Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for (Study ST004189)

Reversed phase NEGATIVE ION MODE (Analysis AN007234)

Metabolite	Structure	F1	F2	F3
Ursocholic acid	ME1189983	0.78	0.33	1.90
5-(3^,5^-Dihydroxyphenyl)-gamma-valerolactone sulfate	ME1189953	0.28	0.11	2.72
Pyridoxine	ME1189846	0.24	0.65	2.26
Panthenol	ME1189895	0.12	2.79	0.42
Pregnanediol disulfate	ME1190004	0.17	2.85	0.30
Urolithin A	ME1190071	0.20	2.78	0.33
3-Hydroxybutyric acid	ME1189795	0.46	2.10	0.64
L-Cystine	ME1190040	0.49	2.09	0.61
Ureidopropionic acid	ME1189811	0.51	2.09	0.58
3^-Sialyllactose	ME1190013	0.35	2.02	0.86
Deoxycholic acid	ME1189979	0.37	2.14	0.71
N-Hexosyl tryptophan	ME1190058	0.30	2.14	0.79
Methylpyrogallol sulfate	ME1189914	0.21	2.43	0.64
M2X-RT272MZ297	ME1189959	0.52	2.31	0.38
N-Acetyltryptophan	ME1190054	0.40	2.49	0.35
4-Feruloylquinic acid	ME1189971	2.24	0.28	0.15
Ferulic acid 4-O-sulfate	ME1189946	2.23	0.36	0.07
4-Hydroxyphenyl-2-propionic acid	ME1189841	2.30	0.16	0.18
M2X-RT72MZ195	ME1189886	2.38	0.15	0.08
Tartaric acid	ME1189821	2.29	0.03	0.32
5-(3^-Methoxyphenyl)-gamma-valerolactone-4^-sulfate 3	ME1189961	2.03	0.14	0.54
N-acetyl-S-(N-allylthiocarbamoyl)-L-cysteine	ME1189942	2.13	0.05	0.49
Methyhuppuric acid (2)	ME1189880	2.10	0.20	0.39
1-Methylxanthine	ME1189837	2.14	0.26	0.29
2-Furoylglycine	ME1190020	2.12	0.31	0.26
M2X-RT250MZ217	ME1189913	1.54	1.22	0.13
Thymol Sulfate	ME1189919	1.54	1.15	0.20
3-Hydroxyhippuric acid	ME1190075	1.58	0.98	0.30
Acesulfame	ME1189833	1.66	1.03	0.16
M2X-RT56MZ165	ME1189839	1.75	0.92	0.14
M2X-RT58MZ150	ME1189823	1.92	0.70	0.14
Quinic acid	ME1189878	1.91	0.68	0.17
3-Methoxy-4-Hydroxyphenylglycol sulfate	ME1189943	1.75	0.67	0.39
Inosine	ME1190037	1.79	0.62	0.38
4-ethylphenyl sulfate	ME1189890	1.72	0.80	0.31
M2X-RT82MZ208	ME1189901	1.70	0.75	0.37
Pregnenolone sulfate	ME1189980	1.52	0.60	0.74
2,3-Dihydroxy-isovalerate	ME1189814	1.43	0.74	0.72
3-Methyl-2-oxovaleric acid	ME1189808	1.45	0.73	0.69
Isovalerylglycine	ME1189829	1.53	0.78	0.55
Xanthine	ME1189824	1.59	0.76	0.50
Hexanoylglycine	ME1189851	1.42	0.97	0.51
Homovanillic acid sulfate	ME1189941	1.39	0.90	0.61
Sebacic acid(FFA(10:0-DC)	ME1189891	1.38	0.92	0.61
Octanoylglucuronide 1	ME1189965	1.46	0.83	0.59
Methyhuppuric acid (3)	ME1189881	1.43	0.83	0.62
Vanillactic acid	ME1189905	1.44	0.85	0.60
