Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for Targeted Metabolomic Analysis in Patients with Wilson Disease Reveals Dysregulated Choline, Methionine and Aromatic Amino Acid Metabolism: Implications for Hepatic and Neurological Phenotypes (Study ST001259)

None (Direct infusion) POSITIVE ION MODE (Analysis AN002089)

Metabolite	Structure	F1	F2	F3	F4
Metformin	ME294165	9.79	0.00	0.00	0.00
1-Pentadecanoyl-sn-glycero-3-phosphocholine	ME294235	1.49	4.44	0.88	0.40
Carbamazepine	ME294143	0.00	0.00	0.00	2.77
2-Hydroxycarbamazepine	ME294133	0.00	0.00	0.00	2.54
Omeprazole	ME294171	0.01	0.01	0.04	2.41
Ranitidine	ME294180	0.00	NA	2.20	0.00
1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine	ME294224	0.00	0.00	2.43	0.10
Metronidazole	ME294167	0.03	0.01	2.52	0.02
Hippuric acid	ME294159	2.32	0.96	0.83	0.74
1-(1Z-Octadecenyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine	ME294200	1.84	0.73	0.90	0.87
Caffeine	ME294142	2.01	1.16	0.71	0.93
Piperine	ME294178	1.87	1.01	0.73	0.97
Cotinine	ME294149	0.51	0.24	0.57	1.69
Choline	ME294146	0.37	0.29	1.24	1.09
Cholylglycine	ME294147	0.55	0.22	1.19	1.09
Glycoursodeoxycholic acid	ME294158	0.50	0.29	0.83	1.44
N-Stearoyl-4-sphingenyl-1-O-phosphorylcholine	ME294241	0.39	0.48	0.97	1.31
5-Aminovaleric acid	ME294136	0.25	1.31	1.04	1.16
Deoxycholic acid	ME294152	0.97	0.92	0.53	1.46
1-Lignoceroyl-2-hydroxy-sn-glycero-3-phosphocholine	ME294219	1.44	1.39	0.91	0.88
Sphingosine-1-phosphate	ME294195	1.55	1.48	0.90	0.84
1,2-Dipalmitoleoyl-sn-glycero-3-phosphocholine	ME294209	1.33	1.66	0.97	0.82
Oleoyl L-carnitine	ME294194	1.32	1.54	0.96	0.85
1-(1Z-Hexadecenyl)-sn-glycero-3-phosphocholine	ME294197	1.37	1.50	0.94	0.86
1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine	ME294203	1.33	1.46	0.93	0.88
Phe Phe	ME294176	1.45	1.76	0.85	0.88
Theophylline	ME294183	1.72	1.72	0.79	0.85
4-Aminomethylcyclohexanecarboxylic acid	ME294135	1.40	1.23	0.94	0.89
N-Oleoyl-D-erythro-sphingosylphosphorylcholine	ME294240	1.35	1.23	1.00	0.85
1-Octadecanoyl-2-eicosatetraenoyl-sn-glycero-3-phospho-(1^-myo-inositol)	ME294227	1.24	1.23	0.95	0.94
1-Palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine	ME294232	1.22	1.15	0.96	0.95
1-O-(cis-9-Octadecenyl)-2-O-acetyl-sn-glycero-3-phosphocholine	ME294222	1.28	1.30	0.96	0.90
1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine	ME294236	1.23	1.24	1.01	0.88
Hypoxanthine	ME294161	1.23	1.26	1.01	0.88
1-Methylnicotinamide	ME294131	1.17	1.16	1.07	0.85
1-Octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine	ME294228	1.18	0.99	1.09	0.86
1_D3-1-Methylnicotinamide iSTD	ME294114	1.20	1.12	0.87	1.04
Cholesterol	ME294145	1.11	1.10	1.02	0.93
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine	ME294212	1.13	1.05	0.97	0.98
1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine	ME294214	1.16	1.05	0.96	0.98
