#METABOLOMICS WORKBENCH Jianzhi.Hu@pnnl.gov_20161031_162624 DATATRACK_ID:770 STUDY_ID:ST000500 ANALYSIS_ID:AN000769 PROJECT_ID:PR000378
VERSION             	1
CREATED_ON             	October 31, 2016, 4:41 pm
#PROJECT
PR:PROJECT_TITLE                 	Metabolomics Analysis of Kidney from C57BL/6 Mouse Exposed to Ionizing Radiation
PR:PROJECT_SUMMARY               	NMR based Metabolomics Analysis of Kidney from C57BL/6 Mouse Exposed to Ionizing
PR:PROJECT_SUMMARY               	Radiation
PR:INSTITUTE                     	Pacific Northwest National Laboratory
PR:DEPARTMENT                    	Fundamental & Computational Sciences
PR:LAST_NAME                     	Hu
PR:FIRST_NAME                    	Jian Zhi
PR:ADDRESS                       	3335 Innovation Blvd, Richland, Washington, 99354, USA
PR:EMAIL                         	Jianzhi.Hu@pnnl.gov
PR:PHONE                         	(509)371-6544
#STUDY
ST:STUDY_TITLE                   	Metabolomics Analysis of Kidney from C57BL/6 Mouse Exposed to Ionizing Radiation
ST:STUDY_TYPE                    	Tissue Extracts Comparison
ST:STUDY_SUMMARY                 	Tissue extracts from ionizing readiation exposed mouse kidney and controls were
ST:STUDY_SUMMARY                 	compared via NMR based metabolomic analysis
ST:INSTITUTE                     	Pacific Northwest National Laboratory
ST:LAST_NAME                     	Hu
ST:FIRST_NAME                    	Jian Zhi
ST:ADDRESS                       	3335 Innovation Blvd, Richland, Washington, 99354, USA
ST:EMAIL                         	Jianzhi.Hu@pnnl.gov
ST:PHONE                         	(509)371-6544
#SUBJECT
SU:SUBJECT_TYPE                  	Animal
SU:SUBJECT_SPECIES               	Mus musculus
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	G041	days post to radiation:4 | radiation dose:- | radiation source:sham	
SUBJECT_SAMPLE_FACTORS           	-	G042	days post to radiation:4 | radiation dose:- | radiation source:sham	
SUBJECT_SAMPLE_FACTORS           	-	G043	days post to radiation:4 | radiation dose:- | radiation source:sham	
SUBJECT_SAMPLE_FACTORS           	-	G044	days post to radiation:4 | radiation dose:- | radiation source:sham	
SUBJECT_SAMPLE_FACTORS           	-	G341	days post to radiation:4 | radiation dose:3.0 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	G342	days post to radiation:4 | radiation dose:3.0 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	G343	days post to radiation:4 | radiation dose:3.0 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	G344	days post to radiation:4 | radiation dose:3.0 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	G345	days post to radiation:4 | radiation dose:3.0 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	G741	days post to radiation:4 | radiation dose:7.8 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	G742	days post to radiation:4 | radiation dose:7.8 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	G743	days post to radiation:4 | radiation dose:7.8 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	G744	days post to radiation:4 | radiation dose:7.8 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	G011	days post to radiation:11 | radiation dose:- | radiation source:sham	
SUBJECT_SAMPLE_FACTORS           	-	G012	days post to radiation:11 | radiation dose:- | radiation source:sham	
SUBJECT_SAMPLE_FACTORS           	-	G013	days post to radiation:11 | radiation dose:- | radiation source:sham	
SUBJECT_SAMPLE_FACTORS           	-	G014	days post to radiation:11 | radiation dose:- | radiation source:sham	
SUBJECT_SAMPLE_FACTORS           	-	G311	days post to radiation:11 | radiation dose:3.0 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	G312	days post to radiation:11 | radiation dose:3.0 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	G313	days post to radiation:11 | radiation dose:3.0 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	G314	days post to radiation:11 | radiation dose:3.0 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	G315	days post to radiation:11 | radiation dose:3.0 | radiation source:gamma	
SUBJECT_SAMPLE_FACTORS           	-	P311	days post to radiation:11 | radiation dose:3.0 | radiation source:proton	
SUBJECT_SAMPLE_FACTORS           	-	P312	days post to radiation:11 | radiation dose:3.0 | radiation source:proton	
SUBJECT_SAMPLE_FACTORS           	-	P313	days post to radiation:11 | radiation dose:3.0 | radiation source:proton	
SUBJECT_SAMPLE_FACTORS           	-	P314	days post to radiation:11 | radiation dose:3.0 | radiation source:proton	
SUBJECT_SAMPLE_FACTORS           	-	P315	days post to radiation:11 | radiation dose:3.0 | radiation source:proton	
#COLLECTION
CO:COLLECTION_SUMMARY            	Kidneys were dissected and snap-frozen at -80°C before NMR spectroscopy and
CO:COLLECTION_SUMMARY            	morphology analysis.
