255	0.2255	0.2255	0.3682	0.2255
1-dihomo-linolenylglycerol (20:3)	0.0721	23.8096	1.3247	0.6753	13.9288	0.6554	0.2234	2.4496	0.172	2.0683	30.917	0.1078
1-dihomo-linoleoylglycerol (20:2)	0.0886	6.0984	0.5733	0.0886	4.2173	0.0886	0.0886	0.425	0.0886	1	6.1902	0.0886
1-docosahexaenoylglycerol (22:6)	0.0788	10.4417	0.648	0.0788	4.9471	0.0788	0.0788	0.1755	0.0788	1	16.9262	0.0788
1-heptadecenoylglycerol (17:1)*	0.1083	11.8467	0.6218	0.1083	4.7818	0.1083	0.1083	0.2388	0.1083	1	21.0062	0.1083
1-linolenoylglycerol (18:3)	0.0175	40.5615	1.1166	0.0175	17.7009	0.0505	0.0175	0.3885	0.0175	0.8834	69.6379	0.0175
1-linoleoyl-GPA (18:2)*	1.1707	0.4331	0.4331	0.8293	0.4331	1.8583	0.4331	0.4331	1.2207	0.4331	0.4331	0.5915
1-linoleoyl-GPC (18:2)	0.2272	12.641	1	0.5996	29.2912	0.7398	0.7401	2.8865	0.6752	1.6376	22.3097	0.2272
1-linoleoyl-GPE (18:2)*	0.1486	4.4235	1.098	0.3508	7.8114	0.902	0.6955	1.5098	0.4488	1.569	4.7882	0.0855
1-linoleoyl-GPG (18:2)*	0.5191	0.4499	0.6277	0.4499	7.41	0.4499	1	0.4499	1.1363	0.4499	3.4404	0.4499
1-linoleoyl-GPI (18:2)*	0.8702	1	0.8702	0.8702	0.8702	0.8702	0.8702	0.8702	0.8702	0.8702	1.5496	0.8702
1-linoleoylglycerol (18:2)	0.0397	103.878	6.7259	0.1112	57.0905	0.2657	0.1225	1.7343	0.0271	7.7388	147.8075	0.0301
1-margaroylglycerol (17:0)	0.4368	3.4705	1.2237	0.7763	2.3673	1.508	0.4115	0.3149	0.482	1.328	4.1865	0.3606
1-meadoylglycerol (20:3n9)*	0.0657	2.4641	0.237	0.0657	1.763	0.0657	0.0657	0.1766	0.0657	0.0657	2.9183	0.0657
1-methyl-beta-carboline-3-carboxylic acid	1.5662	0.8857	1.9035	1.6933	0.4856	2.1579	0.7909	1	0.7181	0.4856	0.4856	0.4856
1-myristoylglycerol (14:0)	0.5624	21.5088	3.2256	0.5946	10.5318	0.9167	0.512	1.0833	0.3729	2.9884	36.2587	0.2266
1-oleoyl-GPG (18:1)*	1.2312	0.3005	0.3403	0.36	2.4974	2.2908	1.968	0.8237	2.1018	1	0.6458	0.3005
1-oleoyl-GPI (18:1)	0.1173	13.9561	0.4471	0.1173	14.0749	0.1173	0.1173	1	0.1173	0.8166	18.6742	0.1173
1-oleoyl-GPS (18:1)	0.3618	3.8626	0.4138	0.3618	9.2718	0.9653	0.3872	2.9918	0.3618	1	6.5097	0.3618
1-oleoylglycerol (18:1)	0.0716	112.3126	8.8492	0.1589	62.9162	0.5214	0.133	1.4786	0.1798	10.2636	156.7868	0.0472
1-palmitoleoylglycerol (16:1)*	0.0283	41.9467	1.5618	0.0272	12.1755	0.0957	0.0215	0.5359	0.0215	1.4641	50.654	0.0215
1-palmitoyl-galactosylglycerol (16:0)*	1.1599	0.215	1.5887	1	0.498	3.4483	1.7391	0.215	0.8306	1.3849	0.2877	0.3892
1-palmitoyl-GPA (16:0)	3.8998	0.4933	1.7642	4.1095	1.7505	11.6748	0.8392	1	0.5862	0.9306	0.4933	0.7398
1-palmitoyl-GPG (16:0)*	1.0025	2.0673	0.9975	0.5122	5.1661	1.9557	1.1166	0.9656	0.9009	0.8509	2.363	0.2196
1-palmitoyl-GPI (16:0)	1.2615	7.1101	0.7047	0.6649	12.8903	0.4693	1.1543	2.6363	0.8457	0.6245	12.6416	0.3046
1-palmitoyl-GPS (16:0)*	0.2794	0.2794	1.6803	0.6377	2.222	1.8537	0.6419	1.3147	0.5722	0.6853	1.3456	0.2794
1-palmitoylglycerol (16:0)	0.3368	39.1163	5.9083	0.3542	20.8366	0.7437	0.3964	1.2563	0.3286	7.1921	54.534	0.2315
1-pentadecanoylglycerol (15:0)	0.3402	2.4121	1.1127	0.9469	1.6815	1.0531	0.6498	0.5558	0.3006	1.3939	2.8853	0.2693
1-stearoyl-GPA (18:0)	3.0767	0.8012	1.1988	4.6411	2.4995	12.3975	0.7958	0.5368	0.4143	1.3083	0.5807	0.76
1-stearoyl-GPG (18:0)	1.1963	1.0273	0.9727	0.7192	2.3668	3.2713	1.0392	0.5262	1.057	0.8653	0.9586	0.3545
1-stearoyl-GPI (18:0)	0.9904	4.5987	1.0096	0.8262	11.337	0.7059	1.0304	2.8706	0.705	0.8472	7.6572	0.403
1-stearoyl-GPS (18:0)*	0.3252	2.5225	0.9351	1.2033	11.4161	0.9435	0.7388	3.0956	0.4731	1.0565	3.6155	0.2327
10-heptadecenoate (17:1n7)	0.8231	19.3491	3.6767	0.536	11.6611	1.0244	0.8531	0.9756	0.584	4.4277	16.5048	0.178
10-hydroxystearate	1.2068	0.8048	1.2888	0.6253	0.4288	2.612	3.202	0.4288	1.2034	0.8329	0.5079	1
10-nonadecenoate (19:1n9)	0.6503	27.4853	5.5551	0.5117	20.6007	0.9149	0.7688	1.0851	0.6083	4.9047	25.8071	0.1476
12,13-DiHOME	1.2044	5.107	0.8153	0.4827	8.1051	1	0.5773	0.9106	0.4637	1.3457	4.4476	0.4637
12-dehydrocholate	0.7991	0.1305	3.7562	1.2265	0.3715	0.8058	0.2894	0.2004	2.2127	1.1942	1.4899	3.5857
12-HETE	1.3385	7.1008	0.7745	0.7141	11.1459	0.3832	0.6921	2.5658	0.8719	1.1281	5.0814	0.5684
12-ketolithocholate	0.7619	0.9017	1.7202	2.0434	0.4323	1.5502	0.6485	0.9715	1.7646	0.6001	1.0285	2.2237
13-HODE + 9-HODE	0.4644	4.6873	1.0528	0.3002	4.803	0.3108	0.9094	1.1261	0.9472	2.1294	5.3069	0.8189
16-hydroxypalmitate	1.1047	6.1212	0.8953	0.7938	4.1699	1.2943	0.8728	0.6401	0.6504	1.3265	3.063	0.5221
18-methylnonadecanoate (i20:0)	0.2662	1.2985	1.124	0.7545	1.0206	0.8256	1.3365	1.1945	0.5036	0.9794	1.3093	0.169
2'-deoxyguanosine	1.6112	0.8894	1.7263	2.5047	0.8215	1.386	0.7982	2.7482	1.0163	0.9837	0.7892	0.6758
2'-deoxyinosine	1.0822	0.9532	1.1806	1.568	1.0989	1.0468	0.5732	1.3225	0.7022	0.8324	0.7011	0.5952
2'-deoxyuridine	1.1758	1.1386	0.9999	1.1606	1.0369	1.3294	0.6478	1.0001	0.8913	0.9687	0.6825	0.4768
2'-O-methyluridine	0.4831	0.8873	0.4831	1.145	1.3273	0.4831	0.9385	0.4831	1	1.2617	0.4831	0.4831
2-arachidonoylglycerol (20:4)	0.1107	1.8778	0.1107	0.1107	1.8363	0.1107	0.1107	0.158	0.1107	0.1637	2.5943	0.1107
2-dihomo-linoleoylglycerol (20:2)*	0.1164	1.5919	0.5805	0.1164	1.1256	0.1164	0.1164	1	0.1164	0.9496	2.4574	0.1164
2-heptadecenoylglycerol (17:1)*	0.3317	1.113	0.5394	0.3317	1.132	0.3317	0.3317	0.3317	0.3317	0.887	3.1244	0.3317
2-hydroxy-3-methylvalerate	0.5525	0.981	0.5525	0.5525	1.019	0.5525	0.5525	0.5525	0.5525	0.5525	1.073	0.5525
2-hydroxyarachidate*	0.8749	0.6754	1.2908	1.6501	0.6633	2.1773	1.46	0.9716	1.0284	1.605	0.6349	0.6162
2-hydroxybehenate	0.9783	0.5826	1.3416	1.734	0.5741	2.2328	1.4787	1.0217	0.9031	1.6789	0.446	0.7535
2-hydroxymyristate	0.6041	0.5662	1.032	1.4386	1.0367	1.3032	1.4788	0.968	0.7763	1.383	0.5804	0.7266
2-hydroxynervonate*	0.932	0.4124	1.2265	1.2703	0.4278	1.5118	1.284	0.9807	1.0193	1.5004	0.3218	0.7339
2-hydroxypalmitate	0.3981	0.6988	1.3004	2.205	0.6536	1.5602	1.7215	1.3639	0.6996	1.7984	0.4157	0.6038
2-hydroxysebacate	0.2319	0.3277	0.3199	0.4676	0.1161	0.536	1.7122	1.464	1.9193	3.2508	1.6784	2.5825
2-hydroxystearate	0.7448	0.6923	1.372	1.9171	0.7496	2.2017	1.4573	1.0376	0.9624	1.4556	0.5881	0.6247
2-linoleoylglycerol (18:2)	0.1012	60.1914	6.4034	0.0986	27.3943	0.3171	0.1226	1.6829	0.0523	7.3177	88.3733	0.0361
2-methylcitrate/homocitrate	1.2435	0.7565	0.6673	0.6679	2.327	2.873	0.6673	0.6673	0.6673	0.6673	0.6673	0.6673
2-myristoylglycerol (14:0)	0.8132	9.9069	2.7648	0.5248	5.9366	0.8651	0.5785	1	0.3643	2.9649	19.2425	0.3643
2-oleoylglycerol (18:1)	0.0774	32.218	6.8063	0.1297	18.4885	0.4578	0.1042	1.5422	0.1209	8.4408	53.6536	0.0299
2-oxindole-3-acetate	0.9761	0.59	1.0239	0.9485	0.3264	1.3477	0.8486	0.9747	1.6158	1.4398	1.1784	1.2333
2-palmitoleoylglycerol (16:1)*	0.0407	13.5859	0.8913	0.0407	4.5358	0.0407	0.0407	0.4303	0.0407	1	17.952	0.0407
2-palmitoyl-galactosylglycerol (16:0)*	0.9634	0.3087	1.1457	1.0366	0.5211	5.4082	2.2531	0.5603	0.9147	2.398	0.3087	0.3087
2-palmitoyl-GPC (16:0)*	0.0872	1.5282	0.0872	0.1153	3.1643	0.0872	0.0872	0.6114	0.0872	0.0872	1.3886	0.0872
2-palmitoylglycerol (16:0)	0.2816	9.3088	4.5317	0.345	5.6427	0.9524	0.3397	1.0476	0.1957	6.5055	17.2852	0.1027
2-stearoyl-GPE (18:0)*	0.4445	3.9032	1.1705	1.0219	10.3309	0.5842	0.9781	2.4195	0.6114	0.6323	5.4912	0.2734
3,4-methylene heptanoylglycine	0.59	0.59	0.59	6.6633	1	0.59	0.59	0.59	0.59	0.59	0.59	0.59
3-(3-hydroxyphenyl)propionate	0.8525	1.2024	2.2204	3.4283	0.3674	1.7783	0.3674	0.5099	1	0.3797	4.7682	0.5812
3-(4-hydroxyphenyl)lactate	0.3463	1.6609	1.0408	2.6887	1.7398	0.3463	0.9306	0.5678	0.5514	1	1.4894	0.7763
3-(4-hydroxyphenyl)propionate	0.8827	1.1918	1.7051	1.7698	0.5323	1.3793	1.1173	0.4504	0.5833	0.303	2.885	0.4368
