Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for (Study ST003160)

HILIC NEGATIVE ION MODE (Analysis AN005185)

Metabolite	Structure	F1	F2	F3	F4	F5
3-propylphosphoenolpyruvate	ME826044	1.06	0.98	1.05	0.93	0.98
Ala/Asp/Ile/Ile/Gln	ME826356	1.13	0.96	0.95	0.97	1.00
"2,6-Dimethoxyphenol"	ME826017	1.00	1.10	1.04	0.94	0.93
2-hydroxynonanoic acid	ME826251	0.87	1.03	1.28	0.85	0.96
4-bromodiphenyl ether	ME826093	1.08	0.92	0.96	1.05	1.00
"2,5-dimethyl-tridecenoic acid"	ME826313	1.10	0.87	1.07	1.05	0.88
6-Hydroxy-3-isopropenyl-heptanoate	ME826142	1.00	0.91	1.42	0.81	0.86
2-Phenylethyl beta-D-glucopyranoside	ME826056	0.92	1.03	1.05	1.02	0.99
Ala/Met/Asp/Tyr	ME826350	2.17	0.46	0.71	0.39	1.27
"9,10-Epoxyoctadecenoic acid"	ME826239	0.86	0.88	1.06	1.07	1.13
Ala/Cys/Ile/Ile/Tyr	ME826362	1.08	1.03	0.74	1.14	1.00
2-Oxohept-3-enedioate	ME826148	0.94	1.10	0.88	1.42	0.90
aldehydo-octose 8-phosphate	ME826075	0.89	0.92	1.23	0.97	0.99
12-Hydroxy-13-O-D-glucuronoside-octadec-enoate	ME826034	0.91	1.02	1.12	0.94	1.02
"5-D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one"	ME826041	0.99	1.01	1.08	0.96	0.97
1-O-dodecanoyl-D-glucopyranoside	ME826046	0.98	0.98	1.13	0.94	0.98
2-Isopropyl-3-oxosuccinate	ME826161	1.01	0.95	1.05	1.01	0.97
4-Acetamido-2-aminobutanoic acid	ME826178	0.74	0.50	1.77	1.19	0.79
7-oxoheptanoate	ME826328	1.03	0.81	1.38	0.92	0.85
1-(beta-D-Glucopyranosyloxy)-3-octanone	ME826069	0.95	1.00	0.92	1.03	1.10
2-Aceto-2-hydroxybutanoic acid	ME826162	1.07	0.92	1.19	0.97	0.85
"(2R,4S)-2,4-Diaminopentanoate"	ME826176	2.19	0.43	0.64	0.76	0.98
"2,6-nonadienoic acid"	ME826261	0.94	1.05	1.13	0.93	0.95
Ala/Leu/Lys/Asp	ME826358	1.20	1.06	0.76	1.11	0.87
"6-[2-carboxy-2-(hydroxymethyl)-2-methylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid"	ME826119	2.22	0.39	0.75	0.54	1.28
1-Stearoylglycerophosphoserine	ME826305	1.08	0.76	1.10	1.01	1.05
2-Octenedioic acid	ME826078	1.01	0.97	1.09	1.03	0.90
1-Piperideine-2-carboxylic acid	ME826180	1.19	0.45	0.41	1.64	1.31
6-Epi-7-isocucurbic acid glucoside	ME826036	1.00	0.99	1.11	0.92	0.98
"2,3-Dinor-8-iso-PGF2alpha"	ME826300	0.80	0.98	1.08	1.17	0.96
9-Oxo-nonanoic acid	ME826256	1.05	1.00	1.25	0.86	0.84
5-Carboxy-2-oxohept-3-enedioate	ME826166	0.75	0.79	1.73	0.87	0.86
"2-Deoxy-2,3-dehydro-N-acetylneuraminic acid"	ME825999	1.15	0.93	0.98	0.86	1.01
alpha-Irone	ME826004	0.75	1.12	1.55	0.80	0.78
"2,3-di-0-hexanoyl-alpha-glucopyranose"	ME826260	0.98	1.03	1.05	0.92	1.01
3-Oxooctadecanoic acid	ME826230	0.96	1.00	1.05	0.97	1.02
6-Phosphogluconic acid	ME826221	0.84	0.79	0.83	1.34	1.20
Ala/Glu	ME826385	0.95	0.49	1.28	1.18	0.96
ADP	ME826225	0.75	0.87	1.30	1.12	0.97
"1,2-dibutyrin"	ME826084	1.02	0.99	1.00	1.07	0.93
2-Acetolactate	ME826224	1.45	0.76	1.23	0.74	0.82
2-Dehydro-3-deoxy-D-glucarate	ME826200	1.01	0.94	0.92	1.04	1.08
4-Hydroxyphenylacetaldehyde-oxime	ME826167	1.03	0.96	0.92	1.09	0.99
13-cis-Retinal	ME826325	0.92	1.06	0.98	1.06	0.97
2-dehydropantolactone	ME826326	0.84	1.08	1.06	0.99	1.02
