#METABOLOMICS WORKBENCH KDSpencer77_20230821_110949 DATATRACK_ID:4236 STUDY_ID:ST002836 ANALYSIS_ID:AN004633 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        	Low pH polar (LC/MS Pos early)
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                      	POSITIVE
MS:MS_COMMENTS                   	Metabolon (LC/MS Pos early)
#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
(N(1) + N(8))-acetylspermidine	0.9887	1.1927	0.6744	0.5223	2.1985	1.4421	0.9181	0.6813	1.0113	1.2472	1.6067	0.8311
(R)-3-hydroxybutyrylcarnitine	1	9.4843	0.4943	0.528	17.4807	0.5422	0.5278	1.9628	0.4943	0.4943	5.383	0.4943
(S)-3-hydroxybutyrylcarnitine	0.9113	11.0944	0.7385	1.3065	16.3468	0.5856	0.7489	4.1358	0.972	1.028	7.8223	0.8729
1-methyl-4-imidazoleacetate	0.202	0.9729	0.5033	1.5858	1.5233	1.9483	0.402	0.9325	0.9943	1.0057	1.0405	1.1742
1-methyl-5-imidazoleacetate	0.2418	0.5518	0.9883	1.0682	0.441	1.6055	0.6826	1.0117	1.2606	1.0525	0.5319	1.1123
1-methyladenine	1.1144	0.9828	0.3472	1.1805	1.2428	1.107	0.5309	0.3244	0.7239	1.0172	0.3244	0.3244
1-methylnicotinamide	1.2412	1.1914	0.1748	2.4792	0.1748	0.1748	0.1748	0.1763	0.1748	0.1748	0.8086	0.1748
1-ribosyl-imidazoleacetate*	0.4549	0.4549	0.4549	6.2362	1.1131	0.4549	0.4549	0.4549	0.4549	0.8869	0.4549	0.4549
2'-deoxyadenosine	2.681	0.1035	1.9087	2.7804	0.1035	2.5346	0.7162	0.5969	0.5706	1.138	0.1035	0.862
2'-deoxyadenosine 5'-monophosphate	0.6463	2.7271	0.6463	1	1.6983	0.7633	0.6463	0.6463	0.6463	0.7663	1.798	0.6463
2'-deoxycytidine	1.7344	0.7014	1.29	1.5702	1.1017	1.0479	0.8119	1.8052	0.7554	0.9521	0.4102	0.5332
2'-deoxycytidine 5'-monophosphate	0.9682	1.6947	0.3493	0.7205	1.0686	1	0.3493	0.5755	0.3493	1.0188	1.0541	0.3493
2'-O-methylcytidine	0.9507	1.6969	0.7774	2.0944	2.0103	1.4086	0.7569	0.4261	0.9222	1.0493	1.3155	0.6153
2,8-quinolinediol	0.5966	0.5416	0.5416	0.8775	1.1225	9.2501	0.5416	0.5416	0.5416	2.963	0.5416	0.5416
2-hydroxyglutarate	1.4103	1.7164	0.3566	1.1021	3.0936	2.9685	0.5059	0.3825	0.8979	1.2299	0.7234	0.5308
2-methylbutyrylcarnitine (C5)	0.2935	2.0615	0.2959	0.2935	1.155	0.2935	0.2935	0.845	0.2935	0.2935	1.1917	0.2935
2-oxoarginine*	1.0111	0.5439	1.0161	1.2564	0.3747	1.011	0.989	0.7191	1.1555	1.099	0.8125	0.972
2-piperidinone	23.0011	1.4955	0.3689	1.1268	0.4535	3.9447	1	0.3832	0.685	0.2599	0.2599	5.0058
2-pyrrolidineacetic acid	0.6332	1.0586	0.594	2.2377	2.6636	4.657	0.9414	0.8372	0.7744	2.3334	0.6731	1.4078
3-aminoisobutyrate	0.8627	1.6685	1.8318	1.6935	1.4861	0.661	0.5999	1.1373	0.5054	0.6188	0.8362	1.7806
3-sulfo-L-alanine	1.6424	0.4781	0.9555	1.4373	0.9817	2.6332	1.519	0.9807	1.6523	1.0183	0.7089	0.833
3-ureidoisobutyrate	3.1009	0.6619	4.1018	2.4624	1.4438	0.9635	1.0365	0.6234	0.9241	1.3318	0.7946	0.7174
3-ureidopropionate	1.6825	1.2995	0.7848	2.4344	4.134	1.2152	0.4804	0.3352	0.4941	0.6975	1.7231	0.317
4-guanidinobutanoate	0.7881	1.3018	1.039	1.3457	1.346	0.9068	0.8998	0.961	1.1723	0.9357	1.4511	0.7536
4-imidazoleacetate	1.3912	1.467	0.7344	2.5046	1.3745	0.874	0.5955	1.126	0.449	0.7729	1.2076	0.4584
5-aminovalerate	2.21	1.036	0.8614	1.6086	2.5555	2.8097	0.7785	0.6124	1.4763	0.8921	0.964	0.7978
5-hydroxyindoleacetate	1.4272	5.9371	0.5641	0.7774	6.5039	0.8613	0.9426	1.8092	1.0574	0.3956	5.219	0.6932
5-methylthioadenosine (MTA)	2.8414	1.3445	0.6752	0.563	0.9405	1.3301	1.2736	0.5901	1.0595	0.6902	0.5018	1.0669
7-methylguanine	4.0805	2.0128	4.756	1.4886	0.3491	0.4457	0.9586	2.5123	1.0414	0.4897	0.7179	0.902
acetylcarnitine (C2)	0.5721	12.682	0.9291	1.481	12.6422	0.3744	0.68	3.9303	0.4869	1.0709	10.1789	0.6773
adenine	1.1135	0.9763	1.0791	0.8816	0.7658	0.9569	1.0237	1.3206	0.5641	0.9065	1.0654	1.0722
adenosine	2.6251	0.6322	1.4168	1.1401	0.8601	1.6669	0.917	0.7481	0.5846	1.3061	0.4542	1.083
adenosine 5'-monophosphate (AMP)	1.6096	2.3329	0.5487	0.8823	4.744	1.1177	0.3429	0.2945	0.2976	2.6146	2.1212	0.3759
agmatine	4.2014	0.2066	2.0229	2.0076	0.1742	1.8922	0.3659	0.1742	0.3829	1	0.3942	2.099
alanine	1.4611	1.7333	0.8133	0.8678	1.9416	1.0126	0.871	1.04	0.8067	0.9874	1.4671	0.6843
alanylleucine	1.9302	0.7946	0.9217	1.5538	0.19	2.1181	1.2287	0.1684	1.0229	2.4676	0.9729	0.9771
anserine	0.2867	1.9805	0.2867	0.2867	10.252	0.5127	0.2867	0.2867	0.4039	0.2867	1.4873	0.2867
arginine	1.4981	1.776	0.9904	1.0096	1.1595	0.7581	0.9452	1.0794	0.9557	0.7728	2.8293	0.5564
ascorbate (Vitamin C)	0.0048	1.2445	0.0048	0.0048	2.0637	0.0048	0.0048	0.0048	0.0048	0.0048	0.7555	0.0048
asparagine	1.6481	1.0878	0.5107	0.485	1.0416	0.5168	0.9814	0.974	1.069	1.2333	1.0186	0.6685
aspartate	1.2673	1.4979	0.4822	0.9633	2.398	1.4465	0.4248	0.3938	0.462	1.0367	1.271	0.518
beta-alanine	1.2895	1.4227	0.9645	1.073	2.1989	1.0728	0.5591	1.0355	0.6744	0.7168	0.9065	0.6981
betaine	1.0476	6.4375	0.9524	1.0572	6.002	0.6818	0.7608	2.8441	0.553	0.5176	5.5936	0.5808
betaine aldehyde	0.4736	15.7484	0.5206	1.0607	22.3274	0.9393	0.826	13.3633	0.4736	0.4736	16.9616	0.6514
biotin	0.7955	0.7955	1	1.2886	0.9441	1.1663	1.2536	0.8686	0.9636	0.7955	0.7955	1.1091
butyrylcarnitine (C4)	0.417	5.24	1	1.3135	5.4893	0.417	0.5014	1.3665	0.4594	0.6558	6.233	0.5749
cadaverine	0.072	1.355	0.0883	0.072	1.5835	0.072	0.072	0.645	0.072	0.072	1.614	0.072
carboxyethyl-GABA	0.871	0.7124	0.4352	1.0282	1.5943	2.665	0.9718	0.5423	1.1163	1.7742	0.4657	1.08
carnitine	0.9329	5.6911	0.9849	0.9841	6.2093	1.0399	0.732	2.4344	0.7139	0.8586	4.8413	1.0151
choline	0.8823	4.529	1.0239	1.8791	6.6411	0.9761	0.8992	2.4644	0.952	0.6788	4.3621	0.7582
choline phosphate	1.4125	13.6873	0.2187	0.2462	18.2031	0.9115	0.3237	2.9861	0.2714	1.0885	9.1683	0.4067
citrulline	1.6097	0.709	0.6106	0.7974	1.2672	1.7721	1.1148	0.7727	0.8852	1.7003	0.579	1.4913
creatine	0.9816	3.8509	1.0174	1.0169	4.5156	0.9568	0.88	2.2485	0.8754	0.9121	2.4146	0.9831
creatinine	0.6124	6.3837	0.8099	3.162	7.2317	1.0345	0.7565	1.2643	0.4895	0.9655	3.1872	0.6439
cystathionine	0.7051	1	0.7051	0.7051	3.1304	0.7051	0.7051	0.7051	0.7051	0.7051	0.7051	0.7051
cysteine	1.4274	4.3351	0.6015	0.7386	4.2749	1.8851	0.9524	0.8339	0.7228	0.9096	3.5127	1.0476
cysteine sulfinic acid	1.1273	0.8866	1.1529	0.6972	0.9726	1.0479	1.1209	1.0274	0.7144	0.6931	1.2157	0.6184
cysteinylglycine	0.5965	4.0277	0.9076	1.0924	6.7178	0.4663	0.7594	1.2896	0.754	0.5889	3.199	1.164