3-dehydrocholate	1.6277	0.1607	8.4874	0.1607	0.6201	0.1607	0.1607	0.1607	1.2612	0.1607	0.9553	1
3-dehydrodeoxycholate	0.7499	0.6982	1.5208	1.8608	0.4477	1.4585	0.8404	0.9404	1.4492	0.9257	1.0596	2.6581
3-deoxyoctulosonate	1.4711	0.9061	1.0939	2.3173	0.6337	2.5987	0.8287	0.8719	1.3103	1.8963	0.6216	0.8925
3-hydroxybehenate*	0.9128	0.3712	1.4684	0.9474	0.1463	1.6432	1.8394	0.1463	1.0526	1.2398	0.1463	0.5158
3-hydroxyhexanoate	0.6315	2.1299	0.6033	0.5854	4.2024	0.5912	0.5854	1.9863	0.5854	0.5854	1.3685	0.5854
3-hydroxymargarate	0.534	0.1429	0.8964	1.2753	0.5333	1.3611	2.7637	2.136	1.1036	1.2396	0.4219	0.6775
3-hydroxymargaroylglycine	1	0.4918	2.5005	1.15	0.4272	0.8853	2.3297	1.9328	1.0739	0.4272	0.5931	0.5321
3-hydroxyoctanoate	0.5167	1.256	0.5167	0.5167	1.4394	0.6257	0.5167	0.8753	0.5167	0.5167	1.1247	0.5167
3-hydroxypalmitate	0.4581	0.2238	1.2072	1.0807	0.5571	0.9193	1.9143	1.7509	1.2779	1.2144	0.7249	0.6288
3-hydroxystearate	0.564	0.2989	1.1264	0.6238	1.5211	1.5694	0.9841	1	0.9839	1.2538	1.0168	0.2989
3-indoleglyoxylic acid	1.3041	0.6313	1.0805	0.8254	0.6313	1.3166	1.1681	0.805	0.6313	1.2198	0.9195	0.9038
3-indoxyl sulfate	0.311	2.7327	0.311	4.7893	1.165	0.311	0.311	0.311	0.311	0.835	0.7765	0.311
3-methyl-2-oxovalerate	1.3463	0.4904	0.625	0.9212	0.4086	1.4056	0.9399	1.4527	1.9727	1.2173	0.7145	1.0601
3-phenylpropionate (hydrocinnamate)	1.3095	0.6983	0.5502	1.4393	1.1237	4.937	0.9416	1.0584	1.6367	0.588	0.5893	0.7663
3b-hydroxy-5-cholenoic acid	1.6165	0.3334	0.5095	2.2066	0.309	1.114	0.886	0.817	1.1375	1.2356	0.6078	1.6016
3beta-hydroxy-5-cholestenoate	1.2758	0.2721	0.7759	0.4391	0.2721	0.2721	0.4985	0.2721	2.0583	1	3.3516	3.4921
4-hydroxybenzoate	0.6431	1.2726	0.7659	1.1309	0.4193	1.7286	0.5971	1.0723	0.6808	0.9277	1.5685	2.1196
4-hydroxycinnamate	1	0.9945	2.5485	6.1378	0.1041	18.7177	0.1041	0.8962	0.3591	2.3523	1.3275	0.5761
4-hydroxymandelate	0.4035	0.4035	0.4035	1.797	0.4035	1.5779	1.0597	0.9132	1.066	0.7702	0.6803	1
4-hydroxyphenylacetate	0.5161	1.1187	1.6888	0.7416	0.5812	0.4793	1.2795	0.8813	1.1751	0.3556	1.4174	2.2611
4-hydroxyphenylpyruvate	1.4857	0.4421	0.6806	1.0465	0.4669	1.6994	1.0734	1.016	1.7886	0.984	0.4376	0.8383
4-methyl-2-oxopentanoate	1.1277	0.4419	0.5733	0.9775	0.36	1.305	1.0807	1.2248	1.7916	1.0225	0.6633	0.9303
4-methylthio-2-oxobutanoate	1.6145	0.2303	0.8179	1.311	0.2303	3.1969	1	0.5359	1.7564	1.4592	0.2761	0.8306
4-thiouracil	1.7837	1	0.7617	0.7617	0.7617	1.3485	1.0227	0.7617	0.9958	0.8174	0.7617	0.7617
5,6-dihydrouridine	0.8751	1.3558	1.3805	1.6532	1.221	0.9443	0.7134	0.9934	1.0066	1.809	0.5818	0.2263
5-dodecenoate (12:1n7)	0.36	3.7201	1.6058	0.3194	3.0572	0.5014	0.6699	0.2017	0.28	1.3781	2.9524	1.3301
5-methyluridine (ribothymidine)	1.3558	0.6501	1.6367	0.9321	0.7604	1.1008	0.9599	1.114	1.3514	1.0401	0.9459	0.6146
5-oxoproline	0.9161	4.1581	0.4307	1.1253	11.569	1.1519	0.6268	1.0609	0.807	0.9391	3.3449	0.7625
6-beta-hydroxylithocholate	0.8184	0.4972	1.6974	1.1816	0.4654	0.3824	0.6647	0.4445	1.8513	1.3439	1.5721	2.8127
6-oxolithocholate	1.2434	0.9803	2.1225	1.9369	0.5305	1.5658	0.2324	0.7349	1.0197	0.5807	0.6826	1.5496
7,12-diketolithocholate	1.1709	0.9655	3.6821	0.7386	0.6978	0.5062	0.5107	0.2471	1.7412	1.0345	1.7442	4.8949
7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca)	0.5278	0.7125	0.8804	1.5561	0.6	1.8696	1.277	0.9836	1.2148	1.0164	0.8564	1.6172
7-ketodeoxycholate	1.1681	0.7141	2.2287	1.2343	0.8319	0.5869	0.6024	0.4035	1.5339	0.4531	1.3356	3.5109
9,10-DiHOME	2.1578	2.677	0.6803	0.311	3.4944	0.9478	0.9408	1.0385	1.0956	0.4932	2.5439	0.9615
9,10-DiHOME sulfate	0.4212	0.216	1.1842	0.6499	0.216	0.847	1.048	1	1.1724	1.3278	0.5413	1.2993
aconitate [cis or trans]	0.4834	2.2551	0.4479	1.7948	6.4261	2.7318	0.209	0.209	0.209	0.6553	1.3447	0.4543
adrenate (22:4n6)	0.5741	8.1391	1.6633	0.7257	12.8824	1.0037	0.4856	0.9963	0.5339	1.8623	12.83	0.1849
alpha-muricholate	0.3677	0.8227	3.3388	1.4634	0.5356	0.5103	0.7163	0.7261	1.9075	1.1773	1.4845	2.1487
arachidate (20:0)	0.3467	2.1457	1.1066	0.8205	2.1074	0.9626	1.3427	0.9197	0.5934	1.0374	2.2307	0.246
arachidonate (20:4n6)	0.594	4.559	1.2675	0.5218	6.734	0.6465	0.6187	2.0115	0.7325	2.078	6.2054	0.2842
azelate (C9-DC)	0.1897	0.375	0.3234	0.2337	0.2999	0.2766	1.625	2.05	2.3039	2.6099	1.9083	1.8042
benzoate	0.9271	0.4871	2.6038	1.0374	2.0086	1.7465	1.3014	1.4431	0.9626	0.7235	0.5726	0.9176
beta-muricholate	1.4478	0.9175	1.4725	1.2869	0.6462	0.7665	0.8703	0.7158	1.4518	0.9706	1.0294	2.2819
biopterin	1.9971	0.7576	0.5009	1.2948	0.7495	1.8558	1	0.5009	0.8349	1.557	0.8565	1.0826
branched chain 14:0 dicarboxylic acid**	0.5635	0.5635	0.5635	0.5635	1.5172	3.1214	0.5635	0.5635	0.5635	0.5965	1	0.5635
butyrate (4:0)	1.9825	0.316	1.8624	0.8647	0.7118	3.7792	1.4379	0.6416	1.6713	0.4602	0.7485	1.1353
caprate (10:0)	0.741	3.2861	1.9241	0.6935	3.5946	0.7602	0.6448	0.9922	0.8392	1.2246	2.7519	1.0078
caproate (6:0)	1.6061	1.0189	1.9766	0.9811	0.8655	1.1812	0.8181	1.2539	0.6207	0.7717	1.7599	0.8971
caprylate (8:0)	1.0502	0.828	2.5522	1.2021	1.1616	1.1708	0.9498	1.9969	0.6952	0.8014	0.7962	0.7489
chenodeoxycholate	1.0979	0.8283	1.0731	1.2212	0.9269	0.5656	0.7715	0.4876	2.0859	0.8913	1.439	2.7553
chenodeoxycholic acid sulfate (1)	0.5643	0.5643	0.5643	2.109	1	0.5643	0.5643	1.515	0.5643	0.5643	0.9906	0.5643
chenodeoxycholic acid sulfate (3)	0.2936	0.6086	1.339	1.4676	0.4384	0.2936	0.7479	10.7432	1	2.4097	0.8073	1.3439
cholate	1.0825	0.5341	5.2507	0.9175	1.0897	0.3136	0.6456	0.0659	2.6731	0.3677	2.4873	3.4005
cholate sulfate	0.0243	0.4943	1.051	2.666	0.515	0.5713	0.5127	7.9833	0.949	3.2054	1.1017	1.8517
cinnamoylglycine	0.6248	0.6248	0.6248	7.0307	1	0.6248	0.6248	0.6248	0.6248	0.6248	0.6248	0.6248
cis-4-decenoate (10:1n6)*	0.6241	0.7234	0.6241	0.6241	1	0.6241	0.6241	0.6241	0.6241	1.015	1.7266	0.6241
citrate	1.1785	4.4841	0.5725	2.0418	14.0136	3.0131	0.6769	0.4743	0.6248	0.7181	1.987	0.8215
cysteine s-sulfate	0.7988	1.4327	1.6819	0.8977	0.9482	3.1047	0.9795	1.2964	0.7298	1.561	1.0205	0.6026
daidzein	0.679	0.806	1.2923	1.3057	0.6154	1.4657	1.0249	1.3347	1.2072	0.928	0.9751	0.8349
dehydrolithocholate	0.9868	0.9161	1.2467	1.6521	0.5254	2.0939	0.739	1.0132	1.3443	0.9399	0.6534	1.17
deoxycholate	0.843	0.5522	1.1974	1.7014	0.727	0.7602	0.9744	0.5484	1.2871	1.4124	1.0256	2.5888
digalactosylglycerol*	1	0.8749	0.8749	0.8749	0.8749	3.0934	0.9579	0.8749	1.0658	0.9901	0.8749	1.9466
dihomo-linoleate (20:2n6)	0.4694	8.3574	1.69	0.6326	6.4345	1.0968	0.9032	0.5556	0.7478	1.8496	8.5881	0.1444
dihomo-linolenate (20:3n3 or n6)	0.4025	5.9033	1.0508	0.674	4.4246	0.9492	0.771	1.2597	0.7509	1.6177	6.4013	0.2769
dihydrocaffeate	1.89	2.1888	0.9835	1.2378	0.3825	1.9306	0.523	1.0165	0.7572	0.4524	6.6055	0.5449
dihydroferulate	0.2898	0.7547	1.1498	1	0.2725	2.3007	0.2725	0.2725	0.2725	0.2725	1.0137	0.2725
DIMBOA	0.8383	0.9061	0.9173	1	0.7912	0.7912	1.3499	2.4366	1.0904	0.8889	1.8458	1.8441
docosadienoate (22:2n6)	0.4481	5.5848	1.6063	0.9478	3.9795	0.8707	1.0522	0.75	0.4125	1.6244	4.7976	0.1661
docosahexaenoate (DHA; 22:6n3)	0.3179	7.6757	1.4706	0.4113	11.8565	0.4853	0.5294	1.8208	0.512	3.035	10.4573	0.2304
docosapentaenoate (n3 DPA; 22:5n3)	0.2247	13.3157	1.5484	0.447	13.4904	0.799	0.8326	1.1674	0.6363	2.9533	15.6163	0.3139
docosapentaenoate (n6 DPA; 22:5n6)	0.9929	4.6947	1.4132	0.7141	5.319	0.8995	0.6147	1.0071	0.5065	2.5151	5.8368	0.2332
docosatrienoate (22:3n6)*	0.8042	1.8205	0.9855	1.0145	1.4728	2.257	0.6475	0.3067	0.784	1.2692	2.828	0.1655
dodecanedioate (C12-DC)	0.8708	0.81	0.7228	0.5602	0.8992	1.3083	1.1008	3.3577	3.806	2.4012	0.7829	3.183