Enterolactone sulfate	ME1189975	1.65	0.20	0.94
Paraxanthine	ME1189862	1.95	0.33	0.45
2-Aminophenol sulphate	ME1189873	1.87	0.37	0.51
Azelaic acid(FFA(9:0-DC)	ME1189871	1.83	0.45	0.49
3-Methylhistidine	ME1189847	1.55	0.49	0.80
Desaminotyrosine	ME1189840	1.59	0.37	0.86
Alliin	ME1189856	1.57	0.42	0.84
Indolepropionylglycine	ME1189930	1.60	0.42	0.80
4-Hydroxyphenylpyruvic acid	ME1189859	1.71	0.59	0.50
Pyrocatechol sulfate	ME1189874	1.75	0.52	0.53
5-Acetylamino-6-amino-3-methyluracil	ME1189888	1.76	0.42	0.61
1,2,3-Trihydroxybenzene	ME1189806	1.77	0.38	0.64
1,3-Dimethyluric acid	ME1189885	1.74	0.38	0.67
Methyhuppuric acid (1)	ME1189879	1.75	0.37	0.67
5alpha-Pregnan-3beta,20alpha-diol disulfate	ME1189923	1.68	0.48	0.65
Hippuric acid	ME1190078	1.67	0.53	0.62
4-Acetylphenol sulfate isomer	ME1189908	1.61	0.55	0.66
M2X-RT54MZ197	ME1189889	1.62	0.50	0.70
alpha-Aminobutyric acid	ME1189794	0.68	0.88	1.51
Ascorbic acid	ME1190077	0.70	0.77	1.58
Estrone glucuronide	ME1189986	0.76	0.93	1.37
Indole carboxylic acid glucuronide	ME1189969	0.90	0.74	1.37
Glycodeoxycholate-3-sulfate	ME1190010	0.84	0.78	1.40
M2X-RT214MZ217	ME1189912	0.83	0.77	1.41
4-(2-Aminophenyl)-2,4-dioxobutanoic acid	ME1189899	1.03	0.51	1.42
4-Acetylphenol sulfate	ME1189909	1.05	0.60	1.31
Chenodeoxycholic acid 3-sulfate	ME1190002	1.12	0.54	1.28
Deoxycholic acid 3-sulfate	ME1190003	1.12	0.54	1.28
7-Methylxanthine	ME1189838	1.42	0.44	1.00
Equol O-glucuronide	ME1189984	1.41	0.41	1.04
Ethylphenol glucuronide	ME1189957	1.32	0.47	1.10
Urolithin A-3-O-glucuronide	ME1189982	1.35	0.41	1.12
Pyruvic acid	ME1190015	1.19	0.69	1.05
Citric acid	ME1189877	1.22	0.64	1.07
M2X-RT172MZ240	ME1189925	1.21	0.66	1.06
Indole-3-methyl acetate	ME1190036	1.44	0.56	0.87
Androgen C19H28O3 O-glucuronide (4)	ME1190008	1.31	0.58	1.01
N-Acetyl-S-allylcysteine	ME1190049	1.38	0.56	0.94
Argininosuccinic acid	ME1189955	1.36	0.61	0.92
Guanidoacetic acid	ME1190032	1.34	0.64	0.92
Naringenin 5-O-glucuronide	ME1189987	1.21	1.45	0.32
O-Methoxycatechol-O-sulphate	ME1189892	1.22	1.51	0.25
2-Hydroxyethanesulfonate	ME1189805	1.22	1.19	0.56
Octanoylglucuronide 3	ME1189967	1.31	1.14	0.49
Ribitol	ME1189825	1.06	0.79	1.12
Androgen C19H30O2 O-glucuronide (3)	ME1189997	0.97	0.80	1.22
Androsterone O-glucuronide	ME1189998	1.02	0.76	1.20
Androgen C19H30O2 O-glucuronide (5)	ME1190000	1.01	0.89	1.09
