#METABOLOMICS WORKBENCH KDSpencer77_20230821_115049 DATATRACK_ID:4237 STUDY_ID:ST002837 ANALYSIS_ID:AN004639 PROJECT_ID:PR001776
VERSION             	1
CREATED_ON             	August 22, 2023, 12:07 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                         	9897084858
#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                   	(Blood)
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                         	9897084858
#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-00271	GROUP_ID:GOS	
SUBJECT_SAMPLE_FACTORS           	-	NACH-00272	GROUP_ID:GOS	
SUBJECT_SAMPLE_FACTORS           	-	NACH-00273	GROUP_ID:GOS	
SUBJECT_SAMPLE_FACTORS           	-	NACH-00274	GROUP_ID:GOS	
SUBJECT_SAMPLE_FACTORS           	-	NACH-00275	GROUP_ID:GOS	
SUBJECT_SAMPLE_FACTORS           	-	NACH-00276	GROUP_ID:CON	
SUBJECT_SAMPLE_FACTORS           	-	NACH-00277	GROUP_ID:CON	
SUBJECT_SAMPLE_FACTORS           	-	NACH-00278	GROUP_ID:CON	
SUBJECT_SAMPLE_FACTORS           	-	NACH-00279	GROUP_ID:CON	
SUBJECT_SAMPLE_FACTORS           	-	NACH-00280	GROUP_ID:CON	
SUBJECT_SAMPLE_FACTORS           	-	NACH-00281	GROUP_ID:CON	
#COLLECTION
CO:COLLECTION_SUMMARY            	After euthanasia the serum of the mice were collected and sent to Metabolon Inc
CO:COLLECTION_SUMMARY            	for UPLC-MS Analysis.
CO:SAMPLE_TYPE                   	Blood (serum)
#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-00271	NACH-00272	NACH-00273	NACH-00274	NACH-00275	NACH-00276	NACH-00277	NACH-00278	NACH-00279	NACH-00280	NACH-00281
Factors	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)	1.4032	0.8098	1.5299	1.3499	0.7722	1.1164	0.8538	1	0.8799	0.8594	1.1646
(14 or 15)-methylpalmitate (a17:0 or i17:0)	1.0764	0.8042	1.4342	1.4871	0.6268	1.0341	0.8825	0.9531	1	0.9184	1.3137
(16 or 17)-methylstearate (a19:0 or i19:0)	1.3275	0.861	1.4733	1.8188	0.5996	0.9749	0.7538	1.0505	1	0.91	1.2277
(2 or 3)-decenoate (10:1n7 or n8)	1.3999	0.9562	1.1618	2.7019	0.7576	1.0183	0.9082	1	0.7474	0.8082	1.0591
1,5-anhydroglucitol (1,5-AG)	0.9416	0.8774	0.9095	1.0665	1.0139	1	1.0109	1.0324	0.8817	0.7543	1.0391
1-arachidonoyl-GPA (20:4)	1.0055	0.8957	0.6982	1.0457	0.7393	1.1136	0.8024	1	1.2513	0.9679	1.1404
1-arachidonoyl-GPI (20:4)*	0.5702	0.8251	1.0613	1.2198	0.8118	1.2985	1	1.0514	1.1219	0.8636	0.8727
1-arachidonylglycerol (20:4)	1.9471	0.3904	0.4579	1.4274	0.7323	1.3504	1	1.2986	1.0815	0.5676	0.8572
1-carboxyethylisoleucine	0.8587	1.6985	0.8728	0.5289	1.5614	1.1533	1.0972	0.7097	1	1.2762	0.7717
1-carboxyethylleucine	1.1893	1.6387	0.9574	0.608	1.3466	1	1.1746	0.5754	0.9699	1.164	0.5853
1-carboxyethylphenylalanine	2.055	1.5676	0.9292	0.6132	1.2113	1	1.1753	0.5399	0.8827	1.1298	0.4991
1-carboxyethyltyrosine	4.6688	2.0896	1.1179	0.5773	2.2199	0.9891	1	0.6031	0.6754	0.9853	1.1619
1-carboxyethylvaline	1.1782	1.7611	0.9822	0.7706	1.2792	1.0823	1.1261	0.5525	0.9087	1	0.8146
1-dihomo-linolenylglycerol (20:3)	0.4555	0.79	0.5474	0.9367	1.1977	1	0.5608	1.8011	1.7049	1.093	1.968
1-dihomo-linoleoylglycerol (20:2)	0.6168	0.4689	1.1279	1.8209	0.808	1	0.7614	1.1911	1.4695	0.675	1.3862
1-docosahexaenoylglycerol (22:6)	1.7782	0.3687	0.8254	1.8135	0.8581	1.3739	0.8153	1.7238	1.5647	0.6924	1
1-heptadecenoylglycerol (17:1)*	0.2118	0.9651	0.5551	1.6104	0.8127	1	0.4844	1.267	1.9435	1.1529	2.2615
1-linolenoylglycerol (18:3)	0.4553	0.8756	1.1469	1.701	0.9727	1	0.6983	1.228	1.4048	0.7625	1.2392
1-linoleoyl-GPA (18:2)*	1.4042	0.7453	0.729	1.0458	0.9432	1	0.677	1.069	1.0927	0.8538	1.1577
1-linoleoyl-GPG (18:2)*	1.1511	0.641	1	1.0795	0.6504	1.1018	0.6745	0.7181	1.2322	0.8284	1.1208
1-linoleoyl-GPI (18:2)*	1.0676	1	1.0798	1.2057	0.927	1.2723	0.9466	1.1611	0.9627	0.7907	0.8051
1-linoleoyl-GPS (18:2)*	0.5888	0.8408	2.1228	1	0.3841	1.2693	0.6015	0.9373	1.3975	1.2954	2.4578
1-linoleoylglycerol (18:2)	0.6704	0.6583	0.7039	2.1318	1	1.3246	0.85	1.4814	1.8168	0.937	1.6551
1-myristoylglycerol (14:0)	0.8698	0.936	1.0003	2.0382	0.9674	0.9997	0.9809	1.3021	1.7857	0.8698	1.4756
1-oleoyl-GPG (18:1)*	1.2243	0.7548	0.8019	1.019	0.7414	1.1274	0.6435	0.5809	1.4409	1	1.6562
1-oleoyl-GPI (18:1)	1.0047	1.013	0.8893	0.8998	0.7543	1.1842	0.8453	0.8987	1.0333	1.0414	1
1-oleoyl-GPS (18:1)	0.847	1.4819	1.4591	0.4509	0.7776	1	0.7969	0.7114	1.32	1.6664	3.5182
1-oleoylglycerol (18:1)	0.2201	0.7399	1.3572	1.7733	0.6322	1.0603	0.5556	1	2.1239	0.9983	2.1313
1-palmitoleoylglycerol (16:1)*	0.1731	0.9962	1.2847	4.0577	0.7474	0.8529	0.6989	1.1524	1.9006	1	1.655
1-palmitoyl-GPA (16:0)	0.7699	0.9355	0.6396	1	1.2986	0.8339	0.8516	1.1947	1.2296	1.1063	1.4116
1-palmitoyl-GPG (16:0)*	1.5498	0.7264	1	1.009	0.7747	1.1823	0.646	0.7069	1.3123	0.8788	1.6409
1-palmitoyl-GPI (16:0)	0.936	0.9068	0.945	0.9975	1.0515	1.3614	1	1.4516	1.0303	1.1093	0.8415
1-palmitoyl-GPS (16:0)*	0.6841	1.3461	0.8622	0.627	0.6786	1.0736	1.0247	0.4955	1.5363	1.3456	1
1-palmitoylglycerol (16:0)	0.6847	0.7552	1.1118	1.1911	1	0.904	0.633	1.7971	1.2637	0.8061	1.9656
1-stearoyl-GPG (18:0)	1.9118	0.9015	0.7635	1	0.9817	1.3966	1.0514	0.7963	1.1601	1.0472	0.7396
1-stearoyl-GPI (18:0)	0.9377	0.7927	0.9096	1.0855	1	1.297	1.1409	1.1368	1.0286	0.9141	0.7877
10-heptadecenoate (17:1n7)	0.9526	0.6688	1.6242	1.9104	0.5984	1.1899	0.9538	1	1.0506	0.9957	1.3487
10-nonadecenoate (19:1n9)	1.1126	0.671	1.6451	1.5703	0.5523	1.0811	0.8384	1	0.909	0.9298	1.2463
10-undecenoate (11:1n1)	2.4068	0.6735	1.5112	1.4624	0.72	1.4613	0.8937	1.075	0.5852	1	0.6517
12,13-DiHOME	1.3257	0.5118	1.212	1.0882	0.4455	1.0637	1.1867	1	0.7206	0.99	0.7713
12-HEPE	0.439	1.0968	1	1.5631	0.3278	1.3346	1.04	0.3657	0.9453	1.401	0.752
12-HETE	1.4152	1.0997	0.8267	1.2224	0.3275	0.8951	1.0629	0.3582	1	1.5063	0.7802
12-HHTrE	1.9161	1.2142	1.1166	1	0.4504	0.679	0.8808	0.491	0.8426	1.6468	1.0788
13-HODE + 9-HODE	1	0.5747	1.0234	1.1681	0.3706	1.3737	1.0817	1.0561	0.9088	0.8754	0.8586
14-HDoHE/17-HDoHE	0.7763	1.063	1	1.4695	0.3191	1.5625	0.8964	0.4103	1.0696	1.0296	0.9489
16-hydroxypalmitate	1.6623	0.6075	1.2474	1.1992	0.4303	1	1.1126	1.0265	0.5119	0.5783	0.6116
18-methylnonadecanoate (i20:0)	1.1308	0.6243	0.6442	0.7309	0.6829	1	0.6408	1.0957	1.0648	1.0386	1.0133
1H-indole-7-acetic acid	0.9014	0.8108	0.6706	1.2246	1.2331	1.0775	1	0.9127	1.0882	1.0412	0.8844
2'-deoxyuridine	2.0401	0.7328	0.7423	1.1036	1.2326	0.9262	1	1.0511	0.7864	0.8135	1.0278
2'-O-methyluridine	1.3384	1.1537	1	0.7699	0.8761	1.2987	1.6708	0.9589	0.9056	1.1982	0.8029
2,3-dihydroxy-2-methylbutyrate	0.9686	1.6882	1.4265	1.104	1.4065	0.7579	1	0.879	0.8961	0.8076	1.0982
2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)*	0.8629	1.0945	1	0.8677	1.05	1.2423	1.076	0.9541	0.8256	0.9238	1.2386
2-amino-p-cresol sulfate	0.4156	0.6616	0.4156	1.3597	1.0976	0.5092	1.6001	0.5813	1.0452	0.9548	1.4807
2-aminophenol sulfate	1.1368	0.9131	0.8565	0.6105	1.0514	1.07	0.7934	1	0.6703	1.1175	1.8771
2-arachidonoylglycerol (20:4)	1.6416	0.4964	0.7646	1.8847	0.6572	1	0.8838	1.6058	1.5654	0.6888	1.1625
2-hydroxy-3-methylvalerate	0.7191	1.0329	0.8927	0.9671	0.8394	1.3043	1.2359	0.9069	1.0384	1.0373	1
2-hydroxyarachidate*	1.2581	0.4977	1.1261	1	0.8545	1.0258	1.0666	1.2456	0.7013	0.6807	0.6775
2-hydroxydecanoate	1.5167	0.5656	0.9588	1.1454	0.6343	1.2938	1.1	1.1536	0.8273	1	0.6606
2-hydroxylaurate	1.2107	0.5849	1	1.092	0.5604	1.3642	1.4611	1.0606	0.779	0.9717	0.9398
2-hydroxyoctanoate	1.3171	0.6515	0.9667	1	0.8823	1.1527	1.0237	1.0201	0.8245	1.094	0.7554
2-hydroxyoleate	1.3057	0.5524	1.0485	0.9695	0.7258	1.1874	1.1821	1	1.0033	0.6386	0.9366
2-hydroxypalmitate	1.5897	0.7606	1.1709	1.6338	0.7043	1.3549	1.5003	1	0.9062	0.9604	0.8723
2-hydroxystearate	1.2448	0.8772	0.9519	1.3603	0.681	1.338	1.337	0.8954	1.0988	1	0.9984
2-linoleoylglycerol (18:2)	0.6584	0.7657	1	2.9649	0.9031	1.213	0.8268	1.2875	1.7082	0.8314	1.6707
2-methylbutyrylglycine	0.4689	1	0.7081	0.6051	1.239	1.9331	1.2867	0.9571	0.9904	1.0471	1.0621
2-methylcitrate/homocitrate	0.4256	1.124	0.9214	1.1819	1	0.9365	1.1468	0.727	0.925	1.0014	1.0432
2-naphthol sulfate	0.5735	1	0.8968	0.8649	0.9039	1.4847	1.478	1.3453	0.8473	1.0873	1.0109
2-oleoylglycerol (18:1)	0.1711	0.8422	1.2801	1.197	0.8153	0.9938	0.4951	1	2.1933	1.1097	3.1986
2-oxindole-3-acetate	0.9877	1.0533	0.8907	0.5848	1	0.5848	0.6438	1.1296	0.5848	1.2569	1.8221
2-palmitoleoyl-GPC (16:1)*	0.5829	1.1853	0.8029	1.3099	0.7631	1.0504	1	0.6244	1.0015	1.1727	0.827
2-palmitoleoylglycerol (16:1)*	0.4311	0.9856	1.1693	2.5635	0.8031	0.8123	0.4311	1.0144	1.6947	0.91	1.2143
2-palmitoyl-GPC (16:0)*	0.5878	1.0402	0.9917	1.032	1.1143	1.1082	1	0.9107	1.0843	0.9936	0.8107
2-stearoyl-GPE (18:0)*	0.844	1	0.74	0.9849	1.3587	1.257	0.8912	1.285	1.4497	1.2612	0.866
3,4-methylene heptanoylglycine	0.6591	0.6667	1.0166	1.1917	0.8105	1.5508	1.1091	1.029	0.6066	1	0.7863