cysteinylglycine disulfide*	0.2503	3.9529	0.2503	0.7385	14.6196	0.2974	1.2615	6.8567	0.2503	0.5996	4.4015	0.4081
cystine	0.8492	0.999	1.001	0.69	3.2057	1.625	1.1584	1.124	0.5852	0.8346	1.3869	0.4507
cytidine	1.1081	1.3483	1.239	0.8424	1.1853	0.7491	0.7862	1.0346	0.7031	1.0549	0.9654	0.4888
cytidine 5'-monophosphate (5'-CMP)	2.1009	2.5221	0.8043	0.7704	4.7389	1.1957	0.6365	0.6696	0.7484	1.4425	1.8285	0.4875
cytosine	1.3764	0.6082	1.1633	1.2861	0.82	1.7202	1.0172	0.9828	0.7313	1.1521	0.5416	0.9189
deoxycarnitine	1.0426	0.6587	0.4366	0.8644	1.8466	1.4236	1.0413	0.4464	1.0113	0.9887	0.4332	1.2713
diacetylspermidine*	1.1138	0.2417	0.8862	0.6061	1.1742	2.4248	2.2984	0.6611	1.911	0.2417	0.2417	0.6847
diaminopimelate	1.062	3.2945	0.8609	0.5443	0.9886	1.5218	1.0114	0.1677	0.6287	1.6706	1.9891	0.9838
dihydrobiopterin	0.7577	1.3146	0.7577	0.7577	2.1669	0.7577	0.7577	0.8666	0.7907	0.7577	1.1334	0.7577
dimethylarginine (SDMA + ADMA)	1.1957	2.9065	0.8043	1.4741	4.7611	1.3703	0.3348	0.6055	0.6415	0.6119	1.9711	0.2721
dimethylglycine	1.1023	1.8152	1	1.9697	3.484	0.5632	0.4373	0.9509	0.4334	0.7281	1.7299	0.4334
ergothioneine	0.993	7.9494	1.007	0.9402	17.7775	0.3766	0.6307	1.9912	1.0979	0.7151	6.4546	0.7449
ethyl alpha-glucopyranoside	0.9595	0.4701	1.5402	2.4695	0.6019	1.3185	1	0.4701	2.975	0.8298	0.9988	1.2725
formiminoglutamate	1.2015	1.5388	1.7743	1.0258	1.0021	1.4165	0.9979	0.3072	0.8787	0.7129	0.7705	0.9781
fructosyllysine	1.4827	3.1096	0.781	1.71	3.2571	1.0405	0.445	0.4385	0.9595	0.9474	2.7693	0.2823
gamma-glutamyl-alpha-lysine	1.3453	2.6684	0.6309	0.8951	6.5113	0.6309	0.9077	1.0441	0.7854	1	2.5508	0.7279
gamma-glutamyl-epsilon-lysine	1.9083	0.8361	1.3858	1.0096	0.6487	1.7327	0.9883	0.7115	1.2558	1.5143	0.7146	0.9904
gamma-glutamylalanine	1.0103	8.0931	0.5369	0.9897	18.6923	0.7916	0.5906	2.0549	0.5069	1.0533	6.0076	0.6571
gamma-glutamylcitrulline*	0.4013	1.8112	0.3542	0.7072	10.9171	0.837	0.3542	1.3577	0.3542	1.1684	0.8795	1.1205
gamma-glutamylglutamate	0.6667	8.9243	0.0509	1.3333	61.8429	1.7845	0.0509	0.1873	0.0509	0.4985	4.3507	0.3089
gamma-glutamylglutamine	1.0494	19.934	0.8421	1.6502	59.8871	0.9506	0.5954	5.3503	0.8343	0.8694	13.6614	0.6821
gamma-glutamylglycine	0.014	1.4882	0.014	0.014	6.2654	0.014	0.014	0.1317	0.014	0.014	1	0.014
gamma-glutamylhistidine	0.0597	2.159	0.0597	0.0597	5.5055	0.0597	0.0597	0.1889	0.0597	0.0597	1	0.0597
gamma-glutamylisoleucine*	0.855	12.241	0.9986	1.1227	23.7946	0.8063	0.7784	4.9283	0.919	1.0014	8.0208	0.9387
gamma-glutamylleucine	1.6713	1.5651	0.6751	0.6466	2.1353	1.1772	0.7808	1.0503	0.7842	0.9497	1.4732	0.5864
gamma-glutamylmethionine	0.9276	8.7549	0.9296	1.4647	16.7439	0.944	0.8003	3.9977	0.822	1.056	5.9776	0.8679
gamma-glutamylphenylalanine	0.9293	10.3732	0.7997	1.2584	20.1368	0.8426	0.6521	2.7256	0.576	1.0707	7.276	0.4651
gamma-glutamylserine	0.6199	23.5658	0.4403	1.4778	71.4778	1.3801	0.3409	3.0562	0.3387	0.376	13.4038	0.5499
gamma-glutamylthreonine	0.8816	19.5212	0.6436	1.3878	43.6238	0.9041	0.6118	3.3431	0.598	1.0959	10.7385	0.7232
gamma-glutamyltyrosine	1.0025	10.1504	0.5138	0.9975	22.5441	0.7381	0.6578	2.474	0.6004	1.1072	5.9079	0.6632
gamma-glutamylvaline	0.6105	11.9989	0.6105	1	22.828	0.6105	0.6105	4.2535	0.9012	0.9751	8.3203	0.8393
glutamate	1.5155	1.3778	0.5354	1.0434	2.1728	2.1235	0.7115	0.4948	0.8813	1.0484	0.9566	0.673
glutamate, gamma-methyl ester	1.8841	1.3366	0.4597	1.8645	1.5134	1.7996	0.935	0.4278	1.0426	0.9574	0.8036	0.7614
glutamine	1.9843	2.8515	1.0198	0.9055	3.9834	0.9184	0.9375	1.7155	0.9802	0.8704	2.1332	0.8235
glutaminylleucine	1.7697	1.0592	0.8136	1.1471	0.2435	1.7701	0.9408	0.5188	0.8787	1.8045	1.1596	0.8978
glutamyl-meso-diaminopimelate	2.8928	0.6424	0.8107	0.5511	0.5511	2.7022	1.031	0.7204	1	1.3203	0.9206	1.1622
glycerol 3-phosphate	0.6979	12.6462	0.5529	0.8772	34.4556	1.737	0.4075	1.1228	0.2464	1.2677	20.1279	0.4115
glycerophosphoethanolamine	0.7665	1.9563	1.2811	1.0147	2.8403	0.7979	0.8133	3.175	0.7354	0.9853	3.6851	0.6615
glycerophosphoinositol*	0.8047	10.9824	0.5422	1.1953	6.5667	1.9765	0.7241	4.7836	0.4751	0.451	21.5751	0.3096
glycerophosphorylcholine (GPC)	0.8284	11.2354	1.3924	1.0259	16.7551	0.951	0.9741	4.9861	0.5756	0.8811	22.4363	0.7636
glycerophosphoserine*	0.1836	2.9775	1	0.7385	5.1106	0.7789	0.1836	2.9292	0.3444	0.1836	22.4361	0.1836
glycine	1.2591	3.1202	0.7431	0.9471	5.6	1.0529	0.64	1.2076	0.795	0.8135	2.3655	0.5382
glycylisoleucine	1.8261	1.0219	0.9614	0.794	0.3527	1.347	1.1334	0.9781	0.95	1.3281	1.4322	0.6597
glycylleucine	1.9679	0.5367	1.0738	1.1155	0.2705	1.3419	1.1151	0.655	0.9262	1.3302	0.7263	0.7565
glycylvaline	2.0914	1.1233	0.9579	0.8645	0.3966	1.4906	1.0958	0.8977	0.9245	1.4895	1.0421	0.7952
guanidinoacetate	1.1491	2.9666	0.5962	3.8025	3.2724	0.3272	0.8509	2.1751	0.336	0.6711	1.5629	0.6784
guanine	1.8374	0.0855	1.1232	0.8768	0.07	1.5471	1.161	0.2247	1.2724	2.7169	0.0876	0.5256
guanosine	0.8352	1.0351	2.6898	1.298	0.4287	0.724	0.9649	2.02	0.9644	1.7557	1.1036	0.4795
histidine betaine (hercynine)*	0.6199	1.153	0.6199	0.6199	2.998	0.6199	0.6199	2.0969	0.6199	0.7952	0.847	0.6199
histidylalanine	1.9165	1.7664	0.6917	0.7146	0.4058	1.0157	0.9843	1.5094	0.8843	1.1539	2.901	0.5463
homocitrulline	2.4109	0.4535	0.3731	0.3557	1.6228	2.6355	0.8877	0.6704	1.1793	0.3557	0.3557	1.1123
homocysteine	0.7814	1.7419	0.6284	0.4842	2.2502	1.1306	0.4842	0.4842	0.4842	1	1.3172	0.5546
hydroxymethylpyrimidine	2.0664	0.6408	1.0087	1.467	0.5973	1.9935	0.8521	0.4236	1.0758	1.1554	0.4558	0.9913
hypotaurine	1.8596	13.7789	0.897	1.0142	16.0389	0.6484	0.4806	2.1424	0.9858	0.5442	11.2197	0.5833
hypoxanthine	1.3689	2.1963	0.6867	1.0125	3.1189	1.344	0.7819	0.9744	0.8805	0.9875	1.7045	0.7622
imidazole lactate	0.684	2.0861	0.6873	4.1395	1.9695	0.6598	1.2678	0.6307	0.7322	1.3222	1.7664	0.6878
imidazole propionate	2.2335	0.4866	0.2676	1.4535	2.5231	1.8319	1.5548	0.0953	0.8724	1.1276	0.7876	0.2906
indolin-2-one	11.4812	0.4698	0.4611	1.3816	0.2303	0.7584	1.0854	0.4363	1.4306	1	0.2303	2.8405
inosine	0.9516	2.5384	1.6441	0.9515	4.4785	1.0113	0.9688	2.3148	0.9829	0.7867	2.3391	0.9887
isobutyrylcarnitine (C4)	0.4381	8.0927	0.9896	1.1906	3.155	0.371	0.6713	3.2234	0.371	1	5.4273	0.9719
isoleucine	1.5371	1.3035	0.832	0.7285	1.0167	0.99	0.8725	1.146	0.8369	1.01	1.3179	0.7066
isovalerylcarnitine (C5)	0.0978	1.955	0.2205	0.0978	1.4047	0.0978	0.0978	0.5953	0.0978	0.0978	1.5484	0.0978