Androgen C19H28O3 O-glucuronide (2)	ME1190006	1.06	0.91	1.01
Testosterone glucuronide	ME1189992	1.04	0.90	1.04
N2,N2-Dimethylguanosine	ME1190060	1.01	1.04	0.94
Creatinine	ME1190027	1.02	1.02	0.95
Cyclic AMP	ME1190028	1.01	1.03	0.96
N-Acetylvaline	ME1190056	1.03	0.99	0.97
7-Methylguanine	ME1190025	1.02	1.01	0.97
8-Hydroxy-7-methylguanine	ME1189864	1.01	1.01	0.98
N-Acetylhistidine	ME1190053	1.05	0.97	0.97
Guanidinosuccinic acid	ME1190031	1.05	0.99	0.95
Succinic acid	ME1189801	1.05	0.98	0.96
N-Acetyl-methionine	ME1189876	1.06	0.94	0.98
Undecanoic acid(FFA(11:0)	ME1189870	1.05	0.95	0.98
Hepteneoylglycine	ME1189869	1.03	0.97	1.00
Androgen C19H30O2 O-glucuronide (1)	ME1189995	1.04	0.95	1.00
Phenylacetylglutamine	ME1190065	1.03	0.95	1.01
N-Acetylglutamine	ME1190052	0.92	1.01	1.09
Quinolinic acid	ME1190067	0.93	1.02	1.07
Pyroglutamic acid	ME1190066	1.00	0.96	1.04
2,4-Di-tert-butylphenol	ME1189898	0.99	1.00	1.01
Enterolactone	ME1189958	0.96	1.03	1.02
Sulfated Androgen(Partial annotated)	ME1189977	0.96	1.02	1.02
2-Hydroxymyristic acid(FFA(14:0-OH)	ME1189928	0.91	0.94	1.17
Androstenediol disulfate (2)	ME1189990	0.96	0.91	1.13
Biotin sulfone	ME1189947	0.95	0.93	1.12
16-Hydroxyhexadecanoic acid	ME1189945	0.86	1.04	1.14
Androsterone sulfate (4)	ME1189974	0.85	0.97	1.21
Hydroxyphenyllactic acid	ME1189866	1.29	0.98	0.66
Phenylpropionylglycine	ME1190085	1.26	0.99	0.69
N-Butyrylglycine	ME1190057	1.20	0.93	0.82
Xanthosine	ME1190072	1.19	0.94	0.83
Pimelic acid	ME1189831	1.21	0.98	0.76
Tiglylglycine	ME1190087	1.21	1.00	0.74
N-Lactoyltyrosine	ME1189935	1.22	0.94	0.78
Mevalonic acid	ME1189820	1.25	0.95	0.74
Xanthurenic acid	ME1190073	1.25	0.93	0.76
Cytidine	ME1190029	1.06	1.01	0.92
N-Acetylglutamic acid	ME1190082	1.07	1.01	0.91
Pantothenic acid	ME1190062	1.09	1.00	0.88
Glutaric acid	ME1189810	1.06	1.04	0.89
Phenol glucuronide	ME1189944	1.09	1.02	0.87
Glycerophosphoinositol	ME1189968	1.08	1.03	0.87
M2X-RT30MZ157	ME1189827	1.07	1.03	0.88
Kynurenic acid	ME1190038	1.11	1.04	0.83
N1-Methyl-2-pyridone-5-carboxamide	ME1190059	1.08	1.09	0.82
2-Aminohippuric acid	ME1189883	1.07	1.06	0.86
Ribonic acid+Xylonate	ME1189836	1.08	1.06	0.85
M2X-RT67MZ179	ME1189860	1.20	1.04	0.71
Daidzein	ME1190030	1.13	1.14	0.70
Hypoxanthine	ME1190034	1.14	1.11	0.72
Suberic acid(FFA(8:0-DC)	ME1189854	1.15	1.03	0.79
