Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42708
Common Name:	Tolcapone
Systematic Name:	5-[(4-methylphenyl)carbonyl]-3-nitrobenzene-1,2-diol
RefMet Name:	Tolcapone
Synonyms:	[PubChem Synonyms]
Exact Mass:	273.0637 (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:	C14H11NO5
InChIKey:	MIQPIUSUKVNLNT-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzophenones [C0000120]
ClassyFire direct parent:	Benzophenones [C0000120]
MoNA MS spectra:	View MS spectra
SMILES:	Cc1ccc(cc1)C(=O)c1cc(c(c(c1)O)O)[N+](=O)[O-]
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	4659569
CHEBI ID:	63630
HMDB ID:	HMDB0014468
KEGG ID:	C07949
Chemspider ID:	3848682
MetaCyc ID:	CPD-7664
EPA CompTox DB:	DTXCID903685
Plant Metabolite Hub(Pmhub):	MS000019707

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