Showing metabocard for 1-Hydroxypyrene (BMDB0096025)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 16:59:58 UTC
Update Date2020-04-22 18:55:35 UTC
BMDB IDBMDB0096025
Secondary Accession Numbers
  • BMDB96025
Metabolite Identification
Common Name1-Hydroxypyrene
Description1-Hydroxypyrene, also known as 1-pyrenol or pyren-1-ol, belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached. 1-Hydroxypyrene is an extremely weak basic (essentially neutral) compound (based on its pKa). 1-Hydroxypyrene is a potentially toxic compound.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Hydroxy pyreneHMDB
1-PyrenolHMDB
Pyren-1-olHMDB
Chemical FormulaC16H12O
Average Molecular Weight220.2659
Monoisotopic Molecular Weight220.088815006
IUPAC Name1,5-dihydropyren-1-ol
Traditional Name1,5-dihydropyren-1-ol
CAS Registry NumberNot Available
SMILES
OC1C=CC2=CCC3=C4C(C=CC1=C24)=CC=C3
InChI Identifier
InChI=1S/C16H12O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-3,5-9,14,17H,4H2
InChI KeyCDYIVSAQQUIYKS-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenanthrenes and derivatives
Sub ClassPhenanthrols
Direct ParentPhenanthrols
Alternative Parents
Substituents
  • Phenanthrol
  • Phenalen
  • Naphthalene
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.43ALOGPS
logP3.05ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)13.96ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity71.11 m³·mol⁻¹ChemAxon
Polarizability24.36 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-0290000000-e4b302a0328797592df1View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0udi-3090000000-65cbe803b057aa263256View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uk9-0090000000-58858cf49733150cb6a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uk9-0190000000-bff0e85d413a5f49e8ebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0390000000-2d4824111e5b0b9bd928View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-479ab5f08a52648242bdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-fd07aed54a4ca5a37d3eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-1890000000-7233fddab6fc48b66023View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0013139
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029309
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC14519
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1-Hydroxypyrene
METLIN IDNot Available
PubChem Compound53481631
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available