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
ethyl glucuronide	ME229813	0.17	10.00	0.34
3-hydroxydecanoate	ME229704	1.52	0.53	0.96
taurocholenate sulfate	ME229930	1.53	0.56	0.91
3-hydroxymyristate	ME229708	1.57	0.57	0.86
3-hydroxylaurate	ME229707	1.57	0.53	0.89
adrenate (22:4n6)	ME229765	1.57	0.51	0.92
tetradecanedioate	ME229934	1.62	0.33	1.04
thymol sulfate	ME229936	1.60	0.34	1.07
3-hydroxyhexanoate	ME229705	1.46	0.44	1.10
dihomo-linoleate (20:2n6)	ME229797	1.42	0.48	1.10
5-dodecenoate (12:1n7)	ME229742	1.53	0.48	0.99
myristoleate (14:1n5)	ME229863	1.53	0.44	1.03
10-heptadecenoate (17:1n7)	ME229666	1.51	0.45	1.04
palmitoleate (16:1n7)	ME229899	1.50	0.45	1.06
cortisone	ME229792	1.38	0.69	0.94
homocitrulline	ME229839	1.42	0.67	0.93
epiandrosterone sulfate	ME229811	1.37	0.76	0.87
citrate	ME229790	1.32	0.76	0.92
1-arachidonoyl-GPI (20:4)	ME229643	1.29	0.75	0.96
etiocholanolone glucuronide	ME229814	1.31	0.73	0.94
docosatrienoate (22:3n3)	ME229804	1.25	0.58	1.00
5,6-dihydrothymine	ME229740	1.21	0.69	1.04
N-oleoyltaurine	ME229881	1.21	0.65	1.05
docosapentaenoate (n6 DPA; 22:5n6)	ME229803	1.24	0.67	1.09
palmitate (16:0)	ME229897	1.27	0.64	1.09
3-methyl-2-oxobutyrate	ME229715	1.25	0.69	1.06
4-methyl-2-oxopentanoate	ME229737	1.25	0.69	1.05
alpha-hydroxyisocaproate	ME229767	1.27	0.67	1.06
mead acid (20:3n9)	ME229859	1.27	0.67	1.05
16a-hydroxy DHEA 3-sulfate	ME229675	1.30	0.68	1.01
bilirubin (Z,Z)	ME229779	1.29	0.67	1.04
isovalerate	ME229850	1.28	0.69	1.03
oleate/vaccenate (18:1)	ME229891	1.33	0.53	1.13
docosahexaenoate (DHA; 22:6n3)	ME229801	1.38	0.51	1.11
margarate (17:0)	ME229858	1.36	0.54	1.10
16-hydroxypalmitate	ME229674	1.29	0.58	1.12
eicosapentaenoate (EPA; 20:5n3)	ME229809	1.30	0.58	1.12
linoleate (18:2n6)	ME229854	1.31	0.56	1.13
N-acetylglycine	ME229868	1.30	0.56	1.14
myristate (14:0)	ME229862	1.30	0.60	1.10
bilirubin (E,E)	ME229778	1.34	0.60	1.07
glycerol	ME229822	1.32	0.60	1.08
5alpha-androstan-3beta,17alpha-diol disulfate	ME229749	1.44	0.57	0.92
alpha-ketobutyrate	ME229769	1.38	0.54	0.95
3-hydroxyoctanoate	ME229709	1.44	0.53	1.02
docosapentaenoate (n3 DPA; 22:5n3)	ME229802	1.41	0.53	1.06
2^-deoxyuridine	ME229678	1.36	0.56	1.05
2-aminobutyrate	ME229680	1.36	0.62	1.02
cortisol	ME229791	1.40	0.57	1.01
stearidonate (18:4n3)	ME229924	1.39	0.59	1.02
docosadienoate (22:2n6)	ME229800	1.25	0.53	1.22
dodecanedioate	ME229805	1.22	0.48	1.30
3-hydroxysebacate	ME229711	1.24	0.28	1.17
3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF)	ME229703	1.50	0.26	1.23
biliverdin	ME229780	1.32	0.36	1.32
hexadecanedioate	ME229837	1.44	0.35	1.21
eicosenoate (20:1)	ME229810	1.35	0.42	1.23
10-nonadecenoate (19:1n9)	ME229667	1.37	0.42	1.21
linolenate [alpha or gamma; (18:3n3 or 6)]	ME229855	1.38	0.42	1.19
octadecanedioate	ME229890	1.08	0.47	1.43
sebacate (decanedioate)	ME229922	1.24	0.31	1.45
