#METABOLOMICS WORKBENCH zhongxin_20190428_005459 DATATRACK_ID:1715 STUDY_ID:ST001189 ANALYSIS_ID:AN001981 PROJECT_ID:PR000801
VERSION             	1
CREATED_ON             	June 9, 2019, 6:34 pm
#PROJECT
PR:PROJECT_TITLE                 	1H NMR spectroscopy-based metabolic profiling of Ophiocordyceps sinensis and
PR:PROJECT_TITLE                 	Cordyceps militaris of water-boiled and 50% ethanol-soaked extracts
PR:PROJECT_TYPE                  	NMR
PR:PROJECT_SUMMARY               	Introduction Ophiocordyceps sinensis, a well-known Chinese complementary herb,
PR:PROJECT_SUMMARY               	is a rare and valuable therapeutic resource. Cordyceps militaris (C. militaris)
PR:PROJECT_SUMMARY               	is a commonly used substitute for O. sinensis. A metabolomic-based approach for
PR:PROJECT_SUMMARY               	exploring the similarities and differences in the metabolites of O. sinensis and
PR:PROJECT_SUMMARY               	C. militaris in water-boiled and 50% ethanol-soaked extracts is of great
PR:PROJECT_SUMMARY               	significance. Objectives To determine a vital role of extraction methodologies
PR:PROJECT_SUMMARY               	in influencing the metabolic composition of herbs, 1HNMR-based profiling was
PR:PROJECT_SUMMARY               	used to characterize the metabolic fingerprints of O. sinensis and C. militaris.
PR:PROJECT_SUMMARY               	Methods To make a distinction between the global metabolite profiling of O.
PR:PROJECT_SUMMARY               	sinensis and C. militaris extracts obtained from either the water-boiled or 50%
PR:PROJECT_SUMMARY               	ethanol-soaked methods, we screened the herbs samples using 1HNMR-based
PR:PROJECT_SUMMARY               	metabolic fingerprints combined with multivariate statistical analysis. Results
PR:PROJECT_SUMMARY               	This study revealed that a total of 43 (82.69% of 52) metabolites were
PR:PROJECT_SUMMARY               	detectable in both O. sinensis and C. militaris. According to the variable
PR:PROJECT_SUMMARY               	importance in projection (VIP) value and p-value from the Mann-Whitney test, 7
PR:PROJECT_SUMMARY               	metabolites (alanine, aspartate, glutamate, mannitol, ornithine, serine, and
PR:PROJECT_SUMMARY               	trehalose) differed between O. sinensis and C. militaris. Arginine, glucose,
PR:PROJECT_SUMMARY               	putrescine, pyroglutamate, betaine, O-phosphocholine, and xylose differed
PR:PROJECT_SUMMARY               	significantly between the water-boiled and 50% ethanol-soaked methods used to
PR:PROJECT_SUMMARY               	prepare the herb extracts. Conclusion A total of 52 primary metabolites were
PR:PROJECT_SUMMARY               	identified and quantified from O. sinensis and C. militaris samples. The study
PR:PROJECT_SUMMARY               	suggests that a water-boiled extraction is much faster method and strongly
PR:PROJECT_SUMMARY               	recommended over the 50% ethanol-soaked method for both O. sinensis and C.
PR:PROJECT_SUMMARY               	militaris.