kynurenine	1.109	1.846	0.9378	0.8194	7.6854	0.927	0.6206	1.0622	0.889	0.7592	2.3041	1.3
leucine	1.5746	1.5167	0.8882	0.8447	1.2158	1.0186	0.8662	1.1224	0.8499	0.9814	1.4839	0.6612
leucylalanine	1.9644	0.2156	0.7133	1	0.2156	2.1411	1.0251	0.2466	0.956	1.9317	0.3105	1.0458
leucylglutamine*	1.5202	0.2224	0.9276	1.6217	0.097	1.4751	1.4064	0.2401	1.01	1.9335	0.2418	0.99
leucylglycine	1.9592	0.3184	0.9052	1.1871	0.1108	1.7162	1.1832	0.2788	1.0501	1.7442	0.4983	0.9499
lysine	1.6915	1.5975	0.8783	0.8243	1.5563	1.1003	0.9878	0.8958	1.0122	0.8617	1.9611	0.7188
lysylleucine	1.8159	0.776	0.7946	1.2986	0.1407	2.3266	0.7463	1.2054	0.655	2.2941	2.0057	0.5592
malonylcarnitine	0.4639	1.7477	0.1896	0.1896	1.0895	0.4529	0.4049	1	0.9867	1.3329	2.5673	1.5513
methionine	1.5058	1.4297	0.8614	0.8329	1.2658	1.0301	0.8716	0.9965	0.8923	1.0035	1.283	0.6511
methionine sulfoxide	1.3837	1.0477	1.1196	0.9528	0.8644	1.013	0.987	0.9783	1.0387	1.3046	0.9366	0.8308
methylphosphate	1.8177	0.4842	1.5358	3.0024	0.2692	2.4598	0.5364	0.1553	0.7885	2.111	0.3258	1.2115
mevalonolactone	0.184	1.0605	0.184	1.0918	1	1.4458	0.4726	0.5709	0.184	0.184	0.4587	1.3584
N,N,N-trimethyl-5-aminovalerate	1.1558	2.1092	0.5984	0.9592	2.7365	1.4653	0.7871	0.8556	1.0408	0.9386	1.7528	0.7022
N,N,N-trimethyl-alanylproline betaine (TMAP)	1	3.6564	0.2606	2.8007	6.1131	0.633	0.2709	1.2148	0.2182	0.2182	3.9267	0.2917
N,N-dimethyl-5-aminovalerate	0.6916	0.8716	0.9928	4.3761	0.6909	2.572	0.7973	0.6325	1.5225	1.2592	1.0072	1.5192
N,N-dimethylalanine	0.3905	0.2933	1.7568	0.8435	0.2933	1.0441	0.661	1	1.9399	1.2977	0.8329	1.268
N-acetyl-1-methylhistidine*	0.3265	0.3265	0.3265	4.0666	0.8068	1.1932	0.3265	0.3265	0.5259	1.3166	0.3265	0.3265
N-acetyl-3-methylhistidine*	0.3242	1	1.7779	1.4516	0.3242	2.3711	0.8739	0.3288	1.7171	0.3556	0.5118	1.981
N-acetyl-cadaverine	2.5751	1.8896	1.5965	0.7111	0.6566	1.4043	0.9543	0.3084	1.0457	0.3521	1.2323	0.6294
N-acetyl-isoputreanine	0.6886	1.3218	1	0.8331	2.3646	1.7679	0.5087	0.5747	0.8487	0.5087	1.874	1.2004
N-acetylarginine	1.3373	0.7778	0.8091	1.5253	1.9313	3.1868	0.8993	0.5188	1.1454	1.1007	0.7011	0.861
N-acetylasparagine	1.0074	0.5069	0.6429	0.9767	0.4794	0.9425	1.1411	0.9926	1.0916	1.5377	1.0962	1.265
N-acetylcysteine	0.7856	1.7798	0.7268	2.8838	1.673	1.5334	0.6762	0.3791	0.5488	1.096	1.6754	0.904
N-acetylglucosamine/N-acetylgalactosamine	1.4108	0.7923	1.1111	2.2649	0.7309	1.6434	0.9136	0.8939	1.0864	1.7686	0.807	0.8363
N-acetylglucosaminylasparagine	1.7592	0.806	1.0617	1.1794	1.8134	1.6079	0.5119	0.5119	0.7029	0.9896	1	0.7518
N-acetylglutamate	1.3972	0.6719	0.5747	1.1273	0.9909	2.7871	0.7255	0.4765	1.0091	1.6524	0.8029	1.0927
N-acetylglutamine	0.9453	0.7323	0.6299	2.0687	1.1869	1.4263	0.6842	0.5611	1.0547	1.4798	0.7972	1.0606
N-acetylhistamine	22.1578	0.6083	3.8367	0.6083	0.7989	1.0863	1	2.4154	0.6846	0.6083	0.9347	0.6083
N-acetylhistidine	1.1936	0.549	0.5244	1.7128	0.9169	2.641	0.869	0.6938	1.0831	1.5939	0.8639	1.0849
N-acetylmethionine sulfoxide	0.8428	0.7831	0.5721	1.0989	0.7642	1.5916	1.0041	0.4721	0.9959	1.1745	1.2052	1.2297
N-acetylneuraminate	1.1001	1.2473	0.8571	1.8171	0.9373	1.4396	0.8086	0.7051	0.7858	2.1479	1.0627	0.6271
N-acetylproline	0.6981	0.9362	0.6422	0.6594	1.3813	2.7794	0.7238	2.5519	1.1588	0.9784	1.356	1.0216
N-acetylputrescine	0.8734	2.1114	0.6529	1.1266	6.059	4.5375	0.8531	0.4834	0.574	1.1366	1.8446	0.8307
N-acetylserine	1.4166	2.3347	0.8241	0.9807	2.515	1.0193	0.8375	1.0347	0.7326	0.8472	2.423	0.7373
N-alpha-acetylornithine	1.1046	0.6488	1.3906	0.6495	1.0854	1.4894	0.9146	0.798	0.9096	1.2078	0.7711	1.5864
N-carbamoylputrescine	5.065	1.8294	1.9409	1.7646	0.549	2.5875	0.5001	0.4425	0.8644	1.1356	0.3466	0.5119
N-glycolylneuraminate	0.367	8.7712	0.399	1.4781	10.3168	0.5219	0.4159	1.9141	0.2631	1.6375	4.9919	0.1904
N-methyl-GABA	0.4364	1.1715	0.4364	0.6083	1.832	1.9066	0.6555	1.4204	0.8285	0.5858	0.4364	1.1967
N-methylalanine	0.9835	0.5924	1.2657	1.0165	0.5192	1.6544	1.2516	0.9026	0.8987	2.2754	0.6942	1.244
N-methylhydroxyproline**	0.3761	3.3802	0.3461	1	3.7664	0.2368	0.2368	1.2546	0.2368	0.7008	2.2704	0.2368
N-methylproline	1.0271	0.5981	0.6679	0.5408	0.3821	1.6756	0.9729	2.0476	1.273	1.5244	0.8633	1.3634
N-monomethylarginine	1.0179	5.9243	0.3681	0.8674	7.4632	0.3681	0.3681	0.9821	0.3681	0.4031	3.6445	0.3681
N1,N12-diacetylspermine	1.2931	0.2848	0.8639	0.2221	0.4659	2.3983	3.9109	1.1361	1.9355	1.4648	0.5479	0.6571
N1-Methyl-2-pyridone-5-carboxamide	0.6892	0.8602	2.1642	3.8989	0.818	0.3721	1.749	0.7637	1.1398	0.7194	1.5984	1.54
N1-Methyl-4-pyridone-3-carboxamide	0.4912	0.7005	1.4465	2.4696	0.6509	0.807	1.3633	1.0233	1.1895	0.9621	0.9767	1.2997
N1-methyladenosine	0.3636	3.6908	1.501	1.5521	5.809	0.169	0.5493	1.2085	0.4906	0.6894	2.5217	0.7915
N1-methylinosine	0.8089	0.6705	1	1.9873	0.6488	1.0282	1.3052	0.601	0.601	1.3772	0.601	0.601
N2-acetyl,N6-methyllysine	1.9567	0.394	0.7116	0.394	0.394	2.4848	1.7598	0.665	1.2884	0.6338	0.394	0.394
N6,N6,N6-trimethyllysine	1.3594	2.1286	0.7576	1.0987	3.1439	1.2083	0.553	0.6662	0.9013	0.8189	2.1977	0.4737
N6-carboxymethyllysine	1.2081	2.3029	0.6581	0.5972	4.785	1.3289	0.7585	0.9387	0.8827	1.0613	1.8785	0.5585
N6-methyladenosine	1.3888	0.9586	1.0414	0.2384	1.275	1.2106	0.8401	1.2536	1.3095	0.5467	0.788	0.7588
N6-methyllysine	4.007	2.2735	0.3106	0.9074	6.0703	2.4722	1	0.3106	0.998	0.7103	1.5949	0.3854
N6-succinyladenosine	0.0839	1.6176	0.0839	0.0839	2.7014	0.0861	0.0839	0.0839	0.0839	0.0839	1	0.0839
nicotianamine	1.2837	1.5271	0.9985	1.2457	0.8742	0.4748	0.4378	1.0015	0.4378	0.4378	1.6684	0.8807
nicotinamide	0.9352	0.8538	0.8722	0.5869	0.5944	1.3722	1.282	14.5923	1.0648	0.8861	19.4264	2.8839
nicotinamide N-oxide	0.4909	0.5409	0.4909	6.1537	1.5818	0.4909	0.4909	0.4909	0.4909	0.9406	1.0594	0.4909
nicotinamide riboside	1.2967	0.3983	0.8449	0.9849	0.6312	1.4241	1.1771	0.5239	1.0151	1.7495	0.7824	1.249
nicotinate	1.44	1.6054	0.7357	1.0282	2.9482	1.5807	0.7243	0.7661	1.0073	0.8999	0.9927	0.7674
nicotinate ribonucleoside	3.1778	1.0382	0.9618	1.2739	0.8397	3.7389	1.2395	0.6539	1.5706	0.6396	0.5422	0.9116
o-Tyrosine	1.2069	0.5228	0.5228	0.6763	1	1.0789	0.5228	1.34	1.119	0.7182	0.5228	0.8296
ornithine	1.3267	3.2232	1.1376	0.6238	5.9039	1.4867	0.8624	0.6547	0.7082	0.779	2.3907	0.8048