3,5-dichloro-2,6-dihydroxybenzoic acid	0.9581	1.064	0.8213	1.1745	1.1904	0.9181	1.2044	1.0091	0.873	1	0.674
3-(4-hydroxyphenyl)lactate	1.5286	1.2296	0.8352	0.958	1.2844	1.2295	1.1369	0.7224	0.9758	1	0.7809
3-bromo-5-chloro-2,6-dihydroxybenzoic acid*	1.3282	1	0.8342	0.8783	1.0886	1.0957	1.1526	1.0612	0.8547	0.8665	0.5287
3-carboxy-4-methyl-5-pentyl-2-furanpropionate (3-CMPFP)**	0.6787	0.6787	1.1542	0.6787	0.6787	1.0034	1.0883	0.9345	0.6787	0.9966	0.6787
3-ethylphenylsulfate	0.772	1.2138	0.9269	0.9265	1.2934	0.988	0.5611	1	1.0392	1.1794	1.686
3-formylindole	1.6336	0.9552	1.0367	1.0871	1.1512	0.9973	0.7879	0.8764	1	0.9297	1.2663
3-hydroxy-2-ethylpropionate	0.3296	1	0.8963	1.1098	0.9328	1.4203	1.1167	0.8662	1.2783	1.1369	0.9681
3-hydroxydecanoate	1.4264	0.856	1.2414	1.0851	0.5086	1.1626	1.0591	1	0.5612	0.8267	0.5172
3-hydroxyhexanoate	1.1764	0.9234	0.9226	0.8523	1.307	1.2092	1.0737	1.4644	0.5565	1	0.5771
3-hydroxylaurate	1.5283	0.726	1.4291	1	0.318	1.4451	1.1128	1.158	0.4303	0.8836	0.4975
3-hydroxymyristate	1.3234	0.6405	1.1195	1	0.3558	1.3821	1.0844	1.122	0.5264	0.8965	0.6056
3-hydroxyoctanoate	1.211	0.8592	1.0544	1.0498	0.6282	1.0934	1.0825	1	0.6117	0.8572	0.6791
3-hydroxyoleate*	1.7511	0.6768	1.2752	1.5855	0.3535	1.2911	1.1368	1	0.6429	0.753	0.7377
3-hydroxypalmitate	2.1963	0.9921	1.1598	1.3109	0.667	1.1244	0.8787	1.0957	0.7412	0.6449	1
3-hydroxystearate	1.5978	0.6512	1.1794	1.0834	0.3559	1.0338	1.0403	1	0.5066	0.5283	0.444
3-indoleglyoxylic acid	1.3679	1.0057	0.779	1.0166	1.7326	1.2208	0.8207	0.7556	1	0.8117	0.9731
3-indoxyl sulfate	0.73	0.9481	1.2302	0.8807	0.4738	1.3056	1.1572	0.7202	1	1.2219	1.3396
3-methyl-2-oxobutyrate	1.9351	0.9895	1.6775	1.3422	1.0917	0.9993	1	1.391	0.7919	0.7847	0.91
3-methyl-2-oxovalerate	1.7149	0.9519	1.6973	0.8778	1.1685	1	1.0486	1.366	0.9006	0.7911	0.8251
3-phenylpropionate (hydrocinnamate)	4.1562	1	0.6242	1.3407	1.785	0.6952	0.7039	0.9775	0.929	1.3265	1.1236
3beta-hydroxy-5-cholestenoate	3.7296	0.8131	0.9465	0.6238	1.1914	0.6238	1.1466	0.8671	0.6238	1.0535	0.6238
4-acetylphenol sulfate	0.4461	0.9116	0.4461	0.4461	1.1034	0.4461	0.4461	1	0.4461	1.0136	0.4461
4-allylcatechol sulfate	0.8487	3.4439	2.2799	4.1898	4.1065	0.4007	0.7731	0.7317	1	2.6866	0.6315
4-allylphenol sulfate	0.369	1.3651	1.2198	1.7936	1.1234	0.7038	0.8008	0.7997	1.0214	0.9786	0.369
4-ethylcatechol sulfate	0.9043	1.2765	1.1148	1.1864	1.5187	0.941	0.6839	0.8725	0.876	1	1.3662
4-ethylphenylsulfate	0.7689	1.3212	1.1628	1.363	1.6671	0.9252	0.8545	0.802	0.7829	1	1.2915
4-hydroxycinnamate	0.9128	1.7964	2.7306	0.7321	1.87	0.5829	0.8604	0.921	1	1.3229	1.5315
4-hydroxycinnamate sulfate	0.3228	1.1714	1.08	0.3108	1.1769	0.3108	0.3108	0.92	0.3108	0.8602	1.8416
4-hydroxyhippurate	0.1457	1.5064	0.8562	1.0561	1.3956	0.9904	1	0.9087	0.9024	1.1589	1.4977
4-hydroxyphenylacetate	1.5711	1.2808	0.9768	1.0232	1.347	0.7966	0.7099	0.974	0.6406	0.6406	1.7935
4-hydroxyphenylpyruvate	5.537	1.7698	0.9194	0.9475	2.5722	1.0484	1.0478	0.8585	0.9316	0.7898	1
4-methyl-2-oxopentanoate	1.8969	0.9834	1.9866	0.824	1.4478	1	0.9913	1.6958	0.946	0.8651	1.2416
4-methylbenzenesulfonate	0.5539	0.8404	0.9289	1.2472	1.1009	1.0565	0.9862	0.9803	1.3036	1	1.5786
4-methylcatechol sulfate	1	1.1581	0.7149	1.1861	0.8364	0.9604	0.8557	1.2334	0.9854	1.8234	1.4881
4-methylhexanoylglycine	0.2522	1.0475	0.6987	1	1.2128	1.3686	1.2712	0.7981	0.8896	1.1895	0.7768
4-vinylguaiacol sulfate	0.0893	0.0893	0.0893	0.0893	0.0893	0.9003	1.3677	1.0997	0.0893	0.0893	0.0893
4-vinylphenol sulfate	0.459	1	0.8457	1.0313	1.3203	2.213	2.4199	2.0221	0.5397	0.6417	0.7547
5,6-dihydrouracil	0.475	1.0935	0.5328	0.72	0.8015	1.1652	1.8797	0.9065	1.0993	1.2521	0.475
5,6-dihydrouridine	0.6866	0.8313	0.9984	1.102	0.9589	1.205	1.351	1	0.9843	1.2068	1.2702
5-dodecenoate (12:1n7)	1.3405	0.7616	1.0352	1.2254	0.5498	1.137	1.2284	1	0.888	0.8225	0.4978
5-hydroxyhexanoate	0.9287	1.0219	0.884	1.0637	1.4256	1.1002	0.8959	0.8835	0.7912	1	1.0908
5-hydroxyindoleacetate	1.6495	1.1802	0.9731	1.2031	0.936	1.4767	1.3838	0.9778	0.8802	1	0.8196
5-methyluridine (ribothymidine)	1.1194	0.9304	0.7541	0.9906	1.173	1.3102	1.1786	1	0.9483	1.1486	0.6674
5-oxoproline	1.6869	0.8766	1.0572	0.919	1.0754	0.8953	0.8665	1.3758	1	0.9318	2.412
6-beta-hydroxylithocholate	22.2684	0.8078	2.0817	0.3964	0.3025	1.4543	0.2879	0.929	1	1.5098	1.7983
6-hydroxyindole sulfate	3.4627	0.9815	1	0.567	0.9983	1.5788	0.9554	0.8779	1.2679	1.3473	1.4307
6-oxopiperidine-2-carboxylate	0.878	1.0735	1.3454	0.8036	1.0099	1.4858	0.9721	0.8778	0.9042	1	1.0534
7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca)	7.0653	0.9628	1.0173	0.9849	1	0.9949	1.1069	1.0997	0.9511	1.0135	0.8788
7-ketodeoxycholate	35.8581	1.7023	0.9722	0.5978	0.8087	2.8392	0.48	0.9279	1	1.7293	2.7348
9,10-DiHOME	1.7098	0.5565	1.4078	1.0858	0.571	1.2151	1	0.9726	0.928	0.9173	1.1023
aconitate [cis or trans]	0.8526	1.0212	1.2347	0.9957	1.0396	1.0109	0.9428	0.9418	1	0.8892	1.2226
adenosine 5'-diphosphoribose (ADP-ribose)	0.2978	0.9864	1.0388	0.2978	0.3091	1.0136	1.0508	0.41	1.1151	0.9137	2.7069
adrenate (22:4n6)	0.9532	0.608	1.1644	1.107	0.6143	2.0839	1	0.9564	1.0948	0.8788	1.0725
alpha-CEHC	1.909	1.2613	0.9333	1.0667	1.1467	0.6142	1.3069	0.6853	0.3728	0.5795	0.3728
alpha-CEHC glucuronide*	5.258	0.8909	0.8909	0.921	1.0801	0.8909	0.8909	1	0.8909	0.8909	0.8909
alpha-CEHC glycine*	0.431	1.2762	0.431	0.431	0.431	0.431	1.5812	0.7238	0.431	0.431	0.431
alpha-hydroxyisocaproate	1.1238	1.1973	0.94	0.8782	0.9678	1.1115	1.0003	0.8595	0.9304	1	1.132
alpha-hydroxyisovalerate	0.9869	1	0.8337	0.9548	0.9044	1.2563	1.2419	1.0633	0.921	1.0395	1.0727
alpha-muricholate	16.654	1.5553	1.0447	0.3607	0.6003	1.807	0.144	0.6957	0.5592	1	2.1366
arachidate (20:0)	0.9022	0.8366	0.9444	1.0359	1.1414	0.9873	0.6999	1.1601	1.1501	1	1.4775
arachidonate (20:4n6)	0.9927	0.7904	1.3639	1.1901	0.6939	1.3303	1.0536	0.8257	1.0034	0.9785	1
azelate (C9-DC)	0.4728	0.7168	0.485	0.7285	1	1.2062	1.0314	1.184	0.9454	1.3448	1.7724
benzoate	0.8332	0.9353	1.4502	1.5243	1	0.9183	0.9639	1.5429	1.2229	0.9348	2.4139
beta-hydroxyisovalerate	0.9735	1	1.0491	1.0138	1.2127	0.6925	0.4099	1.0051	0.4452	1.0932	0.8962
beta-muricholate	46.7989	1.323	1.0392	0.956	0.72	2.3235	0.4479	0.8422	0.6613	1	1.7223
biopterin	0.6048	1.0014	0.9622	1.0724	0.8844	1.1881	1.0679	0.9435	0.901	1	1.0375
branched chain 14:0 dicarboxylic acid**	0.3449	0.8788	0.4164	1.2626	3.2805	1.4503	1.1259	0.9917	1	1.9756	0.4366
branched-chain, straight-chain, or cyclopropyl 10:1 fatty acid (1)*	0.8983	0.7592	0.7592	0.7592	0.7592	1.1026	0.7592	0.9667	1.0333	1.3273	0.7592
branched-chain, straight-chain, or cyclopropyl 10:1 fatty acid (2)*	0.7359	0.8935	0.9748	1.0252	1.0769	1.7089	0.9385	1.2866	0.881	1.5611	0.7359
branched-chain, straight-chain, or cyclopropyl 10:1 fatty acid (3)*	0.6092	1.0352	0.6092	1.0077	0.6092	0.6092	0.9923	1.2023	0.6092	0.9891	0.6092
branched-chain, straight-chain, or cyclopropyl 12:1 fatty acid*	1.8035	0.6755	1.4869	1.1274	0.355	1.2914	0.9888	1.2034	0.5664	1	0.5761
butenoylglycine	0.5323	1.3124	0.7645	0.8998	1.1233	1.5727	1.4062	0.7869	1	1.0465	0.5904
butyrate (4:0)	3.4851	1.0248	1.5729	1.1252	0.8257	1	1.2055	0.9449	0.8509	0.8669	0.8229
butyrylglycine	0.1615	1.3866	0.5689	1.0247	0.969	1.4244	1.1637	0.4749	1.2475	1	0.4083
C-glycosyltryptophan	0.6623	0.7094	1	0.8132	1.0419	0.7982	1.1649	1.034	0.844	1.1582	1.4069
caprate (10:0)	1.1206	0.786	1.0173	1.3394	0.6036	1.0807	1	0.9494	0.9754	0.8259	1.0291
caproate (6:0)	0.8996	0.9608	1.0402	1.5799	0.8232	1.0498	2.0663	1	0.9654	0.8222	1.0223
caprylate (8:0)	1.1312	0.9195	0.965	1.2137	0.7077	1.0326	1.5734	0.988	1	0.9916	1.0816
catechol sulfate	0.702	1.5579	1	2.0875	2.2445	0.7494	1.0292	0.9807	0.6497	2.3757	0.9185
chenodeoxycholate	10.505	0.3764	1.6536	1.4227	1	0.6837	0.9452	0.6264	1.4374	0.6033	1.7548
cholate	17.8445	1.0094	0.4267	0.4651	1.4388	2.3988	0.1061	0.6854	1	1.0694	0.6041
cinnamoylglycine	0.5166	1.2264	0.5911	1.0448	1.4057	0.6819	0.7722	0.9169	1	1.2625	1.7115
cis-4-decenoate (10:1n6)*	2.9771	0.6574	1.9306	1.5139	0.6426	1.6859	1	1.3929	0.5388	0.7841	0.5467
citrate	0.8618	1.0257	1.0111	1.3323	1	0.9612	0.7904	0.839	1.216	0.8764	1.6634
corticosterone	1	0.365	1.0987	0.6271	1.2537	2.2953	0.8762	0.2597	3.2214	1.7097	0.3818
deoxycholate	14.3933	0.6495	1.0248	1	0.4955	1.0855	0.3874	0.7293	0.6397	1.0765	1.4227
dihomo-linoleate (20:2n6)	0.7571	0.5827	1.2525	1.3116	0.528	1.1353	0.792	1	1.0682	0.9047	1.1885
dihomo-linolenate (20:3n3 or n6)	0.6531	0.6849	1.3669	1.43	0.6781	1.3193	0.9491	0.9868	1.0195	1	1.1668
docosadienoate (22:2n6)	0.9018	0.4325	0.6845	1.5814	0.7881	1.188	1	1.2363	1.2402	0.7737	1.0751
docosadioate (C22-DC)	1.1056	0.6174	1	0.9502	0.9285	1.5868	1.4311	1.0272	1.0219	0.794	0.5592
