#METABOLOMICS WORKBENCH yujun_20240902_193042 DATATRACK_ID:5159 STUDY_ID:ST003481 ANALYSIS_ID:AN005716 PROJECT_ID:PR002138
VERSION             	1
CREATED_ON             	September 19, 2024, 9:25 pm
#PROJECT
PR:PROJECT_TITLE                 	Synbiotic galactooligosachaccharides and Lactobacillus reuteri on gut
PR:PROJECT_TITLE                 	inflammation
PR:PROJECT_SUMMARY               	Galactooligosaccharides (GOS) and Lactobacillus reuteri are well-known prebiotic
PR:PROJECT_SUMMARY               	and probiotic, respectively, with great benefits in microbial balance and
PR:PROJECT_SUMMARY               	intestinal barrier function. L. reuteri can utilize GOS as a carbon resource,
PR:PROJECT_SUMMARY               	providing the foundation for synbiotic development.It is important to identify
PR:PROJECT_SUMMARY               	the intestinal bacteria and metabolites regulated by the synbiotic and then the
PR:PROJECT_SUMMARY               	beneficial effects of identified intestinal bacteria and metabolites will be
PR:PROJECT_SUMMARY               	evaluated in animals with gut inflammation via cytokines detection and
PR:PROJECT_SUMMARY               	metabolomics.
PR:INSTITUTE                     	China Agricultrual University
PR:LAST_NAME                     	Wu
PR:FIRST_NAME                    	Yujun
PR:ADDRESS                       	Yumingyuan West Road, Beijing, Beijing, 100193, China
PR:EMAIL                         	yujun@cau.edu.cn
PR:PHONE                         	18801068572
#STUDY
ST:STUDY_TITLE                   	Therapeutic potential of galactooligosachaccharides and Lactobacillus reuteri
ST:STUDY_TITLE                   	supplementation on dextran sulfate sodium-induced gut inflammation
ST:STUDY_SUMMARY                 	Dextran sulfate sodium (DSS)-induced inflammatory bowel disease characterized by
ST:STUDY_SUMMARY                 	intestinal inflammation, barrier dysfunction, and dysbiosis, with limited
ST:STUDY_SUMMARY                 	treatment options available. This study systematically investigates the
ST:STUDY_SUMMARY                 	therapeutic potential of a synbiotic composed of galactooligosaccharides (GOS)
ST:STUDY_SUMMARY                 	and Limosilactobacillus reuteri in a murine model of colitis, revealing that GOS
ST:STUDY_SUMMARY                 	and L. reuteri synergistically protect against intestinal inflammation and
ST:STUDY_SUMMARY                 	barrier dysfunction by promoting the synthesis of pentadecanoic acid, an
ST:STUDY_SUMMARY                 	odd-chain fatty acid, from Bacteroides acidifaciens (B. acidifaciens).
ST:STUDY_SUMMARY                 	Intestinal segments and feces from DSS-treated mice were collected for cytokines
ST:STUDY_SUMMARY                 	detection and metabolomics. Notably, the synbiotic, B. acidifaciens, and
ST:STUDY_SUMMARY                 	pentadecanoic acid are each capable of suppressing intestinal inflammation and
ST:STUDY_SUMMARY                 	enhancing tight junction by inhibiting NF-κB activation. Furthermore, similar
ST:STUDY_SUMMARY                 	reduction in B. acidifaciens and pentadecanoic acid levels are also observed in
ST:STUDY_SUMMARY                 	the feces from both human ulcerative colitis (UC) patients and
ST:STUDY_SUMMARY                 	lipopolysaccharide-induced intestinal inflammation in pigs. Our findings
ST:STUDY_SUMMARY                 	elucidate the protective mechanism of the synbiotic and highlight its
ST:STUDY_SUMMARY                 	therapeutic potential, along with B. acidifaciens and pentadecanoic acid, for
ST:STUDY_SUMMARY                 	intestinal inflammatory disorders.
ST:INSTITUTE                     	China Agricultural University
ST:LAST_NAME                     	Wu
ST:FIRST_NAME                    	Yujun
ST:ADDRESS                       	Yumingyuan West Road
ST:EMAIL                         	yujun@cau.edu.cn
ST:PHONE                         	18801068572
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#FACTORS
#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           	-	A496	Groups:CON | Sample source:feces	RAW_FILE_NAME=A496
SUBJECT_SAMPLE_FACTORS           	-	A431	Groups:CON | Sample source:feces	RAW_FILE_NAME=A431
SUBJECT_SAMPLE_FACTORS           	-	A75	Groups:CON | Sample source:feces	RAW_FILE_NAME=A75
SUBJECT_SAMPLE_FACTORS           	-	A244	Groups:CON | Sample source:feces	RAW_FILE_NAME=A244
SUBJECT_SAMPLE_FACTORS           	-	A53	Groups:CON | Sample source:feces	RAW_FILE_NAME=A53
SUBJECT_SAMPLE_FACTORS           	-	A59	Groups:CON | Sample source:feces	RAW_FILE_NAME=A59
SUBJECT_SAMPLE_FACTORS           	-	A437	Groups:DSS | Sample source:feces	RAW_FILE_NAME=A437
SUBJECT_SAMPLE_FACTORS           	-	A215	Groups:DSS | Sample source:feces	RAW_FILE_NAME=A215
SUBJECT_SAMPLE_FACTORS           	-	A440	Groups:DSS | Sample source:feces	RAW_FILE_NAME=A440
SUBJECT_SAMPLE_FACTORS           	-	A433	Groups:DSS | Sample source:feces	RAW_FILE_NAME=A433
SUBJECT_SAMPLE_FACTORS           	-	A79	Groups:DSS | Sample source:feces	RAW_FILE_NAME=A79
SUBJECT_SAMPLE_FACTORS           	-	A500	Groups:DSS | Sample source:feces	RAW_FILE_NAME=A500
SUBJECT_SAMPLE_FACTORS           	-	A235	Groups:GL | Sample source:feces	RAW_FILE_NAME=A235
SUBJECT_SAMPLE_FACTORS           	-	A20	Groups:GL | Sample source:feces	RAW_FILE_NAME=A20
SUBJECT_SAMPLE_FACTORS           	-	A236	Groups:GL | Sample source:feces	RAW_FILE_NAME=A236
SUBJECT_SAMPLE_FACTORS           	-	A24	Groups:GL | Sample source:feces	RAW_FILE_NAME=A24
SUBJECT_SAMPLE_FACTORS           	-	A21	Groups:GL | Sample source:feces	RAW_FILE_NAME=A21
SUBJECT_SAMPLE_FACTORS           	-	A12	Groups:GL | Sample source:feces	RAW_FILE_NAME=A12
#COLLECTION
CO:COLLECTION_SUMMARY            	Feces from DSS-treat mice in CON, DSS, and GL group were collected.
