Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for Alterations in Lipid, Amino Acid, and Energy Metabolism Distinguish Crohn Disease from Ulcerative Colitis and Control Subjects by Serum Metabolomic Profiling (Study ST000899)

Reversed phase POSITIVE ION MODE (Analysis AN001462)

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

Factors:

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

Data matrix