Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for (Study ST000899)

Reversed phase NEGATIVE ION MODE (Analysis AN001464)

Metabolite	Structure	F1	F2	F3
N-(2-furoyl)glycine	ME229864	0.13	1.29	0.10
2-methoxyresorcinol sulfate	ME229693	0.31	0.96	2.66
2-hydroxyoctanoate	ME229687	0.97	1.20	0.83
docosatrienoate (22:3n3)	ME229804	1.25	0.58	1.00
2-methoxyacetaminophen glucuronide	ME229691	0.86	0.97	1.08
12-HETE	ME229670	0.70	1.06	1.25
6-oxopiperidine-2-carboxylic acid	ME229757	1.12	0.87	1.01
adrenate (22:4n6)	ME229765	1.57	0.51	0.92
glycerophosphoinositol	ME229823	1.24	0.83	0.93
docosapentaenoate (n6 DPA; 22:5n6)	ME229803	1.24	0.67	1.09
isobutyrylglycine	ME229848	0.90	1.13	0.98
dihomo-linolenate (20:3n3 or n6)	ME229798	1.14	0.84	1.01
gamma-glutamyltyrosine	ME229821	1.17	0.87	0.96
ibuprofen	ME229844	1.66	0.82	0.64
5alpha-androstan-3alpha,17beta-diol monosulfate (2)	ME229748	1.13	0.67	1.18
linoleoyl ethanolamide	ME229856	1.21	0.62	1.17
3-hydroxyoctanoate	ME229709	1.44	0.53	1.02
aconitate [cis or trans]	ME229764	1.24	0.80	0.96
indoleacetate	ME229845	0.73	1.54	0.73
eicosenoate (20:1)	ME229810	1.35	0.42	1.23
lactate	ME229852	1.07	0.96	0.97
glycohyocholate	ME229832	0.46	1.38	1.01
5-bromotryptophan	ME229741	1.12	0.76	1.11
4-hydroxyhippurate	ME229734	0.81	0.73	1.52
1,7-dimethylurate	ME229641	1.23	0.86	0.88
1-docosahexaenoylglycerol (22:6)	ME229647	1.22	0.64	1.14
N-acetyl-beta-alanine	ME229865	1.08	0.81	1.12
methyl-4-hydroxybenzoate sulfate	ME229861	1.37	0.11	1.60
5,6-dihydrothymine	ME229740	1.21	0.69	1.04
1-oleoylglycerol (18:1)	ME229659	1.03	0.95	1.01
2-aminobutyrate	ME229680	1.36	0.62	1.02
N6-succinyladenosine	ME229885	1.11	0.80	1.06
linolenate [alpha or gamma; (18:3n3 or 6)]	ME229855	1.38	0.42	1.19
cytidine	ME229794	0.96	0.81	1.23
7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca)	ME229758	0.95	1.21	0.84
4-vinylphenol sulfate	ME229739	0.64	1.80	0.54
4-methyl-2-oxopentanoate	ME229737	1.25	0.69	1.05
3-hydroxysebacate	ME229711	1.24	0.28	1.17
4-hydroxychlorothalonil	ME229733	1.61	0.80	0.60
17-methylstearate	ME229676	1.15	0.65	1.21
2-stearoyl-GPE (18:0)	ME229698	1.01	0.96	1.03
isovalerate	ME229850	1.28	0.69	1.03
7-methylurate	ME229759	0.69	1.56	0.62
4-methylcatechol sulfate	ME229738	0.27	1.94	0.36
4-androsten-3beta,17beta-diol monosulfate (1)	ME229730	1.10	1.08	0.83
1-stearoyl-GPI (18:0)	ME229665	1.23	0.79	0.99
2-palmitoleoylglycerol (16:1)	ME229696	0.98	0.98	1.04
9-hydroxystearate	ME229761	1.15	0.72	1.12
glycochenodeoxycholate glucuronide (1)	ME229825	0.90	1.47	0.43
benzoate	ME229776	1.00	0.99	1.00
1-linoleoylglycerol (18:2)	ME229652	0.93	1.09	0.99
3-hydroxypyridine sulfate	ME229710	0.38	1.69	0.36
4-acetaminophen sulfate	ME229724	0.29	1.46	0.72
hydroquinone sulfate	ME229841	0.58	1.30	0.61
eugenol sulfate	ME229815	1.16	1.12	0.58
cysteine s-sulfate	ME229793	0.95	1.18	0.87