#TREATMENT
TR:TREATMENT_SUMMARY             	A total of 27 seven-week-old C57BL/6 female mice randomly into 6 groups, and
TR:TREATMENT_SUMMARY             	then whole body being exposed to either gamma or proton radiation. The
TR:TREATMENT_SUMMARY             	individually housed animals were fed a standard diet and maintained in an
TR:TREATMENT_SUMMARY             	environment controlled facility with an ambient temperature of 22-25°C and 45%
TR:TREATMENT_SUMMARY             	relative humidity on 12 h light-dark cycle. Mice were exposed to whole body
TR:TREATMENT_SUMMARY             	gamma radiation using a high-activity source (1250 keV 60Co) with the linear
TR:TREATMENT_SUMMARY             	energy transfer (LET) associated with these fields in the range of 0.2-2
TR:TREATMENT_SUMMARY             	keV/μm. The mice were isolated in the corner of their polymer cages and placed
TR:TREATMENT_SUMMARY             	a minimum of 100 cm from the collimated 6000 Ci (222 TBq) 60Co source, and then
TR:TREATMENT_SUMMARY             	irradiation to the proposed dosage, respectively. The result of absorbed dose
TR:TREATMENT_SUMMARY             	rate at a depth of approximately 600 mg/cm2 were ~0.83 Gy/min relative to
TR:TREATMENT_SUMMARY             	tissue. After irradiation the isolation barrier was removed and mice were
TR:TREATMENT_SUMMARY             	transferred to Animal Facility.Mice placed into aerated polystyrene boxes
TR:TREATMENT_SUMMARY             	immediately before exposure to the entrance region of proton at the BNL
TR:TREATMENT_SUMMARY             	Alternating Gradient Synchrotron (AGS) (1055 MeV/nucleon at the target, with a
TR:TREATMENT_SUMMARY             	track-averaged LET =148.2 keV/μm at target). Doses of 0 and 3.0 Gy were
TR:TREATMENT_SUMMARY             	delivered to a maximum of four mice at ~0.83 Gy/min in a single fraction. All
TR:TREATMENT_SUMMARY             	procedures (i.e., placement in aerated boxes and subsequent tissue harvesting)
TR:TREATMENT_SUMMARY             	for the control mice were identical to those of irradiated animals, except that
TR:TREATMENT_SUMMARY             	they received no radiation.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Step 1: After randomization of the samples, every preweighted intact frozen
SP:SAMPLEPREP_SUMMARY            	kidney tissue was homogenized by a Tissue Tearsor in ice-cold after adding 4 ml
SP:SAMPLEPREP_SUMMARY            	MeOH and 0.85 ml deionized H2O per gram of liver tissue, followed by vortexing
SP:SAMPLEPREP_SUMMARY            	the mixture and then 2 ml chloroform per gram of tissue was added and vortexed
SP:SAMPLEPREP_SUMMARY            	again. This process took 6 minutes and kept exactly the same for each sample.
