Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for (Study ST002104)

HILIC POSITIVE ION MODE (Analysis AN003439)

Metabolite	Structure	F1	F2	F3	F4	F5	F6	F7
3-Aminobenzenesulfonate	ME512209	0.08	0.21	NA	NA	1.74	2.13	0.84
5-Acetamidovalerate	ME512266	1.23	2.16	0.33	0.33	0.81	0.57	1.34
3-(Cystein-S-yl)acetaminophen	ME512193	0.09	2.37	NA	NA	0.77	0.48	1.00
Cystathionine	ME512104	1.10	2.08	0.09	0.11	0.11	0.08	1.62
Creatinine	ME512026	1.21	1.18	1.09	1.26	0.76	0.82	0.80
3,4-Dehydrothiomorpholine-3-carboxylate	ME512245	0.48	1.43	NA	NA	0.88	1.31	0.90
4-Nitroaniline	ME512111	1.09	0.96	1.42	1.24	0.87	0.74	0.85
5,7-Dihydroxyflavone 7-benzoate	ME512234	1.91	0.59	0.69	NA	NA	NA	0.60
5-Methylcytosine	ME512203	0.70	0.61	1.45	1.82	NA	NA	0.85
2-oxohexa-4,5-cyclopropyl-5-enoate	ME512071	1.91	2.01	NA	NA	0.20	0.19	0.69
1-Isothiocyanato-7-(methylsulfinyl)heptane	ME512232	0.86	0.54	1.55	1.76	0.95	1.11	0.66
3,4-dichloro-tridecanoic acid	ME512229	3.18	0.25	0.52	0.41	NA	0.25	0.38
3-hydroxypyridine	ME512278	1.87	1.83	0.49	0.49	0.49	0.46	0.80
Cytosine	ME512258	0.27	0.33	3.51	2.88	0.71	0.27	0.27
Dihydrozeatin riboside monophosphate	ME512138	2.24	2.06	NA	NA	0.13	0.16	0.41
6,11-dihydroxy-3-(hydroxymethyl)-7-(3,4,5-trihydroxyphenyl)-2,8-dioxatricyclo[7.3.1.0,]trideca-1,3,5(13),6,9,11-hexaen-2-ylium	ME512068	2.08	1.02	0.68	0.94	0.49	0.61	1.06
Ala/Phe/Lys/Arg/Arg	ME512216	0.60	0.97	NA	NA	1.32	NA	1.10
9^-Carboxy-alpha-chromanol	ME512142	1.06	1.24	0.71	0.64	1.71	1.25	1.10
CAPS	ME512160	0.53	0.78	1.31	1.09	1.37	1.27	0.78
Adenosine	ME512051	1.02	0.76	0.30	NA	1.47	0.87	1.35
Ala/Met/Pro/Tyr	ME512092	1.44	0.96	1.47	1.04	0.68	0.91	0.67
benzenamine sulfate	ME512248	0.86	1.36	NA	NA	1.04	0.79	0.95
Aminoadipic acid	ME512088	0.90	0.75	0.26	0.38	0.11	0.22	3.64
Arbutin	ME512194	1.10	0.87	1.20	1.55	0.79	0.98	0.76
Adenine	ME512237	1.84	1.47	0.19	0.23	1.21	0.82	0.95
3-Hydroxy-N6,N6,N6-trimethyl-L-lysine	ME512241	1.65	1.81	NA	NA	0.46	0.16	0.92
Dihydrothymine	ME512045	0.85	0.19	0.92	1.13	1.51	1.28	1.13
2-Diethylaminoethanol	ME512182	1.99	1.10	0.63	1.35	0.30	0.58	1.04
Ala/Asn/Ser	ME512120	1.33	0.78	1.58	1.11	0.69	1.01	0.92
1-Methylhistidine	ME512147	1.50	1.75	1.70	0.73	0.64	0.54	0.91
Creatine	ME512019	0.61	0.19	0.43	0.15	1.96	2.06	1.12
2-Aminoheptanoate	ME512139	2.09	2.26	0.09	0.09	0.77	0.48	1.60
Citrulline	ME512055	0.75	0.21	2.01	4.81	0.31	0.38	0.14
5^-Methylthioadenosine	ME512036	0.10	0.14	NA	NA	2.08	2.03	0.64
2,5,6-Trihydroxy-5,6-dihydroquinoline	ME512087	0.01	NA	NA	NA	1.64	1.71	0.64
Alanyl-Serine	ME512293	0.44	0.37	1.94	2.23	0.90	1.20	0.64
2-Methylbutyroylcarnitine	ME512136	1.63	2.21	0.03	0.02	0.83	0.52	1.10
4-Oxoproline	ME512022	1.47	1.26	1.07	1.10	1.11	1.16	0.88
4-Guanidinobutanoic acid	ME512168	0.77	0.71	0.51	0.52	2.05	0.94	1.18
2-hydroxysuccinamate	ME512053	0.13	0.14	2.51	5.10	0.25	0.48	0.25
8-Oxocoformycin	ME512265	1.17	1.20	0.94	1.02	0.95	0.91	0.81
Alanine	ME512062	0.84	0.43	0.60	0.88	2.04	0.73	1.32
2-Aceto-2-hydroxybutanoic acid	ME512018	1.61	1.35	0.03	1.75	1.07	0.99	1.12
2-Hydroxyundecanoate	ME512017	1.19	1.32	0.04	2.12	1.15	1.24	1.00