docosahexaenoate (DHA; 22:6n3)	0.8389	0.7047	1.3766	1.4002	0.7032	1.539	1.2571	1	0.9978	1.1024	0.8202
docosapentaenoate (n3 DPA; 22:5n3)	0.529	0.6649	1.3427	1.4634	0.8	1.3921	1.1259	1.0027	0.9012	1	0.964
docosapentaenoate (n6 DPA; 22:5n6)	0.9132	0.57	1.1955	1.2909	0.4967	1.1795	1.0785	1	1.1494	0.9391	0.914
docosatrienoate (22:3n3)	0.7031	0.5203	0.8119	1.1109	1	0.8734	0.8275	1.5272	1.1338	1.0311	1.3426
docosatrienoate (22:3n6)*	0.3451	0.536	1.4593	1.6017	0.2235	1.317	0.5771	0.5748	2.3511	1	1.7326
dodecadienoate (12:2)*	1.6803	0.5403	1.4972	1.1724	0.3908	1.3071	1	1.1796	0.5679	0.8005	0.5185
dodecanedioate (C12-DC)	2.5356	0.7177	1.0327	1.0364	0.6943	1.0473	1.2941	1	0.9037	0.5248	0.7492
eicosanedioate (C20-DC)	1.2947	0.5534	0.7874	0.8275	1.0006	1.454	1.4359	1.1556	1	0.9178	0.5191
eicosapentaenoate (EPA; 20:5n3)	0.5188	0.7747	1.5343	1.5455	0.7602	1.355	1	0.9248	0.8661	1.0188	1.093
eicosenedioate (C20:1-DC)*	12.5867	1.5515	1	0.9798	0.8904	1.5428	0.9074	1.2045	0.6583	1.3736	0.5914
eicosenoate (20:1)	1	0.5461	1.2062	1.7001	0.5769	1.1162	0.7911	0.8923	1.1834	0.9857	1.2466
equol sulfate	0.9162	0.8436	0.2486	0.54	1.1507	1.0693	0.8098	1.0651	1.107	1	1.1479
erucate (22:1n9)	0.7063	0.5771	0.9203	0.8833	1.0072	1.004	0.7605	1.156	1.4954	1	1.4682
ethyl glucuronide	0.7546	1	0.4676	1.3156	0.8716	0.9955	1.1609	0.9324	1.0716	1.6321	2.544
flavin adenine dinucleotide (FAD)	1.2616	0.7856	0.9077	1	1.2929	0.9941	1.0623	0.9888	1.0311	0.8781	1.1344
glycerol	1.67	1	1.1954	0.8068	0.8914	1.0196	0.8231	1.0176	0.926	0.8893	1.2591
glycine conjugate of C10H14O2 (1)*	0.284	1	0.7328	1.1371	1.2971	1.3649	1.3582	0.8909	0.8567	1.0825	0.5385
glycine conjugate of C6H10O2 (2)*	0.3093	1.1297	0.7473	0.954	1.391	1	1.0945	0.9654	0.9886	1.3511	1.2764
glycine conjugate of C6H10O2 (3)*	0.8509	0.8212	0.7908	1.1779	0.5926	1.2711	1.093	1.0001	1	0.8063	1.5309
guaiacol sulfate	0.5908	0.5908	0.5908	0.5908	0.7231	1.1252	1.2982	1.3838	0.5908	0.6634	1
guanosine	0.4879	1.0423	0.4879	1.3116	0.5286	0.6934	1.0948	0.9639	1.0361	0.763	1.1865
heneicosapentaenoate (21:5n3)	0.6216	0.6216	1.3987	1.9967	0.7304	1.1098	1.0616	0.8877	0.9384	0.7842	1.1427
heptanoate (7:0)	0.9556	0.7829	0.7789	1.2218	0.8258	1.0416	1.4477	1.618	1	0.9032	1.0652
heptanoyl glycine	0.2865	1.0934	0.5017	0.6022	1	1.526	1.7337	0.6094	1.0783	1.451	0.2505
hexadecadienoate (16:2n6)	2.1189	0.5657	1.5054	1.4813	0.6624	1.2743	0.9031	1	0.8004	0.8015	1.0016
hexadecanedioate (C16-DC)	3.1167	0.6783	1.0169	0.9243	0.9543	1.6199	1.3	1	0.9243	1.1153	0.5891
hexadecatrienoate (16:3n3)	1.9043	0.693	1.5885	1.349	0.799	1.3923	0.8734	1.2799	0.876	0.8542	1
hexadecenedioate (C16:1-DC)*	4.261	0.7549	1.1943	0.9201	0.4355	1.5382	1.258	1.0961	0.6278	1	0.3739
hexanoylglycine	0.2469	1.361	0.548	1.0932	0.8119	1.2966	1.2066	0.6154	1.1951	1	0.5003
hippurate	0.4631	1.259	0.8808	1.0358	1.7779	0.7189	0.7091	1	0.9085	1.1161	2.1576
histidine	1.6013	0.8787	0.908	0.9989	1.3688	1.1413	1	0.9329	0.8841	1.09	1.5269
homovanillate sulfate	0.3056	1.3301	0.7856	0.4462	0.72	1.2489	1.4075	1.0307	0.3056	1.4619	0.9693
hypoxanthine	0.2464	1.2252	0.7897	0.7497	0.2464	0.898	1.102	0.7279	1.1358	1.1886	2.088
indole-3-carboxylate	1.6796	0.7807	0.6363	0.8766	0.9056	1	1.2405	1.1117	0.9264	1.0197	1.1538
indoleacetylglycine	0.392	1.0758	0.7174	1	0.7989	1.0421	0.6959	0.7703	1.2986	1.3282	1.5478
indoleacrylate	2.0312	0.443	0.8596	0.3844	0.5981	1.3677	0.9418	1.2084	1	1.0664	1.1358
indoxyl glucuronide	4.0721	0.4344	1	0.4344	0.4344	1.5091	0.6196	0.7012	1.1756	0.9594	1.6635
inosine	0.034	1.1619	0.5774	1.088	0.3973	1	1.2673	0.7644	1.2041	1.1485	0.9571
isocaproate (i6:0)	1.7985	1	0.8819	0.8819	0.8819	0.8819	0.8819	0.8819	0.8819	0.8819	0.8819
isocaproylglycine	0.2125	1.7006	0.6655	0.948	1.5814	1.8274	1.6328	0.7855	1	1.3531	0.4801
isoleucylglycine	0.4225	1.7801	0.4225	1	0.6504	1.7557	2.2543	0.5595	1.2696	0.9759	0.4225
isovalerate (i5:0)	2.3682	0.8668	1.0239	0.837	1.5207	0.9724	1.0679	0.6922	1.3367	0.8381	1
isovalerylglycine	0.1553	1.1936	0.7211	0.707	1.1649	1.3089	1.0607	0.7769	1.2791	0.8308	1
kynurenate	0.8325	1.6585	0.7954	1	1.941	1.157	0.8897	0.845	0.9806	1.0127	1.0527
laurate (12:0)	1.6169	0.5935	1.1298	1.4368	0.5076	1.095	1.0044	1	0.7508	0.7463	0.8988
linoleate (18:2n6)	1.4533	0.6768	1.5018	1.5247	0.7461	1.3048	0.9073	1	0.9265	0.8287	1.1814
linolenate [alpha or gamma; (18:3n3 or 6)]	1.8739	0.5933	1.5927	1.4651	0.6596	1.2313	0.9109	1.0195	0.7285	0.7623	1
linoleoyl ethanolamide	1.7998	0.7565	1	1.6571	0.5903	1.3688	1.2966	1.1532	0.8952	0.9457	0.7441
margarate (17:0)	1	0.7763	1.2632	1.5403	0.7292	1.0659	0.8915	0.907	1.0294	0.8388	1.2311
mead acid (20:3n9)	0.6078	0.6364	1.3487	1.5425	0.3966	1.3245	0.7217	0.7313	1.5886	1	1.3751
methyl glucopyranoside (alpha + beta)	0.6543	1.0407	0.4499	0.6588	1.0632	1.3603	0.9719	1	1.5147	1.6521	0.6549
myristate (14:0)	1.9867	0.6148	1.3434	1.6291	0.4469	1.1903	1	1.0756	0.6786	0.762	0.9645
myristoleate (14:1n5)	1.5615	0.6235	1.2397	1.4438	0.3328	1.1725	1.0322	1	0.6837	0.7958	0.7411
N-(2-furoyl)glycine	0.811	0.8487	0.811	0.811	0.811	1.0723	0.9277	1.8987	0.811	0.811	2.6191
N-acetyl-2-aminooctanoate*	0.5932	1	0.6668	0.8429	0.9601	1.4613	1.4624	1.0605	1.0795	1.5353	0.914
N-acetyl-beta-alanine	1.1254	0.9927	0.9166	1.1155	0.9953	0.9995	1.1498	1	0.8358	1.0229	1.1276
N-acetylcitrulline	1.2485	1.4352	1.2674	0.5938	1.1701	1.0433	0.5208	0.6935	0.6374	0.9113	1
N-acetylisoleucine	1	1.2638	0.996	0.718	1.4652	1.1681	0.8946	0.8021	1.1292	0.8181	1.0274
N-acetylleucine	1.338	1.2811	1.0736	0.5763	1.8376	1.2048	1	0.8699	0.969	0.8522	0.8185
N-acetylmethionine	0.8392	1.3344	1.16	0.9721	1.3693	1	0.966	1.0432	0.8907	0.897	1.0189
N-acetylphenylalanine	1.972	1.1612	1.3697	0.7884	1.0048	1.2688	1	0.8302	0.847	0.8618	0.7007
N-acetylpyrraline	0.7035	1.5525	0.7919	0.5403	2.7635	0.5961	2.4918	0.5403	0.5403	0.5403	1.2081
N-acetyltaurine	0.6992	1.19	0.7296	0.8985	0.9543	1	1.002	0.6893	1.3027	1.0692	1.2872
N-acetylthreonine	0.7679	0.9976	0.7255	0.9505	1.2473	1.0732	1.1634	1.1102	1	0.9457	1.0857
N-acetyltryptophan	2.3229	1.2903	1.215	0.7585	1.2788	1.3485	0.9449	0.8663	1	0.9896	0.7287
N-acetyltyrosine	3.1611	1.024	1.08	1.0625	1.1482	0.6387	0.6488	0.5594	0.4955	0.6596	1
N-acetylvaline	1.021	1.0897	0.804	0.7393	1.4105	1.1113	1	0.6746	1.0994	0.9058	0.9672
N-delta-acetylornithine	0.9032	1.1338	1	1.3746	1.4347	0.7665	0.7672	0.7999	1.281	0.7475	1.4616
N-formylmethionine	0.4964	0.9402	0.7091	1	1.4452	1.1141	1.4769	1.2982	0.9381	0.9353	1.0021
N-linoleoyltaurine*	1.5458	0.79	0.7926	1.0064	0.7629	1.0642	1	0.8254	1.0084	0.7066	1.0154
N-octanoylglycine	0.8718	1.247	0.6612	1.0368	0.8225	1.5329	1.5376	0.84	1.0918	1	0.1671
N-oleoyltaurine	1.2622	0.8738	0.8991	1.215	0.7283	1.3069	1.1644	0.9575	1	0.9576	1.0291
N-palmitoylglycine	1.6198	0.9725	1.3643	0.9293	0.8088	1.0402	1.4196	1	0.9342	0.7881	1.3382
N-palmitoyltaurine	1	0.956	0.372	1.0282	0.9457	1.2281	1.3887	0.9392	0.9137	1.0038	1.458
N-stearoyltaurine	1.2761	1.0223	1	0.9823	0.7414	1.2036	1.2053	0.7277	1.0424	0.8733	0.9867
N2,N6-diacetyllysine	0.9744	1.1835	0.8859	0.8604	1.1753	1.4073	1.3152	0.9878	1	1.1894	0.932
N6-carbamoylthreonyladenosine	0.8787	0.7049	0.8307	0.8225	0.7958	1.0636	1.2493	1.0744	1	1.1529	1.1787
N6-succinyladenosine	0.5124	1.5768	1.2302	0.6984	1.0948	0.6965	0.6533	0.64	1	1.0487	1.4355
nisinate (24:6n3)	0.5073	0.4702	1.1704	1.4589	0.6392	1	0.8233	1.0091	1.042	0.8677	1.1103
nonadecanedioate (C19-DC)	3.4412	0.6955	1.015	0.7416	0.605	1.1746	1.2772	1	0.9168	1.4635	0.8065
nonadecanoate (19:0)	1.2991	0.6597	0.9316	1.7555	0.6779	1.0826	1	1.0105	0.9955	0.7686	1.0423
o-cresol sulfate	0.6125	0.6125	0.6125	0.6125	1.4159	0.9358	1.0238	0.6125	0.6125	1	0.6125
O-sulfo-L-tyrosine	2.7107	0.9808	2.0514	0.8473	0.9222	1.0375	0.7997	0.7801	1	1.2783	2.0444
octadecadienedioate (C18:2-DC)*	6.6248	0.7796	1.1224	1.0377	0.7635	1.4534	1	1.0821	0.7246	0.8484	0.7152
octadecanedioate (C18-DC)	2.0331	0.7023	0.9295	0.9146	0.9517	1.3889	1.12	1.3371	1.1548	1	0.8946
octadecenedioate (C18:1-DC)*	4.0402	0.5933	1.0377	0.8054	0.6093	1.5287	1.0844	1.0469	0.8472	1	0.5031
oleate/vaccenate (18:1)	1.0014	0.6129	1.457	1.6222	0.5372	1.1022	0.7953	0.851	1	0.8565	1.3475
oleoyl ethanolamide	0.8347	0.995	0.5726	1	0.8713	1.2222	0.9962	1.2437	1.0916	1.0758	1.1562
oxalate (ethanedioate)	0.6138	0.8702	0.8888	1.0743	0.9493	1.0093	1.1251	0.8936	1.1229	1	1.067
p-cresol glucuronide*	0.4571	0.364	0.081	0.2631	0.0192	1.0845	1	1.3625	1.236	1.7215	1.5937
p-cresol sulfate	0.568	0.6343	0.3021	0.6788	0.1501	1	1.1276	1.0826	1.2201	1.4692	1.3727
p-hydroxybenzaldehyde	5.3391	0.7539	1.771	0.9468	1	1.3522	0.2912	0.9291	1.369	0.8517	1.7638
palmitate (16:0)	1.148	0.7211	1.3109	1.5698	0.6828	1.0891	0.9235	1	0.9738	0.8076	1.1481
palmitoleate (16:1n7)	1.3824	0.5613	1.2802	1.8851	0.3945	1.0674	1.0225	0.9361	0.7545	0.7283	1