SP:SAMPLEPREP_SUMMARY            	Step 2: 2 ml chloroform and 2 ml deionized H2O per gram of tissue were added in
SP:SAMPLEPREP_SUMMARY            	the mixture then vortexed again, followed by transferring the different layers
SP:SAMPLEPREP_SUMMARY            	into glass vials separately with syringes after the mixture (in ice bath)
SP:SAMPLEPREP_SUMMARY            	centrifuged. Finally, the solvents of hydrophilic metabolites were removed by
SP:SAMPLEPREP_SUMMARY            	employing lyophilizer and then stored at -80°C freezer before NMR spectral
SP:SAMPLEPREP_SUMMARY            	measurements.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	-
CH:INSTRUMENT_NAME               	-
CH:COLUMN_NAME                   	-
#ANALYSIS
AN:ANALYSIS_TYPE                 	NMR
#NMR
NM:INSTRUMENT_NAME               	Varian INOVA 800
NM:INSTRUMENT_TYPE               	FT-NMR
NM:NMR_EXPERIMENT_TYPE           	1D-1H
NM:SPECTROMETER_FREQUENCY        	800MHz
#NMR_METABOLITE_DATA
NMR_METABOLITE_DATA:UNITS        	µM/mg
NMR_METABOLITE_DATA_START
metabolite_name	G041	G042	G043	G044	G341	G342	G343	G344	G345	G741	G742	G743	G744	G011	G012	G013	G014	G311	G312	G313	G314	G315	P311	P312	P313	P314	P315
1,3-Diaminopropane	0.144	0.148	0.143	0.146	0.268	0.265	0.274	0.311	0.314	0.317	0.297	0.283	0.280	0.150	0.151	0.153	0.161	0.261	0.259	0.258	0.256	0.266	0.359	0.223	0.363	0.372	0.391
2-Aminobutyrate	0.272	0.278	0.255	0.259	0.194	0.221	0.201	0.226	0.238	0.201	0.182	0.175	0.173	0.280	0.289	0.283	0.280	0.232	0.227	0.227	0.213	0.213	0.189	0.205	0.190	0.198	0.212
2-Hydroxyvalerate	0.261	0.255	0.279	0.283	0.259	0.286	0.258	0.303	0.320	0.323	0.303	0.302	0.297	0.330	0.310	0.314	0.311	0.282	0.279	0.291	0.281	0.292	0.285	0.299	0.287	0.294	0.302
2-Oxobutyrate	0.072	0.086	0.073	0.081	0.101	0.088	0.100	0.088	0.092	0.089	0.077	0.072	0.082	0.072	0.081	0.078	0.072	0.096	0.080	0.114	0.094	0.080	0.058	0.053	0.061	0.058	0.054
3-Hydromuconate	0.077	0.073	0.076	0.067	0.068	0.083	0.070	0.076	0.080	0.081	0.076	0.099	0.079	0.066	0.071	0.071	0.066	0.067	0.071	0.077	0.066	0.065	0.061	0.070	0.065	0.069	0.055
3-Hydroxybutyrate	1.323	1.482	1.450	1.308	0.995	1.141	1.009	1.074	1.172	0.325	0.315	0.296	0.324	1.399	1.295	1.297	1.348	0.765	0.762	1.095	1.004	0.793	0.261	0.216	0.238	0.244	0.242
ADP	0.211	0.214	0.199	0.201	0.196	0.200	0.232	0.232	0.231	0.443	0.258	0.309	0.260	0.199	0.218	0.195	0.208	0.177	0.189	0.182	0.215	0.202	0.328	0.392	0.340	0.392	0.341
AMP	0.749	0.856	0.880	0.909	0.788	0.809	0.820	0.755	0.737	0.518	0.506	0.536	0.577	0.852	0.737	0.818	0.824	0.749	0.747	0.829	0.697	0.849	0.750	0.651	0.703	0.675	0.604
ATP	0.312	0.304	0.312	0.306	0.263	0.264	0.276	0.310	0.332	0.324	0.321	0.309	0.292	0.419	0.409	0.431	0.421	0.319	0.306	0.314	0.306	0.336	0.362	0.365	0.382	0.366	0.332