Octanoylglucuronide 2	ME1189966	1.15	1.08	0.74
Indoleacetyl glutamine	ME1189962	1.12	1.07	0.78
N-Acetyl-L-phenylalanine	ME1190048	1.13	1.09	0.76
Androgen C19H30O2 O-glucuronide (4)	ME1189999	1.30	0.70	0.91
M2X-RT230MZ249	ME1189934	1.31	0.71	0.89
Anserine	ME1189924	1.27	0.75	0.90
N-Lactoylphenylalanine	ME1189922	1.27	0.73	0.92
7-Methyluric acid	ME1189865	1.26	0.82	0.84
Dodecanedioic acid(FFA(12:0-DC)	ME1189920	1.25	0.84	0.84
Allantoin	ME1189826	1.31	0.74	0.85
Pyrogallol-1-O-sulphate	ME1189896	1.31	0.79	0.81
Aconitic acid	ME1189853	1.11	0.92	0.94
M2X-RT32MZ129	ME1189807	1.10	0.94	0.93
N-Acetyl-L-aspartic acid	ME1190081	1.11	0.93	0.92
1-Methylguanosine	ME1190019	1.08	0.94	0.95
N-Acetylaspartylglutamic acid	ME1190051	1.08	0.92	0.97
Androgen C19H28O2 glucuronide (2)	ME1189994	1.18	0.89	0.87
Methionine sulfoxide	ME1189835	1.18	0.87	0.90
Urocanic acid	ME1190070	1.14	0.88	0.94
Androgen C19H28O2 glucuronide (1)	ME1189993	1.15	0.86	0.95
Glycerol 3-phosphate	ME1189848	1.14	0.87	0.95
2-Hydroxyglutaric acid	ME1189819	1.16	0.90	0.89
Phenol sulphate	ME1189852	1.15	0.92	0.89
Phe-Pro	ME1190064	1.13	0.90	0.94
Acetylcarnosine	ME1190026	1.14	0.91	0.91
Oxoadipic acid	ME1189830	1.14	0.90	0.92
16a-hydroxy DHEA 3-sulfate	ME1189978	1.12	0.81	1.03
Steroid-C21H34O3 disulfate 3	ME1189933	1.14	0.76	1.05
Androgen C19H28O3 O-glucuronide (1)	ME1190005	1.18	0.75	1.01
Tetradecyl sulfate	ME1189956	1.16	0.77	1.02
Androgen C19H30O2 O-glucuronide (2)	ME1189996	1.23	0.72	0.99
Oxoglutaric acid	ME1189816	1.22	0.76	0.95
L-Threonine	ME1190044	1.16	0.81	0.98
Hydroquinone	ME1189797	1.19	0.83	0.92
Ascorbic acid-2-sulfate	ME1189937	1.19	0.81	0.94
Vanilpyruvic acid	ME1189903	1.19	0.82	0.93
D-Ribose	ME1189822	1.02	1.15	0.83
L-Tyrosine	ME1190046	1.00	1.18	0.84
Vanillylmandelic acid	ME1189887	0.97	1.20	0.84
Androgen C19H28O3 O-glucuronide (3)	ME1190007	1.06	1.15	0.79
Hexanoylglutamine	ME1189927	1.03	1.20	0.77
N-Formyl-L-methionine	ME1189857	0.93	1.34	0.77
L-Alanine	ME1190016	0.91	1.35	0.78
2-Hydroxy-3-methylbutyric acid+3-Hydroxy-3-methylbutyric acid	ME1189802	0.90	1.36	0.78
Guanosine	ME1190033	0.90	1.36	0.78
M2X-RT177MZ123	ME1189804	0.94	1.20	0.89
Threonic acid	ME1189815	0.95	1.23	0.85
Hydantoin-5-propionic acid	ME1189849	0.92	1.23	0.88
5-Methyluridine	ME1189938	0.92	1.25	0.86
Deoxyribose 5-phosphate	ME1189907	0.91	1.26	0.88