palmitoyl ethanolamide	1.381	0.8279	0.493	1.0352	0.8362	1.1089	1	1.0954	0.9588	0.8468	1.1272
pelargonate (9:0)	0.8634	1.2671	0.8461	1.2982	0.8781	0.8292	1	1.293	1.9267	0.9005	1.683
pentadecanoate (15:0)	1.0344	0.859	1.1257	1.6893	0.8324	1	0.9875	0.9296	1.201	0.8853	1.5708
phenol sulfate	1.7197	0.6369	0.2722	1.8392	1	1.342	0.4491	2.2033	0.3085	0.9112	1.0148
phenylacetate	4.1927	0.5763	0.6192	0.4805	0.9615	1.0385	0.4805	1.0788	0.7951	1.3562	2.3244
phenylacetyltaurine	0.3193	1	0.6251	0.3808	0.8851	1.3076	0.8474	1.0106	1.0397	1.2718	1.4181
phenylalanylhydroxyproline*	0.781	1.1544	0.3901	0.4599	1	1.6479	1.4584	1.2223	0.4709	1.4139	0.5926
phenyllactate (PLA)	1.5267	1.1085	0.8189	0.8914	1.4252	1.1742	1.0308	0.7912	1	0.9383	0.943
phenylpropionylglycine	0.4223	1.6131	0.4146	0.9301	2.4941	1.1536	1.4439	0.8662	1	1.0895	0.6827
phenylpyruvate	2.2524	1.3843	1.1432	0.9247	1.623	0.9427	0.8561	1.0136	0.9247	1	0.7802
phosphoenolpyruvate (PEP)	0.7464	0.743	3.2476	0.6868	0.4773	1	0.4383	1.3044	1.4082	1.2227	5.6725
phosphoethanolamine	0.7787	1	1.2448	1.3449	0.7883	0.8504	0.8372	0.8584	1.4913	1.0867	4.0998
propionylglycine	0.7251	0.8926	0.7751	1	1.6587	1.4999	1.3641	0.6027	1.2927	1.2147	0.6176
pseudouridine	0.687	0.7361	0.837	1.0212	0.9095	1.1056	1.1744	1	0.8636	1.1117	1.1509
pyridoxate	2.551	1.4715	0.8986	0.8411	1.1573	1.1482	1.7681	0.7204	0.6965	1	0.6314
riboflavin (Vitamin B2)	1.1524	0.9255	0.9178	1.1357	1	1.0525	0.9723	1.0214	0.9259	0.8583	1.4734
S-(3-hydroxypropyl)mercapturic acid (HPMA)	0.3236	0.7679	0.4351	0.5469	1.5003	1.0904	1.0405	1.0484	0.733	1	1.1694
S-adenosylhomocysteine (SAH)	0.1463	1.2634	0.8066	0.5673	2.1382	1.2341	1.4099	0.9122	1	0.8655	1.2243
S-methylglutathione	1.77	0.9697	1.1854	0.5779	0.8884	1.0211	1.2297	0.9376	1	1.2873	0.5054
sebacate (C10-DC)	1.6445	0.7261	0.8528	0.7409	0.9542	1.3735	1.2715	1.2824	0.9006	1.1538	1
sedoheptulose-7-phosphate	1.2043	0.8102	3.4572	0.6602	0.426	0.8133	0.575	1	1.5602	1.7243	7.2675
stearate (18:0)	1.0145	0.8002	1.1536	1.4405	0.6979	1.0347	0.8233	0.8814	1	0.8419	1.2467
stearidonate (18:4n3)	0.9694	0.5685	1.5083	1.8693	1	1.0219	0.957	1.153	0.6921	0.7693	1.0733
suberate (C8-DC)	0.565	1.0396	0.6935	0.7787	1.0697	1.3205	1.1076	1	0.9599	1.0704	0.7568
sulfate*	1.1708	0.931	0.9574	1.2504	1.189	0.9973	0.9691	1	1.011	0.8796	1.3253
tartarate	1.6232	1.8709	1.287	1	2.1362	0.8987	0.6876	0.7306	0.9749	0.8115	2.8042
tartronate (hydroxymalonate)	0.475	1.0587	0.8019	1.07	0.9289	0.9891	1.0996	1	1.0655	1.009	0.9177
tauro-beta-muricholate	618.0423	1.0086	1.0926	1	0.7888	0.9875	0.4338	32.6708	8.9583	0.8464	0.3631
taurochenodeoxycholate	201.4055	0.777	0.7237	1.1892	1.0892	0.4537	0.3244	11.3091	3.6247	1	0.588
taurocholate	241.8326	0.8208	1.6249	1	1.0319	0.5968	0.2629	31.242	13.2964	0.894	0.3982
taurodeoxycholate	34.7526	0.6942	1.555	1.3862	0.7313	0.6955	0.3207	6.8089	2.9422	0.9547	1
taurohyodeoxycholic acid	82.9559	1.2379	1.6606	1	0.9211	0.4164	0.21	4.6471	3.1538	0.8192	0.465
tauroursodeoxycholate	120.2453	1.1069	1.3736	0.9915	1	0.9489	0.5813	16.6286	5.8005	0.9548	0.7229
tetradecadienedioate (C14:2-DC)*	1.2372	0.7165	0.69	1.0199	1.1363	1.4825	1	0.7494	0.6072	1.5538	0.3826
tetradecadienoate (14:2)*	1.5873	0.553	1.2556	1.1303	0.4244	1.6344	1.0629	1	0.761	0.9235	0.4045
tetradecanedioate (C14-DC)	2.8153	0.6924	1.1315	1	0.7402	1.4372	1.1095	1.0114	0.668	0.7213	0.5853
thromboxane B2	1.8666	1.01	0.9696	1.1491	0.112	0.9681	0.9364	0.4628	1.0126	1.5498	1
thymidine	1.6588	0.8491	0.737	0.9948	1.001	0.9449	0.9546	1.2499	1.0496	1	1.2639
thymine	3.2833	1	1.0108	0.6503	1.0576	0.9009	1.3865	0.8244	1.188	0.9578	0.833
thyroxine	0.9286	0.7746	0.9093	1.1295	1	1.501	1.0153	0.8714	1.0325	0.9183	1.1804
trans-2-hexenoylglycine	0.8507	1.3812	0.8568	1.2757	0.939	1.2607	1.5343	1.1155	1	0.8505	0.7374
undecanedioate (C11-DC)	1.7615	0.9126	0.9671	1.2523	1	1.0568	0.8504	1.2376	1.1789	0.9435	0.9943
undecanoate (11:0)	1.1681	0.9109	0.986	1.542	1	0.966	0.8989	1.0575	1.3235	0.9597	1.7664
urate	1.6065	1.3409	0.6552	1	1.1657	1.0226	1.2995	0.7667	0.8567	0.9907	0.526
uridine	0.9747	1.1011	0.8049	0.9859	1	1.3143	1.4225	0.8917	1.0862	1.2015	0.788
ursodeoxycholate	8.7421	1.3216	1.7985	0.5372	0.9414	2.4623	0.47	0.7324	0.9188	1.6056	1
valerate (5:0)	1.7815	1.0629	0.5549	0.5549	0.8644	0.9371	1.688	0.5549	4.4439	0.6845	0.5549
valerylglycine	0.2192	1.0914	0.5171	0.5744	1.0931	1.4657	1.6184	0.6217	1	1.2478	0.4314
xanthine	0.5072	0.9906	1.0402	1.2476	0.5072	0.9173	0.986	0.894	1.2269	1.0094	1.991
xanthosine	0.7708	2.499	0.8689	0.8709	1	1.3143	2.9411	0.6807	1.0368	1.5296	0.6495
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	SUPER_PATHWAY	SUB_PATHWAY	COMP_ID	PLATFORM	CHEMICAL_ID	RI	MASS	CAS	PUBCHEM	CHEMSPIDER	KEGG	HMDB_ID
(12 or 13)-methylmyristate (a15:0 or i15:0)	Lipid	Fatty Acid, Branched	38293	LC/MS Neg	100002344	5499	241.2173	2485-71-4	151014	133106
(14 or 15)-methylpalmitate (a17:0 or i17:0)	Lipid	Fatty Acid, Branched	38768	LC/MS Neg	100002945	5695	269.24868		17903417
(16 or 17)-methylstearate (a19:0 or i19:0)	Lipid	Fatty Acid, Branched	38296	LC/MS Neg	100002356	5993	297.2799	2724-59-6	3083779	2340933		HMDB37397
(2 or 3)-decenoate (10:1n7 or n8)	Lipid	Medium Chain Fatty Acid	63436	LC/MS Neg	100021502	4990	169.1234
1,5-anhydroglucitol (1,5-AG)	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	20675	LC/MS Neg	100000580	802	163.06119	154-58-5	64960		C07326	HMDB02712
1-arachidonoyl-GPA (20:4)	Lipid	Lysophospholipid	46325	LC/MS Neg	100004442	5499	457.23606	799268-65-8
1-arachidonoyl-GPI (20:4)*	Lipid	Lysophospholipid	34214	LC/MS Neg	100001654	5482	619.28888					HMDB61690
1-arachidonylglycerol (20:4)	Lipid	Monoacylglycerol	34397	LC/MS Neg	100001433	6250	303.23293	35474-99-8	5282281	4445452	C13857	HMDB11549
1-carboxyethylisoleucine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	62558	LC/MS Neg	100020427	2628	202.10848
1-carboxyethylleucine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	62559	LC/MS Neg	100020425	2663	202.10848
1-carboxyethylphenylalanine	Amino Acid	Phenylalanine Metabolism	62566	LC/MS Neg	100020419	2844	236.09283			19276386
1-carboxyethyltyrosine	Amino Acid	Tyrosine Metabolism	62564	LC/MS Neg	100020421	1846	252.08774
1-carboxyethylvaline	Amino Acid	Leucine, Isoleucine and Valine Metabolism	62562	LC/MS Neg	100020423	2008	188.09283
1-dihomo-linolenylglycerol (20:3)	Lipid	Monoacylglycerol	48341	LC/MS Neg	100006121	6400	305.24858
1-dihomo-linoleoylglycerol (20:2)	Lipid	Monoacylglycerol	35103	LC/MS Neg	100001483	6800	307.26423			21403143
1-docosahexaenoylglycerol (22:6)	Lipid	Monoacylglycerol	35153	LC/MS Neg	100001481	6150	309.22236			10477810		HMDB11587
1-heptadecenoylglycerol (17:1)*	Lipid	Monoacylglycerol	62449	LC/MS Neg	100020769	6390	267.23293			58191491
1-linolenoylglycerol (18:3)	Lipid	Monoacylglycerol	34393	LC/MS Neg	100001435	6214	277.21728	124151-74-2	53480978	21403134		HMDB11569
1-linoleoyl-GPA (18:2)*	Lipid	Lysophospholipid	52690	LC/MS Neg	100009082	5483	433.23606			24766514		HMDB07856
1-linoleoyl-GPG (18:2)*	Lipid	Lysophospholipid	54885	LC/MS Neg	100009227	5516	507.27284
1-linoleoyl-GPI (18:2)*	Lipid	Lysophospholipid	36594	LC/MS Neg	100001778	5494	595.28888
1-linoleoyl-GPS (18:2)*	Lipid	Lysophospholipid	43676	LC/MS Neg	100004606	5500	520.26809
1-linoleoylglycerol (18:2)	Lipid	Monoacylglycerol	27447	LC/MS Neg	100001040	6477	279.23293	2277-28-3	5283469	4446589
1-myristoylglycerol (14:0)	Lipid	Monoacylglycerol	35625	LC/MS Neg	100001618	6353.3	227.20163	75685-84-6	79050	71382	C01885	HMDB11561
1-oleoyl-GPG (18:1)*	Lipid	Lysophospholipid	45968	LC/MS Neg	100005716	5610	509.28849			34999689
1-oleoyl-GPI (18:1)	Lipid	Lysophospholipid	36602	LC/MS Neg	100001777	5599	597.30453
1-oleoyl-GPS (18:1)	Lipid	Lysophospholipid	19260	LC/MS Neg	100000630	5607	522.28374	326589-90-6	9547099	7826049		HMDB61694
1-oleoylglycerol (18:1)	Lipid	Monoacylglycerol	21184	LC/MS Neg	100000924	6650	281.24858	111-03-5	5283468	4446588		HMDB11567
1-palmitoleoylglycerol (16:1)*	Lipid	Monoacylglycerol	52431	LC/MS Neg	100008952	6094	253.21727					HMDB11565
1-palmitoyl-GPA (16:0)	Lipid	Lysophospholipid	34428	LC/MS Neg	100001445	5600	409.23606	17618-08-5	6419701	4925335	C04036	HMDB00327
1-palmitoyl-GPG (16:0)*	Lipid	Lysophospholipid	45970	LC/MS Neg	100005717	5570	483.27284		3300276	2548639
1-palmitoyl-GPI (16:0)	Lipid	Lysophospholipid	35305	LC/MS Neg	100001655	5564	571.28888					HMDB61695
1-palmitoyl-GPS (16:0)*	Lipid	Lysophospholipid	46130	LC/MS Neg	100005805	5572	496.26809		9547100	7826050
1-palmitoylglycerol (16:0)	Lipid	Monoacylglycerol	21127	LC/MS Neg	100000827	6550	255.23293	542-44-9	14900	14201		HMDB31074
1-stearoyl-GPG (18:0)	Lipid	Lysophospholipid	34437	LC/MS Neg	100001462	5816	511.30414			21403138
1-stearoyl-GPI (18:0)	Lipid	Lysophospholipid	19324	LC/MS Neg	100000656	5794	599.32018	796963-93-4		21403067		HMDB61696