Adenosine	0.317	0.314	0.318	0.346	0.242	0.303	0.246	0.212	0.222	0.121	0.104	0.117	0.102	0.442	0.441	0.456	0.461	0.360	0.347	0.402	0.402	0.385	0.454	0.507	0.530	0.527	0.448
Alanine	0.897	1.156	1.067	1.003	1.114	1.265	1.400	1.358	1.360	2.011	2.053	1.716	1.702	1.199	1.030	1.210	1.228	1.107	1.336	1.104	1.324	1.308	1.524	1.768	1.665	1.707	1.793
Allantoin	0.152	0.158	0.159	0.143	0.146	0.171	0.147	0.161	0.169	0.201	0.207	0.192	0.182	0.151	0.139	0.157	0.142	0.150	0.145	0.145	0.139	0.148	0.182	0.197	0.183	0.150	0.170
Arginine	0.488	0.491	0.447	0.451	0.427	0.524	0.547	0.480	0.436	0.440	0.459	0.493	0.471	0.485	0.445	0.497	0.457	0.831	0.771	0.839	0.878	0.751	0.580	0.597	0.682	0.729	0.733
Ascorbate	2.012	2.113	1.997	1.952	1.646	1.606	1.525	1.668	1.749	1.600	1.273	1.599	1.292	2.157	1.981	1.992	1.930	1.799	1.748	1.744	1.796	1.804	1.648	1.786	1.660	1.713	1.798
Aspartate	1.877	2.371	2.150	1.969	1.532	1.613	1.428	1.506	1.981	5.025	5.231	5.007	5.015	2.295	1.805	2.365	1.855	1.469	1.824	1.711	1.860	1.465	1.761	3.013	2.844	2.881	2.849
Carnitine	0.963	0.946	0.908	0.894	0.811	1.120	1.214	1.227	1.048	1.056	1.292	1.200	0.938	0.973	0.974	0.998	1.124	1.425	1.106	1.199	1.424	1.325	1.424	1.396	1.145	1.547	1.425
Choline	0.154	0.149	0.149	0.159	0.161	0.186	0.136	0.149	0.133	0.129	0.121	0.141	0.137	0.152	0.168	0.182	0.198	0.202	0.202	0.214	0.211	0.210	0.256	0.187	0.174	0.183	0.192
Citrate	0.296	0.303	0.283	0.295	0.282	0.271	0.278	0.304	0.319	0.423	0.397	0.401	0.420	0.293	0.283	0.284	0.306	0.313	0.292	0.292	0.302	0.316	0.411	0.462	0.444	0.456	0.364
Creatine	1.213	1.348	1.345	1.234	0.975	1.088	1.119	1.071	0.983	0.727	0.652	0.699	0.650	1.167	1.190	1.147	1.300	0.995	1.134	1.089	1.058	1.048	0.667	0.782	0.727	0.835	0.856
Creatine phosphate	0.318	0.321	0.320	0.332	0.393	0.403	0.405	0.410	0.399	0.434	0.487	0.474	0.421	0.316	0.333	0.320	0.332	0.452	0.468	0.467	0.480	0.484	0.251	0.391	0.363	0.372	0.391
Creatinine	0.108	0.100	0.110	0.113	0.107	0.125	0.109	0.113	0.119	0.120	0.112	0.104	0.115	0.107	0.123	0.123	0.123	0.193	0.191	0.190	0.203	0.205	0.148	0.160	0.149	0.153	0.161
Ethanolamine	0.452	0.413	0.452	0.407	0.442	0.510	0.438	0.479	0.440	0.376	0.352	0.236	0.242	0.444	0.511	0.503	0.521	0.527	0.481	0.405	0.422	0.550	0.623	0.649	0.580	0.452	0.454
Fumarate	0.019	0.017	0.018	0.021	0.025	0.015	0.017	0.015	0.027	0.016	0.010	0.011	0.010	0.020	0.014	0.013	0.013	0.022	0.013	0.013	0.023	0.013	0.017	0.012	0.009	0.011	0.009
GTP	0.021	0.026	0.022	0.021	0.020	0.023	0.027	0.030	0.031	0.028	0.033	0.022	0.023	0.021	0.027	0.023	0.024	0.022	0.026	0.021	0.029	0.032	0.038	0.031	0.029	0.030	0.031
