1-Hydroxymethylnaphthalene (PAMDB000870)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB000870
Identification
Name: 1-Hydroxymethylnaphthalene
Description:1-hydroxymethylnaphthalene 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:
  • (1-naphthyl)methanol
  • (naphthalen-1-yl)methanol
  • 1-Menaphthyl alcohol
  • 1-Naphthalenemethanol
  • 1-Naphthylenemethanol
  • 1-Naphthylmethanol
  • 1-Naphthylmethyl alcohol
  • a-Naphthylcarbinol
  • a-Naphthylmethanol
  • Alpha-Naphthylcarbinol
  • Alpha-Naphthylmethanol
  • Naphthalene-1-methanol
  • α-Naphthylcarbinol
  • α-Naphthylmethanol
Chemical Formula: C11H10O
Average Molecular Weight: 158.1965
Monoisotopic Molecular Weight: 158.073164942
InChI Key: PBLNHHSDYFYZNC-UHFFFAOYSA-N
InChI:InChI=1S/C11H10O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8H2
CAS number: 4780-79-4
IUPAC Name:naphthalen-1-ylmethanol
Traditional IUPAC Name: 1-naphthalenemethanol
SMILES:OCC1=CC=CC2=CC=CC=C12
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: 64 °C
Experimental Properties:
PropertyValueSource
Water Solubility:2.85 mg/mL at 25 oC [SOUTHWORTH,GR & KELLER,JL (1986)]PhysProp
Predicted Properties
PropertyValueSource
Water Solubility0.34 mg/mLALOGPS
logP2.17ALOGPS
logP2.2ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)15.14ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity49.32 m3·mol-1ChemAxon
Polarizability17.55 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Cytoplasm
Reactions:
Pathways:
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4l-0900000000-bfef4ef24e92db18639cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-431cdda2ca3dfe4380f3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-1900000000-dd261bb129c3b52fa1c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-ca46d48ce67138a3e23fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-0900000000-b57dbcfed0ed22e54a0fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0900000000-9248ee6ce8913e6a4a2cView 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 ID38137
HMDB IDHMDB60322
Pubchem Compound ID20908
Kegg IDC14089
ChemSpider ID19669
Wikipedia IDNot Available
BioCyc IDNot Available

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.