Palmitamide	ME294174	1.14	1.19	1.01	0.92
1-Palmitoyllysophosphatidylcholine	ME294234	1.09	1.21	0.98	0.95
9-Octadecenamide	ME294137	1.13	1.25	0.99	0.93
Creatinine	ME294151	1.02	1.16	0.95	1.02
Urea	ME294188	1.10	1.19	0.93	1.00
1-hexadecyl-2-acetyl-glycero-3-phosphocholine	ME294217	1.17	1.43	0.96	0.92
3-O-Hexadecyl-2-O-acetyl-sn-glycero-1-phosphorylcholine	ME294238	1.19	1.40	0.94	0.93
1,2-Ditetradecanoyl-sn-glycero-3-phosphocholine	ME294211	1.09	1.49	0.97	0.92
1-(9Z-Octadecenoyl)-sn-glycero-3-phosphoethanolamine	ME294204	1.15	1.48	0.96	0.91
Tryptophan	ME294186	1.00	1.31	0.96	0.99
1,3-Dicyclohexylurea	ME294130	1.03	1.31	0.89	1.05
Isoleucine	ME294162	0.96	1.30	0.90	1.06
N-Lauroyl-D-erythro-sphingosylphosphorylcholine	ME294239	1.49	1.29	1.08	0.72
Oxindole	ME294173	1.56	1.17	0.94	0.85
TMAO	ME294184	1.53	0.98	0.96	0.87
Gabapentin	ME294156	1.26	0.41	1.11	0.88
1_D3-DL-Aspartic acid iSTD	ME294118	0.67	0.48	1.10	1.09
Ornithine	ME294172	0.65	0.44	1.17	1.04
N-Tetracosenoyl-4-sphingenyl-1-O-phosphorylcholine	ME294242	0.65	0.54	0.95	1.23
1_D9-Choline iSTD	ME294126	0.67	0.59	1.04	1.13
1-Myristoyl-2-stearoyl-sn-glycero-3-phosphocholine	ME294220	0.68	0.57	1.09	1.08
Methionine	ME294166	0.54	0.57	1.10	1.12
2-Amino-1-phenylethanol	ME294132	0.56	0.57	1.04	1.17
Phenylalanine	ME294177	0.55	0.57	1.03	1.18
1_CUDA iSTD	ME294113	0.95	0.80	1.03	1.02
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine	ME294213	0.93	0.70	1.11	0.96
Alanine	ME294139	0.97	0.69	1.07	0.99
1_D9-Caffeine iSTD	ME294125	0.76	0.74	1.05	1.07
1_D3-Creatine iSTD	ME294115	0.76	0.81	1.03	1.08
1_D9-TMAO iSTD	ME294128	0.79	0.78	1.04	1.06
1_15N2-L-Arginine iSTD	ME294112	0.83	0.78	1.04	1.05
1_Val-Tyr-Val iSTD	ME294129	0.84	0.78	1.03	1.06
1-(1Z-Octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine	ME294198	0.88	0.80	0.99	1.08
1-(1Z-Octadecenyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine	ME294199	0.80	0.86	0.98	1.10
1_D3-L-Carnitine iSTD	ME294121	0.81	0.82	0.96	1.13
1_D5-L-Glutamine iSTD	ME294122	0.78	0.64	1.06	1.07
1_D3-DL-Glutamic acid iSTD	ME294119	0.81	0.67	1.01	1.10
1_D9-Crotonobetaine iSTD	ME294127	0.80	0.67	1.02	1.10
3-Methylhistidine	ME294134	0.89	0.56	1.09	1.02
1_D3-Creatinine iSTD	ME294116	0.86	0.67	1.07	1.03
1_D3-DL-Alanine iSTD	ME294117	0.92	0.63	1.03	1.06
1-(9Z-Octadecenoyl)-2-tetradecanoyl-sn-glycero-3-phosphocholine	ME294202	0.63	0.90	1.17	0.97
Tyrosine	ME294187	0.74	0.77	1.12	1.01
1_D9-Butyrobetaine iSTD	ME294124	0.70	0.78	1.21	0.93
N.epsilon.-Methyl-L-lysine	ME294168	0.68	0.78	1.20	0.94
Sotalol	ME294181	0.56	0.66	1.17	1.03
1-Hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine	ME294215	0.68	0.59	1.23	0.95
Histidine	ME294160	0.78	0.62	1.17	0.97
1-Palmitoyl-2-myristoyl-sn-glycero-3-phosphocholine	ME294233	0.80	1.00	1.10	0.97