10-heptadecenoate (17:1n7)	Lipid	Long Chain Monounsaturated Fatty Acid	33971	LC/MS Neg	100001278	5555	267.23295	29743-97-3	5312435	4471860		HMDB60038
10-nonadecenoate (19:1n9)	Lipid	Long Chain Monounsaturated Fatty Acid	33972	LC/MS Neg	100001277	5780	295.26425	73033-09-7	5312513	4471938		HMDB13622
10-undecenoate (11:1n1)	Lipid	Medium Chain Fatty Acid	32497	LC/MS Neg	100001197	5085.8	183.13905	1333-28-4	14891	10771160	C13910	HMDB33724
12,13-DiHOME	Lipid	Fatty Acid, Dihydroxy	38395	LC/MS Neg	62	5137	313.23843	263399-35-5	10236635	8412123	C14829	HMDB04705
12-HEPE	Lipid	Eicosanoid	46293	LC/MS Neg	100002165	5265	317.21221	81187-21-5	10041593	8217157		HMDB10202
12-HETE	Lipid	Eicosanoid	37536	LC/MS Neg	100002167	5326	319.22786	71030-37-0;73837-14-6	5312983	21509475		HMDB06111
12-HHTrE	Lipid	Eicosanoid	57393	LC/MS Neg	1261	5175	279.19657	54397-84-1	5283141	4446265	C20388	HMDB12535
13-HODE + 9-HODE	Lipid	Fatty Acid, Monohydroxy	37752	LC/MS Neg	100002196	5275	295.22825		43013
14-HDoHE/17-HDoHE	Lipid	Docosanoid	53034	LC/MS Neg	100009278	5296	343.22786
16-hydroxypalmitate	Lipid	Fatty Acid, Monohydroxy	39609	LC/MS Neg	100002953	5236.2	271.22786	506-13-8	10466	10034	C18218	HMDB06294
18-methylnonadecanoate (i20:0)	Lipid	Fatty Acid, Branched	62781	LC/MS Neg	100019953	6170	311.29555		4383090	3584985
1H-indole-7-acetic acid	Xenobiotics	Bacterial/Fungal	57783	LC/MS Neg	100004601	2862	174.05605	39689-63-9		13535457
2'-deoxyuridine	Nucleotide	Pyrimidine Metabolism, Uracil containing	1412	LC/MS Neg	536	1586	111.01997	951-78-0	13712	13118	C00526	HMDB00012
2'-O-methyluridine	Nucleotide	Pyrimidine Metabolism, Uracil containing	57655	LC/MS Neg	100010896	1831	257.07791	2140-76-3	102212	92343
2,3-dihydroxy-2-methylbutyrate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	57547	LC/MS Neg	100010869	787	133.05063	14868-24-7	301941	266858		HMDB29576
2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)*	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	62805	LC/MS Neg	100020893	1156	177.0227
2-amino-p-cresol sulfate	Xenobiotics	Benzoate Metabolism	37180	LC/MS Neg	100001801	2320	202.01795
2-aminophenol sulfate	Xenobiotics	Chemical	43266	LC/MS Neg	100004322	1677	188.0023		181670	158022		HMDB61116
2-arachidonoylglycerol (20:4)	Lipid	Monoacylglycerol	19266	LC/MS Neg	100000584	6170	303.23293	53847-30-6	5282280	4445451	C13856	HMDB04666
2-hydroxy-3-methylvalerate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	36746	LC/MS Neg	100001541	1800	131.07136	488-15-3	164623	144317		HMDB00317
2-hydroxyarachidate*	Lipid	Fatty Acid, Monohydroxy	61700	LC/MS Neg	100019892	5990	327.29047		5225199	4395406
2-hydroxydecanoate	Lipid	Fatty Acid, Monohydroxy	42489	LC/MS Neg	100004089	4840	187.13396	5393-81-7	21488	20195
2-hydroxylaurate	Lipid	Fatty Acid, Monohydroxy	52916	LC/MS Neg	100008934	5211	215.16526	2984-55-6	97783	88259
2-hydroxyoctanoate	Lipid	Fatty Acid, Monohydroxy	22036	LC/MS Neg	100000743	3736.8	159.10266	617-73-2	94180	84994		HMDB02264
2-hydroxyoleate	Lipid	Fatty Acid, Monohydroxy	54920	LC/MS Neg	100010866	5560	297.24351	56472-29-8	9796304	7972070
2-hydroxypalmitate	Lipid	Fatty Acid, Monohydroxy	35675	LC/MS Neg	100001579	5511.2	271.22786	764-67-0	92836	83805		HMDB31057
2-hydroxystearate	Lipid	Fatty Acid, Monohydroxy	17945	LC/MS Neg	1239	5695	299.25917	629-22-1	69417	62625	C03045
2-linoleoylglycerol (18:2)	Lipid	Monoacylglycerol	32506	LC/MS Neg	100000987	6250	279.23293	3443-82-1	5365676	4517636		HMDB11538
2-methylbutyrylglycine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	31928	LC/MS Neg	100001155	1884	158.08226	52320-67-9	193872	168243		HMDB00339
2-methylcitrate/homocitrate	Energy	TCA Cycle	52282	LC/MS Neg	100008929	575	205.03538
2-naphthol sulfate	Xenobiotics	Chemical	62520	LC/MS Neg	100020515	3658	223.00705		74428	67020
2-oleoylglycerol (18:1)	Lipid	Monoacylglycerol	21232	LC/MS Neg	100000943	6500	281.24858	3443-84-3	5319879	4478086		HMDB11537
2-oxindole-3-acetate	Xenobiotics	Food Component/Plant	40479	LC/MS Neg	100003109	2076	190.05096	2971-31-5	3080590	2338343		HMDB35514
2-palmitoleoyl-GPC (16:1)*	Lipid	Lysophospholipid	47118	LC/MS Neg	100001561	5720	568.3256			21403164		HMDB10383
2-palmitoleoylglycerol (16:1)*	Lipid	Monoacylglycerol	52432	LC/MS Neg	100008953	6016	253.21727					HMDB11565
2-palmitoyl-GPC (16:0)*	Lipid	Lysophospholipid	35253	LC/MS Neg	100001562	6215	570.34125		15061532	21403165		HMDB61702
2-stearoyl-GPE (18:0)*	Lipid	Lysophospholipid	41220	LC/MS Neg	100003901	6350	480.30956			24769218		HMDB11129
3,4-methylene heptanoylglycine	Lipid	Fatty Acid Metabolism (Acyl Glycine)	55012	LC/MS Neg	100010861	3818	198.11356
3,5-dichloro-2,6-dihydroxybenzoic acid	Xenobiotics	Chemical	63589	LC/MS Neg	100021324	4412	220.94138			24339141
3-(4-hydroxyphenyl)lactate	Amino Acid	Tyrosine Metabolism	32197	LC/MS Neg	240	1379	181.05063	6482-98-0	9378	9010	C03672	HMDB00755
3-bromo-5-chloro-2,6-dihydroxybenzoic acid*	Xenobiotics	Chemical	63681	LC/MS Neg	100021707	4505	264.89087
3-carboxy-4-methyl-5-pentyl-2-furanpropionate (3-CMPFP)**	Lipid	Fatty Acid, Dicarboxylate	61871	LC/MS Neg	100020004	4000	267.12379		194501	168762
3-ethylphenylsulfate	Xenobiotics	Benzoate Metabolism	36848	LC/MS Neg	100001808	3530	201.0227				C14386	HMDB62721
3-formylindole	Xenobiotics	Food Component/Plant	62863	LC/MS Neg	100020219	3709	144.04548		10256	9838	C08493	HMDB29737
3-hydroxy-2-ethylpropionate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	32397	LC/MS Neg	100001170	975	117.05571	4374-62-3	188979	164207		HMDB00396
3-hydroxydecanoate	Lipid	Fatty Acid, Monohydroxy	22053	LC/MS Neg	100000997	4634.7	187.13396	5561-87-5	26612	24790		HMDB02203
3-hydroxyhexanoate	Lipid	Fatty Acid, Monohydroxy	53230	LC/MS Neg	100006367	1725	131.07136	10191-24-9	151492	133518
3-hydroxylaurate	Lipid	Fatty Acid, Monohydroxy	32457	LC/MS Neg	100001112	5175	215.16526	53941-38-1	94216	85026		HMDB00387
3-hydroxymyristate	Lipid	Fatty Acid, Monohydroxy	21158	LC/MS Neg	100000882	5335	243.19656	3422-31-9	16064	15252
3-hydroxyoctanoate	Lipid	Fatty Acid, Monohydroxy	22001	LC/MS Neg	100000773	3446	159.10266	88930-08-9	26613	24791		HMDB01954
3-hydroxyoleate*	Lipid	Fatty Acid, Monohydroxy	61843	LC/MS Neg	100019966	5508	297.24351
3-hydroxypalmitate	Lipid	Fatty Acid, Monohydroxy	27503	LC/MS Neg	100000983	5476	271.22786	928-17-6	301590	266538		HMDB10734
3-hydroxystearate	Lipid	Fatty Acid, Monohydroxy	52938	LC/MS Neg	100008933	5674	299.25917	45261-96-9	5282907	4446034
3-indoleglyoxylic acid	Xenobiotics	Food Component/Plant	63583	LC/MS Neg	100020372	2140	188.03531	1477-49-2	73863	66497
3-indoxyl sulfate	Amino Acid	Tryptophan Metabolism	27672	LC/MS Neg	100000467	2222.2	212.0023	2642-37-7	10258	9840		HMDB00682
3-methyl-2-oxobutyrate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	44526	LC/MS Neg	100000936	1465	115.04006	3715-29-5	49	48	C00141	HMDB00019
3-methyl-2-oxovalerate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	15676	LC/MS Neg	100000036	2064.2	129.05572	1460-34-0;51829-07-3	47	46	C00671	HMDB03736
3-phenylpropionate (hydrocinnamate)	Xenobiotics	Benzoate Metabolism	15749	LC/MS Neg	100000010	2860	149.0608	501-52-0	107	10181339	C05629	HMDB00764
3beta-hydroxy-5-cholestenoate	Lipid	Sterol	54805	LC/MS Neg	100006370	5398	415.32177	6561-58-6	165511		C17333
4-acetylphenol sulfate	Xenobiotics	Benzoate Metabolism	44620	LC/MS Neg	100000711	2375	215.00196		4684006	3872009
4-allylcatechol sulfate	Xenobiotics	Benzoate Metabolism	63597	LC/MS Neg	100020578	3571	229.01761
4-allylphenol sulfate	Xenobiotics	Food Component/Plant	37181	LC/MS Neg	100001868	3805	213.0227
4-ethylcatechol sulfate	Xenobiotics	Benzoate Metabolism	63072	LC/MS Neg	100020536	3379	217.01761
4-ethylphenylsulfate	Xenobiotics	Benzoate Metabolism	36099	LC/MS Neg	100001756	3580	201.0227	123-07-9	20822574		C13637	HMDB62551
4-hydroxycinnamate	Xenobiotics	Food Component/Plant	36770	LC/MS Neg	100001675	1457	163.04006	501-98-4	637542	553148	C00811	HMDB02035
4-hydroxycinnamate sulfate	Amino Acid	Tyrosine Metabolism	48410	LC/MS Neg	100006095	1000	242.99688	376374-66-2	6070438	4797737
4-hydroxyhippurate	Xenobiotics	Benzoate Metabolism	35527	LC/MS Neg	100001423	1475	194.04588	2482-25-9	151012	133104		HMDB13678
4-hydroxyphenylacetate	Amino Acid	Phenylalanine Metabolism	541	LC/MS Neg	144	1361	151.04007	156-38-7	127	3881560	C00642	HMDB00020
4-hydroxyphenylpyruvate	Amino Acid	Tyrosine Metabolism	1669	LC/MS Neg	1141	1690	179.03498	156-39-8	979	954	C01179	HMDB00707
4-methyl-2-oxopentanoate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	22116	LC/MS Neg	100000551	2170	129.05571	816-66-0	70	69	C00233	HMDB00695
4-methylbenzenesulfonate	Xenobiotics	Chemical	43592	LC/MS Neg	100002390	2350	171.01213	104-15-4	6101	5876	C06677