N-Acetyltaurine	ME1189844	0.91	1.26	0.87
Imidazolelactic acid	ME1190079	0.96	1.28	0.79
Pelargonic acid(FFA(9:0)	ME1189828	0.98	1.29	0.76
L-Glutamic acid	ME1189818	0.91	1.30	0.83
L-Aspartic acid	ME1189812	0.93	1.26	0.84
Gluconolactone	ME1189858	0.94	1.27	0.82
Orotidine	ME1189954	0.95	1.27	0.81
5,6-Dihydrouridine	ME1189929	0.87	1.23	0.95
Levulinic acid	ME1189799	0.86	1.22	0.97
Phe-Hyp	ME1190063	0.86	1.21	0.97
Bromo-tryptophan	ME1189949	0.88	1.20	0.96
Sulfate	ME1190017	0.87	1.21	0.96
Uric acid	ME1189845	0.88	1.28	0.89
Pseudouridine+Uridine	ME1189926	0.86	1.26	0.93
L-Phenylalanine	ME1190043	0.84	1.29	0.94
5-Hydroxyindoleacetic acid	ME1190024	0.84	1.28	0.93
N-Acetyltyrosine	ME1190055	0.84	1.28	0.94
3-indoxyl sulfate	ME1189906	0.92	1.17	0.94
4-Methylcatechol 1-sulfate	ME1189893	0.94	1.16	0.92
Ribose 5-phosphate	ME1189918	0.93	1.16	0.93
2-Methylcitric acid	ME1189897	0.93	1.16	0.93
M2X-RT161MZ183	ME1189868	0.93	1.16	0.93
O-Sulfotyrosine	ME1189940	0.95	1.15	0.92
M2X-RT413MZ424(containing nitrate)	ME1189985	0.94	1.14	0.94
3-Hydroxymethylglutaric acid	ME1189832	0.95	1.14	0.93
1,5-Anhydrosorbitol	ME1189834	0.96	1.13	0.93
N4-Acetylcytidine	ME1189952	0.95	1.13	0.93
Tryptophan 2-C-mannoside	ME1190069	0.95	1.13	0.94
Palmitoylethanolamide	ME1190061	0.99	1.07	0.94
2-Methylguanosine	ME1190021	1.00	1.12	0.89
Indole-3-carboxaldehyde	ME1190035	1.01	1.10	0.90
4-Acetamidobutanoic acid	ME1190022	0.98	1.10	0.92
5-L-Glutamyl-taurine	ME1189936	0.97	1.13	0.91
Indoxyl glucuronide	ME1189963	0.97	1.12	0.93
M2X-RT36MZ189	ME1189875	0.92	1.14	0.97
Phosphate	ME1190018	0.92	1.11	0.99
Leu-Hyp	ME1190047	0.89	1.17	0.98
N-Acetylglucosamine sulfate	ME1189960	0.88	1.14	1.01
Fumaric acid	ME1189798	0.91	1.10	1.02
M2X-RT367MZ165	ME1189842	0.89	1.09	1.05
S-Adenosylhomocysteine	ME1190068	0.89	1.10	1.04
5^-Methylthioadenosine	ME1190023	0.86	1.10	1.07
Glucaric acid	ME1189902	0.84	1.14	1.07
M2X-RT35MZ217	ME1189911	0.57	1.29	1.26
M2X-RT386MZ165	ME1189843	0.74	1.29	1.04
Nicotinamide ribotide	ME1189904	0.72	1.26	1.10
Androsterone sulfate (2)	ME1189973	0.53	1.61	1.01
gamma-Glu-Phe	ME1190074	0.62	1.48	1.02
p-Cresol glucuronide	ME1189951	0.65	1.48	0.98
4-Deoxythreonic acid	ME1189803	0.82	1.42	0.83
Glucose+myo-Inositol	ME1189861	0.83	1.39	0.85
gamma-Glu-Gly	ME1189894	0.80	1.41	0.86
N-Alpha-acetyllysine	ME1189872	0.81	1.39	0.87