CO:SAMPLE_TYPE                   	Feces
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	24 8-week male C57BL/6 mice were allocated into three groups: CON, DSS, and GL,
TR:TREATMENT_SUMMARY             	respectively treated with PBS, 3%DSS in water supplemented with/without GOS or
TR:TREATMENT_SUMMARY             	L.reuteri(CON = Treatment with PBS, DSS = Treatment with 3%DSS, GL = Treatment
TR:TREATMENT_SUMMARY             	with 3%DSS+GOS+L.reuteri). After one-week treatment, feces from mice were
TR:TREATMENT_SUMMARY             	collected for further metabolomics.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	5 mg feces were homogenized in 25 μL water, and the metabolites were extracted
SP:SAMPLEPREP_SUMMARY            	with 120 μL ice-cold methanol containing 306 internal standards. Following
SP:SAMPLEPREP_SUMMARY            	centrifugation at 18,000 × g for 20 min, 20 μL supernatant was derivatized
SP:SAMPLEPREP_SUMMARY            	with prepared derivative reagents on Eppendorf epMotion Workstation
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	ACQUITY UPLC BEH C18 1.7 µM VanGuard pre-column (2.1×5 mm) and ACQUITY UPLC
CH:CHROMATOGRAPHY_SUMMARY        	BEH C18 1.7 µM analytical column (2.1 × 100 mm)
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Waters Acquity
CH:COLUMN_NAME                   	Waters Acquity UPLC BEH C18 (100 x 2.1mm, 1.7um); Waters Acquity UPLC BEH C18
CH:COLUMN_NAME                   	Vanguard pre-column (5 x 2.1mm, 1.7um)
CH:SOLVENT_A                     	100% water; 0.1% formic acid
CH:SOLVENT_B                     	70% acetonitrile/30% Isopropanol
CH:FLOW_GRADIENT                 	0-1 min (5% B), 1-11min (5-78% B), 11-13.5 min (78-95% B), 13.5-14 min (95-100%
CH:FLOW_GRADIENT                 	B), 14-16 min (100% B)， 16-16.1 min (100-5% B)， 16.1-18 min (5% B)
CH:FLOW_RATE                     	0.40 mL/min
CH:COLUMN_TEMPERATURE            	40
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Waters Xevo-TQ-S
MS:INSTRUMENT_TYPE               	Triple quadrupole
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	MS settings: Capillary (Kv),1.5 (ESI+), 2.0 (ESI-); Source Temperature, 150℃;
MS:MS_COMMENTS                   	Desolvation Temperature, 550℃; Desolvation Gas Flow, 1000 L/Hr. The raw data
MS:MS_COMMENTS                   	files generated by UPLC-MS/MS were processed using the TMBQ software (v1.0,
MS:MS_COMMENTS                   	Metabo-Profile, Shanghai, China) to perform peak integration, calibration, and
MS:MS_COMMENTS                   	quantitation for each metabolite. The self-developed platform iMAP（v1.0,
MS:MS_COMMENTS                   	Metabo-Profile, Shanghai, China） was used for statistical analyses, including
MS:MS_COMMENTS                   	PCA, OPLS-DA, univariate analysis and pathway analysis.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	nmol/g feces
MS_METABOLITE_DATA_START
Samples	A496	A431	A75	A244	A53	A59	A437	A215	A440	A433	A79	A500	A235	A20	A236	A24	A21	A12
Factors	Groups:CON | Sample source:feces	Groups:CON | Sample source:feces	Groups:CON | Sample source:feces	Groups:CON | Sample source:feces	Groups:CON | Sample source:feces	Groups:CON | Sample source:feces	Groups:DSS | Sample source:feces	Groups:DSS | Sample source:feces	Groups:DSS | Sample source:feces	Groups:DSS | Sample source:feces	Groups:DSS | Sample source:feces	Groups:DSS | Sample source:feces	Groups:GL | Sample source:feces	Groups:GL | Sample source:feces	Groups:GL | Sample source:feces	Groups:GL | Sample source:feces	Groups:GL | Sample source:feces	Groups:GL | Sample source:feces
1-Methylhistidine	5.214	5.761	4.893	4.034	5.268	4.310	3.541	3.392	4.600	9.676	4.114	6.927	3.758	7.024	3.992	1.967	3.376	7.308
2,3-Diaminopropionic acid	1.345	2.530	2.032	2.719	1.506	2.090	2.798	1.166	1.092	1.778	0.815	2.035	1.448	1.405	4.310	1.258	0.922	1.286
4-Hydroxyproline	27.920	26.653	41.213	13.255	11.914	12.466	22.624	0.000	36.475	29.857	64.963	16.110	13.023	38.350	15.802	9.440	30.569	74.521
5-Aminolevulinic acid	160.975	152.948	61.077	449.793	31.383	349.186	566.617	325.894	79.373	67.623	99.220	15.393	96.856	296.694	108.617	115.118	137.279	327.381
Acetylglycine	63.933	57.329	29.705	143.880	0.000	91.526	223.674	90.899	47.844	40.968	65.650	11.694	23.828	0.000	42.235	32.072	0.000	0.000
Alanine	4246.098	4014.001	3083.919	6224.462	1791.719	7593.453	10113.801	4814.978	2067.382	1839.028	2188.087	1099.789	1870.792	6200.734	4159.097	4855.673	3971.758	3879.776
alpha-Aminobutyric acid	194.416	186.753	157.593	436.234	57.411	346.529	247.642	226.287	100.065	76.674	130.817	52.810	93.380	177.800	211.354	105.491	109.102	156.934
Aminocaproic acid	9.630	8.970	15.542	10.627	9.049	7.392	4.046	6.680	6.830	9.890	7.228	7.945	5.480	32.462	17.316	3.285	3.328	9.833
Arginine	819.662	920.596	258.298	240.190	494.475	212.670	4091.552	2106.967	963.954	988.696	582.998	803.849	728.879	439.125	161.364	94.353	97.922	119.452
Asparagine	84.107	78.730	53.040	79.278	34.523	63.908	798.608	109.075	66.635	48.044	55.695	44.350	54.081	94.227	53.190	38.041	34.029	30.930
Aspartic acid	2427.189	2130.806	2175.026	2311.780	1211.814	1758.910	4548.239	1565.066	858.168	1571.087	1098.255	1890.418	1241.191	6336.878	2624.046	1869.376	1674.150	1619.936
beta-Alanine	132.558	126.490	174.415	175.505	42.704	780.064	92.984	68.340	21.012	38.490	26.765	20.940	34.250	132.591	264.848	228.413	247.355	115.277
Citrulline	1145.641	1119.537	758.424	2011.115	340.500	1861.352	2270.160	643.043	504.779	493.849	610.347	303.151	483.394	2252.089	2022.645	1265.023	850.048	954.181
Creatine	194.901	203.004	38.058	47.935	46.656	61.589	286.184	576.051	153.051	291.499	287.915	57.182	127.178	83.664	46.599	49.112	21.711	48.422
Dimethylglycine	34.860	30.754	11.073	59.367	17.065	22.156	10.322	39.672	12.966	14.795	12.059	16.227	8.721	25.696	175.345	18.296	104.948	42.724
GABA	165.674	151.733	93.790	101.745	41.371	362.827	48.669	90.095	112.700	236.666	122.666	102.411	166.987	286.570	280.055	89.572	45.143	99.768