4-androsten-3beta,17beta-diol disulfate (1)	ME229728	1.21	1.06	0.73
4-androsten-3alpha,17alpha-diol monosulfate (2)	ME229726	0.88	0.95	1.21
1-(1-enyl-stearoyl)-GPE (P-18:0)	ME229642	1.02	0.96	1.02
1-palmitoyl-GPA (16:0)	ME229661	1.10	0.93	0.98
1-linoleoyl-GPA (18:2)	ME229650	0.95	1.06	0.99
caprylate (8:0)	ME229785	1.10	0.91	0.98
glycochenodeoxycholate glucuronide (2)	ME229826	1.41	0.34	0.35
13-methylmyristate	ME229672	1.11	0.71	1.18
catechol sulfate	ME229786	0.27	2.40	0.16
mead acid (20:3n9)	ME229859	1.27	0.67	1.05
17alpha-hydroxypregnenolone sulfate	ME229677	0.82	1.21	0.98
dehydroisoandrosterone sulfate (DHEA-S)	ME229795	1.17	0.96	0.87
acesulfame	ME229762	0.76	2.20	0.24
bilirubin (Z,Z)	ME229779	1.29	0.67	1.04
3-hydroxylaurate	ME229707	1.57	0.53	0.89
glycochenodeoxycholate sulfate	ME229827	0.73	1.52	0.75
caproate (6:0)	ME229784	1.07	0.90	1.02
butyrylglycine	ME229781	0.89	1.20	0.98
1-linoleoyl-GPI (18:2)	ME229651	1.25	0.80	0.96
androsterone sulfate	ME229771	1.23	0.81	0.96
margarate (17:0)	ME229858	1.36	0.54	1.10
dihomo-linoleate (20:2n6)	ME229797	1.42	0.48	1.10
cortisone	ME229792	1.38	0.69	0.94
1-palmitoyl-GPG (16:0)	ME229662	1.06	1.07	0.82
citrate	ME229790	1.32	0.76	0.92
malate	ME229857	1.13	0.77	1.10
glycoursodeoxycholate	ME229835	0.67	1.72	0.52
glycochenodeoxycholate	ME229824	0.62	1.87	0.50
glycerol	ME229822	1.32	0.60	1.08
4-hydroxyphenylacetate	ME229735	0.37	1.36	0.73
3-hydroxyhexanoate	ME229705	1.46	0.44	1.10
3-methyl-2-oxovalerate	ME229716	1.20	0.75	1.05
5alpha-pregnan-3(alpha or beta),20beta-diol disulfate	ME229752	0.36	0.78	1.85
10-nonadecenoate (19:1n9)	ME229667	1.37	0.42	1.21
3-methylhistidine	ME229717	0.80	1.31	0.89
3-methyl-2-oxobutyrate	ME229715	1.25	0.69	1.06
1-palmitoleoylglycerol (16:1)	ME229660	0.98	0.99	1.04
1-methylurate	ME229654	1.04	1.21	0.76
1-oleoyl-GPI (18:1)	ME229658	1.04	1.12	0.84
isovalerylglycine	ME229851	0.61	1.16	0.82
homocitrulline	ME229839	1.42	0.67	0.93
21-hydroxypregnenolone disulfate	ME229699	1.10	0.96	0.94
glycocholenate sulfate	ME229829	1.14	0.73	1.12
gamma-glutamylisoleucine	ME229818	1.15	0.80	1.05
caprate (10:0)	ME229783	1.08	0.90	1.02
dopamine sulfate (2)	ME229806	0.87	1.08	1.06
1,3,7-trimethylurate	ME229638	0.74	1.34	0.80
N-acetylhistidine	ME229869	1.10	0.89	1.01
docosadienoate (22:2n6)	ME229800	1.25	0.53	1.22
N-acetylglycine	ME229868	1.30	0.56	1.14
glycolithocholate	ME229833	0.26	1.88	NA
3-methyl catechol sulfate (1)	ME229714	0.26	1.53	0.47
5alpha-androstan-3alpha,17beta-diol disulfate	ME229746	1.06	0.73	1.21
cinnamoylglycine	ME229789	1.54	0.84	0.51
5alpha-androstan-3beta,17beta-diol monosulfate (2)	ME229751	1.32	0.92	0.74
biliverdin	ME229780	1.32	0.36	1.32
5-hydroxyhexanoate	ME229743	1.02	0.73	1.20
5alpha-androstan-3beta,17beta-diol disulfate	ME229750	1.27	0.84	0.88
10-undecenoate (11:1n1)	ME229668	1.12	0.68	1.20
1-methylhistidine	ME229653	1.22	0.73	1.04
