(2-Naphthyl)methanol (PAMDB000856)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB000856
Identification
Name: (2-Naphthyl)methanol
Description:(2-naphthyl)methanol is a member of the chemical class known as Naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • (naphthalen-2-yl)methanol
  • 2-Hydroxymethylnaphthalene
  • 2-Naphthalene methonal
  • 2-Naphthalenemethanol
  • 2-Naphthylmethanol
  • Naphthalen-2-yl-methanol
Chemical Formula: C11H10O
Average Molecular Weight: 158.1965
Monoisotopic Molecular Weight: 158.073164942
InChI Key: MFGWMAAZYZSWMY-UHFFFAOYSA-N
InChI:InChI=1S/C11H10O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8H2
CAS number: 1592-38-7
IUPAC Name:naphthalen-2-ylmethanol
Traditional IUPAC Name: 2-naphthalenemethanol
SMILES:OCC1=CC2=CC=CC=C2C=C1
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
Kingdom Organic compounds
Super ClassBenzenoids
Class Naphthalenes
Sub ClassNot Available
Direct Parent Naphthalenes
Alternative Parents
Substituents
  • Naphthalene
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homopolycyclic compound
Molecular Framework Aromatic homopolycyclic compounds
External Descriptors
Physical Properties
State: Solid
Charge:0
Melting point: 81.3 °C
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility0.287 mg/mLALOGPS
logP2.28ALOGPS
logP2.2ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)14.96ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity49.32 m3·mol-1ChemAxon
Polarizability17.75 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Cytoplasm
Reactions:
(2-Naphthyl)methanol + NAD <> 2-Naphthaldehyde + NADH + Hydrogen ion
Pathways:
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4l-0900000000-6ab588a370ce42b90102View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-4315070c5866b9300097View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-1900000000-bfc5712522445e222234View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-76b234c378af36dccd11View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-0900000000-328e6b0c35f9a435784eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0900000000-56f0eb46d9782efaee97View in MoNA
References
References:
  • Kanehisa, M., Goto, S., Sato, Y., Furumichi, M., Tanabe, M. (2012). "KEGG for integration and interpretation of large-scale molecular data sets." Nucleic Acids Res 40:D109-D114. Pubmed: 22080510
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
CHEBI ID27615
HMDB IDHMDB60303
Pubchem Compound ID74128
Kegg IDC02909
ChemSpider ID66741
Wikipedia IDNot Available
BioCyc IDNot Available
Ligand Expo2NA

Enzymes

Protein Details
• S-(hydroxymethyl)glutathione dehydrogenase
General function:
Involved in zinc ion binding
Specific function:
Has high formaldehyde dehydrogenase activity in the presence of glutathione and catalyzes the oxidation of normal alcohols in a reaction that is not GSH-dependent. In addition, hemithiolacetals other than those formed from GSH, including omega-thiol fatty acids, also are substrates
Gene Name:
frmA
Locus Tag:
PA3629
Molecular weight:
39.2 kDa
Reactions
S-(hydroxymethyl)glutathione + NAD(P)(+) = S-formylglutathione + NAD(P)H.
An alcohol + NAD(+) = an aldehyde or ketone + NADH.