Glutamic acid	1987.375	1909.587	1629.510	2855.134	648.156	2413.412	3195.274	958.280	773.321	970.998	1095.602	1150.474	1509.166	5165.864	1594.813	2471.363	1887.606	3346.545
Glutamine	1100.287	993.071	453.374	1374.453	379.859	1830.821	1851.942	1409.813	743.914	484.849	659.147	372.814	417.626	1227.352	1415.046	599.152	563.277	558.757
Glycine	1276.396	1419.278	1225.687	1849.756	524.376	1717.647	2868.113	898.027	845.442	873.041	916.640	499.245	584.747	2052.142	1168.215	994.132	1176.565	1421.776
Histidine	345.991	335.530	177.385	366.786	179.256	826.711	477.165	334.944	248.446	225.324	313.150	228.814	176.797	451.602	357.490	217.983	303.440	190.195
Isoleucine	829.282	856.890	719.956	1445.705	321.471	1282.189	3395.215	1101.304	633.732	419.314	551.222	223.684	390.589	1660.962	726.282	927.924	922.893	736.575
Leucine	1659.494	1703.284	979.672	2476.086	602.783	2407.731	6591.849	3313.440	1318.569	898.826	1030.715	347.339	696.369	2633.831	1462.981	1256.522	1322.610	1099.718
Lysine	5796.075	5909.396	1958.596	7893.456	4555.941	9583.417	10148.435	4270.733	2783.260	5767.286	2090.269	12076.305	5741.978	5966.026	6033.762	3839.985	2746.681	2383.358
Methionine	831.538	772.880	423.038	996.354	254.446	876.037	2956.294	750.989	474.411	462.663	433.063	357.797	374.202	1958.287	679.171	930.692	671.190	734.556
Methylcysteine	1.208	0.925	0.757	2.056	0.657	2.703	0.686	1.748	0.558	0.678	0.746	0.577	1.168	1.442	2.085	0.851	0.780	1.677
N-Acetyaspartic acid	45.056	46.527	12.927	39.703	24.197	41.747	33.551	69.529	15.061	42.850	21.189	35.799	44.189	83.523	64.141	24.987	16.097	41.832
N-Acetylglutamine	18.207	19.196	9.200	30.404	6.144	26.666	35.566	27.259	9.262	16.954	15.949	9.093	9.518	27.447	23.498	8.340	9.973	17.997
N-Acetylhistidine	6.672	9.797	3.278	16.920	4.055	16.370	5.802	9.604	3.310	10.335	15.710	5.389	12.397	3.264	25.918	3.574	17.541	133.175
N-Acetylserine	312.635	276.845	98.564	249.061	52.372	273.638	318.033	168.732	162.353	394.514	234.190	176.593	130.776	137.170	731.681	240.106	267.414	354.485
N-Acetyltryptophan	5.573	6.517	1.570	6.197	0.676	4.951	31.559	13.968	3.089	1.780	5.319	1.401	1.719	6.178	6.554	1.108	1.716	4.654
N-Acetytyrosine	14.058	18.699	6.420	29.993	6.065	35.036	125.801	62.686	11.976	6.905	8.690	6.650	7.572	28.007	14.447	8.003	11.095	12.522
Ornithine	96.800	87.221	69.485	179.282	0.000	463.528	79.163	29.103	0.000	0.000	0.766	0.000	0.000	15.558	327.812	74.716	92.768	60.033
Phenylacetylglutamine	0.793	0.815	0.000	0.772	0.000	0.783	0.761	1.115	0.797	0.718	0.000	0.644	0.641	0.000	0.694	0.756	0.736	0.613
Phenylalanine	657.905	656.539	399.120	890.185	276.464	884.138	2418.174	988.148	522.511	375.477	543.992	190.813	238.941	1151.445	610.356	579.394	551.296	462.241
Pipecolic acid	35.905	35.036	8.434	21.963	5.620	17.645	9.872	16.006	7.399	11.613	8.445	9.189	17.920	16.021	13.243	13.598	300.391	192.816
Proline	1380.624	1321.675	1280.285	2287.686	700.904	1880.315	2769.161	1008.563	933.214	803.685	1526.952	478.112	906.790	2477.882	1351.585	760.127	911.169	1827.045
Pyroglutamic acid	2588.119	2405.252	1587.543	6153.831	575.198	3790.483	4776.826	1019.936	899.545	1066.010	1477.638	1044.041	1760.487	7078.231	1872.292	3657.535	2721.815	7681.283
Sarcosine	124.263	147.386	433.804	106.261	44.134	78.580	102.717	91.013	189.660	84.526	201.219	69.582	34.419	290.403	71.497	52.611	73.136	425.460
Serine	1757.431	1553.159	1169.238	1973.042	716.265	2175.844	4178.424	1568.245	1080.292	914.234	1011.813	419.829	878.360	3257.594	1382.565	1481.864	1276.380	1152.673
Threonine	701.355	721.169	450.521	1005.789	316.376	1113.860	2109.715	928.724	460.646	464.850	469.257	295.012	435.306	1119.606	744.827	763.267	632.504	634.983
Thyronine	0.981	0.861	0.946	0.797	1.101	0.725	0.848	1.318	0.000	0.908	0.000	1.053	0.858	1.755	0.971	1.039	1.098	0.783
Tryptophan	183.063	179.243	84.394	150.726	87.924	143.237	482.389	225.436	139.881	105.285	225.686	64.099	75.732	190.169	144.130	90.414	69.867	129.680
Tyrosine	826.336	825.880	441.190	1188.837	333.986	1167.119	2983.093	1363.863	652.373	473.664	582.484	250.006	349.473	1185.887	721.615	631.755	599.582	638.636
Valine	1349.860	1353.128	894.551	2145.459	515.361	1712.441	4495.573	2596.003	1595.969	797.920	1903.154	372.265	580.065	2181.898	1027.515	1206.262	1224.377	1085.238
Mandelic acid	2.361	2.487	3.664	1.051	1.284	0.953	3.566	3.915	2.200	2.735	2.710	1.222	1.629	2.210	1.700	1.027	2.353	1.272
Phenylacetic acid	1284.789	1306.442	108.388	4322.666	487.743	5572.546	598.927	2206.507	285.391	314.940	400.507	133.991	720.005	352.300	2350.227	967.807	287.003	588.943
Phenylpyruvic acid	45.851	44.030	38.126	53.159	12.697	18.328	100.447	23.271	22.787	36.131	16.747	20.765	20.430	103.198	31.216	42.937	32.110	16.330
4-Aminohippuric acid	4.800	3.710	2.735	9.005	2.509	12.798	6.320	5.362	1.906	1.888	1.718	1.711	1.585	8.681	4.600	4.199	4.024	7.430
4-Hydroxybenzoic acid	19.532	20.444	46.290	5.990	18.636	4.975	18.101	64.462	38.524	21.847	41.673	15.314	6.159	14.228	7.004	5.033	6.723	17.183
Hippuric acid	44.084	45.764	1.348	1.691	1.715	1.138	1.339	2.492	1.816	102.211	1.682	12.321	1.444	2.201	7.547	2.781	2.077	4.064
Phthalic acid	4.940	4.259	5.587	5.978	4.620	3.820	3.744	4.166	3.130	4.741	3.577	5.313	5.871	6.618	4.935	5.084	5.963	5.844
Protocatechuic acid	119.406	122.944	641.812	39.795	163.530	21.347	68.991	240.656	143.157	97.241	126.624	216.056	129.559	244.694	173.558	47.673	79.039	749.660
Salicyluric acid	3.099	3.126	3.043	2.637	3.498	1.839	6.996	4.028	2.713	2.914	3.118	3.797	2.765	6.325	2.438	2.589	3.698	2.690
Vanillic acid	4.424	4.674	14.394	1.925	2.720	1.703	4.899	23.417	12.832	6.460	6.520	2.919	3.832	5.063	2.752	2.638	2.800	1.596
12-DHCA	12.026	10.226	4.666	3.918	2.444	1.733	23.927	21.118	5.501	1.050	7.621	3.453	1.435	11.468	128.068	1.567	1.917	3.877
12-KetoLCA	62.379	71.882	96.384	95.255	19.870	54.525	141.910	25.561	19.484	3.889	20.363	56.745	25.961	227.180	259.673	67.939	79.985	115.184
7-DHCA	58.495	50.291	15.248	5.828	6.616	1.501	105.099	105.469	31.180	4.905	25.502	11.313	2.948	21.008	887.606	2.051	6.828	13.851
