Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for (Study ST000899)

Reversed phase POSITIVE ION MODE (Analysis AN001462)

Metabolite	Structure	F1	F2	F3
gamma-glutamylglutamine	ME229405	1.01	0.97	1.02
cysteinylglycine	ME229394	1.02	1.11	0.86
trans-urocanate	ME229497	1.27	0.39	1.34
N-acetylkynurenine (2)	ME229448	0.72	1.17	1.30
trimethylamine N-oxide	ME229499	0.98	1.19	0.83
cysteine sulfinic acid	ME229392	1.07	0.76	1.17
imidazole propionate	ME229425	0.43	1.22	1.27
cys-gly, oxidized	ME229389	1.02	0.83	1.15
3-methoxytyrosine	ME229358	0.40	0.22	2.38
tryptophan	ME229500	1.08	0.92	1.00
2-piperidinone	ME229353	1.04	1.01	0.95
7-methylxanthine	ME229368	0.55	1.56	0.68
dimethylarginine (SDMA + ADMA)	ME229397	1.18	0.72	1.10
pyroglutamine*	ME229478	0.88	0.73	1.39
2-methylbutyrylcarnitine (C5)	ME229350	1.10	0.93	0.97
N-acetylproline	ME229450	1.09	0.85	1.11
acetylcarnitine	ME229369	1.44	0.49	1.07
adenine	ME229370	0.96	0.90	1.14
leucylalanine	ME229434	1.35	0.96	0.69
N-acetylputrescine	ME229451	1.06	0.84	1.09
4-guanidinobutanoate	ME229362	0.75	1.25	0.99
1-methylguanidine	ME229346	1.02	0.48	1.15
isobutyrylcarnitine	ME229428	0.95	1.19	0.86
phenylacetylglutamine	ME229470	0.50	2.15	0.35
methionine	ME229438	1.12	0.90	0.98
N-methylpipecolate	ME229454	1.02	0.81	1.16
gamma-glutamylhistidine	ME229407	0.97	1.10	0.93
gamma-glutamylvaline	ME229411	1.16	0.81	1.03
methionine sulfoxide	ME229440	1.00	1.13	0.87
phenylacetylcarnitine	ME229469	0.25	1.26	0.17
homostachydrine	ME229421	0.99	1.03	0.98
threonylphenylalanine	ME229493	1.31	0.81	0.87
stachydrine	ME229485	1.42	0.63	0.95
serotonin	ME229484	1.22	1.05	0.73
lidocaine	ME229435	0.93	NA	1.02
tryptophan betaine	ME229501	1.66	0.64	0.71
N1-methyladenosine	ME229458	1.07	0.82	1.11
indoleacetylglutamine	ME229426	0.37	1.29	0.87
3-(cystein-S-yl)acetaminophen	ME229354	0.63	1.00	1.10
valine	ME229504	1.16	0.84	1.01
arginine	ME229375	1.08	0.94	0.98
caffeine	ME229382	0.79	1.25	0.90
glutarylcarnitine (C5)	ME229414	1.33	0.67	1.00
N-acetylasparagine	ME229446	0.95	0.86	1.18
nicotinamide	ME229465	1.04	0.66	1.32
kynurenine	ME229432	1.03	0.90	1.07
2-aminoheptanoate	ME229349	0.99	1.11	0.89
3-hydroxybutyrylcarnitine (2)	ME229357	1.51	0.31	0.98
5-methylthioadenosine (MTA)	ME229366	1.05	0.89	1.05
N-carbamoylaspartate	ME229452	0.80	NA	1.15
N-acetyl-cadaverine	ME229444	0.25	1.04	1.21
homoarginine	ME229420	1.28	0.78	0.94
N-acetylarginine	ME229445	1.05	0.94	1.02
1-methylimidazoleacetate	ME229347	0.97	0.94	1.09
adenosine	ME229371	0.53	1.26	1.19
3-aminoisobutyrate	ME229355	1.36	0.54	1.09
cystine	ME229395	1.15	0.84	1.01
threonine	ME229492	1.08	0.92	1.01
S-1-pyrroline-5-carboxylate	ME229481	1.02	1.15	0.82
5-hydroxylysine	ME229365	1.11	0.87	1.01
N2,N2-dimethylguanosine	ME229460	1.04	0.80	1.17
N4-acetylcytidine	ME229461	0.81	0.82	1.37
xanthurenate	ME229505	1.00	0.93	1.07
gamma-glutamylglycine	ME229406	1.02	0.85	1.13
choline phosphate	ME229385	0.97	0.86	1.16
carnitine	ME229383	1.09	0.92	0.99
4-imidazoleacetate	ME229363	0.96	1.18	0.85
theanine	ME229489	0.32	2.09	0.25
leucine	ME229433	1.18	0.81	1.01
gamma-glutamylalanine	ME229403	0.92	1.29	0.82
N6-carboxymethyllysine	ME229463	1.18	1.12	0.63
phenylalanine	ME229471	1.11	0.90	0.99
creatinine	ME229388	1.10	0.84	1.06
pimeloylcarnitine/3-methyladipoylcarnitine	ME229472	1.00	0.65	1.16
5-hydroxyindoleacetate	ME229364	1.02	1.02	0.96