Glucose	1.666	1.732	1.596	1.851	1.030	1.124	1.514	1.350	1.322	1.059	1.199	0.993	0.803	1.999	1.510	1.621	1.937	1.972	1.807	1.790	1.996	2.055	2.233	1.974	1.607	1.574	2.365
Glucose-6-phosphate	2.416	2.402	2.265	2.498	1.839	2.055	2.505	2.739	2.106	1.432	1.814	1.783	1.392	3.374	3.218	2.987	2.522	3.293	3.845	3.300	3.912	3.804	3.303	3.256	3.135	3.166	2.232
Glutamate	5.097	5.332	5.500	5.516	5.556	6.026	6.445	6.567	5.527	7.267	6.974	6.891	6.629	5.417	5.123	6.074	6.158	4.514	4.386	5.257	4.999	5.610	5.619	6.546	5.592	5.488	6.505
Glutamine	1.318	1.192	1.112	1.140	1.217	1.388	1.208	1.321	1.365	1.633	1.532	1.547	1.555	1.379	1.431	1.423	1.305	1.485	1.467	1.478	1.391	1.500	1.284	1.391	1.293	1.238	1.300
Glutarate	0.198	0.206	0.202	0.203	0.273	0.300	0.300	0.298	0.295	0.791	0.949	0.753	0.811	0.224	0.225	0.219	0.213	0.238	0.216	0.394	0.281	0.266	0.258	0.258	0.324	0.291	0.306
Glutathione	1.013	1.074	1.000	1.015	0.699	0.672	1.000	0.829	1.017	1.319	1.284	1.192	1.210	0.999	0.952	1.166	1.237	1.092	1.111	1.205	0.911	0.989	1.270	1.349	1.326	1.255	0.919
Glycine	2.542	2.320	2.463	2.918	2.888	3.151	2.848	3.226	2.830	3.410	3.377	3.137	2.975	2.907	2.690	3.001	2.961	2.118	2.648	2.206	2.514	2.723	2.964	2.907	2.979	2.828	3.018
Glycolate	0.508	0.510	0.476	0.487	0.382	0.435	0.438	0.404	0.424	0.427	0.400	0.400	0.427	0.504	0.463	0.451	0.579	0.611	0.590	0.589	0.600	0.616	0.491	0.533	0.495	0.508	0.533
Histidine	0.061	0.073	0.065	0.054	0.058	0.055	0.059	0.056	0.058	0.061	0.051	0.072	0.050	0.063	0.052	0.062	0.070	0.068	0.052	0.056	0.069	0.060	0.081	0.078	0.094	0.076	0.073
Homoserine	2.878	2.943	2.805	3.039	1.965	2.293	2.286	2.127	2.274	2.292	2.150	1.997	1.985	3.064	3.108	3.148	3.018	3.845	3.390	3.790	3.459	3.692	3.554	3.983	4.216	4.370	3.865
Hypoxanthine	0.160	0.160	0.160	0.196	0.260	0.239	0.229	0.251	0.220	0.229	0.174	0.162	0.161	0.150	0.163	0.161	0.165	0.158	0.137	0.136	0.145	0.147	0.292	0.278	0.259	0.227	0.249
IMP	0.300	0.273	0.298	0.281	0.210	0.233	0.230	0.254	0.265	0.203	0.204	0.204	0.199	0.314	0.310	0.331	0.331	0.265	0.274	0.310	0.277	0.302	0.285	0.255	0.329	0.254	0.250
Isobutyrate	0.193	0.201	0.190	0.183	0.222	0.214	0.246	0.226	0.217	0.235	0.254	0.236	0.211	0.188	0.179	0.174	0.173	0.170	0.171	0.182	0.181	0.183	0.214	0.204	0.209	0.182	0.191
Isoleucine	0.181	0.155	0.171	0.175	0.197	0.201	0.213	0.207	0.160	0.231	0.265	0.268	0.229	0.154	0.150	0.147	0.143	0.180	0.190	0.209	0.206	0.199	0.183	0.191	0.192	0.197	0.207
Lactate	6.719	7.530	7.124	7.285	8.427	8.439	9.026	9.035	8.686	8.862	9.031	7.508	7.778	6.659	6.451	7.054	7.149	6.878	7.335	6.818	8.699	8.407	8.238	8.855	8.282	9.289	9.301
Leucine	0.456	0.442	0.485	0.411	0.428	0.482	0.568	0.518	0.459	0.499	0.483	0.432	0.428	0.485	0.408	0.431	0.418	0.378	0.371	0.460	0.434	0.428	0.455	0.415	0.472	0.404	0.413