N-Acetylasparagine	ME1190050	0.74	1.39	0.96
Aldosterone 18-glucuronide	ME1190011	0.78	1.38	0.91
Glucuronic acid	ME1189882	0.75	1.42	0.92
2^-O-Methyluridine	ME1189939	0.76	1.40	0.92
Taurine	ME1190086	0.77	1.41	0.91
M2X-RT300MZ377	ME1189976	0.79	1.40	0.89
N-Acetylleucine	ME1189850	0.77	1.42	0.89
5alpha-Androstan-3beta,17alpha-diol disulfate	ME1189915	0.71	1.48	0.91
Malic acid	ME1189813	0.67	1.51	0.93
N-Acetylneuraminic acid	ME1189964	0.72	1.55	0.84
4-Methyl-2-oxovaleric acid	ME1189809	0.76	1.46	0.87
N-Acetylthreonine	ME1190083	0.73	1.51	0.85
L-Glutamine	ME1190041	0.75	1.50	0.85
L-Tryptophan	ME1190045	0.76	1.48	0.85
Acetylglycine	ME1189800	0.67	1.61	0.84
M2X-RT168MZ206	ME1189900	0.68	1.59	0.85
5alpha-Androstan-3alpha,17alpha-diol disulfate	ME1189916	0.65	1.60	0.87
M2X-RT398MZ363	ME1189970	0.67	1.58	0.87
Indolelactic acid	ME1190080	0.66	1.66	0.80
Ursodeoxycholic acid 3-sulfate	ME1190001	0.67	1.69	0.77
Dehydroepiandrosterone sulfate	ME1189972	0.88	1.46	0.72
L-Histidine	ME1190042	0.77	1.56	0.76
L-Arginine	ME1190039	0.81	1.52	0.75
N5-Acetylornithine	ME1189855	0.80	1.53	0.75
Glyceric acid	ME1189796	0.83	1.58	0.67
Tyramine-O-sulfate	ME1189910	0.79	1.63	0.67
Gluconic acid	ME1189884	0.66	1.84	0.63
5beta-Pregnanediol sulfate	ME1189981	0.47	1.73	0.97
3-Sialyl-N-acetyllactosamine	ME1190014	0.52	1.77	0.87
Deoxyuridine	ME1189917	0.55	1.77	0.84
Adipic acid	ME1189817	0.20	1.12	1.87
Glycoursodeoxycholic acid	ME1189988	0.12	1.08	2.01
Glycitein O-glucuronide (2)	ME1189991	0.44	1.16	1.54
Methionine sulfone	ME1189863	0.29	1.27	1.62
M2X-RT196MZ281	ME1189950	0.12	2.04	1.12
Mannitol+Sorbitol	ME1189867	0.36	1.84	1.01
N-alpha-Acetyl-L-citrulline	ME1190084	0.21	1.89	1.14
Dopamine 3-O-sulfate	ME1189921	0.28	1.87	1.08
Steroid-C21H34O3 disulfate 2	ME1189932	0.26	1.88	1.09
Deoxycholic acid glycine conjugate	ME1189989	0.15	1.63	1.46
Glycodeoxycholate 3-glucuronide	ME1190012	0.26	1.45	1.49
Sulfolithocholylglycine	ME1190009	0.25	1.54	1.43
3beta-Hydroxy-5-cholenoic acid taurine conjugate 3-O-sulfate	ME1189948	0.33	1.68	1.20
4-Pyridoxic acid	ME1190076	0.40	1.52	1.25
Steroid-C21H34O3 disulfate 1	ME1189931	0.50	1.49	1.16

Factors:

F1	Sample source:Urine \| Factor:Health
F2	Sample source:Urine \| Factor:Liver-Gallbladder Damp-Heat
F3	Sample source:Urine \| Factor:Liver Qi Stagnation

Data matrix