Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for Pilot experiment looking for the existence of certain molecules in pancreatic cancer cells (Study ST000044)

MS negative ion mode (Analysis AN000069)

Metabolite	Structure	F1	F2	F3
ANANDAMIDE	ME647639	2.09	NA	0.46
BOC-A-(1-NAPHTHYLMETHYL)-DL-PRO-OH	ME647656	1.90	0.10	NA
HYPOXANTHINE	ME647757	1.90	NA	0.10
B-ALANYL-N(PAI)-METHYL-L-HISTIDINE	ME647651	1.62	NA	0.38
CYSTEIC ACID	ME647683	1.27	NA	0.73
GLYCOLITHOCHOLIC ACID ETHYL ESTER	ME647733	1.15	NA	0.70
11-BETA-HYDROXYANDROST-4-ENE-3,17-DIONE	ME647548	1.24	NA	0.53
CORTISOL	ME647677	1.23	NA	0.54
3,4-DIHYDROXYBENZOATE	ME647576	1.38	NA	0.62
QUINATE	ME647868	1.44	NA	0.56
EDTA	ME647708	1.49	0.13	0.95
PHTHALATE	ME647849	1.45	NA	0.77
2-CARBOXY-2,3-DIHYDRO-5,6-DIHYDROXYINDOLE (*)	ME647567	1.50	NA	0.75
LEUCENOL	ME647767	1.50	NA	0.75
HEXOSE	ME647751	1.67	0.80	0.53
ACONITATE (*)	ME647621	1.46	0.57	0.96
CHOLESTEROL (*)	ME647668	1.62	0.38	1.00
DIHEXOSE	ME647698	1.71	0.53	0.99
7-ALPHA-HYDROXY-3-OXO-4-CHOLESTENOATE (*)	ME647619	0.22	NA	2.56
CORTICOSTERONE	ME647676	0.29	NA	2.42
BILIVERDIN	ME647654	0.52	NA	1.96
HYDROXYACETAMINOPHEN SULFATE (*)	ME647753	0.80	0.04	2.16
PYRIDINE-2,3-DICARBOXYLATE	ME647864	0.57	0.06	2.37
RIBITOL	ME647872	0.45	0.05	2.23
ALPHA-TOCOPHEROL (*)	ME647634	1.07	NA	0.86
PETROSELINIC ACID	ME647838	1.07	NA	0.93
4-AMINOBENZOATE	ME647595	1.10	NA	0.90
TAUROLITHOCHOLATE	ME647896	1.11	NA	0.89
TRYPTOPHANAMIDE	ME647912	0.98	NA	1.04
SALICYLIC ACID	ME647877	1.01	NA	0.99
SALICYLIC ACID (*)	ME647878	1.01	NA	0.99
[C13] TYROSINE	ME647545	1.04	NA	0.96
N(PAI)-METHYL-L-HISTIDINE (*)	ME647784	1.03	NA	0.97
THYMIDINE	ME647903	0.77	NA	1.12
2`-DEOXYURIDINE 5`-MONOPHOSPHATE	ME647564	0.82	NA	1.18
BOC-HIS-OH	ME647659	0.80	NA	1.20
RIBULOSE 1,5-BISPHOSPHATE	ME647874	0.80	NA	1.20
3-DEHYDROSHIKIMATE	ME647582	0.90	NA	1.21
ADIPIC ACID	ME647629	0.92	NA	1.08
S-HEXYL-GLUTATHIONE	ME647883	0.87	NA	1.13
ESTRONE GLUCURONIDE (*)	ME647709	0.45	NA	1.28
PHYTIC ACID	ME647850	0.67	NA	1.17
2-OXOADIPATE	ME647573	0.63	NA	1.19
17ALPHA-HYDROXYPROGESTERONE	ME647551	0.59	NA	1.20
DODECANEDIOATE (*)	ME647706	0.59	NA	1.20
GLUTARATE	ME647726	0.81	NA	1.38
