Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53369
Common Name:	Plumbagin
Systematic Name:	5-hydroxy-2-methylnaphthalene-1,4-dione
RefMet Name:	Plumbagin
Synonyms:	2-methyl-5-hydroxy-1,4-naphthoquinone; 2-methyljuglone; 5-hydroxy-2-methyl-1,4-naphthalenedione; 5-hydroxy-2-methyl-1,4-naphthoquinone; Plumbagin; plumbaein; plumbagine; plumbagone [PubChem Synonyms]
Exact Mass:	188.0473 (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:	C11H8O3
InChIKey:	VCMMXZQDRFWYSE-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)c2c(cccc2O)C1=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10205
CHEBI ID:	8273
HMDB ID:	HMDB0256646
KEGG ID:	C10387
MetaCyc ID:	CPD-4461
Plant Metabolite Hub(Pmhub):	MS000011454

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