5alpha-androstan-3beta,17beta-diol monosulfate (2)	ME229751	1.32	0.92	0.74
I-urobilinogen	ME229843	1.21	0.84	0.74
4-androsten-3beta,17beta-diol disulfate (1)	ME229728	1.21	1.06	0.73
eugenol sulfate	ME229815	1.16	1.12	0.58
N-acetylcitrulline	ME229866	0.78	1.26	1.05
17alpha-hydroxypregnenolone sulfate	ME229677	0.82	1.21	0.98
1-methylxanthine	ME229655	0.81	1.18	0.99
butyrylglycine	ME229781	0.89	1.20	0.98
2-linoleoylglycerol (18:2)	ME229690	0.88	1.15	0.97
isobutyrylglycine	ME229848	0.90	1.13	0.98
alpha-hydroxycaproate	ME229766	1.00	1.08	0.93
pregnen-diol disulfate	ME229912	0.99	1.07	0.94
2-methoxyacetaminophen sulfate	ME229692	0.99	1.03	0.96
xanthosine	ME229947	0.99	1.06	0.97
1-linoleoyl-GPA (18:2)	ME229650	0.95	1.06	0.99
eicosanodioate	ME229808	0.91	1.08	1.01
1-linolenoylglycerol (18:3)	ME229649	0.93	1.11	0.96
1-dihomo-linolenylglycerol (20:3)	ME229645	0.93	1.09	0.98
1-linoleoylglycerol (18:2)	ME229652	0.93	1.09	0.99
2-methoxyacetaminophen glucuronide	ME229691	0.86	0.97	1.08
dopamine sulfate (2)	ME229806	0.87	1.08	1.06
indolelactate	ME229846	1.04	1.08	0.88
tricosenoate (23:1)	ME229938	1.09	1.06	0.86
2-hydroxy-3-methylvalerate	ME229683	1.07	1.06	0.87
4-hydroxyphenylpyruvate	ME229736	1.08	1.04	0.87
phenyllactate (PLA)	ME229905	1.11	1.10	0.79
1-palmitoyl-GPG (16:0)	ME229662	1.06	1.07	0.82
4-androsten-3beta,17beta-diol monosulfate (1)	ME229730	1.10	1.08	0.83
3-phenylpropionate (hydrocinnamate)	ME229719	0.83	1.13	0.81
tauroursodeoxycholate	ME229933	0.84	1.18	0.80
2-hydroxydecanoate	ME229685	0.92	1.24	0.85
pipecolate	ME229908	0.93	1.23	0.85
2-hydroxyoctanoate	ME229687	0.97	1.20	0.83
7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca)	ME229758	0.95	1.21	0.84
paraxanthine	ME229902	0.91	1.16	0.90
cysteine s-sulfate	ME229793	0.95	1.18	0.87
proline	ME229914	0.98	1.15	0.87
1-methylurate	ME229654	1.04	1.21	0.76
1-oleoyl-GPI (18:1)	ME229658	1.04	1.12	0.84
4-androsten-3beta,17beta-diol monosulfate (2)	ME229731	1.01	1.18	0.82
S-adenosylhomocysteine (SAH)	ME229919	1.03	0.53	1.12
erucate (22:1n9)	ME229812	1.15	0.58	1.27
1-docosahexaenoylglycerol (22:6)	ME229647	1.22	0.64	1.14
15-methylpalmitate	ME229673	1.22	0.60	1.18
linoleoyl ethanolamide	ME229856	1.21	0.62	1.17
N-linoleoylglycine	ME229880	1.12	0.59	1.15
13-methylmyristate	ME229672	1.11	0.71	1.18
nonadecanoate (19:0)	ME229886	1.11	0.70	1.19
10-undecenoate (11:1n1)	ME229668	1.12	0.68	1.20
5alpha-androstan-3alpha,17beta-diol monosulfate (2)	ME229748	1.13	0.67	1.18
acisoga	ME229763	1.14	0.61	1.20
stearate (18:0)	ME229923	1.17	0.66	1.17
17-methylstearate	ME229676	1.15	0.65	1.21
N-palmitoylglycine	ME229882	1.15	0.65	1.20
azelate (nonanedioate)	ME229775	1.06	0.63	1.31
suberate (octanedioate)	ME229925	1.03	0.60	1.35
cytidine	ME229794	0.96	0.81	1.23
hypoxanthine	ME229842	1.05	0.69	1.26
arachidate (20:0)	ME229772	1.00	0.75	1.25
5alpha-androstan-3alpha,17beta-diol disulfate	ME229746	1.06	0.73	1.21