GLUTATHIONE OXIDIZED	ME647727	0.63	NA	1.37
GLUCOSAMINE 6-SULFATE	ME647722	0.68	NA	1.32
PHOSPHOCREATINE	ME647845	0.66	NA	1.34
N-ACETYL-L-LEUCINE	ME647795	1.10	0.60	1.29
5,6-DIHYDROURACIL	ME647608	1.03	0.58	1.39
BOC-ASN	ME647658	1.04	0.56	1.40
2`,4`-DIHYDROXYACETOPHENONE	ME647559	1.09	0.57	1.35
BOC-PHE-OH	ME647661	1.06	0.59	1.35
GLYCOCHOLATE	ME647731	0.68	0.58	1.49
SALICYLURIC GLUCURONIDE (*)	ME647879	0.70	0.68	1.31
HYDROXYDECANOATE (*)	ME647754	0.78	0.74	1.35
INOSINE 5`-DIPHOSPHATE	ME647762	0.77	0.67	1.39
3-HYDROXY-3-METHYLGLUTARATE	ME647583	0.92	0.65	1.25
2-OXO-3-HYDROXY-4-PHOSPHOBUTANOATE (*)	ME647572	0.88	0.81	1.31
4-HYDROXY-2-QUINOLINECARBOXYLIC ACID	ME647597	0.91	0.72	1.37
PENTITOL	ME647837	1.58	0.12	1.30
3-CARBOXY-4-METHYL-5-PROPYL-2-FURANPROPANOATE	ME647581	1.07	0.15	1.16
BENZOATE	ME647652	1.05	0.12	1.39
PHOSPHO(ENOL)PYRUVIC ACID	ME647844	1.15	0.07	1.31
[C13] METHIONINE	ME647543	1.20	0.36	1.12
RETINOATE	ME647871	1.21	0.37	1.11
ALPHA-KETO-GLUTARATE	ME647633	1.39	0.38	1.46
CITRATE	ME647674	1.31	0.39	1.29
[C13] PHENYLALANINE	ME647544	1.34	0.28	1.38
[C13] VALINE	ME647546	1.35	0.29	1.35
BOC-ALA-OH	ME647657	1.26	0.33	1.41
MALEIMIDE	ME647773	1.22	0.36	1.43
O-SUCCINYL-L-HOMOSERINE	ME647824	0.17	NA	1.41
PHENYLPYRUVATE	ME647842	0.27	NA	1.36
AZELAIC ACID	ME647650	0.29	0.28	1.71
N2-SUCCINYL-L-GLUTAMATE (*)	ME647786	0.31	NA	1.69
3-(4-HYDROXYPHENYL)LACTATE	ME647575	0.29	NA	1.71
ALDOSTERONE	ME647631	0.28	NA	1.72
N-ACETYL-D-HEXOSAMINE	ME647788	0.28	NA	1.72
DIMETHYLXANTHINE	ME647703	0.43	NA	1.57
N-ACETYL-D-GALACTOSAMINE	ME647787	0.48	NA	1.52
P-ACETAMIDOPHENYLGLUCURONIDE (*)	ME647829	0.74	0.01	1.76
CHENODEOXYCHOLATE	ME647666	0.74	NA	1.52
SELENOMETHIONINE	ME647881	0.86	0.04	1.55
HIPPURATE	ME647752	1.05	0.35	1.60
N-BENZYLOXYCARBONYLGLYCINE	ME647801	0.76	0.25	1.55
AMINOPROPIONIC ACID / SARCOSINE	ME647638	0.80	0.42	1.78
TAURINE	ME647893	0.81	0.43	1.69
PHOSPHOGLYCERIC ACID	ME647847	0.72	0.32	1.74
S-CARBOXYMETHYL-L-CYSTEINE	ME647880	0.60	0.37	1.72
PHOSPHONOACETATE	ME647848	NA	0.65	1.70
2`-DEOXYCYTIDINE 5`-DIPHOSPHATE	ME647562	NA	0.55	1.45
2`-DEOXYCYTIDINE 5`-MONOPHOSPHATE	ME647563	NA	0.40	1.60
GLYCODEOXYCHOLATE / GLYCOCHENODEOXYCHOLATE (*)	ME647732	0.53	0.50	1.97