pantetheine	3.2781	2.2073	0.4146	0.8248	0.4458	2.2748	0.7998	0.3797	0.9604	1.9725	1.4235	1.0396
pantothenate	1.9744	1.2677	0.5019	1.13	1.9966	1.5545	0.7267	0.4838	0.8559	1.0581	0.9419	0.4203
phenylalanine	1.6043	1.3272	0.9319	0.8817	1.1749	1.0867	0.9164	0.9377	0.8785	1.0623	1.2746	0.6865
phenylalanylalanine	2.0063	1.1692	0.8327	0.9795	0.296	1.4748	0.9843	0.8812	0.8622	1.5508	1.9651	1.0157
phenylalanylglycine	2.3175	0.7023	0.9532	1.0468	0.5298	1.3757	1.213	0.7262	1.1011	1.5164	0.9011	0.902
phosphate	1.0394	1.0554	0.5773	1.3311	1.7773	1.5268	0.3851	0.0947	0.438	1.5099	0.4966	0.9606
picolinate	0.9066	0.5651	1.0239	0.607	0.6565	1.3689	1.1817	0.9761	0.8954	1.0569	1.0513	1.5585
pipecolate	1.6622	0.9125	0.82	1.6958	2.4472	1.8249	0.9944	0.7632	1.0081	0.9193	1.0056	0.8957
proline	1.2424	2.0489	0.8028	0.902	2.0442	1.1165	0.8384	0.9553	0.7828	1.0447	1.4403	0.6273
prolylglycine	0.8285	2.9308	2.6694	1.0467	1.7271	0.9533	0.8049	2.8454	0.5883	0.8305	1.6113	0.5198
propionylcarnitine (C3)	0.4214	8.4606	0.9173	1.0827	4.1186	0.1036	0.5234	10.6543	0.336	1.1997	5.2039	0.5252
pterin	1.8821	0.1153	0.1763	0.9621	1.0091	1.2003	1.4078	0.3633	0.9954	1.0046	0.1457	1.3191
putrescine	0.2942	1.4655	0.2942	0.4095	2.2748	1	0.6243	0.3377	0.4543	3.3486	3.5276	1.7875
pyridoxal	1.1361	0.8677	1.044	1.5472	1.3329	2.0103	0.8787	0.8571	0.8632	1.1282	0.5512	0.956
pyridoxamine	1.566	0.6154	0.7994	0.9499	0.7585	1.3549	1.3192	0.6019	1.1998	1.1973	0.4553	1.0501
pyroglutamine*	1.5692	0.3802	0.5696	1	0.6568	1.5335	1.8443	0.8918	1.6839	0.3802	0.9281	1.7333
quinolinate	0.4502	1.2021	0.5905	1.7414	1.021	2.6946	0.7001	0.2308	0.4674	1.3494	0.979	1.0676
riboflavin (Vitamin B2)	2.1169	0.4742	0.8957	1.0698	0.9302	2.1398	1.4762	0.6962	1.4404	1.4188	0.4012	0.9274
S-1-pyrroline-5-carboxylate	0.9302	1.2583	1.0252	0.7522	1.7152	1.1039	0.9748	1.3705	0.7052	0.5818	1.6697	0.8555
S-methylcysteine	0.2465	0.9791	0.2465	0.2465	3.2422	0.2465	0.2465	0.2465	0.2465	0.2465	1.0209	0.2465
S-methylmethionine	3.0432	2.3158	1	0.2742	0.2742	0.2742	0.2742	0.2742	0.2742	0.2742	0.2742	0.8234
sarcosine	0.654	2.5335	1.7904	0.8148	0.2778	2.5742	1.3634	0.9397	0.8364	0.5491	1.6379	1.0603
serine	1.3058	2.2162	0.8608	0.9133	2.6142	1.0318	0.7267	1.1396	0.7859	0.9682	1.6145	0.6008
serotonin	0.7635	0.1132	0.3966	0.9371	0.1132	1.3557	1.1645	0.1132	1.0629	1.4406	0.8229	1.3275
spermidine	3.9282	0.4535	1.8418	1.8062	0.5817	4.5669	0.9935	0.7698	0.9627	1.0065	0.4721	2.4467
stachydrine	1.1746	1.1133	1.6418	2.2604	2.2213	2.7752	0.3211	0.8453	0.8867	0.8104	0.486	0.8296
succinylcarnitine (C4-DC)	0.9504	2.8036	1.742	0.7364	2.6586	0.508	0.3837	0.9964	1.1392	0.3837	2.2982	1
taurine	0.7722	3.4341	1.7128	1.0215	5.7986	0.446	0.4299	1.2911	0.9785	0.3267	2.8216	0.7304
thiamin (Vitamin B1)	1.3561	0.9281	0.5847	1.5754	0.9022	2.3614	0.9693	0.6026	1.2105	1.9071	1.0307	0.6915
thiamin monophosphate	0.6592	1.5758	0.5917	0.5917	5.3369	0.5917	0.5917	0.5917	0.5917	0.5917	1	0.5917
thioproline	2.1216	4.1713	0.3848	0.596	4.1604	1.539	0.9404	0.6968	0.6695	0.614	5.218	1.0596
threonine	1.5682	2.2984	0.7949	0.8618	2.2408	0.9767	0.8084	1.3476	0.7789	1.0233	1.8485	0.6432
trans-4-hydroxyproline	0.5126	6.7088	0.8294	1.3476	18.7525	0.9953	0.9247	3.6379	0.9377	1.0047	8.6944	0.884
trans-urocanate	1.2145	0.5316	0.5305	1.0103	0.3802	1.1365	1.1216	0.5885	1.2123	1.8191	0.5079	0.9897
trigonelline (N'-methylnicotinate)	1.1139	1.922	0.5289	3.7871	1.1691	0.8135	0.3717	0.3682	0.355	1.9289	0.9753	1.0247
trimethylamine N-oxide	1.049	1.1648	0.3166	4.3417	3.1961	0.951	0.6313	2.736	0.5046	0.8913	1.3853	0.4803
tryptophan	1.704	1.0701	1.068	0.8563	0.9181	1.0607	0.9731	0.9648	1.0068	0.9932	1.1087	0.7312
tryptophylglycine	1.8615	0.3282	0.9529	1	0.3282	1.4622	1.079	0.6563	0.7067	1.7938	0.8958	1.0035
tyramine	0.3752	0.3752	0.3752	0.3752	0.3752	1.2226	1.3812	0.7389	0.7272	1.1816	0.8184	1.4559
tyrosine	1.9132	1.3466	0.8215	0.8274	1.2488	1.3298	0.9253	0.8996	0.8099	1.0747	1.5306	0.7112
uracil	1.1509	2.0631	0.6006	0.9187	3.1719	1.2895	0.504	0.77	0.5601	1.0813	1.4401	0.4005
uridine 5'-monophosphate (UMP)	1.6165	0.3221	1	1.1961	0.7285	0.3865	0.3221	0.3221	0.3221	4.0779	0.3221	0.3221
valerylcarnitine (C5)	0.3392	1.462	0.8078	0.3392	0.5662	0.3392	0.3392	1.1922	0.3392	0.3392	2.5273	0.3392
valine	1.4813	1.5484	0.9767	0.8072	1.3701	1.0031	0.849	1.2056	0.9406	0.9969	1.4524	0.6899
valylglutamine	1.5571	0.352	0.8747	1.6345	0.136	0.9869	1.1851	0.1346	1.0131	1.4709	0.7532	1.4645
valylglycine	2.098	0.7162	0.9423	1.323	0.5102	1.4735	1.2074	0.557	1.0577	1.527	0.9134	0.892
valylleucine	1.302	0.1512	0.8032	1.1101	0.1062	1.9435	1.0032	0.1062	1	1.8286	0.1123	0.5948
xanthine	0.9867	3.1823	0.5514	0.8001	5.5463	1.1881	0.5151	1.0133	0.6456	1.0344	2.096	0.4851
xanthurenate	0.3621	0.747	1.1699	2.1428	0.3641	0.8551	1.0125	1.1202	0.9875	0.9294	1.3661	1.8302
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	SUPER_PATHWAY	SUB_PATHWAY	CHEMICAL_ID	RI	MASS	CAS	PUBCHEM	CHEMSPIDER	KEGG	HMDB_ID
(N(1) + N(8))-acetylspermidine	Amino Acid	Polyamine Metabolism	100016038	3080	188.17574
(R)-3-hydroxybutyrylcarnitine	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Hydroxy)	100003926	2400	248.14925		53481617			HMDB13127
(S)-3-hydroxybutyrylcarnitine	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Hydroxy)	100009271	2340	248.14925					HMDB13127
1-methyl-4-imidazoleacetate	Amino Acid	Histidine Metabolism	100001208	2064	141.06586	2625-49-2	75810	68319	C05828	HMDB02820
1-methyl-5-imidazoleacetate	Amino Acid	Histidine Metabolism	100002910	1989	141.06586	4200-48-0	6451814	4954265		HMDB04988
1-methyladenine	Nucleotide	Purine Metabolism, Adenine containing	54	2133	150.07743	5142-22-3	78821	71157	C02216	HMDB11599
1-methylnicotinamide	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	55	1940	137.07094	1005-24-9	10129985	8305504	C02918	HMDB00699
1-ribosyl-imidazoleacetate*	Amino Acid	Histidine Metabolism	100001668	2006	259.09247	29605-99-0	5117448	4292299	C05131	HMDB02331
2'-deoxyadenosine	Nucleotide	Purine Metabolism, Adenine containing	211	2252	252.10912	16373-93-6	13730	13135	C00559	HMDB00101
2'-deoxyadenosine 5'-monophosphate	Nucleotide	Purine Metabolism, Adenine containing	100000485	1284	332.07545	653-63-4	12599	601	C00360	HMDB00905
2'-deoxycytidine	Nucleotide	Pyrimidine Metabolism, Cytidine containing	100000125	2193	228.09789	951-77-9	13711	13117	C00881	HMDB00014
