Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49654
Common Name:	Nitecapone
Systematic Name:	3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]pentane-2,4-dione
RefMet Name:	Nitecapone
Synonyms:	[PubChem Synonyms]
Exact Mass:	265.0586 (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:	C12H11NO6
InChIKey:	UPMRZALMHVUCIN-UHFFFAOYSA-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]
SMILES:	CC(=O)C(=Cc1cc(c(c(c1)O)O)N(=O)=O)C(=O)C
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5464105
CHEBI ID:	166596
HMDB ID:	HMDB0041949
Chemspider ID:	4576539
MetaCyc ID:	CPD-7663
EPA CompTox DB:	DTXCID9073838

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