OXALOMALIC ACID	ME647826	0.43	0.65	1.92
O-PHOSPHONOHEXOPYRANOSE	ME647819	0.43	0.78	1.72
TAUROCHOLATE (*)	ME647895	0.55	0.86	1.59
RIBOSE 5-PHOSPHATE	ME647873	0.62	0.78	1.60
TAUROCHENODEOXYCHOLATE (*)	ME647894	0.58	0.78	1.64
GLYCEROL PHOSPHATE	ME647730	0.24	2.10	0.05
NICOTINAMIDE	ME647805	0.06	1.87	0.21
FERULATE	ME647711	NA	1.83	0.17
THIAMINE PYROPHOSPHATE	ME647901	NA	1.86	0.14
CORTISOL 21-ACETATE	ME647678	0.11	1.89	NA
THYROTROPIN RELEASING HORMONE	ME647907	0.11	1.93	0.03
N,N`-DIACETYL-CYSTINE	ME647785	0.02	1.93	0.12
NONADECANOATE / METHYLSTEARATE (*)	ME647809	0.05	1.91	0.14
HEXITOL	ME647750	0.06	1.95	0.04
PROSTAGLANDIN E1 (*)	ME647856	0.05	1.96	0.03
CYTIDINE 5`-MONOPHOSPHATE	ME647688	NA	1.94	0.06
TRYPTOPHAN (*)	ME647911	0.03	1.94	0.08
GUANOSINE 5`-TRIPHOSPHATE	ME647742	NA	1.53	0.47
URIDINE 5`-DIPHOSPHOGLUCOSE	ME647917	0.25	1.70	0.35
XANTHOSINE 5`-MONOPHOSPHATE	ME647925	0.22	1.66	0.45
ADENOSINE 3`,5`-CYCLIC MONOPHOSPHATE	ME647624	NA	1.67	0.33
PROSTAGLANDIN E3 (*)	ME647857	0.13	1.80	0.26
UROCANATE	ME647922	0.10	1.45	NA
LUMICHROME	ME647770	0.07	1.47	NA
PROSTAGLANDIN F2 ALPHA (*)	ME647858	0.04	1.48	NA
METHYL BETA-D-GALACTOSIDE	ME647776	NA	1.47	0.06
O-PHOSPHO-DL-SERINE	ME647817	NA	1.46	0.09
ADENOSINE 5`-MONOPHOSPHATE	ME647626	0.03	1.48	0.04
STEARIDONATE (*)	ME647888	NA	1.49	0.02
3-NITRO-L-TYROSINE	ME647590	NA	1.40	0.20
BOC-SER-OH	ME647663	NA	1.25	0.01
5-HYDROXY-L-TRYPTOPHAN	ME647613	NA	1.29	0.12
PHOSPHATE	ME647843	NA	1.31	0.06
ANDROSTERONE GLUCURONIDE (*)	ME647640	0.59	1.82	NA
ASPARAGINE	ME647648	0.31	1.34	NA
HEXADECANEDIOATE (*)	ME647748	0.29	1.71	NA
13(S)-HPODE (*)	ME647549	0.39	1.61	NA
SN-GLYCERO-3-PHOSPHOCHOLINE	ME647885	0.40	1.54	0.03
RAC-GLYCEROL 1-MYRISTATE	ME647869	0.02	2.49	0.00
CHOLESTEROL SULFATE	ME647669	0.01	2.43	0.06
GAMMA-LINOLENIC ACID	ME647718	0.06	2.43	0.01
LEUKOTRIENE A4 (*)	ME647768	0.09	2.36	0.11
DODECENOATE (*)	ME647707	0.12	2.28	0.20
URIDINE 5`-DIPHOSPHO-N-ACETYLGLUCOSAMINE	ME647919	0.13	2.26	0.18
D-GALACTOSAMINE	ME647696	0.06	2.66	0.28
GUANOSINE 5` MONOPHOSPHATE	ME647738	0.05	2.59	0.35
ANDROSTERONE SULFATE (*)	ME647641	0.14	2.52	0.53
URIDINE 5`-DIPHOSPHOGLUCURONIC ACID	ME647918	0.19	2.51	0.54