5-hydroxyhexanoate	ME229743	1.02	0.73	1.20
4-androsten-3alpha,17alpha-diol monosulfate (2)	ME229726	0.88	0.95	1.21
N-formylphenylalanine	ME229879	0.98	0.89	1.11
phosphoethanolamine	ME229907	0.97	0.89	1.14
4-androsten-3alpha,17alpha-diol monosulfate (3)	ME229727	0.96	0.95	1.09
pregn steroid monosulfate	ME229909	0.94	0.94	1.12
2-palmitoylglycerol (16:0)	ME229697	1.04	1.00	0.96
lactate	ME229852	1.07	0.96	0.97
N-acetylphenylalanine	ME229873	1.08	0.95	0.97
1-palmitoylglycerol (16:0)	ME229664	1.04	0.96	0.99
palmitic amide	ME229898	1.05	0.97	0.98
1-oleoylglycerol (18:1)	ME229659	1.03	0.95	1.01
1-oleoyl-GPA (18:1)	ME229657	1.05	0.95	1.02
pregnenolone sulfate	ME229913	0.95	1.01	1.04
inosine	ME229847	1.00	0.96	1.04
phosphate	ME229906	1.01	0.97	1.02
1-(1-enyl-stearoyl)-GPE (P-18:0)	ME229642	1.02	0.96	1.02
2-stearoyl-GPE (18:0)	ME229698	1.01	0.96	1.03
1-palmitoleoylglycerol (16:1)	ME229660	0.98	0.99	1.04
2-palmitoleoylglycerol (16:1)	ME229696	0.98	0.98	1.04
benzoate	ME229776	1.00	0.99	1.00
N-acetyltryptophan	ME229875	0.99	1.00	1.02
uracil	ME229940	1.05	0.92	1.01
caprate (10:0)	ME229783	1.08	0.90	1.02
caproate (6:0)	ME229784	1.07	0.90	1.02
2-arachidonoylglycerol (20:4)	ME229682	1.13	0.91	0.96
2-methylcitrate/homocitrate	ME229694	1.12	0.91	0.98
1-dihomo-linoleoylglycerol (20:2)	ME229646	1.11	0.93	0.96
aspartate	ME229774	1.10	0.94	0.96
1-palmitoyl-GPA (16:0)	ME229661	1.10	0.93	0.98
caprylate (8:0)	ME229785	1.10	0.91	0.98
N-acetyltyrosine	ME229876	1.13	0.88	0.98
6-oxopiperidine-2-carboxylic acid	ME229757	1.12	0.87	1.01
N-acetylhistidine	ME229869	1.10	0.89	1.01
oxalate (ethanedioate)	ME229894	1.11	0.89	1.00
guanosine	ME229836	1.15	0.96	0.89
alpha-hydroxyisovalerate	ME229768	1.19	0.95	0.87
dehydroisoandrosterone sulfate (DHEA-S)	ME229795	1.17	0.96	0.87
1,3-dimethylurate	ME229639	1.13	0.92	0.91
21-hydroxypregnenolone disulfate	ME229699	1.10	0.96	0.94
gamma-glutamylmethionine	ME229819	1.10	0.97	0.92
N-acetyltaurine	ME229874	1.10	0.98	0.92
gamma-glutamylisoleucine	ME229818	1.15	0.80	1.05
uridine	ME229942	1.14	0.79	1.07
palmitoyl ethanolamide	ME229900	1.16	0.76	1.08
C-glycosyltryptophan	ME229782	1.16	0.75	1.09
N-acetylmethionine	ME229872	1.17	0.75	1.08
N6-carbamoylthreonyladenosine	ME229884	1.15	0.77	1.08
2-hydroxystearate	ME229689	1.14	0.77	1.09
malate	ME229857	1.13	0.77	1.10
xanthine	ME229946	1.16	0.73	1.11
1,5-anhydroglucitol (1,5-AG)	ME229640	1.15	0.72	1.13
9-hydroxystearate	ME229761	1.15	0.72	1.12
2-hydroxypalmitate	ME229688	1.15	0.73	1.12
glycocholenate sulfate	ME229829	1.14	0.73	1.12
pantothenate	ME229901	1.09	0.77	1.13
5-bromotryptophan	ME229741	1.12	0.76	1.11
pseudouridine	ME229917	1.12	0.76	1.12
5-oxoproline	ME229745	1.08	0.81	1.11
N-acetyl-beta-alanine	ME229865	1.08	0.81	1.12
N6-succinyladenosine	ME229885	1.11	0.80	1.06
5-methyluridine (ribothymidine)	ME229744	1.10	0.82	1.07
N-acetylisoleucine	ME229870	1.11	0.83	1.06