PR:INSTITUTE                     	Sun Yat-sen University
PR:LAST_NAME                     	ZHONG
PR:FIRST_NAME                    	Xin
PR:ADDRESS                       	Guangzhou
PR:EMAIL                         	zhongxin@mail.sysu.edu.cn
PR:PHONE                         	862084112299
#STUDY
ST:STUDY_TITLE                   	1H NMR spectroscopy-based metabolic profiling of Ophiocordyceps sinensis and
ST:STUDY_TITLE                   	Cordyceps militaris of water-boiled and 50% ethanol-soaked extracts
ST:STUDY_TYPE                    	NMR
ST:STUDY_SUMMARY                 	Introduction Ophiocordyceps sinensis, a well-known Chinese complementary herb,
ST:STUDY_SUMMARY                 	is a rare and valuable therapeutic resource. Cordyceps militaris (C. militaris)
ST:STUDY_SUMMARY                 	is a commonly used substitute for O. sinensis. A metabolomic-based approach for
ST:STUDY_SUMMARY                 	exploring the similarities and differences in the metabolites of O. sinensis and
ST:STUDY_SUMMARY                 	C. militaris in water-boiled and 50% ethanol-soaked extracts is of great
ST:STUDY_SUMMARY                 	significance. Objectives To determine a vital role of extraction methodologies
ST:STUDY_SUMMARY                 	in influencing the metabolic composition of herbs, 1HNMR-based profiling was
ST:STUDY_SUMMARY                 	used to characterize the metabolic fingerprints of O. sinensis and C. militaris.
ST:STUDY_SUMMARY                 	Methods To make a distinction between the global metabolite profiling of O.
ST:STUDY_SUMMARY                 	sinensis and C. militaris extracts obtained from either the water-boiled or 50%
ST:STUDY_SUMMARY                 	ethanol-soaked methods, we screened the herbs samples using 1HNMR-based
ST:STUDY_SUMMARY                 	metabolic fingerprints combined with multivariate statistical analysis. Results
ST:STUDY_SUMMARY                 	This study revealed that a total of 43 (82.69% of 52) metabolites were
ST:STUDY_SUMMARY                 	detectable in both O. sinensis and C. militaris. According to the variable
ST:STUDY_SUMMARY                 	importance in projection (VIP) value and p-value from the Mann-Whitney test, 7
ST:STUDY_SUMMARY                 	metabolites (alanine, aspartate, glutamate, mannitol, ornithine, serine, and
ST:STUDY_SUMMARY                 	trehalose) differed between O. sinensis and C. militaris. Arginine, glucose,
ST:STUDY_SUMMARY                 	putrescine, pyroglutamate, betaine, O-phosphocholine, and xylose differed
ST:STUDY_SUMMARY                 	significantly between the water-boiled and 50% ethanol-soaked methods used to
ST:STUDY_SUMMARY                 	prepare the herb extracts. Conclusion A total of 52 primary metabolites were
ST:STUDY_SUMMARY                 	identified and quantified from O. sinensis and C. militaris samples. The study
ST:STUDY_SUMMARY                 	suggests that a water-boiled extraction is much faster method and strongly
ST:STUDY_SUMMARY                 	recommended over the 50% ethanol-soaked method for both O. sinensis and C.
ST:STUDY_SUMMARY                 	militaris.