7-KetoLCA	4.212	4.636	1.691	0.000	2.040	0.000	5.309	9.956	3.002	0.913	2.064	1.891	1.315	3.745	32.236	1.716	2.015	2.651
aMCA	282.123	248.016	114.497	232.341	216.267	166.312	202.215	223.351	104.444	26.381	73.519	354.623	52.817	200.541	2021.403	68.861	70.175	109.317
bDCA	31.533	38.145	11.240	84.932	32.847	51.407	12.947	15.366	21.839	0.000	16.644	36.306	25.045	49.031	156.990	41.658	10.551	40.923
bHDCA	36.161	37.043	21.418	50.649	40.092	76.796	10.069	6.957	9.451	5.348	13.005	64.991	39.705	24.146	110.808	27.352	20.127	22.454
bMCA	595.987	527.816	475.308	532.952	437.606	121.619	1296.325	1318.242	577.671	51.359	523.309	271.656	40.360	1054.735	3383.348	54.071	172.107	374.090
bUDCA	14.257	15.658	7.939	15.796	8.324	12.406	13.337	11.340	9.050	1.884	11.458	15.930	5.357	16.610	67.170	4.602	5.229	9.113
CA	156.540	146.902	36.083	20.085	21.170	8.086	185.487	288.166	81.402	14.121	88.044	34.026	10.707	18.394	1546.260	6.754	7.101	19.571
DCA	1034.383	1148.335	1016.644	1219.276	606.272	935.759	890.258	622.413	486.431	120.561	686.404	1239.246	368.463	1115.242	4115.563	800.052	785.706	647.634
DCA-3S	447.793	435.156	180.011	33.260	149.903	1.507	36.499	402.340	35.600	36.246	37.484	13.093	0.842	3129.985	793.124	350.737	114.975	3602.362
GDCA	0.573	0.530	0.574	1.509	0.000	1.031	0.931	0.098	0.175	0.009	0.172	0.125	0.090	0.993	3.265	0.593	0.387	0.362
HCA	39.397	37.078	17.346	26.878	9.365	33.481	0.000	14.591	7.382	9.697	18.543	61.606	20.400	0.000	156.485	18.424	11.847	19.970
HDCA	154.794	157.023	83.737	180.567	156.775	207.793	48.511	36.492	39.684	22.131	80.552	288.650	139.719	171.740	420.884	146.501	109.918	132.288
isoalloLCA	6.407	6.300	4.401	9.026	3.805	9.215	1.342	1.530	2.134	1.172	1.570	4.155	4.597	18.138	5.594	16.615	11.180	11.364
isoLCA	8.157	9.492	8.846	19.764	13.002	20.813	3.127	3.694	3.295	1.536	1.710	10.059	4.082	8.200	22.078	9.840	8.538	3.480
LCA	59.302	58.180	55.208	100.610	65.137	107.436	26.609	28.871	23.111	9.390	14.983	77.884	28.340	121.993	133.676	86.067	61.212	43.661
LCA-3S	0.960	0.942	2.632	0.316	3.472	0.203	0.000	0.718	1.019	0.000	0.068	0.071	0.123	0.000	2.994	0.000	0.000	0.000
NorCA	8.060	8.825	3.608	5.546	14.870	3.001	1.997	20.531	6.806	2.035	11.504	15.095	1.153	4.172	21.629	1.696	1.917	4.380
NorDCA	3.427	3.566	12.244	1.593	2.071	0.910	3.221	1.284	1.850	1.278	2.795	4.913	9.081	1.550	4.893	1.692	2.172	2.086
TaMCA/TbMCA	8.402	8.045	7.203	7.039	5.322	2.862	33.132	19.938	8.745	3.903	4.350	4.405	3.064	14.029	14.042	3.213	3.049	5.880
TCA	4.533	4.750	3.776	4.408	3.749	1.780	21.071	5.190	3.751	2.701	2.703	2.611	2.600	6.339	8.628	2.236	2.113	2.916
TCDCA	0.939	0.920	0.608	0.639	0.588	0.427	1.553	1.175	0.767	0.342	0.454	0.432	0.443	0.729	1.092	0.475	0.455	0.831
TDCA	1.716	1.952	0.695	0.618	0.276	0.629	7.358	1.130	0.602	0.361	0.513	0.517	0.430	2.361	3.681	0.694	0.515	0.891
THDCA	1.699	1.557	0.723	0.974	1.092	0.710	4.199	1.265	0.856	0.444	0.636	0.908	0.571	1.539	3.346	0.939	1.018	1.203
TUDCA	0.867	0.713	0.432	0.385	0.338	0.215	2.945	0.572	0.576	0.321	0.253	0.346	0.282	0.574	1.363	0.173	0.148	0.470
TwMCA	2.914	3.358	1.825	1.311	0.827	1.017	2.001	1.785	0.807	0.979	0.778	1.595	0.806	2.115	4.605	1.084	1.155	1.863
UDCA	19.456	20.843	12.254	10.015	2.846	4.056	35.835	32.455	13.817	2.354	10.793	14.877	1.572	5.513	197.912	1.626	1.785	11.396
wMCA	1727.580	1462.832	1235.370	2155.170	1141.971	1343.480	1121.527	731.400	523.895	528.352	569.945	2551.705	1045.790	1451.009	5221.893	925.660	661.670	694.517
beta-D-Fucose	112.947	128.003	143.776	80.737	51.229	49.695	94.531	212.370	63.377	93.347	82.055	151.686	70.774	248.815	132.465	169.696	297.170	147.274
Fructose	459.802	455.833	178.742	1131.945	142.034	1312.798	801.845	434.050	182.424	358.142	335.212	64.291	333.190	102.842	572.570	309.918	291.891	253.974
Fructose 6-phosphate	172.879	150.331	0.000	374.876	5.816	971.129	5.614	7.203	9.890	9.642	5.985	6.310	51.752	49.231	22.103	8.006	9.287	23.602
Glucaric acid	4.897	3.836	3.600	3.261	2.370	2.964	19.412	16.805	3.557	4.101	1.953	2.332	5.293	11.492	2.578	1.875	4.969	5.284
Gluconolactone	132.173	118.797	8.561	18.413	0.000	51.718	20.690	64.034	4.828	21.397	20.149	5.965	16.022	28.303	39.441	4.305	45.190	72.306
Glucose	25576.434	27443.248	8367.915	46345.155	11384.397	51053.252	35255.476	31885.871	18290.921	20761.753	24099.261	7099.556	11797.550	12427.415	28726.364	12149.686	20261.461	13255.552
Glucose 6-phosphate	170.424	174.721	2.358	351.232	5.352	938.326	11.487	3.046	4.578	8.248	2.278	1.744	44.914	34.442	10.128	7.904	5.624	24.987
Glyceraldehyde	63.861	62.911	73.705	25.447	46.337	25.516	51.646	27.112	28.739	72.985	45.130	44.101	52.646	59.485	42.278	75.359	112.787	77.870
Glyceric acid	64.990	63.824	45.331	30.042	13.442	111.672	138.206	101.838	46.605	40.499	45.972	20.351	8.712	309.468	80.496	13.375	61.478	43.895
Lactulose	12.303	14.220	9.258	0.000	7.755	44.522	0.000	6.511	0.000	13.219	6.399	10.638	18.978	18.768	8.563	6.849	10.743	4.352
Maltose/Lactose	1147.795	1298.601	991.931	610.429	355.126	3427.887	243.427	312.269	425.082	708.706	514.681	242.223	2072.598	2929.992	301.688	626.940	1122.805	1458.703
Melibiose	6.203	4.197	4.714	3.365	3.293	3.593	17.812	15.535	9.581	4.443	7.435	0.000	3.333	5.753	3.115	1.837	2.523	2.650
N-Acetyl-D-glucosamine	1166.248	1103.225	612.022	1639.320	909.474	1794.423	1278.519	1719.337	525.874	826.541	476.179	654.840	1143.525	972.720	1245.110	1298.217	809.450	2184.530
N-Acetylneuraminic acid	1114.511	1021.688	349.945	1562.787	255.550	2484.091	799.242	2421.099	489.007	431.466	460.418	195.700	505.956	968.560	1540.401	1154.027	870.379	3576.390
Rhamnose	739.871	673.698	443.340	603.323	633.390	579.120	530.596	1211.883	395.649	466.525	679.425	336.573	376.837	752.189	602.354	1051.588	675.867	956.952
Ribulose	515.176	510.014	484.464	509.127	463.386	324.709	2195.081	399.420	342.602	408.740	577.536	283.889	413.272	873.009	512.419	400.818	747.195	258.345
Threonic acid	3.345	2.354	2.157	2.560	0.000	0.000	2.582	3.125	4.584	4.983	3.017	2.751	1.460	1.947	1.548	1.048	1.207	2.986
