Metabolomics Structure Database

 
MW REGNO: 41998
Common Name:2-Naphthol
Systematic Name:naphthalen-2-ol
RefMet Name:2-Naphthol
Synonyms: [PubChem Synonyms]
Exact Mass:
144.0575 (neutral)    Calculate m/z:
Formula:C10H8O
InChIKey:JWAZRIHNYRIHIV-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Naphthalenes [C0000023]
ClassyFire subclass:Naphthols and derivatives [C0002441]
ClassyFire direct parent:Naphthols and derivatives [C0002441]
Massbank MS spectra:View MS spectra
SMILES:c1ccc2cc(ccc2c1)O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:8663
CHEBI ID:10432
HMDB ID:HMDB0012322
KEGG ID:C11713
Chemspider ID:8341
MetaCyc ID:CPD-8131
Plant Metabolite Hub(Pmhub):MS000004529

Calculated physicochemical properties (?):

Heavy Atoms: 11  
Rings: 2  
Aromatic Rings: 2  
Rotatable Bonds: 0  
van der Waals Molecular volume: 130.63 Å3 molecule-1  
Toplogical Polar Sufrace Area: 20.23 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 1  
logP: 2.55  
Molar Refractivity: 45.61  
Fraction sp3 Carbons: 0.00  
sp3 Carbons: 0  

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

  logo