Lysine	0.418	0.358	0.441	0.400	0.389	0.425	0.445	0.443	0.373	0.487	0.502	0.427	0.429	0.433	0.435	0.403	0.384	0.342	0.404	0.354	0.346	0.419	0.469	0.453	0.393	0.408	0.457
Mannitol	1.024	0.827	0.842	1.127	1.064	1.099	0.932	1.020	1.148	1.265	1.123	1.192	1.119	0.909	0.842	0.820	1.108	0.868	0.881	0.879	0.904	0.896	0.740	0.802	0.746	0.765	0.803
Mannose	0.037	0.035	0.032	0.033	0.036	0.040	0.034	0.035	0.036	0.035	0.033	0.031	0.036	0.037	0.034	0.033	0.035	0.031	0.035	0.039	0.042	0.042	0.033	0.036	0.033	0.034	0.036
NAD+	0.875	0.806	0.852	0.771	0.773	0.741	0.787	1.240	1.237	0.953	1.233	1.046	1.170	0.809	0.799	0.885	0.798	0.780	0.801	0.852	0.829	0.778	0.689	0.628	0.675	0.641	0.685
NADH	0.096	0.095	0.091	0.112	0.115	0.129	0.122	0.122	0.145	0.143	0.103	0.140	0.116	0.090	0.117	0.118	0.111	0.130	0.124	0.141	0.145	0.143	0.202	0.195	0.228	0.219	0.238
NADP+	0.111	0.115	0.123	0.130	0.125	0.142	0.156	0.155	0.161	0.162	0.155	0.141	0.136	0.138	0.130	0.128	0.140	0.144	0.168	0.154	0.175	0.185	0.176	0.146	0.169	0.149	0.176
NADPH	0.075	0.115	0.091	0.105	0.149	0.156	0.151	0.165	0.174	0.095	0.096	0.108	0.093	0.090	0.085	0.089	0.110	0.100	0.102	0.114	0.100	0.100	0.084	0.097	0.090	0.092	0.085
Niacinamide	0.044	0.056	0.045	0.038	0.061	0.056	0.054	0.055	0.068	0.046	0.047	0.032	0.027	0.052	0.030	0.048	0.038	0.038	0.030	0.035	0.045	0.032	0.046	0.030	0.035	0.025	0.036
Nicotinic acid adenine dinucleotide	0.034	0.043	0.035	0.038	0.040	0.038	0.033	0.039	0.031	0.046	0.033	0.031	0.029	0.043	0.033	0.038	0.032	0.024	0.024	0.028	0.030	0.035	0.034	0.036	0.034	0.032	0.045
O-Phosphocholine	0.741	0.801	0.923	0.827	1.401	1.359	1.547	1.559	1.194	0.722	0.706	0.625	0.650	0.736	0.734	0.750	0.817	0.808	0.734	0.701	0.749	0.831	0.950	0.665	0.743	0.676	0.922
O-Phosphoethanolamine	2.749	2.866	2.674	2.784	2.979	2.886	3.021	2.949	2.783	2.872	2.854	3.025	2.816	2.769	2.722	2.728	2.698	2.716	3.323	2.736	2.920	3.219	2.305	2.498	2.356	2.417	2.538
Oxypurinol	0.380	0.399	0.413	0.435	0.472	0.469	0.469	0.474	0.462	0.345	0.326	0.303	0.348	0.377	0.346	0.412	0.348	0.379	0.343	0.355	0.382	0.386	0.299	0.324	0.301	0.284	0.295
Phenylalanine	0.095	0.106	0.110	0.089	0.102	0.111	0.117	0.118	0.104	0.133	0.125	0.116	0.099	0.098	0.094	0.092	0.099	0.097	0.092	0.092	0.106	0.097	0.091	0.113	0.096	0.090	0.100
S-Adenosylhomocysteine	0.101	0.082	0.102	0.102	0.389	0.449	0.341	0.485	0.456	0.444	0.471	0.418	0.405	0.101	0.092	0.090	0.095	0.084	0.097	0.096	0.103	0.104	0.080	0.087	0.081	0.083	0.087
Serine	1.817	1.823	1.826	1.846	2.575	2.653	2.454	2.891	3.008	2.963	3.075	2.941	2.356	1.804	1.786	1.767	1.702	1.744	1.757	1.753	1.871	1.889	1.463	1.585	1.473	1.511	1.600
