Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37914
Common Name:	Menadione
Systematic Name:	2-methyl-1,4-dihydronaphthalene-1,4-dione
RefMet Name:	Menadione
Synonyms:	[PubChem Synonyms]
Exact Mass:	172.0524 (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:	C11H8O2
InChIKey:	MJVAVZPDRWSRRC-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Naphthalenes [C0000023]
ClassyFire subclass:	Naphthoquinones [C0000153]
ClassyFire direct parent:	Naphthoquinones [C0000153]
MoNA MS spectra:	View MS spectra
SMILES:	CC1=CC(=O)c2ccccc2C1=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4055
CHEBI ID:	28869
HMDB ID:	HMDB0001892
KEGG ID:	C05377
Chemspider ID:	3915
METLIN ID:	3910
MetaCyc ID:	CPD-3766
EPA CompTox DB:	DTXCID801715
Plant Metabolite Hub(Pmhub):	MS000002272

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