1-dihomo-linoleoylglycerol (20:2)	ME229646	1.11	0.93	0.96
hexadecanedioate	ME229837	1.44	0.35	1.21
guanosine	ME229836	1.15	0.96	0.89
docosahexaenoate (DHA; 22:6n3)	ME229801	1.38	0.51	1.11
alpha-hydroxyisovalerate	ME229768	1.19	0.95	0.87
2-arachidonoylglycerol (20:4)	ME229682	1.13	0.91	0.96
1-methylxanthine	ME229655	0.81	1.18	0.99
13-HODE + 9-HODE	ME229671	0.98	0.36	1.65
1-arachidonoyl-GPI (20:4)	ME229643	1.29	0.75	0.96
N-acetylglutamine	ME229867	1.02	0.91	1.06
aspartate	ME229774	1.10	0.94	0.96
1-oleoyl-GPA (18:1)	ME229657	1.05	0.95	1.02
2-aminoadipate	ME229679	1.26	0.82	0.92
3-hydroxyhippurate	ME229706	0.22	1.35	0.12
docosapentaenoate (n3 DPA; 22:5n3)	ME229802	1.41	0.53	1.06
deoxycholate	ME229796	1.25	1.52	0.23
eicosanodioate	ME229808	0.91	1.08	1.01
C-glycosyltryptophan	ME229782	1.16	0.75	1.09
1,5-anhydroglucitol (1,5-AG)	ME229640	1.15	0.72	1.13
15-methylpalmitate	ME229673	1.22	0.60	1.18
inosine	ME229847	1.00	0.96	1.04
glycocholate	ME229828	0.42	1.89	0.69
gamma-CEHC glucuronide	ME229817	0.97	1.01	NA
gamma-CEHC	ME229816	0.94	1.47	0.59
alpha-hydroxyisocaproate	ME229767	1.27	0.67	1.06
6-hydroxyindole sulfate	ME229756	0.57	1.94	0.53
1,2,3-benzenetriol sulfate (2)	ME229637	1.23	0.91	0.94
4-hydroxyphenylpyruvate	ME229736	1.08	1.04	0.87
arachidonate (20:4n6)	ME229773	1.24	0.79	0.97
acisoga	ME229763	1.14	0.61	1.20
arachidate (20:0)	ME229772	1.00	0.75	1.25
I-urobilinogen	ME229843	1.21	0.84	0.74
4-ethylphenylsulfate	ME229732	0.53	1.51	0.91
2-hydroxypalmitate	ME229688	1.15	0.73	1.12
1-palmitoylglycerol (16:0)	ME229664	1.04	0.96	0.99
2-hydroxydecanoate	ME229685	0.92	1.24	0.85
N-acetylcitrulline	ME229866	0.78	1.26	1.05
hippurate	ME229838	0.73	1.75	0.51
gamma-glutamyltryptophan	ME229820	1.19	0.77	1.01
chenodeoxycholate	ME229788	0.95	1.71	0.34
beta-hydroxyisovalerate	ME229777	0.65	1.83	0.52
5-oxoproline	ME229745	1.08	0.81	1.11
2-methoxyacetaminophen sulfate	ME229692	0.99	1.03	0.96
5alpha-pregnan-3beta,20beta-diol monosulfate (1)	ME229755	0.30	0.87	1.99
1-dihomo-linolenylglycerol (20:3)	ME229645	0.93	1.09	0.98
1-palmitoyl-GPI (16:0)	ME229663	1.18	0.87	0.95
dodecanedioate	ME229805	1.22	0.48	1.30
1-hydroxy-2-naphthalenecarboxylate	ME229648	NA	0.02	1.33
2-aminophenol sulfate	ME229681	0.33	1.14	0.71
linoleate (18:2n6)	ME229854	1.31	0.56	1.13
3-hydroxymyristate	ME229708	1.57	0.57	0.86
N6-acetyllysine	ME229883	1.16	0.82	1.02
laurate (12:0)	ME229853	1.06	0.87	1.07
glycodeoxycholate	ME229830	0.76	1.97	0.32
azelate (nonanedioate)	ME229775	1.06	0.63	1.31
3-(4-hydroxyphenyl)lactate	ME229701	1.21	0.81	0.98
3-hydroxydecanoate	ME229704	1.52	0.53	0.96
myristoleate (14:1n5)	ME229863	1.53	0.44	1.03
erucate (22:1n9)	ME229812	1.15	0.58	1.27
alpha-ketobutyrate	ME229769	1.38	0.54	0.95
epiandrosterone sulfate	ME229811	1.37	0.76	0.87
glycodeoxycholate sulfate	ME229831	0.94	1.47	0.54
3-methoxycatechol sulfate (2)	ME229713	1.23	0.91	1.02