ST:INSTITUTE                     	Sun Yat-sen University
ST:LAST_NAME                     	ZHONG
ST:FIRST_NAME                    	Xin
ST:ADDRESS                       	Guangzhou
ST:EMAIL                         	zhongxin@mail.sysu.edu.cn
ST:PHONE                         	862084112299
#SUBJECT
SU:SUBJECT_TYPE                  	Fungi
SU:SUBJECT_SPECIES               	Ophiocordyceps sinensis;Cordyceps militaris
SU:TAXONOMY_ID                   	72228;73501
#FACTORS
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	A_cc_1	Species:Ophiocordyceps sinensis | Treatment:Boiled water	
SUBJECT_SAMPLE_FACTORS           	-	A_cc_2	Species:Ophiocordyceps sinensis | Treatment:Boiled water	
SUBJECT_SAMPLE_FACTORS           	-	A_cc_3	Species:Ophiocordyceps sinensis | Treatment:Boiled water	
SUBJECT_SAMPLE_FACTORS           	-	A_cc_4	Species:Ophiocordyceps sinensis | Treatment:Boiled water	
SUBJECT_SAMPLE_FACTORS           	-	A_cc_5	Species:Ophiocordyceps sinensis | Treatment:Boiled water	
SUBJECT_SAMPLE_FACTORS           	-	A_Yh_2	Species:Cordyceps militaris | Treatment:Boiled water	
SUBJECT_SAMPLE_FACTORS           	-	A_Yh_1	Species:Cordyceps militaris | Treatment:Boiled water	
SUBJECT_SAMPLE_FACTORS           	-	A_Yh_3	Species:Cordyceps militaris | Treatment:Boiled water	
SUBJECT_SAMPLE_FACTORS           	-	A_Yh_4	Species:Cordyceps militaris | Treatment:Boiled water	
SUBJECT_SAMPLE_FACTORS           	-	A_Yh_5	Species:Cordyceps militaris | Treatment:Boiled water	
SUBJECT_SAMPLE_FACTORS           	-	B_cc_1	Species:Ophiocordyceps sinensis | Treatment:50% ethanol-soaked	
SUBJECT_SAMPLE_FACTORS           	-	B_cc_2	Species:Ophiocordyceps sinensis | Treatment:50% ethanol-soaked	
SUBJECT_SAMPLE_FACTORS           	-	B_cc_3	Species:Ophiocordyceps sinensis | Treatment:50% ethanol-soaked	
SUBJECT_SAMPLE_FACTORS           	-	B_cc_4	Species:Ophiocordyceps sinensis | Treatment:50% ethanol-soaked	
SUBJECT_SAMPLE_FACTORS           	-	B_cc_5	Species:Ophiocordyceps sinensis | Treatment:50% ethanol-soaked	
SUBJECT_SAMPLE_FACTORS           	-	B_Yh_1	Species:Cordyceps militaris | Treatment:50% ethanol-soaked	
SUBJECT_SAMPLE_FACTORS           	-	B_Yh_2	Species:Cordyceps militaris | Treatment:50% ethanol-soaked	
SUBJECT_SAMPLE_FACTORS           	-	B_Yh_3	Species:Cordyceps militaris | Treatment:50% ethanol-soaked	
SUBJECT_SAMPLE_FACTORS           	-	B_Yh_4	Species:Cordyceps militaris | Treatment:50% ethanol-soaked	
SUBJECT_SAMPLE_FACTORS           	-	B_Yh_5	Species:Cordyceps militaris | Treatment:50% ethanol-soaked	
#COLLECTION
CO:COLLECTION_SUMMARY            	two species were collected: Ophiocordyceps sinensis and Cordyceps militaris
CO:SAMPLE_TYPE                   	fungi
#TREATMENT
TR:TREATMENT_SUMMARY             	two treatments: boiled water and 50% ethanol-soaked
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	The extracts were centrifuged (15 min, 13,000 rpm) at 4oC and 3 mL of
SP:SAMPLEPREP_SUMMARY            	supernatant was collected. The supernatant was frozen at -80oC and then dried
SP:SAMPLEPREP_SUMMARY            	using a vacuum centrifugal evaporator (CHRiST, Alpha 2-4/LSC, Germany). The
SP:SAMPLEPREP_SUMMARY            	dried residues were separately dissolved in 3 mL of distilled water. A 600 µL
SP:SAMPLEPREP_SUMMARY            	extract was filtered (Millipore Amicon® ULTRA 3 kDa) and filtrates were
SP:SAMPLEPREP_SUMMARY            	collected. 3-(Trimethylsilyl) propanesulfonic acid (50 µL) pre-dissolved in D2O
SP:SAMPLEPREP_SUMMARY            	(an internal standard) was subsequently added to 450 µL of the filtrates.
SP:SAMPLEPREP_SUMMARY            	Finally, aliquots (480 µL) of each extract were transferred to a 5 mm NMR tube
SP:SAMPLEPREP_SUMMARY            	(Norell, Morganton, NC, USA) for NMR analysis.