dodecenedioate (C12:1-DC)*	0.4855	1.1431	1.2186	0.4887	1.305	1.0869	0.7531	1.5009	0.7853	0.9131	1.7424	0.6971
eicosanedioate (C20-DC)	1.1381	1.0136	0.4798	1.183	1.3152	0.8628	0.7612	0.738	1.0919	0.9864	1.2867	0.909
eicosapentaenoate (EPA; 20:5n3)	0.4119	4.0124	1.3775	0.4947	4.6791	0.5247	0.5447	1.5135	0.6225	2.0954	5.4407	0.3313
eicosenoate (20:1)	0.3497	11.3042	2.8547	0.4333	9.2579	0.7117	1.1117	0.8883	0.559	2.6237	12.0588	0.1642
enterodiol	0.3366	0.3366	0.3593	1.3385	0.3366	1.6991	0.3366	0.3366	0.3366	0.3366	1	0.3366
enterolactone	0.3134	1.378	0.5445	1.3544	1.9709	1.5919	0.4179	0.7961	1	0.9736	1.977	0.3134
erucate (22:1n9)	0.3693	2.1697	1.239	0.649	2.0929	0.9835	1.3068	0.8952	0.627	1.0165	2.5593	0.2406
erythrose	1.0208	1.3172	0.8045	1.6998	0.9792	1.5039	0.3385	0.6805	1.4346	1.7926	0.4454	0.3357
ferulate	0.7399	0.8687	1.2403	3.4121	0.3232	5.6722	0.3232	0.7963	0.6836	1.1313	1.3782	0.3232
flavin adenine dinucleotide (FAD)	1	1.2187	0.6425	0.6425	4.9662	0.983	0.6425	0.6425	0.6425	0.6425	0.6425	0.6425
flavin mononucleotide (FMN)	0.2632	1	0.2632	0.3151	3.3164	1.2515	0.2632	0.2632	0.2632	0.2632	0.2632	0.2632
gamma-CEHC	0.1368	3.2707	3.0933	2.4403	3.3078	3.1594	0.6942	0.408	1.1276	0.3959	0.8724	0.7337
genistein	0.4812	0.6098	1.0702	1.2198	0.4812	0.6885	0.9298	0.4812	1.1047	0.4812	2.1097	0.4812
glycerol	0.9401	12.8762	5.0657	0.6764	7.8512	0.8578	0.6225	1.0599	0.4095	6.9642	9.9193	0.2134
glyco-beta-muricholate**	1.0492	0.9508	0.8907	1.0502	1.1343	0.3751	1.0513	0.4806	0.8921	0.5904	2.0299	1.9237
glycocholate sulfate	0.588	0.7179	0.588	0.5935	0.588	0.8956	2.0208	1.0722	2.0173	0.588	1	1.8069
glycodeoxycholate	0.7479	0.4827	0.6187	2.2498	0.3241	0.3241	1.2013	1	1.0943	0.4316	1.9833	2.3174
guanosine-2',3'-cyclic monophosphate	2.3521	0.3513	1.1838	2.1629	0.3513	2.6361	0.9151	0.3513	0.7352	1	0.3513	0.9895
heneicosapentaenoate (21:5n3)	0.4107	1.0084	0.4107	0.4107	0.9916	0.4107	0.4107	0.4107	0.4107	0.4107	1.8134	0.4107
heptadecatrienoate (17:3)*	0.1196	2.3473	0.3628	0.1196	1.4816	0.1196	0.1196	0.1196	0.1196	0.5184	1.8461	0.1196
heptanoate (7:0)	0.9581	0.3704	1.5729	1.0419	0.8014	1.1407	1.2705	1.3443	0.7013	0.4274	0.4572	1.1303
hexadecadienoate (16:2n6)	0.7715	21.8659	4.8516	0.4151	15.769	0.6044	0.5872	1.2285	0.4689	8.1696	22.934	0.3408
hexadecanedioate (C16-DC)	2.2506	0.8738	0.467	0.8499	1.3309	1.4799	1.2562	1.0241	1.4612	0.7748	0.9189	0.9759
hexadecatrienoate (16:3n3)	0.7013	29.1605	6.7566	0.6782	21.5573	0.7879	0.6	1.2121	0.5797	7.2731	29.8759	0.3838
hexadecenedioate (C16:1-DC)*	3.6859	1.2675	0.7405	0.6481	2.384	1.2965	1.173	0.6481	0.6804	0.8709	1	0.9942
hexanoylglycine	0.1935	0.1935	0.1935	7.9395	1.329	0.1935	0.1935	0.1935	0.1935	1	0.3044	0.1935
hippurate	0.7007	1.3292	0.2446	12.9511	1.8881	0.2446	0.3025	0.2446	0.2446	1.9909	1	0.2905
histidine	1.9529	2.6876	0.8115	0.8051	3.1822	1.1609	0.8148	1.1234	0.8766	0.6813	2.5115	0.5032
hydroxy-undecanedioate (OH-C11:0-DC)*	0.0239	0.0239	0.0729	0.0828	0.0239	0.1237	1.0442	1.0888	1.1855	1.6623	0.9558	1.513
hyocholate	0.3593	1.1624	2.1099	2.1732	1.0182	1.3887	0.6333	0.8469	0.9169	0.8577	0.9818	2.0077
I-urobilinogen	0.9374	0.2545	0.4616	0.1534	0.2195	0.935	1.7222	1.9409	2.5347	1.0626	1.2633	3.4203
indole-3-carboxylate	0.6043	2.1681	0.4743	1	1.9404	1.4546	0.4743	0.4743	0.6651	0.4743	1.3489	0.7032
indoleacetate	0.2591	1.023	1.3033	1.1345	1.3357	0.7692	0.9754	0.5906	0.8056	1.3037	2.0157	0.977
indolelactate	0.6029	0.6029	0.6029	1.3971	0.6029	0.6029	0.6029	0.6029	0.6029	0.6029	0.6029	0.6029
isohyodeoxycholate	0.9325	0.662	1.1025	2.6116	0.7534	1.2443	0.6457	0.6586	1.0675	1.2855	0.7817	1.8771
isoleucylglycine	2.073	0.4969	0.9882	1.4533	0.3122	1.6978	1.0877	0.7412	1.0118	1.2463	0.7009	0.9545
isovalerate (i5:0)	1.0484	0.1308	2.2417	0.6288	0.1534	2.0362	1.3051	0.9516	1.8987	0.3269	0.3086	1.8391
isovalerylglycine	0.8651	0.6175	0.6175	14.6794	3.081	0.6175	0.814	0.8358	1	3.4584	1.2077	0.6175
kynurenate	0.5062	0.6939	0.7765	2.193	0.9092	1.4416	0.8706	1.0908	0.8723	1.1878	1.4578	1.2571
L-urobilin	1.0462	2.9919	5.0001	3.9413	0.9538	1.4631	0.2778	0.247	0.3472	1.2398	0.4028	0.7808
lactobacillic acid	0.9578	1.1794	1.1607	0.9786	1.0121	1.3211	1.6639	0.8727	0.9879	0.6992	1.1166	0.4105
laurate (12:0)	0.8718	10.7562	2.8905	0.8215	8.6834	0.9449	0.807	1.0551	0.7284	3.3078	8.5253	0.8539
linoleate (18:2n6)	0.6446	21.6783	6.3571	0.3848	16.8075	0.6617	0.7085	1.2915	0.5277	7.9424	18.1197	0.1311
linolenate [alpha or gamma; (18:3n3 or 6)]	0.4925	34.9376	6.5776	0.3293	21.3017	0.5033	0.5453	1.4547	0.4382	8.991	29.3922	0.0977
linoleoyl ethanolamide	0.2536	0.5533	0.2536	0.2536	1.4467	2.7265	0.2536	0.2536	0.2536	0.2536	0.2536	0.2536
lithocholate	1.1536	0.5659	1.0674	1.3776	0.4764	0.5833	0.9326	0.7181	1.2445	1.4069	0.7575	1.638
malate	1.4054	8.7279	0.4165	4.0374	33.5008	3.1769	0.3728	0.5946	0.2596	0.2983	4.7018	0.2654
maltotriose	2.1093	0.8262	0.8989	1.477	1.1011	2.4543	0.7434	0.2834	1.4066	0.8869	0.8585	1.1921
margarate (17:0)	0.4833	2.876	1.3841	0.8448	2.9724	1.1047	0.8953	0.556	0.5234	1.1472	2.3583	0.2184
mead acid (20:3n9)	1.7843	3.3471	1.3295	0.3291	2.2954	0.6705	0.4529	0.4918	0.5721	1.6639	3.3338	0.1305
myristate (14:0)	0.4592	13.0189	3.9642	0.5758	8.32	0.9101	0.8615	1.0899	0.4078	4.2945	10.4572	0.2096
myristoleate (14:1n5)	0.9374	15.1462	3.9335	0.3836	7.6742	0.8037	0.6398	1.0626	0.3073	5.607	9.8498	0.3971
N-acetyl-beta-glucosaminylamine	1.951	0.545	0.9491	1.0587	0.1838	1.8233	1.1894	0.9489	1.0509	0.911	0.8995	1.1858
N-acetylisoleucine	0.9577	1.8085	1.3407	1.6312	2.1967	1.503	0.5633	0.6037	0.7972	0.5961	1.0423	0.8905
N-acetylleucine	1.5295	3.5441	0.8933	1.1067	4.572	1.7343	0.537	0.5472	0.5672	0.4294	2.4056	0.8709
N-acetylmethionine	1.599	5.4905	0.6099	0.877	7.4276	1.2592	0.5857	1.0829	0.6742	0.9171	4.6907	0.5773
N-acetylmuramate	1.5466	0.5901	0.8618	1.0433	0.2502	2.2257	1.2317	0.7115	1.0776	2.3595	0.8893	0.9567
N-acetylphenylalanine	1.1879	1.871	0.9623	0.7674	2.1004	2.0483	1.0377	0.6356	0.7346	0.6249	1.7456	0.6401
N-acetylsphingosine	3.7897	0.3595	0.1639	0.3969	0.1639	0.5037	5.3311	1.2326	1.577	1.3277	0.8211	1
N-acetyltaurine	1.5126	0.9986	1.4323	2.9717	1.4014	0.1357	0.1779	0.2124	0.5692	0.0765	1.0014	1.4327
N-acetylthreonine	0.9829	1.1057	0.436	0.7857	1.8551	1.1148	0.4848	0.4398	0.6925	1.2869	1.3654	1.0171
N-acetyltyrosine	1.0651	0.8141	0.8189	0.605	1.23	2.0792	1.0395	0.4541	1.0412	0.9944	1.0056	0.5791
N-acetylvaline	1	1.4507	0.89	1.5558	2.4828	1.5129	0.6338	0.903	0.6209	0.5756	1.0437	0.5756
N-delta-acetylornithine	1.0618	0.4803	0.4803	0.595	1.9936	2.7315	0.4803	0.5216	1.1829	0.7734	0.4803	1
N-formylmethionine	2.2993	0.7442	0.964	1.691	0.9077	2.2436	0.9969	0.626	1.2886	1.0031	0.857	1.2852
N-formylphenylalanine	0.668	1.3286	1.9764	1.0287	1.0657	1.4218	0.6543	1.0058	0.6508	0.9942	0.8399	0.8807
N-linoleoyltaurine*	0.6514	0.6514	0.6514	0.6514	1.3486	0.6514	0.6514	0.6514	0.6514	0.6514	0.6514	0.6514
N-oleoyltaurine	0.1694	1.966	0.1694	0.3351	4.0163	0.1694	0.1694	0.1694	0.434	0.1694	1.566	0.1694
N-palmitoylglycine	0.6237	0.3732	0.9154	1.5162	1.573	1.4993	1.3878	1.0846	0.8748	0.7229	0.3732	0.3732
N-stearoyltaurine	0.8534	1.8154	0.917	3.0407	6.0279	0.3098	0.5083	0.3304	1.189	0.3098	2.3695	1
N2,N6-diacetyllysine	2.9509	0.6919	1.7995	0.6691	0.3386	1.5323	1.3671	0.4539	1.4758	1	0.3386	0.6255
N2-acetyllysine	1.4038	0.4893	0.8592	1.0494	1.126	2.571	0.9047	0.5668	1.1436	1.0841	0.514	0.9506
N6-acetyllysine	1.6181	1.1287	0.404	0.998	1.4666	1.7982	0.7002	0.575	1.002	0.6556	1.9665	0.488
nisinate (24:6n3)	0.6454	20.915	4.0532	0.5893	16.8488	1.0981	0.5665	0.9019	0.6687	6.9037	34.3699	0.1764