Xylose	10592.578	10641.190	6972.168	13695.069	8586.834	12580.333	24890.579	7774.616	6189.737	6946.671	8756.745	5505.212	9906.030	15846.541	12833.688	9874.155	13048.196	8643.649
Xylulose	322.870	330.503	321.265	352.214	312.877	201.985	1302.696	240.504	202.467	248.136	358.497	170.198	256.792	512.450	332.866	233.922	489.071	154.562
2-Methylbutyroylcarnitine	0.064	0.069	0.041	0.000	0.015	0.000	0.036	0.338	0.030	0.055	0.194	0.050	0.000	0.141	0.008	0.000	0.052	0.304
3-Hydroxylisovalerylcarnitine	0.158	0.137	0.104	0.000	0.092	0.000	0.117	0.237	0.140	0.248	0.177	0.105	0.109	0.000	0.102	0.073	0.000	0.000
Acetylcarnitine	9.626	8.982	0.000	0.000	0.851	0.000	14.374	70.162	9.898	12.654	31.351	4.826	0.483	0.000	0.478	0.000	0.000	0.000
Decanoylcarnitine	0.029	0.033	0.030	0.010	0.021	0.008	0.010	0.096	0.020	0.065	0.058	0.057	0.020	0.053	0.020	0.013	0.027	0.186
Dodecanoylcarnitine	0.208	0.203	0.261	0.005	0.060	0.026	0.020	0.395	0.069	0.507	0.346	0.228	0.006	1.089	0.180	0.083	0.098	1.124
Glutarylcarnitine	0.790	0.678	0.537	0.000	0.182	0.166	0.369	0.780	0.451	0.395	0.603	0.181	0.154	4.927	0.246	0.177	1.081	1.955
Isovalerylcarnitine	0.120	0.111	0.066	0.084	0.060	0.141	0.096	0.391	0.091	0.108	0.290	0.078	0.052	0.166	0.081	0.067	0.062	0.131
L-Carnitine	52.521	51.863	29.919	9.170	15.807	12.487	44.299	72.764	49.940	71.990	53.446	32.345	17.088	65.737	27.843	10.757	22.125	36.622
Linoleylcarnitine	2.336	2.527	4.262	0.541	1.739	0.741	0.618	1.825	1.898	3.790	3.007	1.636	0.461	11.339	2.483	2.615	1.988	6.273
Malonylcarnitine	6.423	7.533	4.866	3.628	1.174	1.486	17.886	15.730	9.480	1.215	9.787	1.580	0.653	4.849	5.100	0.647	1.188	1.084
Methylmalonylcarnitine	14.921	14.221	17.032	11.354	9.559	8.896	12.284	12.905	11.517	9.802	10.722	8.134	10.529	28.972	18.704	6.593	12.846	12.736
Octanoylcarnitine	0.089	0.090	0.086	0.077	0.087	0.072	0.087	0.190	0.091	0.084	0.118	0.079	0.072	0.127	0.076	0.083	0.086	0.088
Oleylcarnitine	5.098	5.307	11.348	2.131	4.105	1.959	1.969	3.969	3.372	5.764	4.033	4.402	2.530	13.830	6.534	3.379	4.961	6.960
Palmitoylcarnitine	5.162	5.404	13.824	2.442	4.043	2.482	2.213	3.346	3.158	5.884	3.162	3.763	2.301	10.657	7.798	2.372	4.473	5.244
Propionylcarnitine	0.486	0.532	0.078	0.100	0.191	0.000	0.406	2.365	0.515	0.631	1.690	0.458	0.000	0.359	0.218	0.021	0.094	0.144
Stearylcarnitine	1.805	1.980	4.495	1.363	2.572	1.302	1.474	2.535	1.391	2.218	1.761	1.741	1.101	2.364	3.424	1.350	1.539	1.426
Tetradecanoylcarnitine	1.130	1.206	2.756	0.194	0.712	0.330	0.264	0.903	0.534	1.638	0.979	0.703	0.154	5.776	1.263	0.979	0.885	3.000
Valerylcarnitine	0.150	0.179	0.096	0.107	0.206	0.122	0.123	0.508	0.170	0.113	0.364	0.122	0.084	0.250	0.130	0.113	0.128	0.000
10,13-Nonadecadienoic acid	10.495	11.447	14.738	13.238	7.998	9.742	8.067	7.447	7.167	8.856	10.428	11.594	8.512	32.774	27.446	8.211	5.589	10.534
10-Trans-Heptadecenoic acid	4.382	4.886	0.370	2.405	3.304	5.252	16.066	2.258	1.638	0.809	0.675	1.204	3.347	3.221	10.294	4.239	6.734	3.145
10Z-Heptadecenoic acid	19.546	17.502	14.491	24.736	7.251	29.353	11.152	6.561	4.431	12.239	5.280	9.586	16.739	18.854	41.555	9.438	22.326	12.790
10Z-Nonadecenoic acid	5.419	6.388	7.470	4.614	6.436	2.738	6.001	5.133	4.702	4.434	3.970	6.007	4.879	6.924	11.136	5.532	5.738	4.693
2,2-Dimethyladipic acid	0.993	0.895	1.546	0.920	0.934	0.767	0.782	1.314	1.112	1.354	0.859	0.621	1.085	1.427	1.961	0.823	1.111	0.783
2,2-Dimethylsuccinic acid	2.258	1.974	2.493	1.724	0.660	5.077	0.534	5.455	1.145	3.530	1.061	0.559	1.083	0.930	3.381	1.145	0.707	0.678
2-Butenoic acid	23.091	21.805	27.552	13.825	25.163	18.291	14.468	30.030	9.670	20.991	11.281	15.638	19.446	14.937	24.957	21.329	20.695	61.658
3-Methyladipic acid	1.397	1.449	2.948	0.616	1.097	0.305	1.107	1.026	0.822	1.391	1.158	0.528	0.771	2.062	1.669	0.819	1.669	1.586
4-Methylhexanoic acid	1.570	1.502	1.555	1.376	2.199	1.705	1.322	1.957	1.402	1.177	1.626	1.076	1.891	2.283	2.033	2.762	2.758	1.649
5Z-Dodecenoic acid	0.954	0.911	0.718	0.585	0.559	0.706	0.829	0.892	0.497	0.347	0.367	0.610	0.552	0.694	1.456	0.710	1.091	0.683
9E-tetradecenoic acid	1.488	1.441	1.098	1.695	0.832	2.312	0.936	0.938	0.000	0.787	0.000	0.587	0.430	2.782	5.578	1.139	2.175	2.503
9-Pentadecenoic acid	1.340	1.662	0.050	1.597	3.265	2.094	0.980	0.488	0.152	0.070	0.314	0.638	2.751	2.194	3.110	0.618	3.163	3.104
Adipic acid	5.368	5.111	13.241	5.557	5.417	3.915	4.770	6.718	4.665	10.260	3.332	1.463	4.713	6.318	7.697	4.232	2.889	3.478
Adrenic acid	1139.457	1159.880	1389.195	1183.653	1107.507	1123.927	450.500	725.541	388.704	935.566	486.250	967.496	1024.189	774.277	2596.264	889.864	701.291	408.287
alpha-Linolenic acid	340.690	337.824	250.228	430.708	246.091	275.541	252.622	190.290	303.530	224.583	330.257	380.788	233.955	1841.106	540.615	212.499	269.586	316.160
Arachidonic acid	776.911	780.176	676.287	878.371	893.334	1271.775	317.987	574.952	323.158	661.140	370.640	415.665	383.119	466.209	1347.001	435.527	290.114	586.266
Azelaic acid	77.915	79.582	69.086	62.769	72.468	52.580	80.336	24.085	129.280	37.697	61.496	45.787	72.498	65.998	86.828	79.581	88.895	73.058
Capric acid	8.709	8.263	4.726	6.333	15.542	4.551	6.152	6.318	5.848	3.519	7.855	3.059	13.168	13.042	4.141	20.461	12.347	15.421
Caprylic acid	53.799	50.923	32.782	68.376	33.763	42.223	94.149	44.389	30.103	37.438	33.066	19.472	35.251	92.282	42.450	63.481	46.440	32.678
Citraconic acid	0.538	0.525	0.744	1.081	0.117	1.294	0.501	0.278	0.068	0.497	0.122	0.131	0.219	0.457	1.359	0.162	0.125	0.260
Citramalic acid	14.115	13.491	46.878	5.922	4.919	5.867	15.179	20.131	17.443	25.904	20.809	11.189	5.494	11.042	9.166	3.961	5.925	5.567
DHA	543.263	554.332	420.248	687.194	740.463	1054.814	345.602	444.701	279.748	374.507	246.800	292.182	228.142	553.835	1219.788	325.080	270.319	374.180
Dihomo-gamma-linolenic acid	237.820	239.891	262.107	191.735	194.408	233.135	105.139	112.946	93.506	163.037	139.699	134.646	191.856	516.938	473.797	182.569	86.897	112.210