#ANALYSIS
AN:ANALYSIS_TYPE                 	NMR
#NMR
NM:INSTRUMENT_NAME               	Bruker AV III 600 MHz NMR spectrometer
NM:INSTRUMENT_TYPE               	FT-NMR
NM:NMR_EXPERIMENT_TYPE           	1D-1H
NM:SPECTROMETER_FREQUENCY        	600 MHz
#NMR_METABOLITE_DATA
NMR_METABOLITE_DATA:UNITS	ppm
NMR_METABOLITE_DATA_START
Samples	B_Yh_1	B_Yh_2	B_Yh_3	B_Yh_4	B_Yh_5	A_Yh_1	A_Yh_2	A_Yh_3	A_Yh_4	A_Yh_5	B_cc_1	B_cc_2	B_cc_3	B_cc_4	B_cc_5	A_cc_1	A_cc_2	A_cc_3	A_cc_4	A_cc_5
Factors	Species:Cordyceps militaris | Treatment:50% ethanol-soaked	Species:Cordyceps militaris | Treatment:50% ethanol-soaked	Species:Cordyceps militaris | Treatment:50% ethanol-soaked	Species:Cordyceps militaris | Treatment:50% ethanol-soaked	Species:Cordyceps militaris | Treatment:50% ethanol-soaked	Species:Cordyceps militaris | Treatment:Boiled water	Species:Cordyceps militaris | Treatment:Boiled water	Species:Cordyceps militaris | Treatment:Boiled water	Species:Cordyceps militaris | Treatment:Boiled water	Species:Cordyceps militaris | Treatment:Boiled water	Species:Ophiocordyceps sinensis | Treatment:50% ethanol-soaked	Species:Ophiocordyceps sinensis | Treatment:50% ethanol-soaked	Species:Ophiocordyceps sinensis | Treatment:50% ethanol-soaked	Species:Ophiocordyceps sinensis | Treatment:50% ethanol-soaked	Species:Ophiocordyceps sinensis | Treatment:50% ethanol-soaked	Species:Ophiocordyceps sinensis | Treatment:Boiled water	Species:Ophiocordyceps sinensis | Treatment:Boiled water	Species:Ophiocordyceps sinensis | Treatment:Boiled water	Species:Ophiocordyceps sinensis | Treatment:Boiled water	Species:Ophiocordyceps sinensis | Treatment:Boiled water
1-Methylnicotinamide	0.0132	0.0386	0.0418	0.0443	0.0447	0.0012	0.0013	0.0007	0.0009	0.0003	0.0195	0.0148	0.0202	0.0198	0.0236	0.0119	0.0168	0.017	0.0146	0.0179
2-Aminobutyrate	0	0	0	0	0	0.0257	0.0205	0.0149	0.0193	0.0213	0	0	0	0	0	0.0251	0.0247	0.0236	0.0234	0.0222
3-Phenyllactate	0.1331	0.1457	0.1487	0.1704	0.1638	0	0	0	0	0	0.1354	0.111	0.1196	0.1023	0.1277	0	0	0	0	0
4-Aminobutyrate	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.2017	0.2141	0.1917	0.1985	0.1718
Acetate	0.1221	0.1343	0.1423	0.1705	0.1697	0.1733	0.1669	0.1545	0.1823	0.1427	0.1009	0.1014	0.0749	0.0508	0.067	0.029	0.0232	0.0242	0.0271	0.0239
Adenosine	0	0	0	0	0	0.07	0.0696	0.0695	0.1006	0.052	0	0	0	0	0	0.0178	0.0121	0.016	0.0188	0.0186
