Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	41859
Common Name:	1-Naphthol
Systematic Name:	naphthalen-1-ol
RefMet Name:	1-Naphthol
Synonyms:	[PubChem Synonyms]
Exact Mass:	144.0575 (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:	C10H8O
InChIKey:	KJCVRFUGPWSIIH-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Naphthalenes [C0000023]
ClassyFire subclass:	Naphthols and derivatives [C0002441]
ClassyFire direct parent:	Naphthols and derivatives [C0002441]
MoNA MS spectra:	View MS spectra
SMILES:	c1ccc2c(c1)cccc2O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7005
CHEBI ID:	10319
HMDB ID:	HMDB0012138
KEGG ID:	C11714
Chemspider ID:	6739
MetaCyc ID:	NAPHTHOL
EPA CompTox DB:	DTXCID401793
Plant Metabolite Hub(Pmhub):	MS000001918

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