2-Naphthaldehyde (PAMDB000896)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB000896
Identification
Name: 2-Naphthaldehyde
Description:2-naphthaldehyde 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:
  • 2-Formylnaphthalene
  • 2-Naphthalenecarboxaldehyde
  • 2-Naphthalenecarboxaldehyde (9CI)
  • b-Formylnaphthalene
  • b-Naphthaldehyde
  • b-Naphthylaldehyde
  • b-Naphthylcarboxaldehyde
  • Beta-Formylnaphthalene
  • Beta-Naphthaldehyde
  • Beta-Naphthylaldehyde
  • Beta-Naphthylcarboxaldehyde
  • N206_ALDRICH
  • NAPHTHALENE-2-CARBONITRILE
  • β-Formylnaphthalene
  • β-Naphthaldehyde
  • β-Naphthylaldehyde
  • β-Naphthylcarboxaldehyde
Chemical Formula: C11H8O
Average Molecular Weight: 156.1806
Monoisotopic Molecular Weight: 156.057514878
InChI Key: PJKVFARRVXDXAD-UHFFFAOYSA-N
InChI:InChI=1S/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H
CAS number: 66-99-9
IUPAC Name:naphthalene-2-carbaldehyde
Traditional IUPAC Name: 2-naphthaldehyde
SMILES:O=CC1=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
  • Benzoyl
  • Aryl-aldehyde
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aromatic homopolycyclic compound
Molecular Framework Aromatic homopolycyclic compounds
External Descriptors
Physical Properties
State: Solid
Charge:0
Melting point: 62 °C
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility0.0785 mg/mLALOGPS
logP3ALOGPS
logP2.68ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity49.09 m3·mol-1ChemAxon
Polarizability16.83 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, Positivesplash10-0a4i-0900000000-d4001d81b371dc587846View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-10d1a64a1302bb784dd5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-3900000000-f68aa9c96fdd352b0e6eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-e4c4ff203b034768d30dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-e4c4ff203b034768d30dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0900000000-c40c461869cd95a91ad3View 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 ID52368
HMDB IDHMDB60349
Pubchem Compound ID6201
Kegg IDC14099
ChemSpider ID5966
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.