2'-deoxycytidine 5'-monophosphate	Nucleotide	Pyrimidine Metabolism, Cytidine containing	298	975	308.06422	1032-65-1	13945	5414501	C00239	HMDB01202
2'-O-methylcytidine	Nucleotide	Pyrimidine Metabolism, Cytidine containing	100010895	2411	258.10845	2140-72-9	150971	133067
2,8-quinolinediol	Xenobiotics	Food Component/Plant	100004206	2514	162.05496	15450-76-7	97250	87777	C06342
2-hydroxyglutarate	Lipid	Fatty Acid, Dicarboxylate	100002070	958	131.03389	40951-21-1	43	42	C02630	HMDB0059655
2-methylbutyrylcarnitine (C5)	Amino Acid	Leucine, Isoleucine and Valine Metabolism	100001509	3050	246.16999	31023-25-3	6426901	4932320		HMDB00378
2-oxoarginine*	Amino Acid	Urea cycle; Arginine and Proline Metabolism	100002784	1760	174.08732	10/4/3715	558	542	C03771	HMDB04225
2-piperidinone	Xenobiotics	Food Component/Plant	100004295	1675	100.07569	675-20-7	12665	12144		HMDB11749
2-pyrrolidineacetic acid	Xenobiotics	Food Component/Plant	100006441	2248	130.08626	56879-46-0	123784	110335
3-aminoisobutyrate	Nucleotide	Pyrimidine Metabolism, Thymine containing	1114	2190	104.07061	10569-72-9;214139-20-5	64956	58481	C05145	HMDB03911
3-sulfo-L-alanine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	382	570	170.01178	498-40-8	72886	65718	C00506	HMDB02757
3-ureidoisobutyrate	Nucleotide	Pyrimidine Metabolism, Uracil containing	100001531	1207	147.07642	2905-86-4	160663	141172	C05100	HMDB02031
3-ureidopropionate	Nucleotide	Pyrimidine Metabolism, Uracil containing	1053	875	133.06077	462-88-4	111	109	C02642	HMDB00026
4-guanidinobutanoate	Amino Acid	Guanidino and Acetamido Metabolism	100000096	2320	146.09241	463-003;463-00-3	500	486	C01035	HMDB03464
4-imidazoleacetate	Amino Acid	Histidine Metabolism	100001207	2055	127.05021	645-65-8	96215	86856	C02835	HMDB02024
5-aminovalerate	Amino Acid	Lysine Metabolism	100000454	2220	118.08626	660-88-8	138	135	C00431	HMDB03355
5-hydroxyindoleacetate	Amino Acid	Tryptophan Metabolism	71	1893	192.06552	54-16-0	1826	1760	C05635	HMDB00763
5-methylthioadenosine (MTA)	Amino Acid	Polyamine Metabolism	212	2752	298.09684	2457-80-9	439176	388321	C00170	HMDB01173
7-methylguanine	Nucleotide	Purine Metabolism, Guanine containing	100001456	2175	166.07234	578-76-7	11361	10883	C02242	HMDB00897
acetylcarnitine (C2)	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Short Chain)	100000802	2282	204.12304	5080-50-2	1	5406074	C02571	HMDB00201
adenine	Nucleotide	Purine Metabolism, Adenine containing	880	2221	136.06178	73-24-5	190	185	C00147	HMDB00034
adenosine	Nucleotide	Purine Metabolism, Adenine containing	798	2169	268.10404	58-61-7	60961	54923	C00212	HMDB00050
adenosine 5'-monophosphate (AMP)	Nucleotide	Purine Metabolism, Adenine containing	209	1013	348.07037	149022-20-8	6083	10239183	C00020	HMDB00045
agmatine	Amino Acid	Polyamine Metabolism	100000103	3057	131.12913	2482-00-0	199	194	C00179	HMDB01432
alanine	Amino Acid	Alanine and Aspartate Metabolism	811	1700	90.05496	56-41-7	5950	5735	C00041	HMDB00161
alanylleucine	Peptide	Dipeptide	100001890	3055	203.13902	1638-60-4	259583	227831		HMDB28691
anserine	Amino Acid	Histidine Metabolism	100000044	2924	241.12952	10030-52-1	112072	100482	C01262	HMDB00194
arginine	Amino Acid	Urea cycle; Arginine and Proline Metabolism	231	2825	175.11896	1119-34-2	232	227	C00062	HMDB00517
ascorbate (Vitamin C)	Cofactors and Vitamins	Ascorbate and Aldarate Metabolism	233	770	177.03937	134-03-2		10189562	C00072	HMDB00044
asparagine	Amino Acid	Alanine and Aspartate Metabolism	917	1225	133.06077	70-47-3	6267	6031	C00152	HMDB00168
aspartate	Amino Acid	Alanine and Aspartate Metabolism	234	1165	134.04479	56-84-8	5960	5745	C00049	HMDB00191
beta-alanine	Nucleotide	Pyrimidine Metabolism, Uracil containing	244	1905	90.05496	56-41-7;107-95-9	239	234	C00099	HMDB00056
betaine	Amino Acid	Glycine, Serine and Threonine Metabolism	799	1064	118.08626	107-43-7	247	24,219,951,173	C00719	HMDB00043
betaine aldehyde	Amino Acid	Glycine, Serine and Threonine Metabolism	1219	1915	120.10191	7758-31-8	249	244	C00576	HMDB01252
biotin	Cofactors and Vitamins	Biotin Metabolism	251	2253	245.09545	58-85-5	171548	149962	C00120	HMDB00030
butyrylcarnitine (C4)	Lipid	Fatty Acid Metabolism (also BCAA Metabolism)	100001054	2860	232.15434	25576-40-3	439829	184820	C02862	HMDB02013
cadaverine	Amino Acid	Lysine Metabolism	100000110	3036	103.12298	462-94-2;1476-39-7	273	13866593	C01672	HMDB02322
carboxyethyl-GABA	Amino Acid	Glutamate Metabolism	100003260	2085	176.09174	3/2/4386	2572	2474		HMDB02201
carnitine	Lipid	Carnitine Metabolism	100000007	1978	162.11247	461-05-2	10917	10455	C00318	HMDB00062
choline	Lipid	Phospholipid Metabolism	1256	1961	104.10699	67-48-1	305	149278	C00114	HMDB00097
choline phosphate	Lipid	Phospholipid Metabolism	267	700	184.07332	72556-74-2	1014	119298	C00588	HMDB01565
citrulline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	391	1520	176.10297	372-75-8	9750	810	C00327	HMDB00904
creatine	Amino Acid	Creatine Metabolism	1221	1947	132.07676	57-00-1	586	566	C00300	HMDB00064
creatinine	Amino Acid	Creatine Metabolism	275	2055	114.06619	60-27-5	588	568	C00791	HMDB00562
cystathionine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	310	2270	223.07471	535-34-2	439258	811	C02291	HMDB00099
cysteine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	800	1475	122.02703	52-90-4;56-89-3	5862	5653	C00097	HMDB00574
cysteine sulfinic acid	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	100002113	597	154.01686	207121-48-0	109	107	C00606	HMDB00996
cysteinylglycine	Amino Acid	Glutathione Metabolism	278	2132	179.0485	19246-18-5	439498	58762	C01419	HMDB00078
cysteinylglycine disulfide*	Amino Acid	Glutathione Metabolism	100002466	2547	298.05259	70555-24-7		17215992		HMDB00709
cystine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	279	2000	241.03113	56-89-3	67678	575	C00491	HMDB00192
cytidine	Nucleotide	Pyrimidine Metabolism, Cytidine containing	827	2124	244.0928	65-46-3	6175	5940	C00475	HMDB00089
cytidine 5'-monophosphate (5'-CMP)	Nucleotide	Pyrimidine Metabolism, Cytidine containing	282	835	324.05914	63-37-6	6131	5414497	C00055	HMDB00095
cytosine	Nucleotide	Pyrimidine Metabolism, Cytidine containing	881	2060	112.05054	71-30-7	597	577	C00380	HMDB00630
deoxycarnitine	Lipid	Carnitine Metabolism	100001662	2052	146.11756	6249-56-5	134	705	C01181	HMDB01161