5alpha-androstan-3alpha,17beta-diol monosulfate (1)	ME229747	1.21	0.90	0.87
methyl glucopyranoside (alpha + beta)	ME229860	1.19	0.87	0.88
2-palmitoylglycerol (16:0)	ME229697	1.04	1.00	0.96
2-linoleoylglycerol (18:2)	ME229690	0.88	1.15	0.97
2-hydroxy-3-methylvalerate	ME229683	1.07	1.06	0.87
1-arachidonylglycerol (20:4)	ME229644	1.17	0.88	0.95
1-myristoylglycerol (14:0)	ME229656	0.75	1.38	0.87
glycolithocholate sulfate	ME229834	1.42	0.94	0.58
9,10-DiHOME	ME229760	0.75	0.29	1.96
4-androsten-3beta,17beta-diol monosulfate (2)	ME229731	1.01	1.18	0.82
3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF)	ME229703	1.50	0.26	1.23
2-oleoylglycerol (18:1)	ME229695	1.06	0.87	1.07
3b-hydroxy-5-cholenoic acid	ME229720	1.21	0.74	0.91
3-phenylpropionate (hydrocinnamate)	ME229719	0.83	1.13	0.81
10-heptadecenoate (17:1n7)	ME229666	1.51	0.45	1.04
ethyl glucuronide	ME229813	0.17	10.00	0.34
DSGEGDFXAEGGGVR	ME229807	1.03	0.86	1.11
5-dodecenoate (12:1n7)	ME229742	1.53	0.48	0.99
andro steroid monosulfate (1)	ME229770	1.13	0.83	1.01
5-methyluridine (ribothymidine)	ME229744	1.10	0.82	1.07
1-linolenoylglycerol (18:3)	ME229649	0.93	1.11	0.96
cortisol	ME229791	1.40	0.57	1.01
N6-carbamoylthreonyladenosine	ME229884	1.15	0.77	1.08
2-hydroxystearate	ME229689	1.14	0.77	1.09
3-indoxyl sulfate	ME229712	0.63	1.83	0.58
bilirubin (E,E)	ME229778	1.34	0.60	1.07
alpha-hydroxycaproate	ME229766	1.00	1.08	0.93
3-(N-acetyl-L-cystein-S-yl) acetaminophen	ME229702	0.62	1.22	0.77
5alpha-androstan-3beta,17alpha-diol disulfate	ME229749	1.44	0.57	0.92
5alpha-pregnan-3beta,20alpha-diol disulfate	ME229753	0.56	1.07	1.37
etiocholanolone glucuronide	ME229814	1.31	0.73	0.94
isoeugenol sulfate	ME229849	0.47	1.34	0.84
3-methylxanthine	ME229718	0.82	1.39	0.75
4-acetamidobutanoate	ME229721	1.18	0.83	0.99
12,13-DiHOME	ME229669	0.81	0.46	1.74
2^-deoxyuridine	ME229678	1.36	0.56	1.05
4-acetamidophenylglucuronide	ME229723	0.36	1.47	0.63
16a-hydroxy DHEA 3-sulfate	ME229675	1.30	0.68	1.01
16-hydroxypalmitate	ME229674	1.29	0.58	1.12
2-methylcitrate/homocitrate	ME229694	1.12	0.91	0.98
3,7-dimethylurate	ME229700	0.65	1.33	0.54
4-androsten-3beta,17beta-diol disulfate (2)	ME229729	1.17	0.83	0.99
2-hydroxyhippurate (salicylurate)	ME229686	0.35	0.20	2.49
2-hydroxyacetaminophen sulfate	ME229684	0.78	1.36	0.69
hypoxanthine	ME229842	1.05	0.69	1.26
1,3-dimethylurate	ME229639	1.13	0.92	0.91
myristate (14:0)	ME229862	1.30	0.60	1.10
5alpha-pregnan-3beta,20alpha-diol monosulfate (2)	ME229754	0.30	1.13	1.87
gamma-glutamylmethionine	ME229819	1.10	0.97	0.92
4-androsten-3alpha,17alpha-diol monosulfate (3)	ME229727	0.96	0.95	1.09
4-acetamidophenol	ME229722	0.22	1.44	0.78
indolelactate	ME229846	1.04	1.08	0.88
4-allylphenol sulfate	ME229725	1.91	0.47	0.62
eicosapentaenoate (EPA; 20:5n3)	ME229809	1.30	0.58	1.12

Factors:

F1	Type:Control
F2	Type:Crohn disease
F3	Type:Ulcerative Colitis

Data matrix