N-(15Z-Tetracosenoyl)-1-.beta.-galactosyl-sphing-4-enine	ME294196	0.75	0.94	0.95	1.14
Cholest-4-en-26-oic acid, 7.alpha.-hydroxy-3-oxo	ME294144	0.73	1.03	1.02	1.06
Kynurenine	ME294163	0.76	0.98	1.03	1.05
Proline	ME294179	0.80	0.97	0.98	1.09
1-Octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine	ME294223	0.83	0.99	1.00	1.05
Acetylcholine	ME294138	0.87	1.00	0.99	1.05
Palmitoleoyl ethanolamide	ME294175	0.93	0.93	1.02	1.01
1-(1Z-Octadecenyl)-sn-glycero-3-phosphocholine	ME294201	0.95	0.95	1.01	1.01
1_D3-Histamine, N-methyl- iSTD	ME294120	0.94	0.95	1.01	1.02
Betaine	ME294141	0.92	0.94	0.98	1.05
Carnitine	ME294189	0.94	0.96	0.98	1.05
1,2-Di-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine	ME294206	1.05	0.99	0.99	1.00
1,2-Distearoyl-sn-glycero-3-phosphocholine	ME294210	1.01	0.91	1.02	0.99
1-O-Hexadecyl-2-O-arachidonoyl-sn-glycero-3-phosphorylcholine	ME294230	1.02	0.91	0.97	1.04
1-Octadecanoyl-2-docosahexaenoyl-sn-glycero-3-phosphoethanolamine	ME294226	1.01	0.93	1.09	0.92
Acetylcarnitine	ME294190	0.92	0.98	1.10	0.93
gamma-butyrobetaine	ME294157	0.92	0.93	1.07	0.97
1_D9-Betaine iSTD	ME294123	0.96	0.87	1.06	0.98
2-Linoleoyl-1-palmitoyl-sn-glycero-3-phosphoethanolamine	ME294237	0.91	0.87	1.11	0.95
Leucine	ME294164	0.94	1.11	0.95	1.05
N-Palmitoylsphingosine	ME294170	0.89	1.10	1.01	1.01
1-Octadecanoyl-sn-glycero-3-phosphoethanolamine	ME294229	1.00	1.12	1.11	0.88
Conjugated linoleic Acid (10E,12Z)	ME294148	0.98	1.06	1.05	0.95
N-Methylproline	ME294169	1.26	0.83	0.97	0.98
1-O-Hexadecyl-2-O-dihomo-linolenoylsn- glycero-3-phosphorylcholine	ME294231	1.17	0.92	0.99	0.97
Epsilon-Caprolactam	ME294155	1.23	0.95	0.99	0.94
Creatine	ME294150	1.32	0.72	1.04	0.91
1,2-Dieicosenoyl-sn-glycero-3-phosphocholine	ME294208	1.15	0.72	1.08	0.92
1-Hexadecyl-sn-glycero-3-phosphocholine	ME294218	1.10	0.66	0.99	1.04
Docosahexaenoyl PAF C-16	ME294153	1.26	3.20	0.77	0.79
Lauroyl L-carnitine	ME294192	1.35	3.24	0.72	0.79
Eicosapentaenoyl PAF C-16	ME294154	1.13	2.01	0.87	0.92
Palmitoylcarnitine	ME294193	1.44	2.14	1.04	0.63
1-Myristoyl-sn-glycero-3-phosphocholine	ME294221	1.39	2.31	0.86	0.80
Decanoyl-L-carnitine	ME294191	1.36	2.07	0.76	0.94
1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine	ME294205	1.51	2.04	0.87	0.79
1,2-Diarachidonoyl-sn-glycero-3-phosphocholine	ME294207	1.53	2.10	0.79	0.86
1-Hexadecanoyl-sn-glycero-3-phosphocholine	ME294216	1.59	2.07	0.79	0.84
1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoserine	ME294225	2.08	2.17	0.79	0.67
Theobromine	ME294182	2.25	2.30	0.65	0.73
beta-Cryptoxanthin	ME294140	2.25	1.63	0.87	0.62
Trigonelline	ME294185	1.85	1.64	0.60	1.01

Factors:

F1	Treatment Group:Healthy \| Gender:Female
F2	Treatment Group:Healthy \| Gender:Male
F3	Treatment Group:Wilson disease \| Gender:Female
F4	Treatment Group:Wilson disease \| Gender:Male

Data matrix