nonadecanoate (19:0)	0.3943	3.1712	1.376	0.659	3.0131	0.65	1.0833	0.9167	0.4756	1.393	2.5057	0.1862
octadecadienedioate (C18:2-DC)*	1.8665	1.1658	0.3418	0.3418	1.1716	0.5778	1.1311	1.084	0.4451	0.3418	0.916	0.7686
octadecanedioate (C18-DC)	1.7607	0.7112	0.4637	0.6585	0.9071	1.1962	1.1021	1.0929	1.2621	1.2918	0.7018	0.85
octadecenedioate (C18:1-DC)*	2.6498	0.9049	0.4661	0.7884	0.9642	1.0358	1.1182	0.8784	1.2416	0.744	1.0871	1.3385
oleate/vaccenate (18:1)	0.7195	19.3533	6.2508	0.5201	15.2104	0.8986	0.9963	1.0037	0.6184	6.2697	17.1859	0.1657
p-cresol glucuronide*	0.1036	0.1036	0.1036	0.1036	0.1036	0.1036	0.1036	1.914	0.1036	0.1036	1	0.1036
p-cresol sulfate	0.2333	3.8972	0.0705	1	5.4849	0.0705	0.5799	7.7782	0.4473	1.3695	3.792	0.5313
p-hydroxybenzaldehyde	1.0603	0.6618	1.014	1.2459	0.986	1.5605	0.9586	1.1829	0.7603	0.8712	0.5842	1.4263
palmitate (16:0)	0.4275	7.0863	3.2248	0.6211	5.8951	0.7986	0.9808	1.0192	0.5041	3.0612	5.3336	0.2397
palmitoleate (16:1n7)	0.7099	20.4178	4.975	0.2783	9.5178	0.4863	0.6515	1.2901	0.3295	6.9851	14.5892	0.1074
pantethine	2.3595	0.5901	0.924	0.6969	0.4999	3.9795	1.1646	0.84	2.8174	1.9475	0.4999	1
pentadecanoate (15:0)	0.4035	1.1601	1.0956	0.81	1.1415	1.1104	1.3111	0.5949	0.5646	0.9977	1.0023	0.2582
phenol sulfate	0.8977	7.9621	0.3934	3.4572	22.1691	0.3934	0.8844	8.5079	0.7898	1	2.9131	0.4047
phenylacetate	1.1001	0.4109	1.4321	1.3381	0.5793	0.8999	1.7744	0.848	1.4794	0.6789	0.5692	1.2843
phenylacetylglycine	0.7572	1.1958	0.2226	31.8013	5.6452	0.2226	0.8042	0.3544	0.2528	6.8655	2.0492	0.2226
phenyllactate (PLA)	0.2768	1.142	1.8467	0.3624	0.858	0.2768	1.2588	0.2768	0.5482	0.8473	1.2454	1.2988
phenylpyruvate	1.5517	0.493	0.8	1.1494	0.3819	2.0155	0.9795	1.4285	2.1958	1.0205	0.4013	0.7384
prostaglandin F2alpha	0.0252	1.1422	0.0252	0.0252	1.9994	0.0252	0.0252	0.449	0.0252	0.0252	1	0.0252
pseudouridine	0.9877	1.419	0.7153	1.8732	2.6999	1.3281	0.4523	0.713	0.7526	1.0123	1.0288	0.4129
pyridoxate	0.8138	0.7922	0.8871	1.2884	0.607	2.4826	0.881	0.9718	1.3558	1.0282	1.3104	1.072
sebacate (C10-DC)	0.2664	0.3528	0.266	0.2322	0.3059	0.3331	1.6472	2.4768	3.1271	3.005	2.0452	2.1989
stearate (18:0)	0.4349	2.9229	1.4773	0.7873	3.1816	0.9235	1.0765	0.9045	0.6529	1.3391	2.7352	0.3736
stearidonate (18:4n3)	0.1186	4.956	1.529	0.1422	3.5231	0.2369	0.2544	0.471	0.1186	2.5081	5.38	0.1186
STVLT	1	12.7217	0.6042	0.9979	4.9736	1.4517	0.2108	4.3146	0.2749	0.6062	17.193	0.2108
sulfate*	0.9032	1.0968	0.6324	2.3505	1.3306	2.1637	0.45	0.4421	0.8064	1.5566	0.7788	1.1106
tartarate	1.2371	0.6727	1.0195	3.0702	1.3074	0.9805	1.1117	0.3545	0.948	0.9182	0.6231	1.0948
tartronate (hydroxymalonate)	0.9422	8.8984	0.3459	0.6323	16.7491	0.3459	0.3459	3.1058	0.7369	0.3459	8.0098	1
tauro-beta-muricholate	13.2127	0.983	1.5487	3.5386	1.017	0.8587	0.2374	0.1912	3.8029	0.4079	2.7017	0.7861
taurochenodeoxycholate	6.631	0.5838	1.1649	2.8928	0.8351	5.0757	0.1254	0.1271	1.9103	0.6281	2.7581	0.5264
taurocholate	11.9746	0.3135	2.3778	2.8901	0.5884	2.9484	0.1872	0.1426	1.3831	0.2502	1.697	0.6169
taurodeoxycholate	2.9435	0.5399	1.4568	1.4505	1.2196	0.7303	0.1677	0.118	2.4297	0.4583	1.3151	0.7804
taurohyocholate*	0.5249	0.5249	1.9068	2.129	0.5821	0.5249	0.5249	0.5249	1.2278	0.5249	0.7722	0.5249
taurohyodeoxycholic acid	2.8935	0.737	1.5833	1.9765	0.6312	1.9534	0.0705	0.0698	1.4187	0.2726	1.263	0.4207
taurolithocholate	3.1307	0.4645	1.8624	0.4428	0.6136	0.4428	0.4428	0.4428	2.8968	0.4428	1	0.4428
tauroursodeoxycholate	3.6607	0.5895	0.8695	2.421	1.1305	2.6634	0.2233	0.1919	2.4786	0.7333	2.5489	0.5682
tetradecadienoate (14:2)*	0.9789	5.1797	1.8686	0.3125	4.8937	0.9888	0.3125	1	0.332	3.4103	6.4256	0.3673
tetradecanedioate (C14-DC)	2.0466	1.3225	0.7513	0.605	1.5674	1.3637	0.8729	0.5355	1.0763	0.5481	1.0618	0.9382
threonylphenylalanine	2.7536	1.1632	0.525	2.1189	0.3039	2.5576	0.6475	0.2896	0.5048	1.4388	0.8368	1.4683
thymidine	1.1821	0.8818	0.966	1.4549	1.1798	1.072	0.7136	1.1035	0.9651	1.034	0.8986	0.7564
thymidine 5'-monophosphate	0.29	0.29	0.29	4.1547	0.29	1.4993	0.29	0.29	0.29	0.29	0.29	0.5007
thymine	2.2028	0.8858	1.395	1.1817	0.9217	2.5107	1.0055	0.9945	0.9882	1.8333	0.7655	0.7249
tricarballylate	1	1.1455	0.6123	6.9417	2.3121	86.6949	0.1982	0.1982	0.3232	0.1982	0.1982	0.4766
tyrosol	0.7382	0.7382	0.7382	1	0.8005	1.8307	0.7382	1.1887	0.8927	0.7382	0.7382	1.1711
tyrosylglycine	2.5191	0.6905	0.7489	0.7495	0.4218	1.2278	1.0647	0.8561	1.0753	1.0238	0.9762	1.0997
undecanedioate (C11-DC)	0.2965	0.3448	0.4059	0.2615	0.3154	0.3304	1.5941	2.2241	2.4694	2.678	1.9188	2.1154
undecanoate (11:0)	0.8072	1.1285	1.1889	1.0377	1.2892	0.9023	0.8595	0.828	1.0203	0.9797	0.9718	1.111
urate	0.4135	2.5145	0.9994	0.9699	4.2196	1.6245	0.4834	1.353	1.0006	0.1794	1.9532	0.8193
uridine	0.7186	1.599	1.427	0.8504	2.4073	0.4737	0.7819	1.0804	0.9573	1.0427	2.0031	0.5812
ursocholate	1.8004	0.5151	0.9922	0.918	0.5265	0.2792	1.0078	0.8669	1.8265	1.3075	1.09	2.6636
valerate (5:0)	1.791	0.1479	1.6435	0.5544	0.1802	2.2772	1.3631	0.7863	1.8459	0.3657	0.2756	1.2137
valerylglycine	1.0154	0.4578	0.5069	2.2886	1.8999	0.4578	0.4578	0.9846	0.4578	1.2409	0.8379	0.4578
xanthosine	0.7782	2.5399	0.5884	0.8038	5.1117	2.3077	0.3155	1.0977	1.3485	0.7286	1.8421	0.9023
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	SUPER_PATHWAY	SUB_PATHWAY	CHEMICAL_ID	RI	MASS	CAS	PUBCHEM	CHEMSPIDER	KEGG	HMDB_ID
(12 or 13)-methylmyristate (a15:0 or i15:0)	Lipid	Fatty Acid, Branched	100002344	5499	241.2173	2485-71-4	151014	133106
(14 or 15)-methylpalmitate (a17:0 or i17:0)	Lipid	Fatty Acid, Branched	100002945	5695	269.24868		17903417
(16 or 17)-methylstearate (a19:0 or i19:0)	Lipid	Fatty Acid, Branched	100002356	5993	297.2799	2724-59-6	3083779	2340933		HMDB37397
(3'-5')-adenylyladenosine*	Nucleotide	Dinucleotide	100020723	2173	595.14199		94231	85040
(3'-5')-adenylylcytidine	Nucleotide	Dinucleotide	100009062	1920	571.13076	4833-63-0	10875494	9050769
(3'-5')-adenylylguanosine*	Nucleotide	Dinucleotide	100020724	1980	611.13691		444337	392294
(3'-5')-adenylyluridine	Nucleotide	Dinucleotide	100009060	2002	572.11478	3051-84-1	112074	100483
(3'-5')-cytidylylcytidine*	Nucleotide	Dinucleotide	100020727	1472	547.11953		94237	85046
(3'-5')-cytidylylguanosine	Nucleotide	Dinucleotide	100009063	1537	587.12567	2382-65-2	65101	58611
(3'-5')-cytidylyluridine*	Nucleotide	Dinucleotide	100020728	1522	548.10356
(3'-5')-guanylylcytidine	Nucleotide	Dinucleotide	100009064	1670	587.12567	4785-04-0	107595	96791
(3'-5')-guanylyluridine	Nucleotide	Dinucleotide	100009056	1772	588.10969	7/3/4785		32821064
(3'-5')-uridylylcytidine*	Nucleotide	Dinucleotide	100020729	1591	548.10356
(3'-5')-uridylylguanosine	Nucleotide	Dinucleotide	100009057	1637	588.10969	4/2/3474	107394	96654
(3'-5')-uridylyluridine	Nucleotide	Dinucleotide	100009058	1688	549.08756	2415-43-2	102258	92384
1,5-anhydroglucitol (1,5-AG)	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	100000580	802	163.06119	154-58-5	64960		C07326	HMDB02712
1-arachidonoyl-GPC (20:4n6)*	Lipid	Lysophospholipid	100001551	6074	618.34125			21403155	C05208	HMDB10395
1-arachidonoyl-GPE (20:4n6)*	Lipid	Lysophospholipid	100001571	5874	500.27826		42607465	21403171		HMDB11517
1-arachidonoyl-GPI (20:4)*	Lipid	Lysophospholipid	100001654	5482	619.28888					HMDB61690
1-arachidonylglycerol (20:4)	Lipid	Monoacylglycerol	100001433	6250	303.23293	35474-99-8	5282281	4445452	C13857	HMDB11549
1-carboxyethylisoleucine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	100020427	2628	202.10848