Succinate	1.759	1.922	1.823	2.019	2.000	2.027	2.350	2.343	2.198	2.198	1.874	1.802	1.750	1.816	1.744	1.796	1.924	2.008	1.854	1.708	1.921	1.951	1.713	1.634	1.518	1.861	1.566
Taurine	13.997	12.936	13.404	12.917	12.321	14.217	12.750	12.227	14.617	12.822	12.026	11.234	10.896	13.897	13.180	13.473	13.463	12.937	13.797	13.710	13.883	13.004	14.822	11.696	13.088	11.368	12.898
Theophylline	0.055	0.049	0.056	0.068	0.056	0.060	0.085	0.083	0.066	0.067	0.063	0.068	0.059	0.062	0.057	0.055	0.053	0.047	0.054	0.054	0.064	0.063	0.067	0.073	0.090	0.075	0.078
Threonine	1.438	1.499	1.615	1.535	1.745	1.566	1.695	1.704	1.873	1.980	1.860	1.891	1.813	1.598	1.744	1.570	1.624	1.800	1.845	1.777	1.897	1.915	2.348	2.335	2.016	2.068	2.242
Thymidine	0.028	0.030	0.047	0.031	0.052	0.062	0.053	0.047	0.059	0.044	0.062	0.052	0.056	0.029	0.038	0.049	0.031	0.046	0.039	0.038	0.039	0.037	0.047	0.043	0.039	0.039	0.040
Tryptophan	0.057	0.065	0.068	0.054	0.061	0.063	0.066	0.072	0.066	0.069	0.067	0.069	0.054	0.062	0.057	0.058	0.060	0.058	0.061	0.058	0.055	0.049	0.059	0.063	0.058	0.055	0.044
Tyrosine	0.074	0.074	0.078	0.076	0.128	0.120	0.135	0.149	0.133	0.113	0.112	0.128	0.103	0.073	0.066	0.074	0.073	0.119	0.078	0.083	0.088	0.103	0.102	0.115	0.122	0.124	0.115
UDP-N-Acetylglucosamine	0.137	0.136	0.123	0.122	0.099	0.111	0.124	0.106	0.101	0.107	0.096	0.102	0.098	0.146	0.141	0.142	0.146	0.144	0.141	0.146	0.154	0.140	0.163	0.144	0.154	0.140	0.123
UDP-galactose	0.111	0.117	0.108	0.109	0.092	0.109	0.126	0.122	0.112	0.107	0.106	0.131	0.125	0.109	0.125	0.123	0.116	0.091	0.098	0.114	0.112	0.088	0.081	0.094	0.114	0.108	0.157
UDP-glucose	0.223	0.191	0.193	0.202	0.147	0.162	0.182	0.169	0.192	0.219	0.241	0.253	0.222	0.192	0.225	0.221	0.221	0.201	0.199	0.215	0.223	0.213	0.218	0.217	0.259	0.213	0.243
UDP-glucuronate	0.129	0.146	0.132	0.126	0.122	0.134	0.123	0.128	0.126	0.102	0.113	0.108	0.092	0.129	0.150	0.147	0.151	0.123	0.146	0.122	0.146	0.145	0.131	0.117	0.117	0.123	0.121
UMP	0.218	0.195	0.202	0.199	0.145	0.144	0.140	0.141	0.141	0.131	0.111	0.124	0.120	0.216	0.203	0.200	0.193	0.170	0.160	0.199	0.196	0.187	0.141	0.139	0.129	0.117	0.121
Uracil	0.087	0.090	0.092	0.095	0.112	0.103	0.113	0.123	0.095	0.088	0.076	0.078	0.073	0.071	0.068	0.073	0.091	0.067	0.062	0.064	0.059	0.073	0.091	0.084	0.087	0.093	0.103
Uridine	0.149	0.148	0.160	0.147	0.167	0.167	0.178	0.202	0.185	0.199	0.219	0.212	0.184	0.142	0.145	0.147	0.140	0.125	0.128	0.118	0.137	0.152	0.165	0.144	0.143	0.166	0.157
Valine	0.217	0.221	0.225	0.212	0.241	0.253	0.299	0.264	0.298	0.226	0.212	0.213	0.200	0.215	0.220	0.215	0.205	0.203	0.201	0.207	0.201	0.203	0.242	0.214	0.224	0.174	0.183