1-amino-2-phosphorylethylphosphonate	ME826111	1.31	0.91	0.81	1.12	0.84
"(3S,5R,6S,9x)-7-Megastigmene-3,6,9-triol 9-glucoside"	ME826018	0.99	1.09	1.05	0.93	0.94
3-sulfopropanoate	ME826074	1.18	0.94	1.00	0.99	0.88
2-isocapryloyl-hydroxymethyl-gamma-butyrolactone	ME826005	0.88	1.19	1.21	0.88	0.85
2-methyl-dodecanedioic acid	ME826247	1.12	1.04	1.32	0.76	0.76
1(2H)-Isoquinolinone	ME826022	1.10	0.92	1.30	0.80	0.88
"3,4,5-trihydroxy-6-{[3-(hydroxymethyl)-1-oxo-1H-isochromen-7-yl]oxy}oxane-2-carboxylic acid"	ME826001	1.54	1.38	0.66	0.84	0.63
Ala/Leu/Trp/Ser	ME826389	0.45	0.16	3.16	0.78	0.45
4-Hydroxycyclohexylcarboxylic acid	ME826110	1.07	0.82	1.14	1.00	0.96
4-Hydroxyhexan-3-one	ME826106	0.90	0.91	1.13	1.09	0.96
2-Keto-6-acetamidocaproate	ME826153	1.00	1.03	0.98	0.99	1.01
2-methyl-3-(sulfooxy)propanoic acid	ME826076	1.03	0.99	1.03	1.05	0.89
"2,3,4,4-tetrahydroxy-pentanoic acid"	ME826281	0.91	0.99	1.11	1.01	0.98
"2-Hydroxy-1,3-dimethoxy-8,9-methylenedioxycoumestan"	ME826317	1.37	0.55	1.19	0.77	1.07
5-oxo-7-octenoic acid	ME826253	0.88	0.89	1.28	0.75	1.20
Adenosine triphosphate	ME826227	0.83	0.71	1.05	1.19	1.22
10-Hydroxy-8-nor-2-fenchanone glucoside	ME826085	0.92	0.97	1.00	1.06	1.05
"5-hydroxy-3-[(3aS,4S,5R,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate"	ME826063	0.92	1.01	1.10	1.02	0.95
2-Amino-3-(1-pyrazolyl)propanoic acid	ME826125	1.29	0.65	1.22	0.95	0.89
3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one	ME826079	1.29	0.72	1.28	0.77	0.93
5-Acetamidovalerate	ME826168	0.81	0.87	1.19	1.00	1.17
6-formylpterin	ME826087	1.46	0.85	0.82	0.93	0.95
2-(sulfooxy)acetic acid	ME826062	1.01	0.96	1.14	0.97	0.92
Ala/Ala/Asp/Tyr	ME826380	0.96	0.58	1.55	1.07	0.84
"3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one"	ME826122	0.91	0.85	0.98	1.18	1.08
"7,8-diketopelargonate"	ME826092	0.93	1.00	0.94	1.13	1.01
2-Keto-glutaramic acid	ME826146	0.72	1.03	1.39	0.81	1.05
2-octenal	ME826257	0.97	1.01	1.03	0.87	1.12
2-(4-sulfophenyl)decane	ME826121	1.45	0.82	0.81	1.13	0.80
"2,5-Didehydro-D-gluconate"	ME826059	1.07	0.98	0.96	0.98	1.01
"16-bromo-hexadecadien-5,13-diynoic acid"	ME826263	0.96	1.26	0.63	1.14	1.01
"11-dehydro-2,3-dinor-TXB2"	ME826277	0.95	1.03	1.08	1.02	0.93
2-butyl-4-hydroxy-5-methyl-3(2H)-furanone	ME826066	0.91	1.01	1.07	1.03	0.98
Ala/Ala/Ala	ME826390	0.74	NA	1.11	1.02	1.00
Ala/Glu/Ala/Glu	ME826383	1.04	0.73	1.16	1.22	0.79
"2,6-Dimethoxy-4-propylphenol"	ME826039	0.95	1.05	1.11	0.99	0.90
Ala/Glu/Ile/Pro/Thr	ME826366	1.03	0.86	1.16	0.99	0.96
3-methyl-4-(sulfooxy)but-2-enoic acid	ME826107	0.91	0.91	1.30	1.09	0.79
Ala/Asp	ME826376	1.04	0.65	1.42	0.97	0.91
2-O-Sulfolactate	ME826099	1.02	0.90	1.11	1.05	0.92
2-Methylhexanoic acid	ME826271	0.84	1.06	1.12	1.00	0.98
3-Propylmalate	ME826198	1.05	0.96	1.17	1.03	0.80
"2,7-Anhydro-alpha-N-acetylneuraminic acid"	ME826021	0.97	0.92	1.51	0.80	0.80
"9,10-dibromo-stearic acid"	ME826302	1.13	0.88	0.80	1.10	1.19