4-COUMARATE	ME647596	0.16	2.40	0.44
PHENYLALANINE	ME647841	0.17	2.41	0.42
METHIONINE	ME647775	0.18	2.37	0.45
FORMYL-L-METHIONINE	ME647715	0.17	2.35	0.48
N-ACETYL-L-CYSTEINE	ME647794	0.15	2.37	0.48
CHOLINE PHOSPHATE	ME647670	0.26	2.51	0.22
4-ACETAMIDOBUTANOATE	ME647594	0.21	2.45	0.33
N-ACETYL-D-TRYPTOPHAN	ME647791	0.16	2.54	0.30
TRIDECANOIC ACID	ME647910	0.37	2.44	0.19
5-OXO-PROLINE	ME647615	0.35	2.28	0.38
DECANOATE	ME647691	0.31	2.41	0.28
GUANOSINE	ME647736	0.34	2.35	0.32
CARNOSINE	ME647665	0.63	1.95	0.42
RAFFINOSE	ME647870	0.50	2.27	0.40
PHENYLACETALDEHYDE	ME647839	0.55	2.15	0.30
STACHYOSE	ME647887	0.48	2.10	0.42
FLAVIN ADENINE DINUCLEOTIDE	ME647712	0.11	2.13	0.76
HYDROXYISOVALERATE (*)	ME647755	0.14	2.04	0.65
OPHTHALMIC ACID	ME647820	0.23	2.08	0.69
THREONATE (*)	ME647902	0.38	2.05	0.67
AMINOPENTANOIC ACID	ME647637	0.23	2.20	0.57
N-ETHYLMALEIMIDE	ME647804	0.35	2.11	0.54
SERINE	ME647882	0.34	2.13	0.52
ASPARTATE	ME647649	0.30	2.15	0.55
N-ACETYL-L-ASPARTIC ACID	ME647793	0.29	2.14	0.58
5-PHOSPHO-ALPHA-D-RIBOSE	ME647616	0.27	1.91	0.46
PANTOTHENIC ACID	ME647835	0.06	2.10	0.30
THIAMINE	ME647899	0.15	2.07	0.36
2-HYDROXYSTEARATE (*)	ME647571	0.30	2.81	0.79
CORTISONE	ME647679	0.23	2.90	0.44
INOSINE	ME647761	0.24	3.15	0.69
STEAROYLGLYCEROPHOSPHOETHANOLAMINE (*)	ME647889	0.01	3.24	0.08
ARACHIDONATE	ME647644	0.02	3.45	0.03
PALMITOLEIC ACID	ME647832	0.08	3.41	0.01
LAURIC ACID	ME647766	0.23	2.71	0.06
OROTATE	ME647822	0.20	2.60	NA
MYRISTOLEIC ACID	ME647782	0.12	2.85	0.02
DIHOMO-LINOLEATE (*)	ME647699	0.04	2.87	0.09
PALMITOYLGLYCEROPHOSPHOETHANOLAMINE / PALMITOYLPLASMENYLETHANOLAMINE (*)	ME647833	0.05	2.86	0.09
NONADECENOATE (*)	ME647810	0.06	2.87	0.06
CYTIDINE	ME647685	0.04	2.90	0.06
HEPTADECANOATE	ME647744	0.05	2.89	0.06
HEPTADECENOATE (*)	ME647745	0.07	2.90	0.03
MYRISTIC ACID	ME647781	0.06	2.93	0.01
PALMITOLEATE (*)	ME647831	0.07	2.93	0.00
DIHOMO-LINOLENATE (*)	ME647700	0.01	2.94	0.04
OLEOYLGLYCEROPHOSPHOETHANOLAMINE (*)	ME647816	0.01	2.93	0.06
1-OLEOYL-RAC-GLYCEROL	ME647556	0.03	2.97	0.00
DOCOSAPENTAENOATE (*)	ME647705	0.01	2.97	0.02
PALMITOYLGLYCEROPHOSPHOINOSITOL (*)	ME647834	0.01	2.98	0.02
NICOTINAMIDE ADENINE DINUCLEOTIDE	ME647806	0.01	2.65	0.09