Alanine	1.465	1.7655	1.885	1.8179	1.733	1.2998	1.1787	0.9588	1.1601	1.2783	1.0523	0.9823	0.9493	0.8497	1.021	0.6509	0.6991	0.6627	0.6181	0.6318
Arginine	0	0	0	0	0	0.2543	0.3709	0.2057	0.3259	0.3164	0	0	0	0	0	0.299	0.2583	0.2814	0.2697	0.2527
Asparagine	0.2744	0.176	0.1696	0.2315	0.2386	0.1505	0.1269	0.0916	0.0841	0.1457	0.0259	0.0321	0.019	0.0207	0.0328	0.1142	0.1058	0.1037	0.1103	0.1019
Aspartate	0.5532	0.5219	0.5564	0.6203	0.5949	0.6627	0.5665	0.5087	0.6684	0.6725	0.3058	0.2647	0.2544	0.1449	0.2525	0.097	0.0889	0.1043	0.1133	0.1199
Betaine	1.7068	1.8664	1.9309	2.0586	2.0686	0.1706	0.1477	0.1163	0.1378	0.179	0.1762	0.1478	0.1958	0.1687	0.1861	0.3266	0.3654	0.3404	0.3053	0.3013
Choline	0.2043	0.2668	0.3158	0.2675	0.2294	0.289	0.2673	0.2362	0.2867	0.2356	0.3685	0.3118	0.3379	0.3446	0.3747	0.208	0.225	0.2125	0.1959	0.2027
Ethanolamine	0.2469	0.269	0.3428	0.3643	0.308	0.1346	0.0912	0.0727	0.1144	0.1303	0.467	0.4001	0.3989	0.3338	0.4229	0.1491	0.1438	0.1062	0.1516	0.1388
Formate	0.1521	0.2395	0.2966	0.2546	0.2532	0.2434	0.2243	0.179	0.2067	0.2466	0.1278	0.1389	0.1548	0.1152	0.182	0.0131	0.0093	0.0138	0.0115	0.0138
Fructose	0	0	0	0	0	0.2776	0.1353	0.1897	0.2638	0.2018	0	0	0	0	0	0.0875	0.1357	0.1192	0.1143	0.1218
Fumarate	0.0785	0.1122	0.136	0.1096	0.0763	0.0539	0.0377	0.0189	0.0079	0.0682	0.0121	0.0111	0.0082	0.0053	0.0109	0.0038	0.0031	0.0041	0.0049	0.0053
Glucose	0	0	0	0	0	0.3702	0.3178	0.2748	0.4489	0.5123	0	0	0	0	0	0.3825	0.4318	0.3634	0.3533	0.4457
Glutamate	2.567	1.7212	2.122	1.7418	2.1607	1.9754	1.7762	1.5978	1.9286	2.0819	0.914	0.969	0.6197	0.7651	1.0371	0.4511	0.3457	0.4257	0.5482	0.622
Glutamine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.2627	0.3009	0.2855	0.2663	0.2415
Glycerol	0.8782	1.0115	0.7429	1.1388	1.0847	1.0488	0.9835	0.8532	1.0691	0.9725	1.3206	0.8568	0.8144	0.6691	0.6838	0.5686	0.5172	0.5606	0.6517	0.5947
Glycine	0.1574	0.1236	0.2616	0.2244	0.2408	0.0603	0.0694	0.0637	0.0922	0.0524	0.0591	0.0689	0.129	0.1375	0.1613	0.0879	0.0818	0.087	0.0817	0.0953
Guanosine	0	0	0	0	0	0.0194	0.0232	0.0217	0.0317	0.0111	0	0	0	0	0	0.0145	0.0138	0.0182	0.0195	0.0146
Hypoxanthine	0.228	0.2374	0.2454	0.2501	0.1928	0	0	0	0	0	0.0171	0.0179	0.0211	0.0134	0.0208	0	0	0	0	0
Inosine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0078	0.0086	0.0068	0.0082	0.0103
Isoleucine	0.105	0.1273	0.0826	0.1437	0.1098	0.0937	0.0849	0.0757	0.1076	0.0761	0.1338	0.0541	0.0553	0.0403	0.0523	0.0459	0.0418	0.045	0.0515	0.059
