Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	73603
Common Name:	2-benzoyl-5-methoxybenzoquinone
Systematic Name:	2-benzoyl-5-methoxycyclohexa-2,5-diene-1,4-dione
RefMet Name:	2-Benzoyl-5-methoxybenzoquinone
Synonyms:	[PubChem Synonyms]
Exact Mass:	242.0579 (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:	C14H10O4
InChIKey:	KCINGKZYPYEEGX-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzoyl derivatives [C0000321]
ClassyFire direct parent:	Benzoyl derivatives [C0000321]
MoNA MS spectra:	View MS spectra
SMILES:	COC1=CC(=O)C(=CC1=O)C(=O)c1ccccc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6710718
Plant Metabolite Hub(Pmhub):	MS000013121

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