CIS-7,10,13,16-DOCOSATETRAENOIC ACID	ME647673	0.07	2.82	0.11
ADENOSINE-5`-DIPHOSPHOGLUCOSE	ME647628	0.06	2.78	0.13
LINOLEOYLGLYCEROPHOSPHOETHANOLAMINE (*)	ME647769	0.07	2.80	0.13
ADENOSINE 5`-DIPHOSPHATE	ME647625	0.08	2.71	0.21
ARACHIDONOYLGLYCEROPHOSPHOINOSITOL (*)	ME647646	0.04	2.77	0.19
URIDINE 5`-DIPHOSPHATE	ME647916	1.30	1.29	0.12
BOC-MET-OH	ME647660	0.78	1.22	NA
O-ACETYL-L-CARNITINE	ME647812	0.80	1.20	NA
PROSTAGLANDIN B1 (*)	ME647855	1.02	0.95	NA
4-PYRIDOXATE	ME647606	1.13	0.87	NA
PALMITATE	ME647830	1.18	0.82	NA
BIOTIN	ME647655	NA	0.82	1.18
N(PAI)-METHYL-L-HISTIDINE	ME647783	NA	0.83	1.17
PYRIDOXINE	ME647866	NA	0.80	1.20
(S)-DIHYDROOROTATE	ME647541	NA	0.79	1.21
BOC-PRO-OH	ME647662	NA	0.92	1.08
CINNAMOYLGLYCINE (*)	ME647672	NA	0.98	1.02
ADENOSINE 5`-TRIPHOSPHATE	ME647627	NA	1.17	0.48
5`-METHYLTHIOADENOSINE	ME647609	NA	1.09	0.82
ETHANOLAMINE PHOSPHATE	ME647710	NA	1.14	0.86
1-AMINOCYCLOPROPANE-1-CARBOXYLATE	ME647553	NA	1.05	0.95
GUANOSINE 5`-DIPHOSPHATE	ME647739	NA	1.04	0.96
CYTIDINE 5`-TRIPHOSPHATE	ME647689	NA	1.11	0.94
TRICOSANOIC ACID	ME647909	NA	1.13	0.94
HYPOTAURINE	ME647756	NA	1.35	0.65
ADENINE	ME647622	NA	1.22	0.78
2-HYDROXYBUTYRIC ACID	ME647568	NA	1.28	0.72
N-ACETYLGLYCINE	ME647792	NA	1.25	0.75
15(S)-HETE (*)	ME647550	0.90	1.29	0.51
CYSTINE	ME647684	0.93	1.49	0.54
DEHYDROISOANDROSTERONE 3-SULFATE	ME647692	0.86	1.56	0.58
PHENYLACETATE (*)	ME647840	0.77	1.53	0.93
INDICAN	ME647758	0.88	1.18	0.86
HEXANOATE	ME647749	0.80	1.25	0.95
N-ACETYL-L-PHENYLALANINE	ME647796	0.76	1.32	0.92
CYCLOHEPTANECARBOXYLIC ACID	ME647681	0.75	1.28	0.70
CYSTATHIONINE	ME647682	0.72	1.29	0.71
METHYLMALONATE	ME647778	0.90	1.31	0.80
SUCCINATE	ME647891	0.85	1.39	0.76
5-AMINOIMIDAZOLE-4-CARBOXAMIDE-1-BETA-D-RIBOFURANOSYL 5`-MONOPHOSPHATE	ME647610	0.86	1.03	1.09
LYSINE	ME647771	0.90	1.07	1.03
NONANOATE	ME647811	1.06	0.97	0.97
URATE	ME647914	1.14	0.90	1.01
HEXACOSANOIC ACID	ME647747	1.06	0.89	1.05
N-ACETYLNEURAMINATE	ME647797	1.05	0.88	1.07
GULONIC ACID	ME647743	1.21	1.03	0.52
OLEATE	ME647815	1.28	0.85	0.60
4-METHYL-2-OXO-PENTANOIC ACID	ME647603	1.31	1.20	0.66
GLUCONIC ACID	ME647719	1.06	1.21	0.73
3-METHYL-2-OXOVALERIC ACID	ME647588	1.14	1.00	0.86