4-methylcatechol sulfate	Xenobiotics	Benzoate Metabolism	46146	LC/MS Neg	100004111	2665	203.00196
4-methylhexanoylglycine	Lipid	Fatty Acid Metabolism (Acyl Glycine)	62736	LC/MS Neg	100020632	3550	186.11356
4-vinylguaiacol sulfate	Xenobiotics	Food Component/Plant	48442	LC/MS Neg	100006126	3354	229.01761
4-vinylphenol sulfate	Xenobiotics	Benzoate Metabolism	36098	LC/MS Neg	100001755	3320	199.00705	2628-17-3	6426766	4932200	C05627	HMDB62775
5,6-dihydrouracil	Nucleotide	Pyrimidine Metabolism, Uracil containing	1559	LC/MS Neg	1125	1120	113.03565	504-07-4	649	629	C00429	HMDB00076
5,6-dihydrouridine	Nucleotide	Pyrimidine Metabolism, Uracil containing	61833	LC/MS Neg	100001425	1119	245.07791	5/4/5627	94312	85115
5-dodecenoate (12:1n7)	Lipid	Medium Chain Fatty Acid	33968	LC/MS Neg	100001232	5224	197.1547	2430-94-6	5312378	4471803		HMDB00529
5-hydroxyhexanoate	Lipid	Fatty Acid, Monohydroxy	31938	LC/MS Neg	100001148	1267	131.07136	44843-89-2	170748	149280		HMDB00525
5-hydroxyindoleacetate	Amino Acid	Tryptophan Metabolism	437	LC/MS Neg	71	1510.2	190.05096	54-16-0	1826	1760	C05635	HMDB00763
5-methyluridine (ribothymidine)	Nucleotide	Pyrimidine Metabolism, Uracil containing	35136	LC/MS Neg	100001446	1778.1	257.07791	1463-10-1	445408	393058		HMDB00884
5-oxoproline	Amino Acid	Glutathione Metabolism	1494	LC/MS Neg	1021	738.5	128.03531	98-79-3	7405	7127	C01879	HMDB00267
6-beta-hydroxylithocholate	Lipid	Secondary Bile Acid Metabolism	36807	LC/MS Neg	100001625	4830	391.28538	668-49-5	5283821	4446909	C15515	HMDB00811
6-hydroxyindole sulfate	Xenobiotics	Chemical	48698	LC/MS Neg	100006260	2498	212.0023		122198196
6-oxopiperidine-2-carboxylate	Amino Acid	Lysine Metabolism	43231	LC/MS Neg	100004499	965	142.05096	34622-39-4	3014237	2282737		HMDB61705
7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca)	Lipid	Sterol	36776	LC/MS Neg	100001609	5288.1	429.30103	115538-85-7	3081085	2338765	C17337	HMDB12458
7-ketodeoxycholate	Lipid	Secondary Bile Acid Metabolism	31904	LC/MS Neg	100001063	4821	405.26464	911-40-0	188292	163659		HMDB00391
9,10-DiHOME	Lipid	Fatty Acid, Dihydroxy	38399	LC/MS Neg	179	5180	313.23843	263399-34-4	9966640	8142232	C14828	HMDB04704
aconitate [cis or trans]	Energy	TCA Cycle	46173	LC/MS Neg	100001359	580	173.00916
adenosine 5'-diphosphoribose (ADP-ribose)	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	558	LC/MS Neg	215	920	558.06439	68414-18-6	192	3674071	C00301	HMDB01178
adrenate (22:4n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	32980	LC/MS Neg	100001193	5678	331.26425	2091-25-0	5497181	4445971	C16527	HMDB02226
alpha-CEHC	Cofactors and Vitamins	Tocopherol Metabolism	48188	LC/MS Neg	100002206	4045	277.14453	4072-32-6	9943542	8119154		HMDB01518
alpha-CEHC glucuronide*	Cofactors and Vitamins	Tocopherol Metabolism	39346	LC/MS Neg	100003101	2616	453.17662	477200-36-5	134819285
alpha-CEHC glycine*	Cofactors and Vitamins	Tocopherol Metabolism	62281	LC/MS Neg	100005974	4076	334.16599
alpha-hydroxyisocaproate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	22132	LC/MS Neg	100000706	1840	131.07136	10303-64-7	83697	75520	C03264	HMDB00746
alpha-hydroxyisovalerate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	33937	LC/MS Neg	100001300	1126	117.05571	600-37-3	99823	90190		HMDB00407
alpha-muricholate	Lipid	Primary Bile Acid Metabolism	34092	LC/MS Neg	100001280	4765	407.28029	2393-58-0	3083761	2340918	C17647	HMDB00506
arachidate (20:0)	Lipid	Long Chain Saturated Fatty Acid	1118	LC/MS Neg	893	6240	311.29555	506-30-9	10467	10035	C06425	HMDB02212
arachidonate (20:4n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	1110	LC/MS Neg	229	5535	303.23295	506-32-1	444899	392692	C00219	HMDB01043
azelate (C9-DC)	Lipid	Fatty Acid, Dicarboxylate	18362	LC/MS Neg	2029	1276	187.09758	123-99-9	2266	2179	C08261	HMDB00784
benzoate	Xenobiotics	Benzoate Metabolism	15778	LC/MS Neg	100000008	1750	121.0295	65-85-0	243	238	C00180	HMDB01870
beta-hydroxyisovalerate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	12129	LC/MS Neg	1442	1027	117.05572	625-08-1	69362	62571		HMDB00754
beta-muricholate	Lipid	Primary Bile Acid Metabolism	31885	LC/MS Neg	100001066	4794	407.28029	2393-59-1	5283853	2340919	C17726	HMDB00415
biopterin	Cofactors and Vitamins	Tetrahydrobiopterin Metabolism	12358	LC/MS Neg	1548	1398	236.07891	22150-76-1	445040	392795	C06313	HMDB00468
branched chain 14:0 dicarboxylic acid**	Lipid	Fatty Acid, Dicarboxylate	63191	LC/MS Neg	100021374	3849	257.17583
branched-chain, straight-chain, or cyclopropyl 10:1 fatty acid (1)*	Partially Characterized Molecules	Partially Characterized Molecules	63615	LC/MS Neg	100021666	4805	169.1234
branched-chain, straight-chain, or cyclopropyl 10:1 fatty acid (2)*	Partially Characterized Molecules	Partially Characterized Molecules	63616	LC/MS Neg	100021667	4853	169.1234
branched-chain, straight-chain, or cyclopropyl 10:1 fatty acid (3)*	Partially Characterized Molecules	Partially Characterized Molecules	63617	LC/MS Neg	100021668	4931	169.1234
branched-chain, straight-chain, or cyclopropyl 12:1 fatty acid*	Partially Characterized Molecules	Partially Characterized Molecules	63683	LC/MS Neg	100021709	5261	197.15457
butenoylglycine	Lipid	Fatty Acid Metabolism (Acyl Glycine)	61785	LC/MS Neg	100016110	1380	142.05096	71428-89-2	6303498	4877902
butyrate (4:0)	Lipid	Short Chain Fatty Acid	40605	LC/MS Neg	1143	1062	87.04515	109-92-6	264	259	C00246	HMDB00039
butyrylglycine	Lipid	Fatty Acid Metabolism (also BCAA Metabolism)	31850	LC/MS Neg	100001151	1470	144.06661	20208-73-5	88412	79766		HMDB00808
C-glycosyltryptophan	Amino Acid	Tryptophan Metabolism	48782	LC/MS Neg	100006379	1777	365.13542	180509-18-6	10981970	9157171
caprate (10:0)	Lipid	Medium Chain Fatty Acid	1642	LC/MS Neg	888	5090.7	171.13905	334-48-5	2969	2863	C01571	HMDB00511
caproate (6:0)	Lipid	Medium Chain Fatty Acid	32489	LC/MS Neg	926	2713.7	115.07645	142-62-1	8892	8552	C01585	HMDB00535
caprylate (8:0)	Lipid	Medium Chain Fatty Acid	32492	LC/MS Neg	932	4362	143.10775	124-07-2	379	370	C06423	HMDB00482
catechol sulfate	Xenobiotics	Benzoate Metabolism	35320	LC/MS Neg	100001605	1906	188.98631	4918-96-1	3083879	2341024		HMDB59724
chenodeoxycholate	Lipid	Primary Bile Acid Metabolism	1563	LC/MS Neg	1123	5264	391.28538	474-24-9;474-25-9	10133		C02528	HMDB00518
cholate	Lipid	Primary Bile Acid Metabolism	22842	LC/MS Neg	136	5165	407.28029	81-25-4	221493		C00695	HMDB00619
cinnamoylglycine	Xenobiotics	Food Component/Plant	38637	LC/MS Neg	100002253	3127	204.06661	16534-24-0	709625	618829		HMDB11621
cis-4-decenoate (10:1n6)*	Lipid	Medium Chain Fatty Acid	62873	LC/MS Neg	100002796	4890	169.1234	505-90-8	5312351	4471776
citrate	Energy	TCA Cycle	1564	LC/MS Neg	1124	582	191.01973	77-92-9	311	305	C00158	HMDB00094
corticosterone	Lipid	Corticosteroids	5983	LC/MS Neg	272	5040	345.20713	50-22-6	5753	5550	C02140	HMDB01547
deoxycholate	Lipid	Secondary Bile Acid Metabolism	1114	LC/MS Neg	302	5294	391.28538	83-44-3	222528	389318	C04483	HMDB00626
dihomo-linoleate (20:2n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	17805	LC/MS Neg	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)	35718	LC/MS Neg	100001739	5596	305.2486	17046-59-2	5280581	4471954	C03242	HMDB02925
docosadienoate (22:2n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	32415	LC/MS Neg	100001182	6034	335.29555	7370-49-2	5282807	4445934	C16533	HMDB61714
docosadioate (C22-DC)	Lipid	Fatty Acid, Dicarboxylate	39837	LC/MS Neg	100002952	5291.8	369.30103	505-56-6	244872	214170	C19625
docosahexaenoate (DHA; 22:6n3)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	44675	LC/MS Neg	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)	32504	LC/MS Neg	100001181	5571	329.2486	2234-74-4	6441454		C16513	HMDB06528
docosapentaenoate (n6 DPA; 22:5n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	37478	LC/MS Neg	100001580	5624.5	329.2486	25182-74-5	6441454	4945614	C16513	HMDB01976
docosatrienoate (22:3n3)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	32417	LC/MS Neg	100001195	5823	333.2799	59708-86-0	5312556	4471981	C16534	HMDB02823
docosatrienoate (22:3n6)*	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	57467	LC/MS Neg	100015762	5850	333.27989
dodecadienoate (12:2)*	Lipid	Fatty Acid, Dicarboxylate	62276	LC/MS Neg	100020478	5146	195.13905
dodecanedioate (C12-DC)	Lipid	Fatty Acid, Dicarboxylate	32388	LC/MS Neg	100001102	2990	229.14453	693-23-2	12736	12213	C02678	HMDB00623
eicosanedioate (C20-DC)	Lipid	Fatty Acid, Dicarboxylate	39831	LC/MS Neg	100002951	5200.9	341.26973	2424-92-2	75502	68030
eicosapentaenoate (EPA; 20:5n3)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	18467	LC/MS Neg	2050	5450	301.2173	10-2005-9;10417-94-4	446284	393682	C06428	HMDB01999
