Showing metabocard for 1-Naphthol (BMDB0012138)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:33:01 UTC
Update Date2020-04-22 15:48:40 UTC
BMDB IDBMDB0012138
Secondary Accession Numbers
  • BMDB12138
Metabolite Identification
Common Name1-Naphthol
Description1-Naphthol, also known as alpha-naphthol, belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position. Based on a literature review a significant number of articles have been published on 1-Naphthol.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1-HydroxynaphthaleneChEBI
1-NaphthalenolChEBI
alpha-HydroxynaphthaleneChEBI
alpha-NaphtholChEBI
a-HydroxynaphthaleneGenerator
Α-hydroxynaphthaleneGenerator
a-NaphtholGenerator
Α-naphtholGenerator
1-Naphthol, 1-(14)C-labeledMeSH
1-Naphthol, 2-(13)C-labeledMeSH
1-Naphthol, ion(1+)MeSH
1-Naphthol, lithium saltMeSH
1-Naphthol, potassium saltMeSH
1-Naphthol, sodium saltMeSH
1-Naphthyl alcoholHMDB
alpha-Naphthyl alcoholHMDB
BASF ursol ernHMDB
Durafur developer DHMDB
Fouramine ernHMDB
Fourrine 99HMDB
Fourrine ernHMDB
furro ERHMDB
nako TRBHMDB
Naphthol-1HMDB
Naphthyl-1-olHMDB
Tertral ernHMDB
Ursol ernHMDB
Zoba ernHMDB
Chemical FormulaC10H8O
Average Molecular Weight144.1699
Monoisotopic Molecular Weight144.057514878
IUPAC Namenaphthalen-1-ol
Traditional Namenaphthol
CAS Registry Number90-15-3
SMILES
OC1=C2C=CC=CC2=CC=C1
InChI Identifier
InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H
InChI KeyKJCVRFUGPWSIIH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthols and derivatives
Direct ParentNaphthols and derivatives
Alternative Parents
Substituents
  • 1-naphthol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.79ALOGPS
logP2.66ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)9.6ChemAxon
pKa (Strongest Basic)-5.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.49 m³·mol⁻¹ChemAxon
Polarizability15.45 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014l-3900000000-61210a72d0e1913d7c72View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014l-3900000000-61210a72d0e1913d7c72View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kf-0900000000-c0995f3a682409c43837View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0g4i-9850000000-192f1a8f4045c6c2e6a6View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - APCI-ITFT , negativesplash10-0006-0900000000-4e151ced4980c51dbed0View in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-014i-0900000000-8fc12807dac2f94e7abaView in MoNA
LC-MS/MSLC-MS/MS Spectrum - APCI-ITFT , positivesplash10-014i-0900000000-c536d76de8d3df4d5774View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 45V, Negativesplash10-0006-0900000000-95369892ad06085feeaaView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 60V, Negativesplash10-0006-0900000000-4359d09beb852a6b4d8dView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-0002-0900000000-81d05a973c3d900077c6View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-014j-0900000000-f42d4778921cb7d4089aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0002-0900000000-5eddad361f7fcd8098bfView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-0002-0900000000-5d003cf06a82f555ebdaView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-0uxr-1900000000-6b7e7dbf4dd9988bdb69View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-0udi-1900000000-8f3c86f1fed8a21368e1View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-0006-0900000000-ec57dc12ddf60a2741f0View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-014i-0900000000-751c55e1dc2b820d2fb8View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-014i-0900000000-0809d3facff6212072efView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-0gb9-1900000000-f5b727eb0fe4a390c043View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-014i-0900000000-49134c89950d7d99c9d1View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 75V, Negativesplash10-00kf-0900000000-b57369b32440fe60da1dView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-014i-0900000000-8fc12807dac2f94e7abaView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 90V, Negativesplash10-014i-0900000000-8a33e2a4035f1d5db4c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-17872f169fc1a3b9a589View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-7ff94ab855e29de86608View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fb9-2900000000-54aee2dee46145420c78View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-3cb1d47c2a60e27a99d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-027fc605a3ec221e62c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-1900000000-9d25f4653afbb98405fdView in MoNA
MSMass Spectrum (Electron Ionization)splash10-00kf-2900000000-464e7ef19c6bd0e23869View in MoNA
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Not AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0012138
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB005841
KNApSAcK IDC00052604
Chemspider ID6739
KEGG Compound IDC11714
BioCyc IDNAPHTHOL
BiGG IDNot Available
Wikipedia Link1-Naphthol
METLIN IDNot Available
PubChem Compound7005
PDB ID1NP
ChEBI ID10319
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available