N-acetylglutamine	ME229867	1.02	0.91	1.06
DSGEGDFXAEGGGVR	ME229807	1.03	0.86	1.11
thyroxine	ME229937	1.07	0.87	1.06
2-oleoylglycerol (18:1)	ME229695	1.06	0.87	1.07
laurate (12:0)	ME229853	1.06	0.87	1.07
1-methylhistidine	ME229653	1.22	0.73	1.04
vanillylmandelate (VMA)	ME229945	1.21	0.76	1.03
3-methyl-2-oxovalerate	ME229716	1.20	0.75	1.05
O-sulfo-L-tyrosine	ME229889	1.19	0.76	1.06
N6-acetyllysine	ME229883	1.16	0.82	1.02
N-acetylleucine	ME229871	1.18	0.81	1.02
N-acetylvaline	ME229877	1.18	0.80	1.02
N-formylmethionine	ME229878	1.19	0.79	1.03
pentadecanoate (15:0)	ME229903	1.18	0.78	1.04
gamma-glutamyltryptophan	ME229820	1.19	0.77	1.01
urate	ME229941	1.19	0.79	1.01
4-acetamidobutanoate	ME229721	1.18	0.83	0.99
4-androsten-3beta,17beta-diol disulfate (2)	ME229729	1.17	0.83	0.99
andro steroid monosulfate (1)	ME229770	1.13	0.83	1.01
dihomo-linolenate (20:3n3 or n6)	ME229798	1.14	0.84	1.01
3b-hydroxy-5-cholenoic acid	ME229720	1.21	0.74	0.91
2-aminoadipate	ME229679	1.26	0.82	0.92
glycerophosphoinositol	ME229823	1.24	0.83	0.93
3-(4-hydroxyphenyl)lactate	ME229701	1.21	0.81	0.98
androsterone sulfate	ME229771	1.23	0.81	0.96
S-methylcysteine	ME229920	1.22	0.82	0.96
1-stearoyl-GPI (18:0)	ME229665	1.23	0.79	0.99
arachidonate (20:4n6)	ME229773	1.24	0.79	0.97
1-linoleoyl-GPI (18:2)	ME229651	1.25	0.80	0.96
aconitate [cis or trans]	ME229764	1.24	0.80	0.96
5alpha-androstan-3beta,17beta-diol disulfate	ME229750	1.27	0.84	0.88
1,7-dimethylurate	ME229641	1.23	0.86	0.88
theophylline	ME229935	1.25	0.86	0.87
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
3-methoxycatechol sulfate (2)	ME229713	1.23	0.91	1.02
1,2,3-benzenetriol sulfate (2)	ME229637	1.23	0.91	0.94
sulfate	ME229927	1.19	0.86	0.95
gamma-glutamyltyrosine	ME229821	1.17	0.87	0.96
1-arachidonylglycerol (20:4)	ME229644	1.17	0.88	0.95
1-palmitoyl-GPI (16:0)	ME229663	1.18	0.87	0.95
saccharin	ME229921	1.60	0.91	0.38
glycolithocholate sulfate	ME229834	1.42	0.94	0.58
cinnamoylglycine	ME229789	1.54	0.84	0.51
4-hydroxychlorothalonil	ME229733	1.61	0.80	0.60
ibuprofen	ME229844	1.66	0.82	0.64
glycochenodeoxycholate glucuronide (2)	ME229826	1.41	0.34	0.35
umbelliferone sulfate	ME229939	1.97	0.42	0.32
4-allylphenol sulfate	ME229725	1.91	0.47	0.62
taurolithocholate 3-sulfate	ME229932	1.75	0.54	0.47
pregnanolone/allopregnanolone sulfate	ME229911	0.23	0.76	1.59
5alpha-pregnan-3beta,20alpha-diol monosulfate (2)	ME229754	0.30	1.13	1.87
5alpha-pregnan-3(alpha or beta),20beta-diol disulfate	ME229752	0.36	0.78	1.85
5alpha-pregnan-3beta,20beta-diol monosulfate (1)	ME229755	0.30	0.87	1.99
12-HETE	ME229670	0.70	1.06	1.25
5alpha-pregnan-3beta,20alpha-diol disulfate	ME229753	0.56	1.07	1.37
4-hydroxyhippurate	ME229734	0.81	0.73	1.52
pregnanediol-3-glucuronide	ME229910	0.56	0.87	1.63
methyl-4-hydroxybenzoate sulfate	ME229861	1.37	0.11	1.60
propyl 4-hydroxybenzoate sulfate	ME229916	1.27	0.08	1.32