Dodecanoic acid	32.995	34.241	26.094	52.992	0.000	74.601	14.428	0.000	0.000	15.332	5.476	0.000	2.321	9.370	41.961	19.132	3.157	5.792
DPA	79.041	79.719	70.994	73.729	48.762	124.611	59.477	29.075	44.908	30.005	40.874	30.974	73.196	246.048	143.068	80.746	50.517	31.359
DPAn-6	385.014	384.332	205.200	664.686	302.169	752.158	119.374	336.108	59.925	342.276	50.136	318.392	168.717	112.196	1490.719	299.247	251.492	253.415
EPA	79.487	79.446	64.698	123.933	59.719	169.471	98.920	38.550	60.340	38.818	52.261	34.491	33.365	144.088	123.924	106.280	87.592	98.765
gamma-Linolenic acid	23.116	23.631	17.181	23.172	13.731	25.056	21.072	17.150	23.981	29.750	31.103	37.223	20.590	35.563	40.105	16.981	19.842	19.948
Heptanoic acid	1.673	1.823	0.731	1.100	1.159	2.396	1.173	3.238	2.103	1.160	1.830	0.627	1.195	0.192	1.267	1.900	1.983	0.280
Itaconic acid	1.177	1.689	0.000	0.890	0.531	0.868	6.866	1.326	0.667	1.122	0.000	0.000	1.381	0.868	1.423	0.627	0.456	0.454
Linoleic acid	20900.733	20681.010	18285.101	25781.728	17026.771	19081.568	18418.719	16618.556	18525.860	16723.444	18942.035	20833.799	15855.093	62711.532	27876.589	15950.154	18825.311	19333.248
Methylglutaric acid	2.459	2.578	2.872	1.933	1.265	4.723	1.020	5.523	1.429	4.235	1.523	1.133	1.231	1.520	3.580	1.566	1.333	1.152
Methylsuccinic acid	18.533	18.490	44.423	16.367	12.071	14.233	14.336	41.186	15.296	20.817	13.991	4.815	13.906	12.907	31.015	13.178	12.164	15.560
Myristic acid	56.260	54.458	53.451	82.095	32.734	97.432	69.342	18.632	27.349	27.756	32.800	20.484	33.554	80.151	106.979	99.292	85.817	76.206
Myristoleic acid	3.487	3.497	2.379	3.812	2.568	6.599	7.374	2.223	1.787	1.223	2.398	0.675	2.150	3.162	6.676	4.252	3.864	3.178
Oleic acid	2002.336	1924.772	1939.461	2317.754	1560.635	1946.935	2198.423	1673.905	1558.581	1708.348	1607.515	1909.604	1589.592	4384.937	2572.143	2244.081	1969.145	1928.670
Palmitelaidic acid	5.126	5.974	4.342	11.286	2.635	10.475	4.098	4.607	1.108	5.882	1.853	3.029	4.361	6.941	11.027	7.602	5.145	4.253
Palmitoleic acid	231.681	240.093	202.723	311.189	204.007	330.280	343.938	137.520	144.534	152.747	169.954	154.482	151.583	455.838	551.293	302.020	296.983	234.827
Pelargonic acid	8.610	6.716	5.969	6.566	12.313	5.549	2.445	9.126	5.810	7.963	7.916	3.095	6.433	11.450	3.628	11.086	5.599	6.794
Pentadecanoic acid	146.785	138.376	140.075	136.883	123.294	149.856	70.836	65.523	63.584	82.184	78.623	54.059	159.324	191.945	162.421	279.471	322.449	204.537
Pimelic acid	7.595	8.681	9.579	5.398	7.193	4.409	6.766	8.278	7.884	7.491	6.219	4.590	7.154	11.541	7.397	7.580	11.437	6.723
Ricinoleic acid	20.536	21.575	7.072	14.945	7.154	12.966	6.476	6.341	8.924	6.068	6.436	6.681	9.885	13.010	235.858	43.378	20.315	4.961
Sebacic acid	19.868	20.377	13.331	26.740	19.550	15.200	18.613	9.730	19.838	12.452	17.415	15.785	24.634	14.614	21.087	14.624	11.320	7.222
Suberic acid	33.022	32.078	30.448	43.305	21.500	29.217	36.437	6.297	38.702	17.825	19.263	21.897	29.376	29.067	48.504	47.799	50.877	31.076
Tridecanoic acid	18.380	17.517	22.704	24.456	11.560	45.998	6.186	3.588	5.624	11.057	5.958	4.576	12.253	14.042	28.582	19.362	19.700	11.784
Undecanoic acid	2.159	2.027	1.642	2.641	1.987	3.446	0.907	0.891	0.934	1.307	1.236	0.553	1.571	1.598	1.881	5.609	3.688	2.407
Imidazolepropionic acid	72.278	74.068	49.190	72.254	22.926	71.775	20.514	28.218	91.484	52.303	125.050	5.749	5.011	419.156	184.952	14.852	30.321	206.138
Indole-3-carboxaldehyde	3.238	3.129	4.321	2.893	1.519	1.250	3.990	2.059	2.452	4.436	2.936	2.372	1.443	6.007	2.593	2.679	2.157	2.788
Indole-3-carboxylic acid	3.567	3.616	0.000	2.968	0.000	3.177	3.172	3.935	2.764	4.978	3.035	4.096	3.221	4.246	2.661	2.725	3.051	2.688
Indole-3-propionic acid	5.932	5.922	4.769	6.196	6.240	6.457	5.556	4.115	4.215	1.910	2.717	2.016	4.025	4.862	14.422	2.577	5.052	5.846
Indole-3-pyruvic acid	105.777	105.543	26.850	212.367	69.717	60.217	76.299	53.819	66.464	89.866	72.939	75.000	67.449	180.638	69.302	108.003	72.330	84.214
Indoleacetic acid	21.998	22.534	27.224	13.179	12.085	8.854	17.212	31.728	19.618	8.215	24.363	8.488	10.191	58.286	19.765	7.500	46.687	79.791
Indolelactic acid	17.362	15.744	10.524	1.453	6.504	2.262	1.550	37.960	12.515	45.367	25.385	46.942	2.689	1.507	6.030	0.732	1.222	1.176
AMP	33.148	33.197	11.207	22.074	12.094	21.446	8.808	7.934	13.932	11.865	11.867	23.084	26.612	124.648	13.309	14.630	81.862	190.477
2-Hydroxy-3-methylbutyric acid	34.729	35.168	73.269	0.000	30.310	0.778	3.497	11.450	22.790	27.473	50.548	9.365	3.941	12.552	37.442	2.283	41.288	15.114
2-Hydroxybutyric acid	45.736	41.305	30.735	17.956	11.559	22.997	23.660	321.591	60.290	18.328	120.154	11.452	7.474	11.631	45.777	7.896	12.665	9.014
2-Hydroxyglutaric acid	178.485	157.932	158.715	97.222	29.561	173.848	156.234	74.707	58.266	133.801	93.567	113.903	58.006	747.839	199.883	368.105	304.190	636.066
3-Hydroxybutyric acid	194.317	162.047	96.485	63.501	272.798	66.164	102.444	467.513	313.405	151.193	418.976	52.132	157.054	54.757	282.801	63.366	50.179	84.256
3-Methyl-2-oxopentanoic acid	188.402	180.082	173.024	348.357	37.807	116.376	628.902	65.471	71.976	115.800	45.535	58.216	106.208	510.230	166.350	210.150	146.251	59.855
Aconitic acid	111.603	107.667	43.932	26.188	33.827	24.458	26.518	54.538	47.145	274.299	59.919	27.367	35.220	57.760	22.617	20.679	22.893	35.883
alpha-Hydroxyisobutyric acid	3.285	3.462	1.454	1.649	1.796	0.547	0.945	0.000	2.859	2.745	0.000	0.904	2.856	5.290	1.459	1.160	1.976	1.254
alpha-Ketoisovaleric acid	97.455	94.562	83.715	158.382	21.726	64.897	326.668	56.164	40.649	65.624	30.084	34.503	51.061	250.248	79.556	100.702	70.986	39.984
Benzoic acid	6.472	6.405	2.516	2.288	1.803	1.982	3.079	9.918	1.876	6.437	3.094	1.166	2.162	5.025	5.217	2.977	3.260	4.386
Citric acid	515.566	439.977	243.088	70.672	116.784	78.076	107.680	121.288	95.531	699.217	176.216	58.834	70.620	257.238	88.354	106.315	104.485	137.832
Fumaric acid	263.947	267.887	420.391	199.568	317.298	129.957	336.410	105.016	166.035	283.565	353.710	288.794	229.329	1001.371	93.882	185.864	243.049	211.609