HEPTANOIC ACID	ME647746	1.08	1.09	0.83
3-HYDROXYBENZALDEHYDE	ME647584	0.54	1.46	0.53
ANILINE-2-SULFONIC ACID	ME647642	0.50	1.69	0.56
OCTADECANEDIOATE (*)	ME647814	0.56	1.58	0.64
MYO-INOSITOL	ME647780	0.65	1.63	0.71
PREGN STEROID MONOSULFATE (*)	ME647852	0.73	1.54	0.72
ORNITHINE	ME647821	0.75	1.77	0.73
ADP-RIBOSE	ME647630	0.71	1.72	0.57
LACTATE	ME647765	0.60	1.81	0.59
TETRAHYDROFOLATE	ME647898	0.58	1.77	0.66
ADENOSINE	ME647623	0.42	1.77	1.10
PROSTAGLANDIN H2 (*)	ME647860	0.22	1.77	1.01
URACIL	ME647913	0.19	1.88	0.93
AMINOBUTANOIC ACID	ME647635	0.29	1.52	0.83
OXALATE	ME647825	0.57	1.53	0.90
AMINOHYDROXYBUTANOIC ACID	ME647636	0.49	1.69	0.83
GLUTAMINE	ME647725	0.56	1.62	0.82
XANTHINE	ME647923	0.52	1.60	0.88
CAPRYLIC ACID	ME647664	0.43	1.76	0.81
FRUCTOSE 1,6-BIPHOSPHATE	ME647716	0.41	1.81	0.78
URIDINE	ME647915	0.41	1.82	0.77
GLUTAMIC ACID	ME647724	0.39	1.75	0.87
(S)-LACTATE	ME647542	0.36	1.71	0.94
FUMARIC ACID	ME647717	0.36	2.03	1.25
GLUCURONOLACTONE	ME647723	0.53	2.05	0.89
XANTHOSINE	ME647924	0.07	1.33	1.60
3,4-DIHYDROXYPHENYL GLYCOL	ME647577	0.31	1.04	1.61
KYNURENINE	ME647764	0.27	1.15	1.59
4-VINYLPHENOL SULFATE (*)	ME647607	0.61	1.20	1.18
CYTIDINE 5`-DIPHOSPHOCHOLINE	ME647687	0.72	1.18	1.07
3-SULFINO-L-ALANINE	ME647592	0.74	1.09	1.22
CREATINE	ME647680	0.62	1.08	1.34
4-(2-AMINOPHENYL)-2,4-DIOXOBUTANOATE (*)	ME647593	0.69	1.00	1.31
N-ALPHA-ACETYL-L-LYSINE	ME647800	0.65	0.93	1.25
PYRUVATE	ME647867	0.61	1.42	1.24
GLYCERIC ACID	ME647729	0.30	1.59	1.11
PHOSPHOETHANOLAMINE	ME647846	0.33	1.57	1.10
INOSINE 5`-MONOPHOSPHATE	ME647763	0.51	1.38	1.11
MALATE	ME647772	0.53	1.42	1.05
MALONATE	ME647774	0.45	1.52	1.04
GLYOXYLATE	ME647734	0.41	1.48	1.11
PROLINE	ME647854	0.40	1.45	1.16
6-PHOSPHOGLUCONIC ACID	ME647618	0.37	1.19	1.34
ARACHIDONOYLGLYCEROPHOSPHOETHANOLAMINE (*)	ME647645	0.30	1.37	1.33
DEOXYURIDINE	ME647694	0.32	1.32	1.36
OXOMALONATE	ME647828	0.08	1.30	1.16
S-ADENOSYL-L-HOMOCYSTEINE	ME647875	0.23	1.47	1.29
URIDINE-5-MONOPHOSPHATE	ME647921	0.13	1.46	1.19

Factors:

F1	Pancreas tissue type:Normal area of the pancreas with tumor
F2	Pancreas tissue type:Normal pancreas
F3	Pancreas tissue type:Pancreas tumor

Data matrix