2-Amino-5-(methylthio)pentanoic acid	ME512264	1.56	1.26	1.18	0.92	0.57	0.68	0.86
Dimethylglycine	ME512192	1.13	0.78	1.54	1.20	0.99	1.02	0.92
Arg-OEt	ME512153	1.54	1.49	0.54	0.65	0.89	0.66	0.97
DL-2-Aminooctanoic acid	ME512158	1.94	1.92	0.15	0.13	0.64	0.43	1.22
Chloropyramine	ME512090	1.13	1.07	NA	NA	0.80	1.15	0.86
3-(methylsulfanyl)acryloate	ME512257	1.06	0.68	0.90	0.84	1.30	0.97	1.15
Allysine	ME512077	1.11	1.28	1.27	1.36	1.04	1.06	0.94
aminocaproamide	ME512140	0.12	0.14	0.47	0.03	NA	NA	3.46
1,2-dioctanoyl-1,2,6-hexanetriol	ME512132	0.92	1.00	0.04	2.19	0.91	1.05	0.97
Arginine	ME512031	0.89	0.74	1.88	2.00	1.09	1.23	0.80
Betaine	ME512127	0.90	1.22	0.99	0.99	1.48	1.20	1.16
benzodiazepinedione	ME512196	3.38	0.20	0.40	0.50	NA	NA	0.16
2-methylaminoacrylate	ME512195	0.82	0.32	0.96	2.22	0.75	1.25	1.08
Carnosine	ME512117	0.34	0.35	1.56	2.95	0.92	0.88	0.85
Cys/Met/Phe/His	ME512159	2.06	0.08	NA	NA	1.00	0.77	1.09
Carnitine	ME512129	1.93	1.43	0.29	0.27	0.93	0.75	1.25
CHAPS	ME512225	0.45	0.74	1.32	0.74	1.58	1.47	0.72
ATPA	ME512296	1.61	2.11	0.39	0.49	0.55	0.54	0.93
Adenosine triphosphate	ME512095	0.38	0.54	NA	NA	1.22	1.61	1.45
Adrenochrome o-semiquinone	ME512131	1.75	0.71	0.82	1.08	0.53	0.59	1.49
Butyrylcarnitine	ME512128	2.37	3.23	0.02	0.02	0.11	0.18	1.42
1,8-Diazacyclotetradecane-2,9-dione	ME512035	0.71	0.98	1.25	1.69	1.27	1.05	0.84
3b,12a-Dihydroxy-5a-cholanoic acid	ME512059	0.05	0.04	6.82	0.09	1.37	0.32	0.20
4-Imidazolone-5-propionic acid	ME512043	0.29	0.50	0.21	0.13	3.32	0.38	1.63
Cytidine	ME512089	0.16	0.10	4.04	3.28	0.78	0.20	0.21
Dehydrophytosphingosine	ME512286	0.61	0.84	1.26	2.43	0.93	0.97	0.84
3,4-Dimethyl-5-pentyl-2-furanundecanoic acid	ME512200	1.31	0.95	NA	1.47	0.82	0.81	0.81
2,3-Diaminosalicylic acid	ME512269	0.92	1.15	NA	NA	1.06	0.99	0.88
3-Oxooctadecanoic acid	ME512108	1.09	1.11	1.25	1.56	0.79	0.65	0.81
7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone	ME512238	0.32	0.33	1.37	1.33	1.69	1.56	0.63
Acetylcarnosine	ME512256	0.25	NA	2.42	2.88	0.39	0.48	0.22
3-nitro-2-pentanol	ME512294	1.53	0.88	0.93	0.72	0.84	0.72	1.26
2-O-Methylcytosine	ME512205	1.70	1.54	0.06	0.09	NA	0.05	0.69
4-Hydroxyglutamate semialdehyde	ME512246	2.00	1.22	0.16	0.20	0.22	0.25	2.12
3-Indoleglycolaldehyde	ME512056	0.69	0.84	2.55	2.04	0.48	0.52	0.75
1,6,8-trimethylallantoate	ME512211	0.83	0.58	1.77	1.95	0.84	0.97	0.63
2,2,4,4,-Tetramethyl-6-(1-oxopropyl)-1,3,5-cyclohexanetrione	ME512236	0.96	0.92	1.04	0.69	0.92	0.89	1.02
2-{4-[-1,2-diphenylbut-1-en-1-yl]phenoxy}acetic acid	ME512283	0.67	0.91	1.43	2.03	0.80	0.83	0.75
5-guanidino-3-methyl-2-oxo-pentanoate	ME512191	2.80	0.74	0.35	0.59	NA	NA	0.16
6,9,12,15,18,21-Tetracosahexaynoic acid	ME512113	0.65	1.16	1.10	1.23	1.02	1.08	0.87
Acetylcarnitine	ME512130	0.85	1.19	0.07	0.08	2.11	0.94	1.14

Factors:

F1	conditions:CaOV3 cell line
F2	conditions:CaOV3 cell line CBPR mutation
F3	conditions:culture media for CaOV3
F4	conditions:culture media for OVCAR5
F5	conditions:OVCAR5_cell line
F6	conditions:OVCAR5 cell line CBPR mutation
F7	conditions:pooled QC

Data matrix