diacetylspermidine*	Amino Acid	Polyamine Metabolism	100020242	2510	230.18631			25944163
diaminopimelate	Xenobiotics	Food Component/Plant	100000115	2569	191.10264	1476-39-7;2577-62-0	439283	1267353	C00666	HMDB01370
dihydrobiopterin	Cofactors and Vitamins	Tetrahydrobiopterin Metabolism	100001506	1930	240.10912	6779-87-9	1879	1808	C00268	HMDB00038
dimethylarginine (SDMA + ADMA)	Amino Acid	Urea cycle; Arginine and Proline Metabolism	100001810	2850	203.15026	102783-24-4	123831	110375	C03626	HMDB01539
dimethylglycine	Amino Acid	Glycine, Serine and Threonine Metabolism	806	1104	104.07061	1118-68-9	673	653	C01026	HMDB00092
ergothioneine	Xenobiotics	Food Component/Plant	100002154	850	230.09578	58511-63-0	3032311	2297320	C05570	HMDB03045
ethyl alpha-glucopyranoside	Xenobiotics	Food Component/Plant	100015965	1248	226.12852	34625-23-5	428040	378664
formiminoglutamate	Amino Acid	Histidine Metabolism	100002500	1880	175.07134	816-90-0	439233	388370	C00439	HMDB00854
fructosyllysine	Amino Acid	Lysine Metabolism	100005373	2784	309.16563	21291-40-7	123708	110281
gamma-glutamyl-alpha-lysine	Peptide	Gamma-glutamyl Amino Acid	100010901	2784	276.1554		65254	58747
gamma-glutamyl-epsilon-lysine	Peptide	Gamma-glutamyl Amino Acid	100001262	2725	276.1554	17105-15-6	7015685	5378717		HMDB03869
gamma-glutamylalanine	Peptide	Gamma-glutamyl Amino Acid	100001843	1986	219.09755	5875-41-2	440103	389104		HMDB29142
gamma-glutamylcitrulline*	Peptide	Gamma-glutamyl Amino Acid	100020241	1644	305.14556
gamma-glutamylglutamate	Peptide	Gamma-glutamyl Amino Acid	331	1775	277.10303	1116-22-9	92865	83831	C05282	HMDB11737
gamma-glutamylglutamine	Peptide	Gamma-glutamyl Amino Acid	1140	1430	276.11902	10148-81-9	150914	133013	C05283	HMDB11738
gamma-glutamylglycine	Peptide	Gamma-glutamyl Amino Acid	100001294	1535	205.0819	1948-29-4	165527	145071		HMDB11667
gamma-glutamylhistidine	Peptide	Gamma-glutamyl Amino Acid	1235	2740	285.11935	37460-15-4	7017195	5380197
gamma-glutamylisoleucine*	Peptide	Gamma-glutamyl Amino Acid	100001485	2940	261.1445		14253342	21403145		HMDB11170
gamma-glutamylleucine	Peptide	Gamma-glutamyl Amino Acid	1268	2991	261.1445	2566-39-4	151023	133115		HMDB11171
gamma-glutamylmethionine	Peptide	Gamma-glutamyl Amino Acid	100001313	2640	279.10092	17663-87-5	7009567	5373147		HMDB29155
gamma-glutamylphenylalanine	Peptide	Gamma-glutamyl Amino Acid	100000491	2992	295.12885	7432-24-8	111299	99868		HMDB00594
gamma-glutamylserine	Peptide	Gamma-glutamyl Amino Acid	100009231	1351	235.09247	5875-35-4		18691889
gamma-glutamylthreonine	Peptide	Gamma-glutamyl Amino Acid	100001314	1750	249.10812	5652-48-2	76078708	21403107		HMDB29159
gamma-glutamyltyrosine	Peptide	Gamma-glutamyl Amino Acid	1102	2518	311.12377	7432-23-7	94340	85142		HMDB11741
gamma-glutamylvaline	Peptide	Gamma-glutamyl Amino Acid	100001126	2700	247.12885	2746-34-1	7015683			HMDB11172
glutamate	Amino Acid	Glutamate Metabolism	561	1500	148.06044	56-86-0	611	591	C00025	HMDB00148
glutamate, gamma-methyl ester	Amino Acid	Glutamate Metabolism	100001103	2170	162.07609	1499-55-4;1499-55-4	68662	66546		HMDB61715
glutamine	Amino Acid	Glutamate Metabolism	563	1291	147.07642	56-85-9	5961	5746	C00064	HMDB00641
glutaminylleucine	Peptide	Dipeptide	100003160	3009	260.16049
glutamyl-meso-diaminopimelate	Xenobiotics	Bacterial/Fungal	100008986	2555	320.14523			23197980
glycerol 3-phosphate	Lipid	Glycerolipid Metabolism	100000258	580	173.02095	29849-82-9	754	734	C00093	HMDB00126
glycerophosphoethanolamine	Lipid	Phospholipid Metabolism	100001620	659	216.06315	33049-08-0	123874	110410	C01233	HMDB00114
glycerophosphoinositol*	Lipid	Phospholipid Metabolism	100001621	516	335.07378	16824-65-0	167572
glycerophosphorylcholine (GPC)	Lipid	Phospholipid Metabolism	100000269	672	258.1101	28319-77-9	71920	571409	C00670	HMDB00086
glycerophosphoserine*	Lipid	Phospholipid Metabolism	100015666	577	260.05298		3081457	2339060
glycine	Amino Acid	Glycine, Serine and Threonine Metabolism	340	1375	76.03931	56-40-6	750	730	C00037	HMDB00123
glycylisoleucine	Peptide	Dipeptide	100001790	3002	189.12337	19461-38-2	88079	19972556		HMDB28844
glycylleucine	Peptide	Dipeptide	100001258	3059	189.12337	869-19-2	92843	83812	C02155	HMDB00759
glycylvaline	Peptide	Dipeptide	100000487	2734	175.10772	1963-21-9	97417	2006926		HMDB28854
guanidinoacetate	Amino Acid	Creatine Metabolism	344	1937	118.06111	352-97-6	763	743	C00581	HMDB00128
guanine	Nucleotide	Purine Metabolism, Guanine containing	172	2032	152.05669	73-40-5	764	744	C00242	HMDB00132
guanosine	Nucleotide	Purine Metabolism, Guanine containing	1099	1728	284.09895	118-00-3	6802	6544	C00387	HMDB00133
histidine betaine (hercynine)*	Xenobiotics	Food Component/Plant	100004059	2094	198.12371	534-30-5	3083620	2340795
histidylalanine	Peptide	Dipeptide	100003542	3014	227.11387	16874-75-2	351667	312232		HMDB28878
homocitrulline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	100000963	1908	190.11862	1190-49-4	65072	58582	C02427	HMDB00679
homocysteine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	311	2155	136.04268	454-29-5	778	757	C00155	HMDB00742
hydroxymethylpyrimidine	Cofactors and Vitamins	Thiamine Metabolism	100003365	2207	140.08184	73-67-6	777	756	C01279
hypotaurine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	358	724	110.02703	300-84-5	107812	96959	C00519	HMDB00965
hypoxanthine	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	171	1295	137.04579	68-94-0	790	768	C00262	HMDB00157
imidazole lactate	Amino Acid	Histidine Metabolism	100000263	2040	157.06077	14403-45-3	440129	389128	C05568	HMDB02320
imidazole propionate	Amino Acid	Histidine Metabolism	100003434	2263	141.06586	1074-59-5	70630	63798		HMDB02271
indolin-2-one	Xenobiotics	Food Component/Plant	100004318	2575	134.06004	59-48-3	321710	284794	C12312
inosine	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	361	1269	269.08805	58-63-9	6021	21241953	C00294	HMDB00195
isobutyrylcarnitine (C4)	Amino Acid	Leucine, Isoleucine and Valine Metabolism	100001055	2810	232.15434	25518-49-4	168379			HMDB00736
isoleucine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	376	2800	132.10191	73-32-5	6306	769	C00407	HMDB00172
isovalerylcarnitine (C5)	Amino Acid	Leucine, Isoleucine and Valine Metabolism	100001393	3085	246.16999	31023-24-2	6426851	4932271		HMDB00688
