Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69434
Common Name:	Droserone
Systematic Name:	4,8-dihydroxy-3-methyl-naphthalene-1,2-dione
RefMet Name:	Droserone
Synonyms:	AC1L9DBN; SureCN5858407; CHEMBL1915212; CTK1D7682 [PubChem Synonyms]
Exact Mass:	204.0423 (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:	C11H8O4
InChIKey:	KILMMLMKSQWMTN-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Aromatic polyketides
LIPID MAPS subclass:	Naphthalenes and naphthoquinones
SMILES:	CC1=C(c2cccc(c2C(=O)C1=O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442739
CHEBI ID:	4718
KEGG ID:	C10335
EPA CompTox DB:	DTXCID701320121
Plant Metabolite Hub(Pmhub):	MS000021564

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