1-carboxyethylleucine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	100020425	2663	202.10848
1-carboxyethylphenylalanine	Amino Acid	Phenylalanine Metabolism	100020419	2844	236.09283			19276386
1-carboxyethyltyrosine	Amino Acid	Tyrosine Metabolism	100020421	1846	252.08774
1-carboxyethylvaline	Amino Acid	Leucine, Isoleucine and Valine Metabolism	100020423	2008	188.09283
1-dihomo-linolenylglycerol (20:3)	Lipid	Monoacylglycerol	100006121	6400	305.24858
1-dihomo-linoleoylglycerol (20:2)	Lipid	Monoacylglycerol	100001483	6800	307.26423			21403143
1-docosahexaenoylglycerol (22:6)	Lipid	Monoacylglycerol	100001481	6150	309.22236			10477810		HMDB11587
1-heptadecenoylglycerol (17:1)*	Lipid	Monoacylglycerol	100020769	6390	267.23293			58191491
1-linolenoylglycerol (18:3)	Lipid	Monoacylglycerol	100001435	6214	277.21728	124151-74-2	53480978	21403134		HMDB11569
1-linoleoyl-GPA (18:2)*	Lipid	Lysophospholipid	100009082	5483	433.23606			24766514		HMDB07856
1-linoleoyl-GPC (18:2)	Lipid	Lysophospholipid	100001395	6160	594.34125		11988421	10160888	C04100	HMDB10386
1-linoleoyl-GPE (18:2)*	Lipid	Lysophospholipid	100001570	5900	476.27826		52925130	21403170		HMDB11507
1-linoleoyl-GPG (18:2)*	Lipid	Lysophospholipid	100009227	5516	507.27284
1-linoleoyl-GPI (18:2)*	Lipid	Lysophospholipid	100001778	5494	595.28888
1-linoleoylglycerol (18:2)	Lipid	Monoacylglycerol	100001040	6477	279.23293	2277-28-3	5283469	4446589
1-margaroylglycerol (17:0)	Lipid	Monoacylglycerol	100001429	6571	269.24858	68002-72-2	107036	96316
1-meadoylglycerol (20:3n9)*	Lipid	Monoacylglycerol	100020746	6450	305.24858
1-methyl-beta-carboline-3-carboxylic acid	Xenobiotics	Food Component/Plant	100004434	3190	225.06695	22329-38-0	5406157	4546099
1-myristoylglycerol (14:0)	Lipid	Monoacylglycerol	100001618	6353.3	227.20163	75685-84-6	79050	71382	C01885	HMDB11561
1-oleoyl-GPG (18:1)*	Lipid	Lysophospholipid	100005716	5610	509.28849			34999689
1-oleoyl-GPI (18:1)	Lipid	Lysophospholipid	100001777	5599	597.30453
1-oleoyl-GPS (18:1)	Lipid	Lysophospholipid	100000630	5607	522.28374	326589-90-6	9547099	7826049		HMDB61694
1-oleoylglycerol (18:1)	Lipid	Monoacylglycerol	100000924	6650	281.24858	111-03-5	5283468	4446588		HMDB11567
1-palmitoleoylglycerol (16:1)*	Lipid	Monoacylglycerol	100008952	6094	253.21727					HMDB11565
1-palmitoyl-galactosylglycerol (16:0)*	Lipid	Galactosyl Glycerolipids	100010885	6161	491.32255		10413348	8588782
1-palmitoyl-GPA (16:0)	Lipid	Lysophospholipid	100001445	5600	409.23606	17618-08-5	6419701	4925335	C04036	HMDB00327
1-palmitoyl-GPG (16:0)*	Lipid	Lysophospholipid	100005717	5570	483.27284		3300276	2548639
1-palmitoyl-GPI (16:0)	Lipid	Lysophospholipid	100001655	5564	571.28888					HMDB61695
1-palmitoyl-GPS (16:0)*	Lipid	Lysophospholipid	100005805	5572	496.26809		9547100	7826050
1-palmitoylglycerol (16:0)	Lipid	Monoacylglycerol	100000827	6550	255.23293	542-44-9	14900	14201		HMDB31074
1-pentadecanoylglycerol (15:0)	Lipid	Monoacylglycerol	100001431	6200	241.21728	104140-07-0	190750	165667
1-stearoyl-GPA (18:0)	Lipid	Lysophospholipid	100001670	5829	437.26736	325465-92-7;799268-65-8	89567	80837
1-stearoyl-GPG (18:0)	Lipid	Lysophospholipid	100001462	5816	511.30414			21403138
1-stearoyl-GPI (18:0)	Lipid	Lysophospholipid	100000656	5794	599.32018	796963-93-4		21403067		HMDB61696
1-stearoyl-GPS (18:0)*	Lipid	Lysophospholipid	100004327	5800	524.29939		9547101	7826051
10-heptadecenoate (17:1n7)	Lipid	Long Chain Monounsaturated Fatty Acid	100001278	5555	267.23295	29743-97-3	5312435	4471860		HMDB60038
10-hydroxystearate	Lipid	Fatty Acid, Monohydroxy	100005852	5370	299.25917		9561835	7838048		HMDB37396
10-nonadecenoate (19:1n9)	Lipid	Long Chain Monounsaturated Fatty Acid	100001277	5780	295.26425	73033-09-7	5312513	4471938		HMDB13622
12,13-DiHOME	Lipid	Fatty Acid, Dihydroxy	62	5137	313.23843	263399-35-5	10236635	8412123	C14829	HMDB04705
12-dehydrocholate	Lipid	Secondary Bile Acid Metabolism	100001072	4871	405.26464	2458-08-4;2458-08-4	94235	85044		HMDB00400
12-HETE	Lipid	Eicosanoid	100002167	5326	319.22786	71030-37-0;73837-14-6	5312983	21509475		HMDB06111
12-ketolithocholate	Lipid	Secondary Bile Acid Metabolism	100020859	5130	389.26973	5130-29-0	3080612	2338365		HMDB00328
13-HODE + 9-HODE	Lipid	Fatty Acid, Monohydroxy	100002196	5275	295.22825		43013
16-hydroxypalmitate	Lipid	Fatty Acid, Monohydroxy	100002953	5236.2	271.22786	506-13-8	10466	10034	C18218	HMDB06294
18-methylnonadecanoate (i20:0)	Lipid	Fatty Acid, Branched	100019953	6170	311.29555		4383090	3584985
2'-deoxyguanosine	Nucleotide	Purine Metabolism, Guanine containing	348	1700	266.08948	961-07-9	187790	163230	C00330	HMDB00085
2'-deoxyinosine	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	100000135	1688	251.07857	890-38-0	65058	58569	C05512	HMDB00071
2'-deoxyuridine	Nucleotide	Pyrimidine Metabolism, Uracil containing	536	1586	227.0673	951-78-0	13712	13118	C00526	HMDB00012
2'-O-methyluridine	Nucleotide	Pyrimidine Metabolism, Uracil containing	100010896	1831	257.07791	2140-76-3	102212	92343
2-arachidonoylglycerol (20:4)	Lipid	Monoacylglycerol	100000584	6170	303.23293	53847-30-6	5282280	4445451	C13856	HMDB04666
2-dihomo-linoleoylglycerol (20:2)*	Lipid	Monoacylglycerol	100020771	6700	307.26423
2-heptadecenoylglycerol (17:1)*	Lipid	Monoacylglycerol	100020770	6284	267.23293
2-hydroxy-3-methylvalerate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	100001541	1800	131.07136	488-15-3	164623	144317		HMDB00317
2-hydroxyarachidate*	Lipid	Fatty Acid, Monohydroxy	100019892	5990	327.29047		5225199	4395406
2-hydroxybehenate	Lipid	Fatty Acid, Monohydroxy	100015637	6384	355.32177		193484	167899
2-hydroxymyristate	Lipid	Fatty Acid, Monohydroxy	100001180	5364	243.19656	2507-55-3	1563	1508	C13790	HMDB02261
2-hydroxynervonate*	Lipid	Fatty Acid, Monohydroxy	100015638	6345	381.33742		5312783	4472208
2-hydroxypalmitate	Lipid	Fatty Acid, Monohydroxy	100001579	5511.2	271.22786	764-67-0	92836	83805		HMDB31057
2-hydroxysebacate	Lipid	Fatty Acid, Dicarboxylate	100020378	1324	217.10814	103963-71-9	128458	113866		HMDB00424
2-hydroxystearate	Lipid	Fatty Acid, Monohydroxy	1239	5695	299.25917	629-22-1	69417	62625	C03045
2-linoleoylglycerol (18:2)	Lipid	Monoacylglycerol	100000987	6250	279.23293	3443-82-1	5365676	4517636		HMDB11538
2-methylcitrate/homocitrate	Energy	TCA Cycle	100008929	575	205.03538
2-myristoylglycerol (14:0)	Lipid	Monoacylglycerol	100001408	6230	227.20163	27214-38-6	137938	121585		HMDB11530
2-oleoylglycerol (18:1)	Lipid	Monoacylglycerol	100000943	6500	281.24858	3443-84-3	5319879	4478086		HMDB11537
2-oxindole-3-acetate	Xenobiotics	Food Component/Plant	100003109	2076	190.05096	2971-31-5	3080590	2338343		HMDB35514
2-palmitoleoylglycerol (16:1)*	Lipid	Monoacylglycerol	100008953	6016	253.21727					HMDB11565
2-palmitoyl-galactosylglycerol (16:0)*	Lipid	Galactosyl Glycerolipids	100020696	6060	491.32255
2-palmitoyl-GPC (16:0)*	Lipid	Lysophospholipid	100001562	6215	570.34125		15061532	21403165		HMDB61702
2-palmitoylglycerol (16:0)	Lipid	Monoacylglycerol	100001048	6400	255.23293	23470-00-0	123409	110006		HMDB11533
2-stearoyl-GPE (18:0)*	Lipid	Lysophospholipid	100003901	6350	480.30956			24769218		HMDB11129
3,4-methylene heptanoylglycine	Lipid	Fatty Acid Metabolism (Acyl Glycine)	100010861	3818	198.11356
3-(3-hydroxyphenyl)propionate	Xenobiotics	Benzoate Metabolism	100001624	1980	165.05571	621-54-5	91	89	C11457	HMDB00375
3-(4-hydroxyphenyl)lactate	Amino Acid	Tyrosine Metabolism	240	1379	181.05063	6482-98-0	9378	9010	C03672	HMDB00755
3-(4-hydroxyphenyl)propionate	Xenobiotics	Benzoate Metabolism	100002914	1670	165.05571	501-97-3	10394	9965	C01744	HMDB02199