Lactate	0.5239	0.2939	0.1597	0.2835	0.0853	0.0572	0.0499	0.0751	0.0667	0.0557	0.2575	0.06	0.1131	0.0493	0.047	0.0425	0.034	0.0448	0.0614	0.047
Leucine	0.2021	0.16	0.197	0.1329	0.2768	0.0991	0.1052	0.0895	0.1378	0.0855	0.1334	0.1379	0.09	0.0783	0.1191	0.0674	0.0595	0.0644	0.0744	0.0861
Lysine	0.2457	0.5117	0.6231	0.5955	0.3299	0.3945	0.4114	0.3495	0.483	0.348	0.5003	0.4706	0.3688	0.3254	0.4196	0.3603	0.3994	0.3802	0.3082	0.4124
Mannitol	5.2057	5.0244	5.679	5.8474	6.4625	6.0522	5.3223	3.9664	4.6447	6.2893	10.3498	9.3345	8.53	7.4413	9.5496	8.2276	8.6908	8.3783	7.8496	8.0896
Methanol	0.0813	0.0689	0.0378	0.0457	0.0754	0.069	0.0646	0.0657	0.0683	0.0786	0.0823	0.0518	0.0691	0.0911	0.0694	0.067	0.0656	0.0636	0.0668	0.0666
Nicotinate	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0088	0.0013	0.0073	0.008	0.0067
Nicotinurate	0	0	0	0	0	0.0162	0.02	0.008	0.0137	0.0141	0	0	0	0	0	0	0	0	0	0
O-Phosphocholine	0.5828	0.5717	0.5869	0.6393	0.674	0	0	0	0	0	0.0608	0.0759	0.0821	0.053	0.06	0	0	0	0	0
Ornithine	0.9373	0.5537	1.1164	0.7424	0.5858	1.1281	1.0431	0.9064	1.3035	1.0163	0.2608	0.1459	0.1273	0.1113	0.1926	0.3011	0.2889	0.3773	0.3221	0.4502
Phenylalanine	0	0	0	0	0	0.0787	0.0835	0.0703	0.0889	0.0648	0	0	0	0	0	0.0829	0.062	0.0747	0.0855	0.1058
Proline	0.5643	0.5334	0.3997	0.4896	0.5572	0.5916	0.5199	0.3977	0.5882	0.5987	0.5609	0.3617	0.5474	0.3692	0.504	0.2968	0.2191	0.278	0.3051	0.2838
Putrescine	0	0	0	0	0	0.5386	0.4973	0.4567	0.6182	0.4811	0	0	0	0	0	0.0875	0.1048	0.0645	0.0859	0.0772
Pyroglutamate	0.8667	1.1104	1.0861	0.8954	1.1983	1.221	1.0777	0.8444	0.8877	1.4084	1.2771	1.3346	1.4522	1.6102	1.5408	0.6274	0.7796	0.7815	0.6744	0.5824
Serine	1.0162	0.7839	0.8519	0.9071	0.9178	0.6025	0.6836	0.5443	0.7341	0.626	0.4867	0.3801	0.2536	0.1487	0.1609	0.1225	0.1242	0.1182	0.142	0.1316
Taurine	0	0	0	0	0	0.2478	0.3055	0.158	0.2426	0.2883	0	0	0	0	0	0	0	0	0	0
Threonine	0.5602	0.8404	1.0031	0.8889	0.6517	0.5409	0.5003	0.4294	0.5377	0.5124	0.4166	0.3246	0.2725	0.1982	0.2821	0.1203	0.1185	0.1129	0.1191	0.1289
Trehalose	17.8595	20.6808	18.3632	19.9543	22.1553	13.2166	12.2714	10.8925	14.1502	11.198	7.4473	6.4249	6.0727	5.0262	6.3767	4.3833	4.9429	4.5124	4.5157	4.5105
Trigonelline	0	0	0	0	0	0.0287	0.0253	0.0177	0.022	0.0292	0	0	0	0	0	0	0	0	0	0
Trimethylamine	0.0375	0.0351	0.034	0.0427	0.0526	0.0032	0.0032	0.0024	0.0034	0.0035	0.0742	0.0835	0.1139	0.107	0.1016	0.0105	0.0086	0.0101	0.0101	0.0107
