Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51312
Common Name:	1,4-naphthoquinone
Systematic Name:	naphthalene-1,4-dione
RefMet Name:	Naphthoquinone
Synonyms:	1,4-dihydro-1,4-diketonaphthalene; alpha-naphthoquinone; naphthoquinone; p-naphthoquinone [PubChem Synonyms]
Exact Mass:	158.0368 (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:	C10H6O2
InChIKey:	FRASJONUBLZVQX-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:	c1ccc2c(c1)C(=O)C=CC2=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	8530
CHEBI ID:	27418
HMDB ID:	HMDB0244221
MetaCyc ID:	CPD0-954
Plant Metabolite Hub(Pmhub):	MS000010698

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