3-dehydrocholate	Lipid	Secondary Bile Acid Metabolism	100001062	5050	405.26464	2304-89-4	159655	140376		HMDB00502
3-dehydrodeoxycholate	Lipid	Secondary Bile Acid Metabolism	100020860	5235	389.26973	1/7/4185	160738	141233		HMDB62742
3-deoxyoctulosonate	Xenobiotics	Bacterial/Fungal	100000095	654.9	237.06159	103404-70-2	4636210	3826376
3-hydroxybehenate*	Lipid	Fatty Acid, Monohydroxy	100019890	6290	355.32177		5282921	4446048
3-hydroxyhexanoate	Lipid	Fatty Acid, Monohydroxy	100006367	1725	131.07136	10191-24-9	151492	133518
3-hydroxymargarate	Lipid	Fatty Acid, Monohydroxy	100021375	5577	285.24351	40165-89-7	93220	84160
3-hydroxymargaroylglycine	Lipid	Fatty Acid Metabolism (Acyl Glycine)	100021376	5555	342.26498		10545348	8720739
3-hydroxyoctanoate	Lipid	Fatty Acid, Monohydroxy	100000773	3446	159.10266	88930-08-9	26613	24791		HMDB01954
3-hydroxypalmitate	Lipid	Fatty Acid, Monohydroxy	100000983	5476	271.22786	928-17-6	301590	266538		HMDB10734
3-hydroxystearate	Lipid	Fatty Acid, Monohydroxy	100008933	5674	299.25917	45261-96-9	5282907	4446034
3-indoleglyoxylic acid	Xenobiotics	Food Component/Plant	100020372	2140	188.03531	1477-49-2	73863	66497
3-indoxyl sulfate	Amino Acid	Tryptophan Metabolism	100000467	2222.2	212.0023	2642-37-7	10258	9840		HMDB00682
3-methyl-2-oxovalerate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	100000036	2064.2	129.05572	1460-34-0;51829-07-3	47	46	C00671	HMDB03736
3-phenylpropionate (hydrocinnamate)	Xenobiotics	Benzoate Metabolism	100000010	2860	149.0608	501-52-0	107	10181339	C05629	HMDB00764
3b-hydroxy-5-cholenoic acid	Lipid	Secondary Bile Acid Metabolism	100004182	5205	373.27482	5255-17-4	92997	83950		HMDB00308
3beta-hydroxy-5-cholestenoate	Lipid	Sterol	100006370	5398	415.32177	6561-58-6	165511		C17333
4-hydroxybenzoate	Xenobiotics	Benzoate Metabolism	100000862	820	137.02441	99-96-7	135	132	C00156	HMDB00500
4-hydroxycinnamate	Xenobiotics	Food Component/Plant	100001675	1457	163.04006	501-98-4	637542	553148	C00811	HMDB02035
4-hydroxymandelate	Xenobiotics	Benzoate Metabolism	1115	772.7	167.03498	7198-10-9;184901-84-6	328	321	C03198	HMDB00822
4-hydroxyphenylacetate	Amino Acid	Phenylalanine Metabolism	144	1361	151.04007	156-38-7	127	3881560	C00642	HMDB00020
4-hydroxyphenylpyruvate	Amino Acid	Tyrosine Metabolism	1141	1690	179.03498	156-39-8	979	954	C01179	HMDB00707
4-methyl-2-oxopentanoate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	100000551	2170	129.05571	816-66-0	70	69	C00233	HMDB00695
4-methylthio-2-oxobutanoate	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	100003712	1635	147.01213	583-92-6	473	460	C01180	HMDB01553
4-thiouracil	Xenobiotics	Chemical	100000805	1345	126.99715	591-28-6	2734394	2016146
5,6-dihydrouridine	Nucleotide	Pyrimidine Metabolism, Uracil containing	100001425	1119	245.07791	5/4/5627	94312	85115
5-dodecenoate (12:1n7)	Lipid	Medium Chain Fatty Acid	100001232	5224	197.1547	2430-94-6	5312378	4471803		HMDB00529
5-methyluridine (ribothymidine)	Nucleotide	Pyrimidine Metabolism, Uracil containing	100001446	1778.1	257.07791	1463-10-1	445408	393058		HMDB00884
5-oxoproline	Amino Acid	Glutathione Metabolism	1021	738.5	128.03531	98-79-3	7405	7127	C01879	HMDB00267
6-beta-hydroxylithocholate	Lipid	Secondary Bile Acid Metabolism	100001625	4830	391.28538	668-49-5	5283821	4446909	C15515	HMDB00811
6-oxolithocholate	Lipid	Secondary Bile Acid Metabolism	100001068	5033	389.26973	2393-61-5	164960	144621
7,12-diketolithocholate	Lipid	Secondary Bile Acid Metabolism	100001070	4215	403.24899	517-33-9	3080560	2338317
7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca)	Lipid	Sterol	100001609	5288.1	429.30103	115538-85-7	3081085	2338765	C17337	HMDB12458
7-ketodeoxycholate	Lipid	Secondary Bile Acid Metabolism	100001063	4821	405.26464	911-40-0	188292	163659		HMDB00391
9,10-DiHOME	Lipid	Fatty Acid, Dihydroxy	179	5180	313.23843	263399-34-4	9966640	8142232	C14828	HMDB04704
9,10-DiHOME sulfate	Lipid	Fatty Acid, Dihydroxy	100020597	4565	393.19524
aconitate [cis or trans]	Energy	TCA Cycle	100001359	580	173.00916
adrenate (22:4n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	100001193	5678	331.26425	2091-25-0	5497181	4445971	C16527	HMDB02226
alpha-muricholate	Lipid	Primary Bile Acid Metabolism	100001280	4765	407.28029	2393-58-0	3083761	2340918	C17647	HMDB00506
arachidate (20:0)	Lipid	Long Chain Saturated Fatty Acid	893	6240	311.29555	506-30-9	10467	10035	C06425	HMDB02212
arachidonate (20:4n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	229	5535	303.23295	506-32-1	444899	392692	C00219	HMDB01043
azelate (C9-DC)	Lipid	Fatty Acid, Dicarboxylate	2029	1276	187.09758	123-99-9	2266	2179	C08261	HMDB00784
benzoate	Xenobiotics	Benzoate Metabolism	100000008	1750	121.0295	65-85-0	243	238	C00180	HMDB01870
beta-muricholate	Lipid	Primary Bile Acid Metabolism	100001066	4794	407.28029	2393-59-1	5283853	2340919	C17726	HMDB00415
biopterin	Cofactors and Vitamins	Tetrahydrobiopterin Metabolism	1548	1398	236.07891	22150-76-1	445040	392795	C06313	HMDB00468
branched chain 14:0 dicarboxylic acid**	Lipid	Fatty Acid, Dicarboxylate	100021374	3849	257.17583
butyrate (4:0)	Lipid	Short Chain Fatty Acid	1143	1062	87.04515	109-92-6	264	259	C00246	HMDB00039
caprate (10:0)	Lipid	Medium Chain Fatty Acid	888	5090.7	171.13905	334-48-5	2969	2863	C01571	HMDB00511
caproate (6:0)	Lipid	Medium Chain Fatty Acid	926	2713.7	115.07645	142-62-1	8892	8552	C01585	HMDB00535
caprylate (8:0)	Lipid	Medium Chain Fatty Acid	932	4362	143.10775	124-07-2	379	370	C06423	HMDB00482
chenodeoxycholate	Lipid	Primary Bile Acid Metabolism	1123	5264	391.28538	474-24-9;474-25-9	10133		C02528	HMDB00518
chenodeoxycholic acid sulfate (1)	Lipid	Primary Bile Acid Metabolism	100021650	4531	235.11746
chenodeoxycholic acid sulfate (3)	Lipid	Primary Bile Acid Metabolism	100021652	4940	235.11746
cholate	Lipid	Primary Bile Acid Metabolism	136	5165	407.28029	81-25-4	221493		C00695	HMDB00619
cholate sulfate	Lipid	Primary Bile Acid Metabolism	100006637	4557	243.11491
cinnamoylglycine	Xenobiotics	Food Component/Plant	100002253	3127	204.06661	16534-24-0	709625	618829		HMDB11621
cis-4-decenoate (10:1n6)*	Lipid	Medium Chain Fatty Acid	100002796	4890	169.1234	505-90-8	5312351	4471776
citrate	Energy	TCA Cycle	1124	582	191.01973	77-92-9	311	305	C00158	HMDB00094
cysteine s-sulfate	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	100000808	640.9	199.96928	1637-71-4	115015	102939	C05824	HMDB00731
daidzein	Xenobiotics	Food Component/Plant	100001219	3566	253.05063	486-66-8	5281708	4445025	C10208	HMDB03312
dehydrolithocholate	Lipid	Secondary Bile Acid Metabolism	100001067	5360	373.27482	1553-56-6	159623	140347		HMDB00502
deoxycholate	Lipid	Secondary Bile Acid Metabolism	302	5294	391.28538	83-44-3	222528	389318	C04483	HMDB00626
digalactosylglycerol*	Lipid	Galactosyl Glycerolipids	100003065	781	415.14571			24695921
dihomo-linoleate (20:2n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	1231	5730	307.26425	2091-39-6	6439848	4944228	C16525	HMDB05060
dihomo-linolenate (20:3n3 or n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	100001739	5596	305.2486	17046-59-2	5280581	4471954	C03242	HMDB02925
dihydrocaffeate	Xenobiotics	Food Component/Plant	100002451	1430	181.05063	1078-61-1	348154	308986	C10447	HMDB00423
dihydroferulate	Xenobiotics	Food Component/Plant	100003432	1928	195.06628	1135-23-5	14340	13701
DIMBOA	Xenobiotics	Food Component/Plant	100003884	2165	210.04079	15893-52-4	2358	2268	C04720