Trimethylamine N-oxide	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.029	0.0273	0.0297	0.0298	0.0257
Tryptophan	0	0	0	0	0	0.0106	0.011	0.0107	0.0116	0.0106	0	0	0	0	0	0.0126	0.0147	0.0092	0.0085	0.0101
Tyrosine	0.3533	0.3877	0.4326	0.4602	0.3808	0.4387	0.3822	0.2935	0.346	0.4533	0.1936	0.1848	0.1947	0.1781	0.2159	0.1269	0.1443	0.1307	0.1173	0.1243
UDP-N-Acetylglucosamine	0.0824	0.1048	0.0973	0.1221	0.105	0.0755	0.0633	0.0463	0.0497	0.0684	0.0145	0.0151	0.0193	0.0138	0.0178	0.0093	0.0102	0.0125	0.0119	0.0122
Uridine	0	0	0	0	0	0.0787	0.0859	0.077	0.1222	0.0579	0	0	0	0	0	0.0665	0.069	0.0695	0.0648	0.0608
Valine	0.581	0.554	0.6331	0.6895	0.7168	0.494	0.4879	0.3992	0.4935	0.5045	0.2766	0.2252	0.2166	0.1871	0.2411	0.1528	0.1299	0.1397	0.1521	0.1683
Xylose	0.3746	0.6459	0.7821	0.6049	0.752	0.0002	0.0003	0.0011	0.0007	0.0005	2.2064	2.1033	4.1472	3.6992	2.9457	0.0284	0.0301	0.0352	0.0281	0.034
pi-Methylhistidine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.1665	0.1528	0.1612	0.2015	0.2241
NMR_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	PubChem ID	KEGG ID
1-Methylnicotinamide	457	C02918
2-Aminobutyrate	80283	C02356
3-Phenyllactate	3848	C05607
4-Aminobutyrate	119	C00334
Acetate	176	C00033
Adenosine	60961	C00212
Alanine	5950	C00041
Arginine	6322	C00062
Asparagine	6267	C00152
Aspartate	5960	C00049
Betaine	248	C00719
Choline	305	C00114
Ethanolamine	700	C00189
Formate	284	C00058
Fructose	439163	C00095
Fumarate	723	C00122
Glucose	5793	C00031
Glutamate	33032	C00025
Glutamine	5961	C00064
Glycerol	753	C00116
Glycine	750	C00037
Guanosine	6802	C00387
Hypoxanthine	790	C00262
Inosine	6021	C00294
Isoleucine	6306	C00407
Lactate	107689	C00186
Leucine	6106	C00123
Lysine	5962	C00047
Mannitol	6251	C00392
Methanol	887	C00132
Nicotinate	938	C00253
Nicotinurate	68499	C05380
O-Phosphocholine	1014	C00588
Ornithine	6262	C00077
Phenylalanine	6140	C00079
pi-Methylhistidine	64969	C01152
Proline	145742	C00148
Putrescine	1045	C00134
Pyroglutamate	7405	C01879
Serine	5951	C00065
Taurine	1123	C00245
Threonine	6288	C00188
Trehalose	7427	C01083
Trigonelline	5571	C01004
Trimethylamine	1146	C00565
Trimethylamine N-oxide	1145	C01104
Tryptophan	6305	C00078
Tyrosine	6057	C00082
UDP-N-Acetylglucosamine	445675	C00043
Uridine	6029	C00299
Valine	6287	C00183
Xylose	135191	C00181
METABOLITES_END
#END