Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for (Study ST002104)

HILIC NEGATIVE ION MODE (Analysis AN003440)

Metabolite	Structure	F1	F2	F3	F4	F5	F6	F7
2-trans,6-trans-Farnesal	ME512345	0.71	1.13	1.21	0.64	1.63	1.55	1.03
12-epi-hapalindole F (isothiocyanate)	ME512399	0.37	NA	2.35	2.90	0.65	0.74	0.41
1-carboxymethylpyridinium	ME512417	0.09	NA	2.06	2.14	NA	0.20	0.10
1-Nitrohexane	ME512313	2.00	1.88	0.90	0.98	0.55	0.55	1.03
FA methyl(14:0)	ME512364	1.04	1.01	1.79	2.37	0.83	0.76	0.68
N-Acetyl-D-mannosaminolactone	ME512340	3.22	2.12	0.06	0.06	0.26	0.19	0.47
PI(16:0/22:4)	ME512365	1.63	1.39	0.19	0.15	0.96	0.47	1.38
Cys/Met/Met/Met/Trp	ME512354	0.73	0.72	1.06	1.48	NA	NA	NA
5-Sulfoxymethylfurfural	ME512324	2.08	1.70	NA	NA	0.25	0.29	0.68
Trifluoroacetic acid	ME512384	1.60	1.55	1.30	0.96	0.44	0.73	0.93
2-C-Methyl-D-erythritol 4-phosphate	ME512311	1.09	0.73	2.03	3.37	0.05	0.35	0.51
Succinic acid	ME512332	2.09	1.52	0.87	1.29	0.43	0.68	0.74
5-Pyridoxolactone	ME512432	1.67	1.33	0.93	1.00	0.68	0.69	0.73
trans-Dodec-2-enoic acid	ME512376	1.77	1.84	NA	NA	0.27	0.24	0.87
2-Dodecylbenzenesulfonic acid	ME512338	0.58	0.73	1.04	2.71	1.09	0.76	0.67
aureothricin	ME512438	0.24	0.29	NA	NA	2.21	1.01	0.78
PG(16:0/18:1)	ME512393	0.75	0.51	NA	NA	2.31	0.59	0.83
FA oxo(16:0)	ME512404	1.45	1.37	1.10	1.58	0.73	0.56	0.92
3-Ethylmalate	ME512355	1.58	1.20	1.20	1.30	0.38	0.65	0.86
PI(16:0/20:2)	ME512383	0.44	0.45	NA	NA	2.36	1.00	0.75
4-Hydroxybutyric acid	ME512382	1.85	2.06	0.63	0.61	0.45	0.47	0.97
Ethiin	ME512408	NA	NA	3.38	NA	0.90	0.33	0.12
1-thio--D-glucose	ME512410	0.60	0.44	0.48	NA	2.61	0.59	0.94
Dodecanoic acid	ME512330	1.50	1.53	1.15	1.21	0.68	0.62	0.96
Lactic acid	ME512306	1.61	1.89	0.18	0.18	1.29	1.07	1.21
3,3^-Thiobispropanoic acid	ME512394	2.06	1.24	0.86	0.82	0.51	0.58	0.82
4-methylmorpholine N-oxide	ME512318	2.77	2.15	0.61	0.61	0.18	0.22	1.13
10-hydroxy-undecanoic acid	ME512303	3.82	1.23	0.02	1.46	0.31	0.14	0.81
4-Hydroxymethylphenylhydrazine	ME512433	1.06	0.90	1.53	1.31	0.76	0.97	0.75
4^-methoxycyclopenine	ME512425	NA	NA	0.78	1.33	0.93	1.00	NA
N-Nitrosoproline	ME512409	1.58	0.49	NA	NA	NA	0.12	1.23
Citric acid	ME512351	1.37	1.82	0.73	2.17	0.29	0.30	1.51
Cys/Lys/Lys/Gln/Arg	ME512414	NA	NA	3.02	NA	1.07	0.44	0.19
Ala/Cys/His/Asn/Gln	ME512385	1.65	1.06	0.64	0.71	0.78	0.95	1.00
Ala/Ile/Ile/Val/Val	ME512431	0.40	0.63	0.85	0.87	0.91	0.83	0.56
ADP-Mannose	ME512430	0.93	0.95	NA	NA	1.16	1.11	0.84
Phytuberin	ME512336	1.35	1.36	1.01	1.07	0.99	0.94	0.87
Phosphohydroxypyruvic acid	ME512397	0.61	0.93	1.75	NA	1.05	1.25	0.91