myo-Inositol	7.560	7.886	7.794	7.688	8.815	8.145	8.370	8.225	8.168	8.706	8.845	7.110	7.194	7.567	7.001	7.209	7.490	7.029	7.806	7.261	6.976	7.116	9.343	7.409	8.870	7.798	7.395
sn-Glycero-3-phosphocholine	9.790	10.045	10.045	10.337	9.996	9.017	9.962	9.159	9.333	10.194	10.386	8.383	7.886	10.185	10.132	10.565	10.812	8.983	10.205	9.587	10.450	10.711	10.763	10.065	10.296	9.306	12.147
β-Alanine	0.327	0.328	0.306	0.314	0.409	0.438	0.478	0.507	0.502	0.672	0.630	0.871	0.746	0.335	0.320	0.315	0.326	0.249	0.228	0.237	0.253	0.234	0.181	0.203	0.188	0.193	0.203
π-Methylhistidine	0.050	0.050	0.060	0.061	0.061	0.037	0.075	0.095	0.086	0.074	0.081	0.072	0.077	0.059	0.064	0.062	0.066	0.045	0.061	0.062	0.075	0.074	0.072	0.078	0.080	0.082	0.079
τ-Methylhistidine	0.053	0.057	0.059	0.061	0.044	0.057	0.089	0.059	0.083	0.102	0.084	0.129	0.060	0.067	0.049	0.063	0.068	0.031	0.031	0.057	0.065	0.035	0.024	0.031	0.045	0.038	0.023
NMR_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	PubChem ID	KEGG ID
1,3-Diaminopropane	428	C00986
2-Aminobutyrate	5493	C02356
2-Hydroxyvalerate	98009
2-Oxobutyrate	51	C00026
3-Hydromuconate	107550
3-Hydroxybutyrate	441	C01089
ADP	6022	C00008
AMP	6083	C00020
ATP	5957	C00002
Adenosine	60961	C00212
Alanine	5950	C00041
Allantoin	204	C01551
Arginine	6322	C00062
Ascorbate	5785	C00072
Aspartate	5960	C00049
Carnitine	10917	C00318
Choline	305	C00114
Citrate	311	C00158
Creatine	586	C00300
Creatine phosphate	587	C02305
Creatinine	588	C00791
Ethanolamine	700	C00189
Fumarate	284	C00058
GTP	6830	C00044
Glucose	5793	C00031
Glucose-6-phosphate	5958	C00092
Glutamate	33032	C00025
Glutamine	5961	C00064
Glutarate	3772	C00489
Glutathione	124886	C00051
Glycine	750	C00037
Glycolate	757	C00160
Histidine	6274	C00135
Homoserine	3561	C00263
Hypoxanthine	790	C00262
IMP	8582	C00130
Isobutyrate	6590	C02632
Isoleucine	6306	C00407
Lactate	107689	C00186
Leucine	6106	C00123
Lysine	5962	C00047
Mannitol	6251	C00392
Mannose	18950	C00159
NAD+	5893	C00003
NADH	439153	C00004
NADP+	5886	C00006
NADPH	5884	C00005
Niacinamide	936	C00153
Nicotinic acid adenine dinucleotide	165490	C00857
O-Phosphocholine	1014	C00588
O-Phosphoethanolamine	1015	C00346
Oxypurinol	4644	C07599
Phenylalanine	6140	C00079
S-Adenosylhomocysteine	439155	C00021
Serine	5951	C00065
Succinate	1110	C00042
Taurine	1123	C00245
Theophylline	9340	C07130
Threonine	6288	C00188
Thymidine	5789	C00214
Tryptophan	6305	C00078
Tyrosine	3382	C00082
UDP-N-Acetylglucosamine	445675	C00043
UDP-galactose	18069	C00052
UDP-glucose	8629	C00029
UDP-glucuronate	17473	C00167
UMP	3405	C00105
Uracil	1174	C00106
Uridine	6029	C00299
Valine	6287	C00183
myo-Inositol	892	C00137
sn-Glycero-3-phosphocholine	439285	C00670
β-Alanine	239	C00099
π-Methylhistidine	4381	C01152
τ-Methylhistidine	92105	C01152
METABOLITES_END
#END