Glutaconic acid	109.886	100.921	82.233	63.290	15.204	115.064	119.584	45.462	33.928	132.249	75.894	65.133	48.265	451.735	93.766	139.440	128.849	304.895
Glutaric acid	40.546	42.486	96.459	33.671	28.674	33.265	37.199	112.327	40.842	43.020	38.324	7.173	28.773	17.996	69.998	22.900	23.250	29.535
Glycolic acid	225.739	208.730	132.986	126.949	99.378	128.495	163.795	563.616	281.579	155.404	325.632	58.320	52.606	242.786	72.116	97.237	149.994	118.416
Guanidoacetic acid	18.185	27.640	3.784	0.000	0.000	0.000	3.195	4.596	3.919	33.599	3.006	4.330	2.371	8.182	7.315	2.599	3.336	4.325
Hydroxypropionic acid	237.708	226.039	491.324	285.643	55.163	241.069	46.008	1126.842	65.043	181.493	330.490	65.884	103.211	144.236	203.982	519.903	78.836	117.757
Isocitric acid	23.271	28.601	4.918	4.135	0.000	3.832	0.000	6.385	4.757	50.129	2.950	38.162	41.060	3.637	1.626	2.386	0.000	2.453
Ketoleucine	231.101	229.951	173.382	370.746	57.743	158.421	779.911	141.910	98.563	162.242	64.398	81.272	111.220	453.855	206.015	179.944	152.411	55.765
Lactic acid	1460.074	1573.276	343.261	265.680	136.674	2232.436	1316.185	8528.203	1145.219	1482.925	4638.981	722.121	150.464	1043.553	1070.473	340.117	3320.430	2058.069
Maleic acid	266.406	272.408	483.451	247.194	344.023	127.032	331.261	110.043	168.949	317.831	344.152	329.737	240.875	1015.241	123.927	171.580	227.005	203.429
Malic acid	2109.546	1946.352	3951.502	1718.482	1158.432	1413.769	1389.132	831.572	1167.887	2078.568	1640.242	1598.930	1957.525	3783.687	1684.337	1814.568	2767.805	2238.392
Malonic acid	28.287	25.824	33.906	7.946	25.622	6.951	23.671	64.422	41.062	16.434	17.736	3.976	5.841	9.129	10.671	6.640	5.590	5.358
Methylmalonic acid	1857.110	1701.994	2513.519	1771.621	853.409	1791.610	1057.738	2930.489	1345.508	1369.269	1658.414	1128.982	1079.913	3487.274	1838.268	1709.780	1443.107	1833.084
Oxalic acid	73.244	58.115	108.816	121.397	54.488	78.860	25.972	44.153	53.785	61.871	50.329	44.253	37.622	115.110	67.436	66.960	70.525	57.009
Oxoadipic acid	5.063	5.607	1.398	1.249	1.249	1.086	1.618	1.683	1.281	1.721	1.158	1.261	1.271	2.231	1.331	1.236	1.421	1.000
Oxoglutaric acid	268.457	268.602	166.068	298.639	34.685	117.154	284.195	42.095	41.638	159.849	46.549	250.511	149.582	481.470	144.671	270.556	119.592	86.558
Pyrrole-2-carboxylic acid	0.805	0.963	1.004	1.057	0.550	0.543	0.605	1.167	1.470	1.006	1.240	0.692	1.089	1.080	1.147	0.466	0.502	0.505
Pyruvic acid	320.526	317.466	187.900	245.762	130.701	241.850	325.031	292.202	144.267	246.560	170.929	125.391	85.599	593.324	291.236	455.769	309.280	91.588
Succinic acid	2626.793	2809.753	4700.815	2252.990	791.698	2199.820	2018.630	4365.134	2412.792	2379.641	3063.756	1606.013	1520.351	4977.477	2684.255	1185.761	1601.987	1712.089
Anserine	2.092	2.443	1.836	1.804	1.658	1.662	2.571	2.272	1.501	1.204	1.289	1.290	0.000	5.021	2.454	1.600	3.530	7.475
Glutamylalanine	22.104	23.017	16.809	53.992	6.436	51.938	75.391	12.131	8.566	11.189	10.292	8.061	10.139	70.870	19.872	43.222	22.617	53.439
Glycyleucine	88.075	85.357	84.502	50.678	74.632	39.726	263.603	176.541	99.062	64.627	125.078	73.049	42.857	220.989	155.047	65.350	99.168	93.023
Glycylproline	37.366	35.393	23.034	76.388	8.176	90.337	78.684	58.804	24.087	13.216	39.078	5.357	15.133	65.238	28.906	26.397	29.190	40.155
3-Hydroxyphenylacetic acid	45.889	43.922	68.454	76.671	54.862	35.499	63.818	17.148	26.972	16.877	37.639	31.655	63.410	97.613	44.108	33.549	60.678	32.858
Homovanillic acid	9.905	12.476	2.758	2.542	12.470	3.436	4.078	39.560	16.255	10.102	21.292	16.845	3.284	3.167	4.418	1.212	3.616	3.457
p-Hydroxymandelic acid	2.651	2.975	2.566	1.910	1.789	1.885	3.244	4.521	2.184	2.060	1.836	2.431	2.192	2.968	2.036	1.739	2.351	1.325
p-Hydroxyphenylacetic acid	266.138	242.157	397.393	85.315	165.703	104.482	111.547	341.255	114.956	122.730	207.189	224.771	26.576	350.719	227.191	155.210	228.030	475.615
2-Phenylpropionate	60.114	61.252	11.428	92.640	46.868	64.878	86.553	85.288	29.610	32.313	11.104	11.462	64.873	37.551	85.240	51.720	99.037	134.291
3-(3-Hydroxyphenyl)-3-hydroxypropanoic acid	8.978	7.943	2.992	0.000	15.212	0.000	0.000	15.106	7.125	10.120	5.365	16.484	15.432	2.711	1.784	0.000	0.000	0.000
Hydrocinnamic acid	148.015	149.338	25.124	236.046	115.940	160.655	211.394	214.779	69.692	79.807	26.000	27.159	164.724	90.055	215.818	126.963	242.546	344.039
Hydroxyphenyllactic acid	74.872	64.615	35.727	14.407	163.534	17.472	0.000	204.966	119.560	79.482	208.012	285.010	57.627	43.167	75.690	18.341	41.880	0.000
Phenyllactic acid	14.923	15.582	16.162	4.657	10.805	5.918	4.705	35.292	19.462	20.228	30.741	9.724	5.339	8.201	13.357	4.980	12.956	7.682
Cinnamic acid	0.833	0.876	0.805	0.690	0.584	0.522	1.092	0.920	0.695	0.741	0.581	0.475	0.686	0.834	0.536	0.674	0.701	0.896
Coumaric acid/4-Hydroxycinnamic acid	2.367	2.563	5.458	1.807	2.691	1.401	4.485	3.156	2.122	2.572	2.490	2.426	2.093	4.524	1.998	1.544	2.605	1.843
Nicotinic acid	1031.303	875.862	780.021	1504.525	429.879	1620.171	770.602	426.884	290.765	495.382	364.589	492.674	786.615	2023.929	1000.305	879.083	979.549	1600.084
N-Methylnicotinamide	1245.377	1359.829	119.904	5526.428	532.633	6278.820	673.382	2446.443	317.032	335.936	406.400	150.968	798.535	341.879	2847.549	857.956	309.819	574.975
Picolinic acid	2.995	2.626	5.317	2.064	2.124	1.270	1.065	5.285	4.003	3.732	4.470	3.089	3.790	2.140	2.425	0.584	0.771	0.885
3-Hydroxyisovaleric acid	4.101	3.500	2.216	1.537	1.142	1.056	1.552	2.284	1.285	1.584	1.721	1.100	2.231	5.225	1.404	0.954	1.743	1.460
Acetic acid	34132.967	34564.597	12273.011	40069.049	13380.699	40338.697	32002.495	23565.214	29691.400	23763.687	25108.329	11306.448	17891.169	31304.816	19919.794	15375.047	26979.079	26062.381
Butyric acid	10489.556	10347.732	3742.114	14322.172	4519.934	13341.653	21563.431	22858.034	6968.448	7477.374	6619.192	3203.079	7031.058	2830.453	8798.117	4362.114	4052.239	3541.243
Caproic acid	30.345	25.290	11.529	27.322	20.396	33.442	33.429	47.176	20.893	18.560	26.176	11.110	20.201	4.968	22.815	24.300	16.226	12.409