eicosenedioate (C20:1-DC)*	Lipid	Fatty Acid, Dicarboxylate	62923	LC/MS Neg	100021105	5095	339.25407
eicosenoate (20:1)	Lipid	Long Chain Monounsaturated Fatty Acid	33587	LC/MS Neg	100001335	5950	309.2799		5282768	4445895	C16526	HMDB02231
equol sulfate	Xenobiotics	Food Component/Plant	40478	LC/MS Neg	100003429	3630	321.04383			23936050
erucate (22:1n9)	Lipid	Long Chain Monounsaturated Fatty Acid	1552	LC/MS Neg	1087	6355.6	337.3112	112-86-7	5281116	7924	C08316	HMDB02068
ethyl glucuronide	Xenobiotics	Chemical	39603	LC/MS Neg	100002849	793	221.06667	17685-04-0	152226	134174		HMDB10325
flavin adenine dinucleotide (FAD)	Cofactors and Vitamins	Riboflavin Metabolism	2134	LC/MS Neg	327	2425	784.14985	146-14-5;84366-81-4	643975	559059	C00016	HMDB01248
glycerol	Lipid	Glycerolipid Metabolism	15122	LC/MS Neg	1254	758	91.04007	56-81-5	753	733	C00116	HMDB00131
glycine conjugate of C10H14O2 (1)*	Partially Characterized Molecules	Partially Characterized Molecules	62146	LC/MS Neg	100020254	4335	222.11356
glycine conjugate of C6H10O2 (2)*	Partially Characterized Molecules	Partially Characterized Molecules	63653	LC/MS Neg	100021680	2432	170.08226
glycine conjugate of C6H10O2 (3)*	Partially Characterized Molecules	Partially Characterized Molecules	63654	LC/MS Neg	100021681	2476	170.08226
guaiacol sulfate	Xenobiotics	Benzoate Metabolism	46111	LC/MS Neg	100004208	2344	203.00196		22473	21078		HMDB60013
guanosine	Nucleotide	Purine Metabolism, Guanine containing	1573	LC/MS Neg	1099	1662	282.08439	118-00-3	6802	6544	C00387	HMDB00133
heneicosapentaenoate (21:5n3)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	57658	LC/MS Neg	100015797	5514	315.23295	24257-10-1	11998573	10171040
heptanoate (7:0)	Lipid	Medium Chain Fatty Acid	1644	LC/MS Neg	925	3670	129.0921	111-14-8	8094	7803	C17714	HMDB00666
heptanoyl glycine	Lipid	Fatty Acid Metabolism (Acyl Glycine)	42629	LC/MS Neg	100004195	3720	186.11356	23783-23-5	10932172	9107408
hexadecadienoate (16:2n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	57652	LC/MS Neg	100009394	5398	251.20165	28290-73-5		13628094		HMDB00477
hexadecanedioate (C16-DC)	Lipid	Fatty Acid, Dicarboxylate	35678	LC/MS Neg	100001614	4615	285.20713	505-54-4	10459	10027	C19615	HMDB00672
hexadecatrienoate (16:3n3)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	57651	LC/MS Neg	100009393	5330	249.186	7561-64-0	5312428	4471853
hexadecenedioate (C16:1-DC)*	Lipid	Fatty Acid, Dicarboxylate	61862	LC/MS Neg	100019975	4380	283.19148
hexanoylglycine	Lipid	Fatty Acid Metabolism (Acyl Glycine)	35436	LC/MS Neg	100001527	2900	172.09791	24003-67-6	99463	89859		HMDB00701
hippurate	Xenobiotics	Benzoate Metabolism	15753	LC/MS Neg	100000014	2106.9	178.05096	495-69-2	464	451	C01586	HMDB00714
histidine	Amino Acid	Histidine Metabolism	59	LC/MS Neg	355	755.9	154.0622	5934-29-2	6274	752	C00135	HMDB00177
homovanillate sulfate	Amino Acid	Tyrosine Metabolism	38349	LC/MS Neg	100002250	1047	261.00744	38339-06-9	29981063	21896746		HMDB11719
hypoxanthine	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	3127	LC/MS Neg	171	1291.2	135.03123	68-94-0	790	768	C00262	HMDB00157
indole-3-carboxylate	Amino Acid	Tryptophan Metabolism	38116	LC/MS Neg	100002185	1710	160.0404	771-50-6	69867		C19837	HMDB03320
indoleacetylglycine	Amino Acid	Tryptophan Metabolism	54730	LC/MS Neg	100006730	2610	231.07751		446640	393944
indoleacrylate	Amino Acid	Tryptophan Metabolism	22114	LC/MS Neg	100000800	2511	186.05605	1204-06-4	15030923	4524636		HMDB00734
indoxyl glucuronide	Amino Acid	Tryptophan Metabolism	52749	LC/MS Neg	100008931	1940	308.07757	35804-66-1	2733785	2015556		HMDB59804
inosine	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	1123	LC/MS Neg	361	1602.1	267.07349	58-63-9	6021	21241953	C00294	HMDB00195
isocaproate (i6:0)	Lipid	Fatty Acid, Branched	22273	LC/MS Neg	100000806	2570	115.07645	646-07-1	12587	12067		HMDB00689
isocaproylglycine	Lipid	Fatty Acid Metabolism (Acyl Glycine)	61789	LC/MS Neg	100019816	2820	172.09791		28777652	24689758
isoleucylglycine	Peptide	Dipeptide	40008	LC/MS Neg	100003169	1992	187.10881	868-28-0	342532	303621		HMDB28907
isovalerate (i5:0)	Amino Acid	Leucine, Isoleucine and Valine Metabolism	44656	LC/MS Neg	100000708	1564	101.0608	503-74-2	10430	10001	C08262	HMDB00718
isovalerylglycine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	35107	LC/MS Neg	100001452	1950	158.08226	16284-60-9	546304	475516		HMDB00678
kynurenate	Amino Acid	Tryptophan Metabolism	1417	LC/MS Neg	98	2224	188.03531	492-27-3	3845	3712	C01717	HMDB00715
laurate (12:0)	Lipid	Medium Chain Fatty Acid	1645	LC/MS Neg	181	5300	199.17035	143-07-7	3893	3756	C02679	HMDB00638
linoleate (18:2n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	1105	LC/MS Neg	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)	34035	LC/MS Neg	100001337	5450	277.2173		5280934	4444437	C06426	HMDB03073
linoleoyl ethanolamide	Lipid	Endocannabinoid	52608	LC/MS Neg	100006726	6150	322.27515	68171-52-8	5283446	4446566		HMDB12252
margarate (17:0)	Lipid	Long Chain Saturated Fatty Acid	1121	LC/MS Neg	891	5731	269.2486	506-12-7	10465	10033		HMDB02259
mead acid (20:3n9)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	35174	LC/MS Neg	100001472	5650	305.2486	20590-32-3	5312531	4471956		HMDB10378
methyl glucopyranoside (alpha + beta)	Xenobiotics	Food Component/Plant	46144	LC/MS Neg	100005864	1070	193.0718
myristate (14:0)	Lipid	Long Chain Saturated Fatty Acid	1365	LC/MS Neg	519	5440	227.20165	544-63-8	11005	10539	C06424	HMDB00806
myristoleate (14:1n5)	Lipid	Long Chain Monounsaturated Fatty Acid	32418	LC/MS Neg	100001198	5346.9	225.186	544-64-9	5281119	4444564	C08322	HMDB02000
N-(2-furoyl)glycine	Xenobiotics	Food Component/Plant	31536	LC/MS Neg	100001086	1525	168.03023	5657-19-2;5657-19-2	21863	20549		HMDB00439
N-acetyl-2-aminooctanoate*	Lipid	Fatty Acid, Amino	62059	LC/MS Neg	100020204	3943	200.12921		95555	86248		HMDB59745
N-acetyl-beta-alanine	Nucleotide	Pyrimidine Metabolism, Uracil containing	37432	LC/MS Neg	100002102	773	130.05096	3025-95-4	76406	68881	C01073
N-acetylcitrulline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	48434	LC/MS Neg	100001577	940	216.09898	33965-42-3	656979	571213	C15532	HMDB00856
N-acetylisoleucine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	33967	LC/MS Neg	100001276	2325	172.09791	3077-46-1	306109	2081100		HMDB61684
N-acetylleucine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	1587	LC/MS Neg	1082	2400	172.09791	1188-21-2	70912	64075	C02710	HMDB11756
N-acetylmethionine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	1589	LC/MS Neg	1083	1787	190.05434	65-82-7	448580	395338	C02712	HMDB11745
N-acetylphenylalanine	Amino Acid	Phenylalanine Metabolism	33950	LC/MS Neg	100001256	2597	206.08226	2018-61-3	74839	67404	C03519	HMDB00512
N-acetylpyrraline	Xenobiotics	Food Component/Plant	48438	LC/MS Neg	100006120	2545	295.12994
N-acetyltaurine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	48187	LC/MS Neg	100005466	800	166.01795		159864	140553
N-acetylthreonine	Amino Acid	Glycine, Serine and Threonine Metabolism	33939	LC/MS Neg	100001274	821.6	160.06153	17093-74-2	152204	3841173		HMDB62557
N-acetyltryptophan	Amino Acid	Tryptophan Metabolism	33959	LC/MS Neg	100001254	2630	245.09316	1218-34-4	700653	610602	C03137	HMDB13713
N-acetyltyrosine	Amino Acid	Tyrosine Metabolism	32390	LC/MS Neg	100001104	1680	222.07718	537-55-3	68310	61606		HMDB00866
N-acetylvaline	Amino Acid	Leucine, Isoleucine and Valine Metabolism	1591	LC/MS Neg	1084	1704	158.08226	96-81-1	66789	60154		HMDB11757
N-delta-acetylornithine	Amino Acid	Urea cycle; Arginine and Proline Metabolism	43249	LC/MS Neg	100004523	858	173.09316		9920500	8096135
N-formylmethionine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	2829	LC/MS Neg	194	1543.8	176.03869	4289-98-9	439750	388809	C03145	HMDB01015
N-linoleoyltaurine*	Lipid	Endocannabinoid	61826	LC/MS Neg	100005814	5505	386.23705
N-octanoylglycine	Lipid	Fatty Acid Metabolism (Acyl Glycine)	43502	LC/MS Neg	100003940	4335.4	200.12921	14246-53-8	84290	76040		HMDB00832
N-oleoyltaurine	Lipid	Endocannabinoid	39732	LC/MS Neg	100003119	5610	388.2527	52514-04-2	6437033	4941625
N-palmitoylglycine	Lipid	Fatty Acid Metabolism (Acyl Glycine)	42092	LC/MS Neg	100003686	5580	312.25441	2441-41-0	151008	133100		HMDB13034
N-palmitoyltaurine	Lipid	Endocannabinoid	39835	LC/MS Neg	100003239	5560	362.23705	83982-06-3		14435932
N-stearoyltaurine	Lipid	Endocannabinoid	39730	LC/MS Neg	100003240	5782	390.26835	63155-80-6	168274	147194
N2,N6-diacetyllysine	Amino Acid	Lysine Metabolism	48455	LC/MS Neg	100006124	1604	229.11938	499-86-5	91827	82921
N6-carbamoylthreonyladenosine	Nucleotide	Purine Metabolism, Adenine containing	35157	LC/MS Neg	100001415	2164	411.12698	24719-82-2	161466	141829		HMDB41623
