Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68041
Common Name:	Deoxylapachol
Systematic Name:	2-(3-methylbut-2-enyl)naphthalene-1,4-dione
RefMet Name:	Deoxylapachol
Synonyms:	1,4-Naphthalenedione, 2-(3-methyl-2-butenyl)-; CHEBI:28192; 2-Deoxylapachol [PubChem Synonyms]
Exact Mass:	226.0994 (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:	C15H14O2
InChIKey:	OSDFYZPKJKRCRR-UHFFFAOYSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	CC(=CCC1=CC(=O)c2ccccc2C1=O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	97448
KEGG ID:	C10325
EPA CompTox DB:	DTXCID70111677
Marine Natural Products DB:	CMNPD4722
Plant Metabolite Hub(Pmhub):	MS000021556

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