Ethylmethylacetic acid	408.722	418.119	114.215	1241.783	167.040	1448.879	227.012	554.429	140.495	39.757	97.880	27.968	311.121	192.466	798.430	235.654	387.350	254.025
Isobutyric acid	801.059	728.876	174.472	2033.455	306.369	1907.533	632.709	1116.033	446.864	242.626	306.188	149.409	409.059	340.406	720.041	302.981	251.114	340.142
Isocaproic acid	15.692	13.897	7.958	8.720	13.855	28.193	5.740	10.725	9.158	12.993	6.103	5.713	5.728	6.415	46.160	8.341	9.665	4.470
Isovaleric acid	432.388	431.476	82.709	1421.659	238.017	1429.884	258.486	635.836	170.019	129.705	159.894	65.371	308.340	223.888	589.229	227.541	181.569	200.958
Propionic acid	11352.903	10744.649	9577.774	13497.825	7649.298	12828.842	7493.622	6112.156	8774.384	6461.083	7674.765	4349.828	8655.962	10261.494	7681.434	14096.194	10191.834	7584.278
Valeric acid	1863.603	1886.054	764.323	4073.212	1422.103	4370.822	1544.591	3278.842	1150.161	1386.801	495.987	603.066	1715.462	73.420	1994.063	1333.472	1462.977	276.272
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG
1-Methylhistidine	C01152
2,3-Diaminopropionic acid	C03401
4-Hydroxyproline	C01157
5-Aminolevulinic acid	C00430
Acetylglycine	NA
Alanine	C00041
alpha-Aminobutyric acid	C05145
Aminocaproic acid	C02378
Arginine	C00062
Asparagine	C00152
Aspartic acid	C00049
beta-Alanine	C00099
Citrulline	C00327
Creatine	C00300
Dimethylglycine	C01026
GABA	C00334
Glutamic acid	C00025
Glutamine	C00064
Glycine	C00037
Histidine	C00135
Isoleucine	C00407
Leucine	C00123
Lysine	C00047
Methionine	C00073
Methylcysteine	NA
N-Acetyaspartic acid	C01042
N-Acetylglutamine	NA
N-Acetylhistidine	C02997
N-Acetylserine	NA
N-Acetyltryptophan	NA
N-Acetytyrosine	C01657
Ornithine	C00077
Phenylacetylglutamine	C04148
Phenylalanine	C00079
Pipecolic acid	C00408
Proline	C00148
Pyroglutamic acid	C01879
Sarcosine	C00213
Serine	C00065
Threonine	C00188
Thyronine	NA
Tryptophan	C00078
Tyrosine	C00082
Valine	C00183
Mandelic acid	C01984
Phenylacetic acid	C07086
Phenylpyruvic acid	C00166
4-Aminohippuric acid	D06890
4-Hydroxybenzoic acid	C00156
Hippuric acid	C01586
Phthalic acid	C01606
Protocatechuic acid	C00230
Salicyluric acid	C07588
Vanillic acid	C06672
12-DHCA	NA
12-KetoLCA	NA
7-DHCA	NA
7-KetoLCA	NA
aMCA	C17647
bDCA	NA
bHDCA	NA
bMCA	C17726
bUDCA	C17662
CA	C00695
DCA	C04483
DCA-3S	NA
GDCA	C05464
HCA	NA
HDCA	NA
isoalloLCA	NA
isoLCA	C17658
LCA	C03990
LCA-3S	NA
NorCA	NA
NorDCA	NA
TaMCA/TbMCA	NA
TCA	C05122
TCDCA	C05465
TDCA	C05463
THDCA	NA
TUDCA	NA
TwMCA	NA
UDCA	C07880
wMCA	C17727
beta-D-Fucose	C02095
Fructose	C02336
Fructose 6-phosphate	C00085
Glucaric acid	C00818
Gluconolactone	C00198
Glucose	C00221
Glucose 6-phosphate	C00092
Glyceraldehyde	C02154
Glyceric acid	C00258
Lactulose	C07064
Maltose/Lactose	NA
Melibiose	C05402
N-Acetyl-D-glucosamine	C00140
N-Acetylneuraminic acid	C00270
Rhamnose	C00507
Ribulose	C00309
Threonic acid	C01620
Xylose	C00181
Xylulose	C00310
2-Methylbutyroylcarnitine	NA
3-Hydroxylisovalerylcarnitine	NA
Acetylcarnitine	C02571
Decanoylcarnitine	NA
Dodecanoylcarnitine	NA
Glutarylcarnitine	NA
Isovalerylcarnitine	NA
L-Carnitine	C00318
Linoleylcarnitine	NA
Malonylcarnitine	NA
Methylmalonylcarnitine	NA
Octanoylcarnitine	C02838
Oleylcarnitine	NA
Palmitoylcarnitine	C02990
Propionylcarnitine	C03017
Stearylcarnitine	NA
Tetradecanoylcarnitine	NA
Valerylcarnitine	NA
10,13-Nonadecadienoic acid	NA
10-Trans-Heptadecenoic acid	NA
10Z-Heptadecenoic acid	NA
10Z-Nonadecenoic acid	NA
2,2-Dimethyladipic acid	NA
2,2-Dimethylsuccinic acid	NA
2-Butenoic acid	C01771
3-Methyladipic acid	NA
4-Methylhexanoic acid	NA
5Z-Dodecenoic acid	NA
9E-tetradecenoic acid	NA
9-Pentadecenoic acid	NA
Adipic acid	C06104
Adrenic acid	C16527
alpha-Linolenic acid	C06427
Arachidonic acid	C00219
Azelaic acid	C08261
Capric acid	C01571
Caprylic acid	C06423
Citraconic acid	C02226
Citramalic acid	C00815
DHA	C06429
Dihomo-gamma-linolenic acid	C03242
Dodecanoic acid	C02679
DPA	C16513
DPAn-6	NA
EPA	C06428
gamma-Linolenic acid	C06426
Heptanoic acid	C17714
Itaconic acid	C00490
Linoleic acid	C01595
Methylglutaric acid	NA
Methylsuccinic acid	NA
Myristic acid	C06424
Myristoleic acid	C08322
Oleic acid	C00712
Palmitelaidic acid	NA
Palmitoleic acid	C08362
Pelargonic acid	C01601
Pentadecanoic acid	C16537
Pimelic acid	C02656
Ricinoleic acid	C08365
Sebacic acid	C08277
Suberic acid	C08278
Tridecanoic acid	C17076
Undecanoic acid	C17715
Imidazolepropionic acid	C20522
Indole-3-carboxaldehyde	C08493
Indole-3-carboxylic acid	C19837
Indole-3-propionic acid	NA
Indole-3-pyruvic acid	C00331
Indoleacetic acid	C00954
Indolelactic acid	C02043
AMP	C00020
2-Hydroxy-3-methylbutyric acid	NA
2-Hydroxybutyric acid	C05984
2-Hydroxyglutaric acid	C02630
3-Hydroxybutyric acid	C01089
3-Methyl-2-oxopentanoic acid	C00671
Aconitic acid	C00417
alpha-Hydroxyisobutyric acid	NA
alpha-Ketoisovaleric acid	C00141
Benzoic acid	C00180
Citric acid	C00158
Fumaric acid	C00122
Glutaconic acid	C02214
Glutaric acid	C00489
Glycolic acid	C00160
Guanidoacetic acid	C00581
Hydroxypropionic acid	C01013
Isocitric acid	C00311
Ketoleucine	C00233
Lactic acid	C00186
Maleic acid	C01384
Malic acid	C00149
Malonic acid	C00383
Methylmalonic acid	C02170
Oxalic acid	C00209
Oxoadipic acid	C00322
Oxoglutaric acid	C00026
Pyrrole-2-carboxylic acid	C05942
Pyruvic acid	C00022
Succinic acid	C00042
Anserine	C01262
Glutamylalanine	NA
Glycyleucine	NA
Glycylproline	NA
3-Hydroxyphenylacetic acid	NA
Homovanillic acid	C05582
p-Hydroxymandelic acid	C11527
p-Hydroxyphenylacetic acid	C00642
2-Phenylpropionate	NA
3-(3-Hydroxyphenyl)-3-hydroxypropanoic acid	NA
Hydrocinnamic acid	C05629
Hydroxyphenyllactic acid	C03672
Phenyllactic acid	NA
Cinnamic acid	C10438
Coumaric acid/4-Hydroxycinnamic acid	NA
Nicotinic acid	C00253
N-Methylnicotinamide	NA
Picolinic acid	C10164
3-Hydroxyisovaleric acid	NA
Acetic acid	C00033
Butyric acid	C00246
Caproic acid	C01585
Ethylmethylacetic acid	C18319
Isobutyric acid	C02632
Isocaproic acid	NA
Isovaleric acid	C08262
Propionic acid	C00163
Valeric acid	C00803
METABOLITES_END
#END