N6-succinyladenosine	Nucleotide	Purine Metabolism, Adenine containing	48130	LC/MS Neg	100001664	940	382.10043	4542-23-8	165243			HMDB00912
nisinate (24:6n3)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	57810	LC/MS Neg	100015785	5657	355.26425	68378-49-4	11792612	9967286		HMDB02007
nonadecanedioate (C19-DC)	Lipid	Fatty Acid, Dicarboxylate	62867	LC/MS Neg	100019970	5130	327.25408	6250-70-0		11395055
nonadecanoate (19:0)	Lipid	Long Chain Saturated Fatty Acid	1356	LC/MS Neg	892	6068	297.2799	646-30-0	12591	12071	C16535	HMDB00772
o-cresol sulfate	Xenobiotics	Benzoate Metabolism	36845	LC/MS Neg	100001806	2796	187.00705		11615528	9790277
O-sulfo-L-tyrosine	Xenobiotics	Chemical	45413	LC/MS Neg	100005384	990	260.02343		514186	448617
octadecadienedioate (C18:2-DC)*	Lipid	Fatty Acid, Dicarboxylate	61860	LC/MS Neg	100019982	4676	309.20714
octadecanedioate (C18-DC)	Lipid	Fatty Acid, Dicarboxylate	36754	LC/MS Neg	100001615	5043	313.23843	871-70-5	70095	63283		HMDB00782
octadecenedioate (C18:1-DC)*	Lipid	Fatty Acid, Dicarboxylate	61861	LC/MS Neg	100019978	4875	311.22279
oleate/vaccenate (18:1)	Lipid	Long Chain Monounsaturated Fatty Acid	52285	LC/MS Neg	100008930	5655	281.2486
oleoyl ethanolamide	Lipid	Endocannabinoid	38102	LC/MS Neg	1137	6450	324.2908	11-58-0;111-58-0	5283454	4446574		HMDB02088
oxalate (ethanedioate)	Cofactors and Vitamins	Ascorbate and Aldarate Metabolism	20694	LC/MS Neg	100000841	603	88.98803	144-62-7	971	946	C00209	HMDB02329
p-cresol glucuronide*	Amino Acid	Tyrosine Metabolism	48841	LC/MS Neg	100006191	2420	283.08232	17680-99-8	154035	135751		HMDB11686
p-cresol sulfate	Xenobiotics	Benzoate Metabolism	36103	LC/MS Neg	100001315	2890	187.00705	3233-57-7	4615423	3806480		HMDB11635
p-hydroxybenzaldehyde	Xenobiotics	Benzoate Metabolism	17665	LC/MS Neg	1276	2040	121.0295	123-08-0	126	123	C00633	HMDB11718
palmitate (16:0)	Lipid	Long Chain Saturated Fatty Acid	1336	LC/MS Neg	424	5618	255.23295	57-10-3	985	960	C00249	HMDB00220
palmitoleate (16:1n7)	Lipid	Long Chain Monounsaturated Fatty Acid	33447	LC/MS Neg	452	5475	253.2173	373-49-9	445638	393216	C08362	HMDB03229
palmitoyl ethanolamide	Lipid	Endocannabinoid	38165	LC/MS Neg	1489	6300	298.27515	544-31-0	4671	4509	C16512	HMDB02100
pelargonate (9:0)	Lipid	Medium Chain Fatty Acid	12035	LC/MS Neg	437	4798	157.1234	112-05-0	8158	4574394	C01601	HMDB00847
pentadecanoate (15:0)	Lipid	Long Chain Saturated Fatty Acid	1361	LC/MS Neg	980	5521	241.2173	1002-84-2;10002-84-2	13849	13249	C16537	HMDB00826
phenol sulfate	Amino Acid	Tyrosine Metabolism	32553	LC/MS Neg	100001510	2156	172.9914	937-34-8	74426	67018	C02180	HMDB60015
phenylacetate	Amino Acid	Phenylalanine Metabolism	57745	LC/MS Neg	100000011	2150	91.05535	103-82-2	999	10181341	C07086	HMDB00209
phenylacetyltaurine	Peptide	Acetylated Peptides	63154	LC/MS Neg	100008932	2494	242.04925	33953-90-1	2179693	1627903
phenylalanylhydroxyproline*	Peptide	Dipeptide	63039	LC/MS Neg	100021238	2225	277.11938			35032073		HMDB28996,HMDB11176
phenyllactate (PLA)	Amino Acid	Phenylalanine Metabolism	22130	LC/MS Neg	100000774	2208	165.05571	828-01-3	3848	3715	C05607	HMDB00779
phenylpropionylglycine	Xenobiotics	Benzoate Metabolism	35434	LC/MS Neg	100001591	2945	206.08226	56613-60-6	152323	134261		HMDB00860
phenylpyruvate	Amino Acid	Phenylalanine Metabolism	566	LC/MS Neg	241	2515	163.04007	156-06-9	997	972	C00166	HMDB00205
phosphoenolpyruvate (PEP)	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	597	LC/MS Neg	463	587.3	166.9751	10526-80-4	1005	980	C00074	HMDB00263
phosphoethanolamine	Lipid	Phospholipid Metabolism	1600	LC/MS Neg	1026	638	140.01182	1071-23-4	1015	990	C00346	HMDB00224
propionylglycine	Lipid	Fatty Acid Metabolism (also BCAA Metabolism)	31932	LC/MS Neg	100001150	960	130.05096	21709-90-0	98681	89122		HMDB00783
pseudouridine	Nucleotide	Pyrimidine Metabolism, Uracil containing	33442	LC/MS Neg	821	1100	243.06226	1445-07-4	15047	21403010	C02067	HMDB00767
pyridoxate	Cofactors and Vitamins	Vitamin B6 Metabolism	31555	LC/MS Neg	100001121	2185	182.04588	82-82-6	6723	6467	C00847	HMDB00017
riboflavin (Vitamin B2)	Cofactors and Vitamins	Riboflavin Metabolism	1827	LC/MS Neg	500	3160	255.08873	83-88-5	493570	431981	C00255	HMDB00244
S-(3-hydroxypropyl)mercapturic acid (HPMA)	Xenobiotics	Chemical	44552	LC/MS Neg	100004568	1576	220.0649	23127-40-4	3371179	2616726
S-adenosylhomocysteine (SAH)	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	42382	LC/MS Neg	197	1832.4	383.11431	979-92-0	439155	16788012	C00021	HMDB00939
S-methylglutathione	Amino Acid	Glutathione Metabolism	33944	LC/MS Neg	100001259	1075	320.09218	2922-56-7	3605667	2841309	C11347
sebacate (C10-DC)	Lipid	Fatty Acid, Dicarboxylate	32398	LC/MS Neg	100001211	1788	201.11323	111-20-6	5192	5004	C08277	HMDB00792
sedoheptulose-7-phosphate	Carbohydrate	Pentose Phosphate Pathway	35649	LC/MS Neg	100001628	599.6	289.033	2646-35-7	616	596	C05382	HMDB01068
stearate (18:0)	Lipid	Long Chain Saturated Fatty Acid	1358	LC/MS Neg	439	5872	283.26425	57-11-4	5281	5091	C01530	HMDB00827
stearidonate (18:4n3)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	33969	LC/MS Neg	100001229	5395	275.20165	111174-40-4	5312508	4471933	C16300	HMDB06547
suberate (C8-DC)	Lipid	Fatty Acid, Dicarboxylate	15730	LC/MS Neg	100000016	804.3	173.08193	505-48-6	10457	10025	C08278	HMDB00893
sulfate*	Xenobiotics	Chemical	46960	LC/MS Neg	100002528	616	96.9601	14808-79-8	1118	1086	C00059	HMDB01448
tartarate	Xenobiotics	Food Component/Plant	15336	LC/MS Neg	100000295	615.3	149.00916	87-69-4;6106-24-7	444305	852	C00898	HMDB00956
tartronate (hydroxymalonate)	Xenobiotics	Food Component/Plant	20693	LC/MS Neg	100000840	610	118.99859	80-69-3	45	44	C02287	HMDB35227
tauro-beta-muricholate	Lipid	Primary Bile Acid Metabolism	33983	LC/MS Neg	100001250	4774	514.28439	25696-60-0	168408	147312		HMDB00932
taurochenodeoxycholate	Lipid	Primary Bile Acid Metabolism	18494	LC/MS Neg	1629	5250	498.28948	6009-98-9	387316	343282	C05465	HMDB00951
taurocholate	Lipid	Primary Bile Acid Metabolism	18497	LC/MS Neg	1648	5150	514.28439	145-42-6	6675		C05122	HMDB00036
taurodeoxycholate	Lipid	Secondary Bile Acid Metabolism	12261	LC/MS Neg	1668	5257.4	498.28948	207737-97-1	2733768	2015539	C05463	HMDB00896
taurohyodeoxycholic acid	Lipid	Secondary Bile Acid Metabolism	43588	LC/MS Neg	100003869	5073	498.28948	38411-85-7	119046	106373
tauroursodeoxycholate	Lipid	Secondary Bile Acid Metabolism	39378	LC/MS Neg	100002912	5025	498.28948	14605-22-2	9848818	24539842		HMDB00874
tetradecadienedioate (C14:2-DC)*	Lipid	Fatty Acid, Dicarboxylate	62918	LC/MS Neg	100021100	3148	253.14453
tetradecadienoate (14:2)*	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	62850	LC/MS Neg	100020343	5292	223.17035	39039-37-7	5312409	4471834		HMDB00560
tetradecanedioate (C14-DC)	Lipid	Fatty Acid, Dicarboxylate	35669	LC/MS Neg	100001613	3985	257.17583	821-38-5	13185	12630		HMDB00872
thromboxane B2	Lipid	Eicosanoid	17807	LC/MS Neg	1308	4526	369.22826	54397-85-2	5283137	4446261	C05963	HMDB03252
thymidine	Nucleotide	Pyrimidine Metabolism, Thymine containing	2183	LC/MS Neg	872	1963.7	241.08299	50-89-5	5789	5585	C00214	HMDB00273
thymine	Nucleotide	Pyrimidine Metabolism, Thymine containing	604	LC/MS Neg	882	1654	125.03565	65-71-4	1135	1103	C00178	HMDB00262
thyroxine	Amino Acid	Tyrosine Metabolism	2761	LC/MS Neg	1094	4808	775.67944	51-48-9	5819	5614	C01829	HMDB01918
trans-2-hexenoylglycine	Lipid	Fatty Acid Metabolism (Acyl Glycine)	61798	LC/MS Neg	100019884	2707	170.08226			25033670
undecanedioate (C11-DC)	Lipid	Fatty Acid, Dicarboxylate	42395	LC/MS Neg	100001617	2440	215.12888	1852-04-6	15816	15037		HMDB00888
undecanoate (11:0)	Lipid	Medium Chain Fatty Acid	12067	LC/MS Neg	889	5219.2	185.1547	334-48-5	8180	7888	C17715	HMDB00947
urate	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	1604	LC/MS Neg	1134	757.1	167.02106	69-93-2;120K5305	1175		C00366	HMDB00289
uridine	Nucleotide	Pyrimidine Metabolism, Uracil containing	606	LC/MS Neg	535	1457.6	243.06226	58-96-8	6029	5807	C00299	HMDB00296
ursodeoxycholate	Lipid	Secondary Bile Acid Metabolism	1605	LC/MS Neg	1135	5055	391.28538	128-13-2	31401	29131	C07880	HMDB00946
valerate (5:0)	Lipid	Short Chain Fatty Acid	33443	LC/MS Neg	1136	1718	101.0608	109-52-4	7991	7701	C00803	HMDB00892
valerylglycine	Lipid	Fatty Acid Metabolism (Acyl Glycine)	36768	LC/MS Neg	100001451	2071	158.08226	24003-66-5	4737557	3924818		HMDB00927
xanthine	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	3147	LC/MS Neg	1004	910	151.02615	69-89-6	1188	1151	C00385	HMDB00292
xanthosine	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	15136	LC/MS Neg	100000299	1075	283.0684	146-80-5	64959	58484	C01762	HMDB00299
METABOLITES_END
#END