docosadienoate (22:2n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	100001182	6034	335.29555	7370-49-2	5282807	4445934	C16533	HMDB61714
docosahexaenoate (DHA; 22:6n3)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	100000665	5525	327.23295	6217-54-5	445580	393183	C06429	HMDB02183
docosapentaenoate (n3 DPA; 22:5n3)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	100001181	5571	329.2486	2234-74-4	6441454		C16513	HMDB06528
docosapentaenoate (n6 DPA; 22:5n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	100001580	5624.5	329.2486	25182-74-5	6441454	4945614	C16513	HMDB01976
docosatrienoate (22:3n6)*	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	100015762	5850	333.27989
dodecanedioate (C12-DC)	Lipid	Fatty Acid, Dicarboxylate	100001102	2990	229.14453	693-23-2	12736	12213	C02678	HMDB00623
dodecenedioate (C12:1-DC)*	Lipid	Fatty Acid, Dicarboxylate	100019972	2700	227.12887
eicosanedioate (C20-DC)	Lipid	Fatty Acid, Dicarboxylate	100002951	5200.9	341.26973	2424-92-2	75502	68030
eicosapentaenoate (EPA; 20:5n3)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	2050	5450	301.2173	10-2005-9;10417-94-4	446284	393682	C06428	HMDB01999
eicosenoate (20:1)	Lipid	Long Chain Monounsaturated Fatty Acid	100001335	5950	309.2799		5282768	4445895	C16526	HMDB02231
enterodiol	Xenobiotics	Food Component/Plant	100003072	4327	301.14453	80226-00-2	123725	110294
enterolactone	Xenobiotics	Food Component/Plant	100003070	4515	297.11323	78473-71-9	10685477	8860823
erucate (22:1n9)	Lipid	Long Chain Monounsaturated Fatty Acid	1087	6355.6	337.3112	112-86-7	5281116	7924	C08316	HMDB02068
erythrose	Xenobiotics	Food Component/Plant	100001042	780	119.03498	583-50-6	94176	84990	C01796	HMDB02649
ferulate	Xenobiotics	Food Component/Plant	100001542	1755	193.05063	537-98-4	445858	393368	C01494	HMDB00954
flavin adenine dinucleotide (FAD)	Cofactors and Vitamins	Riboflavin Metabolism	327	2425	784.14985	146-14-5;84366-81-4	643975	559059	C00016	HMDB01248
flavin mononucleotide (FMN)	Cofactors and Vitamins	Riboflavin Metabolism	100000251	2390	455.09733	130-40-5	710	690	C00061	HMDB01520
gamma-CEHC	Cofactors and Vitamins	Tocopherol Metabolism	100002094	3843	263.12888	178167-75-4	133098	117455		HMDB01931
genistein	Xenobiotics	Food Component/Plant	100001221	3754	269.04554	446-72-0	5280961	4444448	C06563	HMDB03217
glycerol	Lipid	Glycerolipid Metabolism	1254	758	91.04007	56-81-5	753	733	C00116	HMDB00131
glyco-beta-muricholate**	Lipid	Primary Bile Acid Metabolism	100020214	4762	464.30176
glycocholate sulfate	Lipid	Primary Bile Acid Metabolism	100006639	4560	271.62565
glycodeoxycholate	Lipid	Secondary Bile Acid Metabolism	100000436	5281	448.30684	360-65-6	3035026		C05464	HMDB00631
guanosine-2',3'-cyclic monophosphate	Nucleotide	Purine Metabolism, Guanine containing	74	1480	344.04016	15718-49-7	92823	369712	C06194	HMDB11629
heneicosapentaenoate (21:5n3)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	100015797	5514	315.23295	24257-10-1	11998573	10171040
heptadecatrienoate (17:3)*	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	100020715	5390	263.20165		16061034	17220717	C16344
heptanoate (7:0)	Lipid	Medium Chain Fatty Acid	925	3670	129.0921	111-14-8	8094	7803	C17714	HMDB00666
hexadecadienoate (16:2n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	100009394	5398	251.20165	28290-73-5		13628094		HMDB00477
hexadecanedioate (C16-DC)	Lipid	Fatty Acid, Dicarboxylate	100001614	4615	285.20713	505-54-4	10459	10027	C19615	HMDB00672
hexadecatrienoate (16:3n3)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	100009393	5330	249.186	7561-64-0	5312428	4471853
hexadecenedioate (C16:1-DC)*	Lipid	Fatty Acid, Dicarboxylate	100019975	4380	283.19148
hexanoylglycine	Lipid	Fatty Acid Metabolism (Acyl Glycine)	100001527	2900	172.09791	24003-67-6	99463	89859		HMDB00701
hippurate	Xenobiotics	Benzoate Metabolism	100000014	2106.9	178.05096	495-69-2	464	451	C01586	HMDB00714
histidine	Amino Acid	Histidine Metabolism	355	755.9	154.0622	5934-29-2	6274	752	C00135	HMDB00177
hydroxy-undecanedioate (OH-C11:0-DC)*	Lipid	Fatty Acid, Monohydroxy	100021710	1482	231.1237
hyocholate	Lipid	Secondary Bile Acid Metabolism	100001279	5046	407.28029	547-75-1	92805	21403098	C17649	HMDB00760
I-urobilinogen	Cofactors and Vitamins	Hemoglobin and Porphyrin Metabolism	100001226	4190	591.31881	14684-37-8	26818	24980	C05790	HMDB04157
indole-3-carboxylate	Amino Acid	Tryptophan Metabolism	100002185	1710	160.0404	771-50-6	69867		C19837	HMDB03320
indoleacetate	Amino Acid	Tryptophan Metabolism	100001034	2200	174.05605	6505-45-9	802	780	C00954	HMDB00197
indolelactate	Amino Acid	Tryptophan Metabolism	100000463	2286	204.06661	832-97-3	92904	83867	C02043	HMDB00671
isohyodeoxycholate	Lipid	Secondary Bile Acid Metabolism	100015988	4980	391.28538	570-84-3	5283822	4446910		HMDB00664
isoleucylglycine	Peptide	Dipeptide	100003169	1992	187.10881	868-28-0	342532	303621		HMDB28907
isovalerate (i5:0)	Amino Acid	Leucine, Isoleucine and Valine Metabolism	100000708	1564	101.0608	503-74-2	10430	10001	C08262	HMDB00718
isovalerylglycine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	100001452	1950	158.08226	16284-60-9	546304	475516		HMDB00678
kynurenate	Amino Acid	Tryptophan Metabolism	98	2224	188.03531	492-27-3	3845	3712	C01717	HMDB00715
L-urobilin	Cofactors and Vitamins	Hemoglobin and Porphyrin Metabolism	100002568	4624	593.33446	34217-90-8	5280818	4444369	C05793	HMDB04159
lactobacillic acid	Xenobiotics	Bacterial/Fungal	100021065	5822	295.26425	503-06-0	10417	9988
laurate (12:0)	Lipid	Medium Chain Fatty Acid	181	5300	199.17035	143-07-7	3893	3756	C02679	HMDB00638
linoleate (18:2n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	180	5535	279.23295	60-33-3	5280450	4444105	C01595	HMDB00673
linolenate [alpha or gamma; (18:3n3 or 6)]	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	100001337	5450	277.2173		5280934	4444437	C06426	HMDB03073
linoleoyl ethanolamide	Lipid	Endocannabinoid	100006726	6150	322.27515	68171-52-8	5283446	4446566		HMDB12252
lithocholate	Lipid	Secondary Bile Acid Metabolism	405	5372	375.29047	434-13-9	9903	9519	C03990	HMDB00761
malate	Energy	TCA Cycle	409	615.6	133.01425	6915-15-7	525	510	C00149	HMDB00156
maltotriose	Carbohydrate	Glycogen Metabolism	100000276	812	503.16175	1109-28-0	439586	388669	C01835	HMDB01262
margarate (17:0)	Lipid	Long Chain Saturated Fatty Acid	891	5731	269.2486	506-12-7	10465	10033		HMDB02259
mead acid (20:3n9)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	100001472	5650	305.2486	20590-32-3	5312531	4471956		HMDB10378
myristate (14:0)	Lipid	Long Chain Saturated Fatty Acid	519	5440	227.20165	544-63-8	11005	10539	C06424	HMDB00806
myristoleate (14:1n5)	Lipid	Long Chain Monounsaturated Fatty Acid	100001198	5346.9	225.186	544-64-9	5281119	4444564	C08322	HMDB02000
N-acetyl-beta-glucosaminylamine	Carbohydrate	Aminosugar Metabolism	1216	759	219.09864	4229-38-3	439454	388560	C01239	HMDB01104
N-acetylisoleucine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	100001276	2325	172.09791	3077-46-1	306109	2081100		HMDB61684
N-acetylleucine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	1082	2400	172.09791	1188-21-2	70912	64075	C02710	HMDB11756
N-acetylmethionine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	1083	1787	190.05434	65-82-7	448580	395338	C02712	HMDB11745
N-acetylmuramate	Carbohydrate	Aminosugar Metabolism	100000283	860	292.10379	10597-89-4	5462244	74681	C02713	HMDB60493
N-acetylphenylalanine	Amino Acid	Phenylalanine Metabolism	100001256	2597	206.08226	2018-61-3	74839	67404	C03519	HMDB00512