"5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone"	ME826114	1.07	0.92	0.90	1.16	0.95
Ala/Phe/Pro/Thr/Trp	ME826364	1.09	0.98	0.66	1.13	1.14
1-Stearoylglycerophosphoglycerol	ME826316	0.86	0.62	0.94	1.00	1.58
"3,4-dihydroxy-5-{[-3-[4-hydroxy-3-(sulfooxy)phenyl]prop-2-enoyl]oxy}cyclohex-1-ene-1-carboxylic acid"	ME826127	1.06	0.83	0.83	1.29	0.92
3-Phosphoglyceric acid	ME826220	0.86	0.88	0.74	1.43	1.09
9-Hydroxygeraniol	ME826010	0.90	1.22	1.09	0.98	0.81
"(9xi,10xi,12xi)-9,10-Dihydroxy-12-octadecenoic acid"	ME826231	1.00	1.01	1.09	0.99	0.91
4-Hydroxy-4-(3-pyridyl)-butanoic acid	ME826131	1.03	0.82	1.21	1.07	0.90
2-C-Methyl-D-erythritol 4-phosphate	ME826289	2.71	0.29	0.77	0.31	0.92
3-Hydroxysebacic acid	ME826298	0.93	0.99	0.90	1.14	1.04
1-Deoxy-D-altro-heptulose 7-phosphate	ME826124	1.03	0.92	0.68	1.32	1.05
2-Hydroxystearic acid	ME826241	0.99	0.82	1.07	1.12	0.99
13-L-Hydroperoxylinoleic acid	ME826236	0.85	0.94	1.20	1.07	0.94
"2-{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acid"	ME826060	0.87	1.05	1.11	1.06	0.90
2-Hydroxyethanesulfonate	ME826170	2.21	0.46	0.78	0.54	1.02
3-oxo-heptanoic acid	ME826286	1.10	0.88	1.27	0.92	0.83
4^-Phosphopantothenate	ME826329	0.89	1.01	0.74	1.30	1.06
"(1R,3S,4S,6R)-6,9-Dihydroxyfenchone 6-O-b-D-glucoside"	ME826008	1.03	1.18	1.05	0.93	0.81
(acetamidomethyl)phosphonate	ME826006	1.19	1.22	0.76	0.92	0.91
3-O-alpha-L-rhamnopyranosyl-3-hydroxydecanoic acid	ME826267	0.90	1.03	1.14	0.96	0.97
"4,5-Dihydroorotic acid"	ME826331	4.20	0.62	0.08	0.05	0.05
1-Oleoylglycerophosphoserine	ME826254	0.90	1.00	1.49	0.85	0.77
"2,3-Dinor-TXB2"	ME826269	1.11	1.01	1.07	0.94	0.87
"2^^,6^^-Digalloyliriflophenone 3-C-glucoside"	ME826126	0.95	0.84	1.01	1.24	0.95
2-Ethylhexanoic acid	ME826248	0.83	1.23	1.12	0.93	0.89
A-Ketoglutaric acid oxime	ME826024	1.10	1.11	0.99	0.97	0.83
28:2(6Br)	ME826278	0.79	1.13	0.95	1.14	0.99
1-Stearoylglycerophosphoinositol	ME826310	0.72	0.72	1.13	1.03	1.40
Ala/Asp/Gly	ME826361	0.91	1.04	0.88	1.14	1.04
2-Hydroxydecanedioic acid	ME826080	1.00	0.98	0.86	1.05	1.11
"2-C-methyl-D-erythritol-2,4-cyclodiphosphate"	ME826108	0.92	0.99	0.70	1.19	1.20
5-Dehydro-4-deoxy-D-glucarate	ME826213	1.28	0.83	0.82	1.05	1.02
2-Dodecylbenzenesulfonic acid	ME826105	1.32	0.87	0.99	1.04	0.78
1-thio-beta-D-glucose	ME826047	1.08	0.81	1.29	0.78	0.96
2-Hydroxyhexadecanoic acid	ME826294	1.07	0.93	1.10	1.02	0.87
Adenosine diphosphate ribose	ME826341	1.02	0.88	0.82	1.11	1.16
Ala/Leu/Thr/Ala	ME826351	0.90	1.08	1.02	0.94	1.06
4-hydroxy-5-methyl-2-propyl-3(2H)-furanone	ME826033	0.97	1.03	1.05	0.95	0.99
4-Hydroxybenzaldehyde	ME826391	0.63	1.63	1.50	0.58	0.66
1-(sn-Glycero-3-phospho)-myo-inositol	ME826094	1.12	1.01	0.69	1.15	1.03
"8,13-Abietadien-18-oic acid"	ME826143	1.35	0.77	0.94	1.03	0.92
3-Ethylmalate	ME826199	1.42	0.85	0.89	0.91	0.94
Ala/Cys/Cys/Lys/Lys	ME826365	0.93	0.84	1.21	0.97	1.05

Factors:

F1	Treatment:Atovaquone
F2	Treatment:C25
F3	Treatment:C25_0HR_control
F4	Treatment:DMSO
F5	Treatment:PS027

Data matrix