Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	41929
Common Name:	Entacapone
Systematic Name:	(2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
RefMet Name:	Entacapone
Synonyms:	[PubChem Synonyms]
Exact Mass:	305.1012 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C14H15N3O5
InChIKey:	JRURYQJSLYLRLN-BJMVGYQFSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Cinnamic acids and derivatives [C0000476]
ClassyFire subclass:	Hydroxycinnamic acids and derivatives [C0001391]
ClassyFire direct parent:	Hydroxycinnamic acids and derivatives [C0001391]
MoNA MS spectra:	View MS spectra
SMILES:	CCN(CC)C(=O)/C(=C/c1cc(c(c(c1)O)O)[N+](=O)[O-])/C#N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281081
CHEBI ID:	4798
HMDB ID:	HMDB0012226
KEGG ID:	C07943
Chemspider ID:	4444537
MetaCyc ID:	CPD-7662
EPA CompTox DB:	DTXCID30810432
Plant Metabolite Hub(Pmhub):	MS000019706

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y