cysteine	ME229391	1.10	0.97	0.93
propionylcarnitine	ME229476	1.17	0.98	0.85
glycylvaline	ME229417	0.88	1.11	1.13
ornithine	ME229468	1.02	0.98	1.00
gamma-glutamylthreonine	ME229410	0.89	1.03	1.06
N-acetylcarnosine	ME229447	0.97	0.93	1.10
1-methylnicotinamide	ME229348	0.96	1.15	0.89
pro-hydroxy-pro	ME229474	1.16	0.66	1.18
kynurenate	ME229431	1.23	0.74	1.02
dimethylglycine	ME229398	1.04	0.87	1.09
gamma-glutamyl-epsilon-lysine	ME229402	1.08	0.82	1.10
N1-methylinosine	ME229459	0.94	0.79	1.28
theobromine	ME229490	0.41	2.14	0.45
methyl indole-3-acetate	ME229441	0.76	1.64	0.65
cotinine	ME229386	0.59	1.34	0.25
N-acetylneuraminate	ME229449	1.08	0.79	1.13
benzoylcarnitine	ME229376	1.10	0.82	0.98
butyrylcarnitine	ME229381	1.34	0.80	0.86
N1-Methyl-2-pyridone-5-carboxamide	ME229457	0.74	1.39	0.83
hydroxycotinine	ME229422	1.22	0.99	0.82
methionine sulfone	ME229439	1.07	0.82	1.09
ADSGEGDFXAEGGGVR	ME229374	1.00	0.80	1.17
thioproline	ME229491	0.96	1.20	0.84
ectoine	ME229399	0.57	1.22	1.12
3-methylglutarylcarnitine (2)	ME229359	1.38	0.60	1.00
isoleucine	ME229429	1.10	0.91	0.99
adipoylcarnitine	ME229373	1.52	0.20	1.28
lysine	ME229436	1.17	0.83	1.01
prolylglycine	ME229475	0.99	1.05	0.96
gamma-glutamylphenylalanine	ME229409	1.15	0.89	0.96
gamma-glutamylglutamate	ME229404	1.42	0.79	1.05
urea	ME229503	1.15	0.86	0.99
cystathionine	ME229390	1.12	0.92	0.99
N-acetyl-1-methylhistidine	ME229442	1.00	0.68	1.25
succinylcarnitine	ME229487	1.15	0.72	1.09
N-acetyl-aspartyl-glutamate (NAAG)	ME229443	0.74	1.11	1.23
N-ethylglycinexylidide	ME229453	1.61	0.14	0.95
suberoylcarnitine	ME229486	1.13	0.27	1.46
N-methylproline	ME229455	1.17	0.96	0.87
metformin	ME229437	1.59	NA	0.41
sarcosine (N-Methylglycine)	ME229483	1.01	0.99	0.99
3-hydroxybutyrylcarnitine (1)	ME229356	1.60	0.22	1.10
beta-hydroxyisovaleroylcarnitine	ME229378	1.01	0.96	1.03
N6,N6,N6-trimethyllysine	ME229462	0.94	0.77	1.28
deoxycarnitine	ME229396	1.21	0.85	0.94
cysteine-glutathione disulfide	ME229393	1.09	0.51	1.38
indolepropionate	ME229427	0.69	2.04	0.33
S-allylcysteine	ME229482	1.34	1.02	0.70
trigonelline (N^-methylnicotinate)	ME229498	0.66	1.59	0.75
2-methylmalonyl carnitine	ME229351	1.11	0.58	1.16
betaine	ME229379	0.97	0.96	1.07
pyrraline	ME229479	0.70	1.35	0.54
2-oxindole-3-acetate	ME229352	0.42	1.23	0.42
pseudoephedrine	ME229477	0.19	0.91	1.90
beta-alanine	ME229377	0.77	1.04	1.19
betonicine	ME229380	0.51	1.87	0.53
glutamine	ME229413	1.06	0.88	1.06
cotinine N-oxide	ME229387	1.23	1.05	0.61
glycine	ME229416	1.00	0.96	1.04
tyrosine	ME229502	1.12	0.91	0.97
3-ureidopropionate	ME229360	0.83	1.08	1.10
histidine	ME229419	1.05	0.99	0.97
adipate	ME229372	1.29	0.17	1.02
isovalerylcarnitine	ME229430	1.41	0.50	1.09
guanidinosuccinate	ME229418	1.27	0.63	1.03
N6-methyladenosine	ME229464	1.37	0.76	0.95
glutamate	ME229412	1.16	0.84	1.00
taurine	ME229488	1.05	1.08	0.87
glycerol 3-phosphate	ME229415	0.64	1.30	1.06
ergothioneine	ME229400	1.65	0.67	0.68
hypotaurine	ME229424	0.87	0.84	1.29
gamma-glutamylleucine	ME229408	1.19	0.81	1.00
N1,N12-diacetylspermine	ME229456	1.06	0.76	0.99
quinolinate	ME229480	0.94	1.00	1.06
choline	ME229384	1.07	0.87	1.06
tiglylcarnitine	ME229494	1.02	1.09	0.92
7-methylguanine	ME229367	1.06	0.82	1.12
gamma-glutamyl-2-aminobutyrate	ME229401	1.31	0.68	0.97

Factors:

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

Data matrix