Myristic acid	ME512323	1.17	1.06	1.88	2.20	0.75	0.76	0.70
Carmustine	ME512412	1.75	0.95	NA	NA	NA	0.57	0.44
Malonic semialdehyde	ME512421	1.64	1.51	0.64	0.79	0.61	0.75	1.09
Capric acid	ME512339	1.81	1.72	0.77	0.85	0.69	0.66	0.92
Caprylic acid	ME512361	1.31	1.57	1.37	0.71	0.81	0.94	0.78
N3-hydroxyethylcytosine	ME512344	1.51	1.24	1.70	1.46	0.26	0.28	0.94
5-Dehydro-4-deoxy-D-glucarate	ME512315	1.62	0.89	2.18	2.51	0.50	0.61	0.58
5-Hydroxypentanoic acid	ME512320	1.32	1.15	0.80	0.94	0.89	0.85	1.92
Stearic acid	ME512310	1.18	1.10	1.68	1.86	0.94	0.94	0.79
Asp/Arg/Arg/Thr/Tyr	ME512400	0.28	0.36	1.33	3.53	NA	0.22	0.24
3^^-Chloro-3^^-deoxytriphasiol	ME512307	2.42	0.59	1.96	2.37	0.08	0.09	0.26
3-Dehydroquinate	ME512370	2.04	0.72	0.97	1.08	0.60	0.68	0.94
Allantoin	ME512391	0.60	0.66	1.83	3.29	0.57	0.65	0.44
Phenyllactic acid	ME512316	0.99	0.95	0.40	0.45	1.07	0.34	2.41
Hydroxyphenyllactic acid	ME512317	1.60	1.53	0.41	0.44	0.85	0.42	1.36
2-Hydroxyglutaric acid	ME512347	3.04	1.34	0.79	0.75	0.17	0.17	0.51
Tridecanoic acid	ME512390	1.36	1.37	1.20	1.11	0.76	0.77	0.72
hydroxypyridine N-oxide	ME512423	2.32	2.49	0.13	0.13	0.15	0.12	1.29
2-(Hydroxymethyl)-3-(acetamidomethylene)succinate	ME512392	1.99	2.01	NA	NA	0.11	0.06	0.83
Cyclovariegatin	ME512387	NA	NA	NA	3.23	0.36	0.74	0.42
Brassicanal B	ME512441	0.47	0.59	0.84	0.92	0.80	0.80	0.57
2-Hydroxy-2,4-pentadienoate	ME512372	1.49	1.32	1.50	1.75	0.12	0.47	0.76
2-Methylacetophenone	ME512367	2.32	0.88	1.33	0.65	0.59	0.54	0.51
Koryoginsenoside R1	ME512378	2.05	0.61	NA	NA	NA	0.52	0.69
Lys/Lys/Lys/Met/Tyr	ME512374	1.37	0.26	0.93	1.26	NA	NA	NA
alpha-Ketoisovaleric acid	ME512309	2.47	2.73	0.01	0.02	0.44	0.32	1.35
a phenothiazine	ME512375	0.50	3.13	0.14	NA	0.37	NA	0.16
gamma-Glutamylvaline	ME512401	2.86	0.85	0.23	0.33	0.24	0.26	NA
N-phosphocreatinate(2-)	ME512407	0.34	0.39	NA	NA	2.16	1.23	0.89
Oxoglutaric acid	ME512322	3.27	1.20	0.10	0.06	0.22	0.60	0.63
Fructose	ME512327	1.42	1.79	1.39	1.47	0.11	0.37	0.74
Tyrosine	ME512319	2.18	1.30	0.60	0.70	0.36	0.35	1.28
2-Hydroxy-3-(4-hydroxyphenyl)propenoic acid	ME512335	1.88	1.79	NA	NA	0.20	0.18	0.95
cis-Acetylacrylate	ME512411	0.98	0.90	1.26	1.86	0.77	1.10	0.76
xi-gamma-Undecalactone	ME512305	2.06	1.35	0.02	1.72	0.72	0.71	1.00
Ala/Leu/Arg/Arg	ME512333	0.40	0.58	0.81	0.84	0.92	0.87	0.54
Heptadecanoic acid	ME512357	1.05	0.90	1.79	2.75	0.76	0.78	0.71
ascr#24	ME512359	1.05	0.97	1.72	1.29	0.79	0.82	0.70
Indolepyruvate	ME512381	0.91	1.20	NA	NA	0.35	NA	1.11
octadecenoic acid	ME512331	1.20	1.07	1.54	2.22	0.99	0.69	0.84
Palmitic acid	ME512308	1.14	1.10	1.82	1.79	0.94	0.91	0.80
