Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67464
Common Name:	Lapachol
Systematic Name:	4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione
RefMet Name:	Lapachol
Synonyms:	Tecomin; Bethabarra wood; Greenhartin; Lapachol wood [PubChem Synonyms]
Exact Mass:	242.0943 (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:	C15H14O3
InChIKey:	CWPGNVFCJOPXFB-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:	CC(=CCC1=C(c2ccccc2C(=O)C1=O)O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3884
HMDB ID:	HMDB0253978
KEGG ID:	C10366
BMRB ID:	bmse000989
EPA CompTox DB:	DTXCID80210382
Plant Metabolite Hub(Pmhub):	MS000002766

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