9,10-DiHOME	ME229760	0.75	0.29	1.96
12,13-DiHOME	ME229669	0.81	0.46	1.74
13-HODE + 9-HODE	ME229671	0.98	0.36	1.65
catechol sulfate	ME229786	0.27	2.40	0.16
sucrose	ME229926	0.15	2.43	0.30
gamma-CEHC glucuronide	ME229817	0.97	1.01	NA
omeprazole	ME229893	NA	1.24	0.03
3-hydroxyhippurate	ME229706	0.22	1.35	0.12
N-(2-furoyl)glycine	ME229864	0.13	1.29	0.10
glycolithocholate	ME229833	0.26	1.88	NA
ursodeoxycholate	ME229943	0.24	1.75	0.10
4-methylcatechol sulfate	ME229738	0.27	1.94	0.36
3-hydroxypyridine sulfate	ME229710	0.38	1.69	0.36
O-methylcatechol sulfate	ME229888	0.42	1.78	0.31
acesulfame	ME229762	0.76	2.20	0.24
glycodeoxycholate	ME229830	0.76	1.97	0.32
glycocholate	ME229828	0.42	1.89	0.69
glycoursodeoxycholate	ME229835	0.67	1.72	0.52
hippurate	ME229838	0.73	1.75	0.51
3-indoxyl sulfate	ME229712	0.63	1.83	0.58
4-vinylphenol sulfate	ME229739	0.64	1.80	0.54
beta-hydroxyisovalerate	ME229777	0.65	1.83	0.52
6-hydroxyindole sulfate	ME229756	0.57	1.94	0.53
glycochenodeoxycholate	ME229824	0.62	1.87	0.50
p-cresol sulfate	ME229895	0.61	1.91	0.48
deoxycholate	ME229796	1.25	1.52	0.23
chenodeoxycholate	ME229788	0.95	1.71	0.34
phenol sulfate	ME229904	1.04	1.37	0.59
glycochenodeoxycholate glucuronide (1)	ME229825	0.90	1.47	0.43
gamma-CEHC	ME229816	0.94	1.47	0.59
glycodeoxycholate sulfate	ME229831	0.94	1.47	0.54
4-ethylphenylsulfate	ME229732	0.53	1.51	0.91
glycohyocholate	ME229832	0.46	1.38	1.01
isoeugenol sulfate	ME229849	0.47	1.34	0.84
o-cresol sulfate	ME229887	0.52	1.24	0.93
2-hydroxyacetaminophen sulfate	ME229684	0.78	1.36	0.69
3-methylxanthine	ME229718	0.82	1.39	0.75
3-methylhistidine	ME229717	0.80	1.31	0.89
1,3,7-trimethylurate	ME229638	0.74	1.34	0.80
1-myristoylglycerol (14:0)	ME229656	0.75	1.38	0.87
glycochenodeoxycholate sulfate	ME229827	0.73	1.52	0.75
indoleacetate	ME229845	0.73	1.54	0.73
taurocholate	ME229929	0.69	1.43	0.75
taurodeoxycholate	ME229931	0.67	1.47	0.72
taurochenodeoxycholate	ME229928	0.77	1.54	0.57
7-methylurate	ME229759	0.69	1.56	0.62
pyridoxate	ME229918	0.70	1.63	0.68
isovalerylglycine	ME229851	0.61	1.16	0.82
3-(N-acetyl-L-cystein-S-yl) acetaminophen	ME229702	0.62	1.22	0.77
propionylglycine	ME229915	0.67	1.19	0.74
3,7-dimethylurate	ME229700	0.65	1.33	0.54
hydroquinone sulfate	ME229841	0.58	1.30	0.61
2-aminophenol sulfate	ME229681	0.33	1.14	0.71
3-methyl catechol sulfate (1)	ME229714	0.26	1.53	0.47
p-cresol-glucuronide	ME229896	0.24	1.56	0.54
4-acetamidophenol	ME229722	0.22	1.44	0.78
4-acetaminophen sulfate	ME229724	0.29	1.46	0.72
4-acetamidophenylglucuronide	ME229723	0.36	1.47	0.63
4-hydroxyphenylacetate	ME229735	0.37	1.36	0.73
1-hydroxy-2-naphthalenecarboxylate	ME229648	NA	0.02	1.33
2-hydroxyhippurate (salicylurate)	ME229686	0.35	0.20	2.49
2-methoxyresorcinol sulfate	ME229693	0.31	0.96	2.66

Factors:

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

Data matrix