Phenol sulphate	ME512380	2.57	1.10	0.20	0.42	0.70	0.68	0.87
Glycerol 3-phosphate	ME512353	1.49	0.50	0.06	0.06	1.56	1.10	1.29
Glyceric acid	ME512418	1.62	0.63	0.95	1.13	0.78	0.90	1.00
alpha-Irone	ME512371	0.45	0.50	2.38	3.63	0.46	0.61	0.45
PA(30:3)	ME512416	0.56	0.89	1.06	0.87	1.46	1.37	0.78
Arachidonic acid	ME512368	0.27	0.22	2.33	3.27	NA	NA	0.10
Hydroxypyruvic acid	ME512413	2.23	0.70	1.36	1.09	0.50	0.51	0.43
N-Undecylbenzenesulfonic acid	ME512328	0.61	0.75	1.12	2.97	1.08	0.81	0.68
Phe/Ile/Met/Arg/Val	ME512388	0.76	0.71	2.51	3.23	0.26	0.35	0.43
indole-3-acetyl-isoleucine	ME512334	1.86	0.55	1.48	1.91	0.13	0.13	0.24
Undecanoic acid	ME512350	1.80	1.31	0.51	1.48	0.76	0.76	0.90
PG(16:0/18:2)	ME512415	0.84	0.74	NA	NA	1.90	0.71	0.81
PG(22:6/22:6)	ME512348	2.36	0.57	NA	NA	0.42	0.61	0.91
Palmitoleic acid	ME512369	1.34	1.40	1.49	2.00	0.77	0.50	0.60
FA methyl(8:0)	ME512325	1.38	1.05	1.14	1.03	0.93	0.89	0.52
Galactose	ME512346	0.96	1.26	1.14	1.73	0.62	0.97	0.60
(2R,4S)-2,4-Diaminopentanoate	ME512389	0.84	0.61	1.66	1.89	0.88	0.99	0.65
Malic acid	ME512312	2.06	1.67	0.15	0.15	0.37	0.97	1.06
2-Hydroxycaproic acid	ME512337	1.23	1.57	0.35	0.55	1.37	0.83	1.04
PG(18:1/22:6)	ME512366	1.47	0.65	NA	NA	1.34	0.71	0.82
2-Methyl-4-amino-5-hydroxymethylpyrimidine diphosphate	ME512403	0.78	1.07	0.16	NA	1.56	0.65	1.22
Uridine diphosphate-N-acetylglucosamine	ME512398	0.38	0.23	NA	NA	1.05	2.35	0.73
N-Acetyl-beta-alanine	ME512342	0.08	0.08	0.98	1.28	2.50	1.76	0.41
1-Pyrroline-5-carboxylic acid	ME512362	3.46	1.05	0.15	0.13	0.27	0.42	0.42
potassium dihydrogen phosphate	ME512360	1.97	1.54	0.57	NA	0.76	0.56	0.51
PI(18:1/20:4)	ME512402	1.47	0.93	NA	NA	1.10	0.54	0.97
FA (18:2)	ME512356	0.98	1.07	1.41	2.41	0.79	0.49	1.25
N-Desmethylzopiclone	ME512352	0.74	1.28	1.15	1.23	0.98	1.08	0.66
sodium dodecyl sulfate	ME512304	0.09	0.07	7.50	0.24	0.62	0.99	0.40
Neryl formate	ME512363	1.75	1.12	NA	1.32	0.55	0.60	0.76
Secobarbital	ME512429	0.39	0.61	0.91	0.82	0.91	0.85	0.54
Pimelic acid	ME512343	2.28	1.55	0.06	2.13	0.65	0.53	0.80
tunicamine	ME512377	NA	NA	1.43	2.18	0.20	0.46	NA
Argenonic acid	ME512329	3.09	0.84	NA	1.47	0.17	0.19	0.40
tyrosinal	ME512314	2.48	2.18	0.47	0.50	0.16	0.20	1.00
Arabitol	ME512395	0.54	0.53	1.25	1.42	1.24	1.38	0.87
2-Hydroxy-4-(methylthio)butanoic acid	ME512321	1.07	1.01	NA	NA	0.46	0.22	1.54
Ribitol 5-phosphate	ME512373	NA	NA	1.14	4.84	0.11	0.19	0.10
Pyruvic acid	ME512341	2.55	2.77	0.03	0.03	0.09	0.66	1.16
(R) 2,3-Dihydroxy-3-methylvalerate	ME512406	2.43	1.80	0.50	0.42	0.34	0.36	0.80

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