kynurenine	Amino Acid	Tryptophan Metabolism	100000265	2739	209.09207	2922-83-0	161166	141580	C00328	HMDB00684
leucine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	397	2864	132.10191	61-90-5
leucylalanine	Peptide	Dipeptide	100003179	2801	203.13902	7298-84-2	259321	227625		HMDB28922
leucylglutamine*	Peptide	Dipeptide	100003183	2620	260.1605		4305457	3511125		HMDB28927
leucylglycine	Peptide	Dipeptide	100003185	2778	189.12337	686-50-0	79070	71402		HMDB28929
lysine	Amino Acid	Lysine Metabolism	407	2850	147.11281	56-87-1	5962	5747	C00047	HMDB00182
lysylleucine	Peptide	Dipeptide	100003196	3370	260.19687	7369-79-1	4682588	3870665		HMDB28955
malonylcarnitine	Lipid	Fatty Acid Synthesis	100001526	2086	248.11287	853728-01-5	22833583	21403153		HMDB02095
methionine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	415	2526	150.05833	63-68-3	6137	5907	C00073	HMDB00696
methionine sulfoxide	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	100000039	1272	166.05325	3226-65-1	158980	139840	C02989	HMDB02005
methylphosphate	Nucleotide	Purine and Pyrimidine Metabolism	100001805	544	112.99983	7023-27-0	13130	12578		HMDB61711
mevalonolactone	Lipid	Mevalonate Metabolism	100000772	1375	131.07027	674-26-0	10428	9999		HMDB06024
N,N,N-trimethyl-5-aminovalerate	Amino Acid	Lysine Metabolism	100015962	2186	160.13321			34236878
N,N,N-trimethyl-alanylproline betaine (TMAP)	Amino Acid	Urea cycle; Arginine and Proline Metabolism	100020217	2470	229.15467
N,N-dimethyl-5-aminovalerate	Amino Acid	Lysine Metabolism	100020842	2290	146.11756
N,N-dimethylalanine	Amino Acid	Alanine and Aspartate Metabolism	100020371	1370	118.08626	2812-31-9	5488191	4589713
N-acetyl-1-methylhistidine*	Amino Acid	Histidine Metabolism	100004299	2100	212.1028		193270
N-acetyl-3-methylhistidine*	Amino Acid	Histidine Metabolism	100002204	2056	212.10297	37841-04-6	193270	19993498
N-acetyl-cadaverine	Amino Acid	Lysine Metabolism	100002249	2385	145.13354	32343-73-0	189087			HMDB02284
N-acetyl-isoputreanine	Amino Acid	Polyamine Metabolism	100020487	2305	203.13902
N-acetylarginine	Amino Acid	Urea cycle; Arginine and Proline Metabolism	100001266	2245	217.12952	155-84-0	67427	60752	C02562	HMDB04620
N-acetylasparagine	Amino Acid	Alanine and Aspartate Metabolism	100001257	785	175.07134	4033-40-3	99715	90090		HMDB06028
N-acetylcysteine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	1107	1416	164.0376	616-91-1	12035	11540	C06809	HMDB01890
N-acetylglucosamine/N-acetylgalactosamine	Carbohydrate	Aminosugar Metabolism	100006435	715	222.0972		24139			HMDB00215
N-acetylglucosaminylasparagine	Carbohydrate	Aminosugar Metabolism	1215	1212	336.14015	2776-93-4	123826	21403014	C04540	HMDB00489
N-acetylglutamate	Amino Acid	Glutamate Metabolism	100000282	1050	190.071	8/3/5817	70914	1266066	C00624	HMDB01138
N-acetylglutamine	Amino Acid	Glutamate Metabolism	100001253	845	189.08699	2490-97-3	182230	158492	C02716	HMDB06029
N-acetylhistamine	Amino Acid	Histidine Metabolism	100006123	2287	154.09749	673-49-4	69602	62805	C05135	HMDB13253
N-acetylhistidine	Amino Acid	Histidine Metabolism	100001293	2065	198.08732	39145-52-3	75619	68142	C02997	HMDB32055
N-acetylmethionine sulfoxide	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	100005463	880	208.06381	108646-71-5	193368	167798
N-acetylneuraminate	Carbohydrate	Aminosugar Metabolism	1162	660	310.11326	131-48-6	439197	10292217	C00270	HMDB00230
N-acetylproline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	100001334	1695	158.08117	1074-79-9	322640	285677
N-acetylputrescine	Amino Acid	Polyamine Metabolism	192	2230	131.11789	18233-70-0	122356	109095	C02714	HMDB02064
N-acetylserine	Amino Acid	Glycine, Serine and Threonine Metabolism	100001851	800	148.06044	97-14-3	65249	58744		HMDB02931
N-alpha-acetylornithine	Amino Acid	Urea cycle; Arginine and Proline Metabolism	100000285	2000	175.10772	8/9/6205	439232	388369	C00437	HMDB03357
N-carbamoylputrescine	Amino Acid	Polyamine Metabolism	100021503	2015	132.11314		502	488	C00436	HMDB33458
N-glycolylneuraminate	Carbohydrate	Aminosugar Metabolism	100001491	636	326.10818	1113-83-3	123802	3794850	C03410	HMDB00833
N-methyl-GABA	Amino Acid	Glutamate Metabolism	100003152	2109	118.08626	1119-48-8	70703	63869	C15987
N-methylalanine	Amino Acid	Alanine and Aspartate Metabolism	100001823	1580	104.07061	600-21-5	5288725	4450824	C02721	HMDB01906
N-methylhydroxyproline**	Amino Acid	Urea cycle; Arginine and Proline Metabolism	100020215	1145	146.08118
N-methylproline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	100001956	1335	130.08626	475-11-6	557	541
N-monomethylarginine	Amino Acid	Urea cycle; Arginine and Proline Metabolism	100004488	2845	189.13461	53308-83-1	132862	117259	C03884	HMDB29416
N1,N12-diacetylspermine	Amino Acid	Polyamine Metabolism	100002132	3105	287.24416	61345-83-3	132680	117134	C03413	HMDB02172
N1-Methyl-2-pyridone-5-carboxamide	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	100001468	1250	153.06586	701-44-0	69698	62899	C05842	HMDB04193
N1-Methyl-4-pyridone-3-carboxamide	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	100001469	1260	153.06586	769-49-3	440810	389671	C05843	HMDB04194
N1-methyladenosine	Nucleotide	Purine Metabolism, Adenine containing	1242	2120	282.11969	15763-06-1	27476	4573813	C02494	HMDB03331
N1-methylinosine	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	100001409	1430	283.1037	20245-33-4	65095	513976		HMDB02721
N2-acetyl,N6-methyllysine	Amino Acid	Lysine Metabolism	100020546	2168	203.13902
N6,N6,N6-trimethyllysine	Amino Acid	Lysine Metabolism	189	2825	189.15976	23284-33-5	440120	140379	C03793	HMDB01325
N6-carboxymethyllysine	Carbohydrate	Advanced Glycation End-product	100001768	2500	205.11829	4/3/5746	123800	11217184
N6-methyladenosine	Nucleotide	Purine Metabolism, Adenine containing	213	2264	282.11969	1867-73-8	1869	92307		HMDB04044
N6-methyllysine	Amino Acid	Lysine Metabolism	100003415	2831	161.12846	1188-07-4	164795	144469	C02728	HMDB02038
N6-succinyladenosine	Nucleotide	Purine Metabolism, Adenine containing	100001664	1930	384.11499	4542-23-8	165243			HMDB00912
nicotianamine	Xenobiotics	Food Component/Plant	100004035	1800	304.15032	34441-14-0	9882882	8058557	C05324
nicotinamide	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	432	1942	123.05529	98-92-0	936	911	C00153	HMDB01406