N-acetylsphingosine	Lipid	Sphingosines	1302	6000	340.28571	3102-57-6	5497136	4593710	C00195	HMDB04950
N-acetyltaurine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	100005466	800	166.01795		159864	140553
N-acetylthreonine	Amino Acid	Glycine, Serine and Threonine Metabolism	100001274	821.6	160.06153	17093-74-2	152204	3841173		HMDB62557
N-acetyltyrosine	Amino Acid	Tyrosine Metabolism	100001104	1680	222.07718	537-55-3	68310	61606		HMDB00866
N-acetylvaline	Amino Acid	Leucine, Isoleucine and Valine Metabolism	1084	1704	158.08226	96-81-1	66789	60154		HMDB11757
N-delta-acetylornithine	Amino Acid	Urea cycle; Arginine and Proline Metabolism	100004523	858	173.09316		9920500	8096135
N-formylmethionine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	194	1543.8	176.03869	4289-98-9	439750	388809	C03145	HMDB01015
N-formylphenylalanine	Amino Acid	Tyrosine Metabolism	100006056	2360	192.06661	13200-85-6	759256	663938
N-linoleoyltaurine*	Lipid	Endocannabinoid	100005814	5505	386.23705
N-oleoyltaurine	Lipid	Endocannabinoid	100003119	5610	388.2527	52514-04-2	6437033	4941625
N-palmitoylglycine	Lipid	Fatty Acid Metabolism (Acyl Glycine)	100003686	5580	312.25441	2441-41-0	151008	133100		HMDB13034
N-stearoyltaurine	Lipid	Endocannabinoid	100003240	5782	390.26835	63155-80-6	168274	147194
N2,N6-diacetyllysine	Amino Acid	Lysine Metabolism	100006124	1604	229.11938	499-86-5	91827	82921
N2-acetyllysine	Amino Acid	Lysine Metabolism	100001721	828.3	187.10881	1946-82-3	92907	83869	C12989	HMDB00446
N6-acetyllysine	Amino Acid	Lysine Metabolism	100001734	1059	187.10881	692-04-6	92832	83801	C02727	HMDB00206
nisinate (24:6n3)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	100015785	5657	355.26425	68378-49-4	11792612	9967286		HMDB02007
nonadecanoate (19:0)	Lipid	Long Chain Saturated Fatty Acid	892	6068	297.2799	646-30-0	12591	12071	C16535	HMDB00772
octadecadienedioate (C18:2-DC)*	Lipid	Fatty Acid, Dicarboxylate	100019982	4676	309.20714
octadecanedioate (C18-DC)	Lipid	Fatty Acid, Dicarboxylate	100001615	5043	313.23843	871-70-5	70095	63283		HMDB00782
octadecenedioate (C18:1-DC)*	Lipid	Fatty Acid, Dicarboxylate	100019978	4875	311.22279
oleate/vaccenate (18:1)	Lipid	Long Chain Monounsaturated Fatty Acid	100008930	5655	281.2486
p-cresol glucuronide*	Amino Acid	Tyrosine Metabolism	100006191	2420	283.08232	17680-99-8	154035	135751		HMDB11686
p-cresol sulfate	Xenobiotics	Benzoate Metabolism	100001315	2890	187.00705	3233-57-7	4615423	3806480		HMDB11635
p-hydroxybenzaldehyde	Xenobiotics	Benzoate Metabolism	1276	2040	121.0295	123-08-0	126	123	C00633	HMDB11718
palmitate (16:0)	Lipid	Long Chain Saturated Fatty Acid	424	5618	255.23295	57-10-3	985	960	C00249	HMDB00220
palmitoleate (16:1n7)	Lipid	Long Chain Monounsaturated Fatty Acid	452	5475	253.2173	373-49-9	445638	393216	C08362	HMDB03229
pantethine	Cofactors and Vitamins	Pantothenate and CoA Metabolism	100002991	3590	553.23713	16816-67-4	452306	398402	C12661	HMDB03828
pentadecanoate (15:0)	Lipid	Long Chain Saturated Fatty Acid	980	5521	241.2173	1002-84-2;10002-84-2	13849	13249	C16537	HMDB00826
phenol sulfate	Amino Acid	Tyrosine Metabolism	100001510	2156	172.9914	937-34-8	74426	67018	C02180	HMDB60015
phenylacetate	Amino Acid	Phenylalanine Metabolism	100000011	2150	135.04515	103-82-2	999	10181341	C07086	HMDB00209
phenylacetylglycine	Peptide	Acetylated Peptides	100001275	2375	192.06661	500-98-1	68144	61452	C05598	HMDB00821
phenyllactate (PLA)	Amino Acid	Phenylalanine Metabolism	100000774	2208	165.05571	828-01-3	3848	3715	C05607	HMDB00779
phenylpyruvate	Amino Acid	Phenylalanine Metabolism	241	2515	163.04007	156-06-9	997	972	C00166	HMDB00205
prostaglandin F2alpha	Lipid	Eicosanoid	100000574	4658	353.23334	551-11-1	5280363	4444062	C00639	HMDB01139
pseudouridine	Nucleotide	Pyrimidine Metabolism, Uracil containing	821	1100	243.06226	1445-07-4	15047	21403010	C02067	HMDB00767
pyridoxate	Cofactors and Vitamins	Vitamin B6 Metabolism	100001121	2185	182.04588	82-82-6	6723	6467	C00847	HMDB00017
sebacate (C10-DC)	Lipid	Fatty Acid, Dicarboxylate	100001211	1788	201.11323	111-20-6	5192	5004	C08277	HMDB00792
stearate (18:0)	Lipid	Long Chain Saturated Fatty Acid	439	5872	283.26425	57-11-4	5281	5091	C01530	HMDB00827
stearidonate (18:4n3)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	100001229	5395	275.20165	111174-40-4	5312508	4471933	C16300	HMDB06547
STVLT	Peptide	Polypeptide	100009342	2692	518.28315
sulfate*	Xenobiotics	Chemical	100002528	616	96.9601	14808-79-8	1118	1086	C00059	HMDB01448
tartarate	Xenobiotics	Food Component/Plant	100000295	615.3	149.00916	87-69-4;6106-24-7	444305	852	C00898	HMDB00956
tartronate (hydroxymalonate)	Xenobiotics	Food Component/Plant	100000840	610	118.99859	80-69-3	45	44	C02287	HMDB35227
tauro-beta-muricholate	Lipid	Primary Bile Acid Metabolism	100001250	4774	514.28439	25696-60-0	168408	147312		HMDB00932
taurochenodeoxycholate	Lipid	Primary Bile Acid Metabolism	1629	5250	498.28948	6009-98-9	387316	343282	C05465	HMDB00951
taurocholate	Lipid	Primary Bile Acid Metabolism	1648	5150	514.28439	145-42-6	6675		C05122	HMDB00036
taurodeoxycholate	Lipid	Secondary Bile Acid Metabolism	1668	5257.4	498.28948	207737-97-1	2733768	2015539	C05463	HMDB00896
taurohyocholate*	Lipid	Secondary Bile Acid Metabolism	100004084	5000	514.28439
taurohyodeoxycholic acid	Lipid	Secondary Bile Acid Metabolism	100003869	5073	498.28948	38411-85-7	119046	106373
taurolithocholate	Lipid	Secondary Bile Acid Metabolism	100001065	5345	482.29456	516-90-5	10595	10150	C02592	HMDB00722
tauroursodeoxycholate	Lipid	Secondary Bile Acid Metabolism	100002912	5025	498.28948	14605-22-2	9848818	24539842		HMDB00874
tetradecadienoate (14:2)*	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	100020343	5292	223.17035	39039-37-7	5312409	4471834		HMDB00560
tetradecanedioate (C14-DC)	Lipid	Fatty Acid, Dicarboxylate	100001613	3985	257.17583	821-38-5	13185	12630		HMDB00872
threonylphenylalanine	Peptide	Dipeptide	100001125	2322	265.11938	16875-27-7	4099799	3313819		HMDB29068
thymidine	Nucleotide	Pyrimidine Metabolism, Thymine containing	872	1963.7	241.08299	50-89-5	5789	5585	C00214	HMDB00273
thymidine 5'-monophosphate	Nucleotide	Pyrimidine Metabolism, Thymine containing	1248	883	321.04933	33430-62-5	9700	10239189	C00364	HMDB01227
thymine	Nucleotide	Pyrimidine Metabolism, Thymine containing	882	1654	125.03565	65-71-4	1135	1103	C00178	HMDB00262
tricarballylate	Energy	TCA Cycle	2053	578	175.02481	99-14-9	14925	14220	C19806	HMDB31193
tyrosol	Amino Acid	Tyrosine Metabolism	100003493	2716	137.0608	501-94-0	10393	9964	C06044	HMDB04284
tyrosylglycine	Peptide	Dipeptide	100003598	1635	237.08808	673-05-5	259323	227627		HMDB29105
undecanedioate (C11-DC)	Lipid	Fatty Acid, Dicarboxylate	100001617	2440	215.12888	1852-04-6	15816	15037		HMDB00888
undecanoate (11:0)	Lipid	Medium Chain Fatty Acid	889	5219.2	185.1547	334-48-5	8180	7888	C17715	HMDB00947
urate	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	1134	757.1	167.02106	69-93-2;120K5305	1175		C00366	HMDB00289
uridine	Nucleotide	Pyrimidine Metabolism, Uracil containing	535	1457.6	243.06226	58-96-8	6029	5807	C00299	HMDB00296
ursocholate	Lipid	Secondary Bile Acid Metabolism	100002913	4648	407.28029	2955-27-3
valerate (5:0)	Lipid	Short Chain Fatty Acid	1136	1718	101.0608	109-52-4	7991	7701	C00803	HMDB00892
valerylglycine	Lipid	Fatty Acid Metabolism (Acyl Glycine)	100001451	2071	158.08226	24003-66-5	4737557	3924818		HMDB00927
xanthosine	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	100000299	1075	283.0684	146-80-5	64959	58484	C01762	HMDB00299
METABOLITES_END
#END