nicotinamide N-oxide	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	100002763	877	139.05021	1986-81-8	72661	65522		HMDB02730
nicotinamide riboside	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	100001310	2040	255.09755	1341-23-7	439924		C03150	HMDB00855
nicotinate	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	567	1673	124.03931	59-67-6	938	913	C00253	HMDB01488
nicotinate ribonucleoside	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	100001316	1536	256.08157	2625-49-2	161234	141635	C05841	HMDB06809
o-Tyrosine	Amino Acid	Tyrosine Metabolism	100004290	2772	182.08117	2370-61-8	91482	82607		HMDB06050
ornithine	Amino Acid	Urea cycle; Arginine and Proline Metabolism	444	2800	133.09716	3184-13-2	6262	6026	C00077	HMDB03374
pantetheine	Cofactors and Vitamins	Pantothenate and CoA Metabolism	100001495	2056	279.13731	496-65-1	439322	388453	C00831
pantothenate	Cofactors and Vitamins	Pantothenate and CoA Metabolism	1024	1667	220.11795	137-08-6	6613	6361	C00864	HMDB00210
phenylalanine	Amino Acid	Phenylalanine Metabolism	460	2878	166.08626	63-91-2	6140	5910	C00079	HMDB00159
phenylalanylalanine	Peptide	Dipeptide	100003589	2909	237.12337	3918-87-4	5488196	4589716
phenylalanylglycine	Peptide	Dipeptide	100003588	2898	223.10772	721-90-4	98207	88678		HMDB28995
phosphate	Energy	Oxidative Phosphorylation	461	576	98.98418	7664-38-2	1061	1032	C00009	HMDB01429
picolinate	Amino Acid	Tryptophan Metabolism	1022	910	124.03931	98-98-6	1018	993	C10164	HMDB02243
pipecolate	Amino Acid	Lysine Metabolism	1025	2200	130.08626	4043-87-2	849	826	C00408	HMDB00070
proline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	480	1603	116.07061	147-85-3	145742	128566	C00148	HMDB00162
prolylglycine	Peptide	Dipeptide	100003674	2136	173.09207	2578-57-6	6426709	4932143		HMDB11178
propionylcarnitine (C3)	Lipid	Fatty Acid Metabolism (also BCAA Metabolism)	100001162	2590	218.13869	17298-37-2	107738	96904	C03017	HMDB00824
pterin	Cofactors and Vitamins	Pterin Metabolism	100004216	1805	164.05669	22363-60-4	73000	65806	C00715	HMDB00802
putrescine	Amino Acid	Polyamine Metabolism	49	3027	89.10733	110-60-1	1045	13837702	C00134	HMDB01414
pyridoxal	Cofactors and Vitamins	Vitamin B6 Metabolism	491	2343	168.06552	65-22-5	1050	1021	C00250	HMDB01545
pyridoxamine	Cofactors and Vitamins	Vitamin B6 Metabolism	568	2975	169.09716	58052-48-5	1052	1023	C00534	HMDB01431
pyroglutamine*	Amino Acid	Glutamate Metabolism	100001540	1900	129.06586	2353-44-8	134508	118562
quinolinate	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	182	845	168.02914	89-00-9	1066	1037	C03722	HMDB00232
riboflavin (Vitamin B2)	Cofactors and Vitamins	Riboflavin Metabolism	500	2292	377.14557	83-88-5	493570	431981	C00255	HMDB00244
S-1-pyrroline-5-carboxylate	Amino Acid	Glutamate Metabolism	35	1528	114.05496	2906-39-0	1196	10140206	C04322	HMDB01301
S-methylcysteine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	100002749	1955	119.01613	1187-84-4	24417	22826		HMDB02108
S-methylmethionine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	100002183	2555	164.07398	12/7/3493	458	8351775	C05319	HMDB38670
sarcosine	Amino Acid	Glycine, Serine and Threonine Metabolism	1023	1280	90.05496	107-97-1	1088	1057	C00213	HMDB00271
serine	Amino Acid	Glycine, Serine and Threonine Metabolism	503	1239	106.04987	56-45-1	5951	5736	C00065	HMDB00187
serotonin	Amino Acid	Tryptophan Metabolism	504	2550	177.10224	153-98-0	5202	5013	C00780	HMDB00259
spermidine	Amino Acid	Polyamine Metabolism	50	3355	146.16518	124-20-9	1102	1071	C00315	HMDB01257
stachydrine	Xenobiotics	Food Component/Plant	100001296	1440	144.10191	4136-37-2	115244	103115	C10172	HMDB04827
succinylcarnitine (C4-DC)	Energy	TCA Cycle	100001948	2291	262.12852	256928-74-2	71464481	28639166		HMDB61717
taurine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	512	660	126.02195	107-35-7	1123	1091	C00245	HMDB00251
thiamin (Vitamin B1)	Cofactors and Vitamins	Thiamine Metabolism	873	3050	265.11176	59-43-8	1130		C00378	HMDB00235
thiamin monophosphate	Cofactors and Vitamins	Thiamine Metabolism	523	2378	345.07809	532-40-1	3382778	2627905	C01081	HMDB02666
thioproline	Xenobiotics	Chemical	100009232	1250	134.02703	34592-47-4	93176	84120
threonine	Amino Acid	Glycine, Serine and Threonine Metabolism	564	1514	120.06552	72-19-5	6288	6051	C00188	HMDB00167
trans-4-hydroxyproline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	1001	1064	132.06552	51-35-4	5810	5605	C01157	HMDB00725
trans-urocanate	Amino Acid	Histidine Metabolism	537	2285	139.05021	104-98-3	736715	643824	C00785	HMDB00301
trigonelline (N'-methylnicotinate)	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	100001092	1388	138.05496	535-83-1	5570	5369	C01004	HMDB00875
trimethylamine N-oxide	Lipid	Phospholipid Metabolism	100003397	2100	76.07569	1184-78-7	1145	1113	C01104	HMDB00925
tryptophan	Amino Acid	Tryptophan Metabolism	565	2986	205.09716	73-22-3	6305	6066	C00078	HMDB00929
tryptophylglycine	Peptide	Dipeptide	100003609	2930	262.11862	7360-09-0	263471	231453		HMDB29083
tyramine	Amino Acid	Tyrosine Metabolism	1133	2540	138.09134	60-19-5	5610	5408	C00483	HMDB00306
tyrosine	Amino Acid	Tyrosine Metabolism	815	2430	182.08117	60-18-4	6057	5833	C00082	HMDB00158
uracil	Nucleotide	Pyrimidine Metabolism, Uracil containing	825	827	113.03456	66-22-8	1174	1141	C00106	HMDB00300
uridine 5'-monophosphate (UMP)	Nucleotide	Pyrimidine Metabolism, Uracil containing	869	590	325.04315	3387-36-8	6030	1399139	C00105	HMDB00288
valerylcarnitine (C5)	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Short Chain)	100001394	3112	246.16999	40225-14-7	6426903	4932322		HMDB13128
valine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	566	2479	118.08626	72-18-4	6287	6050	C00183	HMDB00883
valylglutamine	Peptide	Dipeptide	100003640	2295	246.14484	42854-54-6	5253209	4419671		HMDB29125
valylglycine	Peptide	Dipeptide	100003641	2444	175.10772	686-43-1	136487	120256		HMDB29127
valylleucine	Peptide	Dipeptide	100003210	3138	231.17032	22906-55-4	352039	312586		HMDB29131
xanthine	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	1004	1032	153.04071	69-89-6	1188	1151	C00385	HMDB00292
xanthurenate	Amino Acid	Tryptophan Metabolism	100000015	2236	206.04479	59-007	5699	5497	C02470	HMDB00881
METABOLITES_END
#END