3-(all-trans-diprenyl)benzene-1,2-diol (ECMDB23226) (M2MDB003616)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version2.0
Creation Date2012-10-10 12:22:53 -0600
Update Date2015-09-17 16:24:58 -0600
Secondary Accession Numbers
  • ECMDB23226
Identification
Name:3-(all-trans-diprenyl)benzene-1,2-diol
Description3-(all-trans-diprenyl)benzene-1,2-diol is involved in the ubiquinone biosynthetic pathway. It is a substrate for the 3-demethylubiquinone-9 3-methyltransferase that catalyses the following reaction: S-adenosyl-L-methionine + 3-(all-trans-diprenyl)benzene-1,2-diol = S-adenosyl-L-homocysteine + 2-methoxy-6-(all-trans-diprenyl)phenol.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms:
  • 2-all-trans-polyprenyl-6-hydroxyphenol
  • 3-(all-trans-polyprenyl)catechol
  • 3-(all-trans-polyprenyl)catechols
Chemical Formula:C15H20O2
Weight:Average: 232.3181
Monoisotopic: 232.146329884
InChI Key:FMHVSENGLCNSCW-FMIVXFBMSA-N
InChI:InChI=1S/C15H20O2/c1-11(2)7-8-12(3)9-10-13-5-4-6-14(16)15(13)17/h4-7,9,16-17H,8,10H2,1-3H3/b12-9+
CAS number:Not Available
IUPAC Name:3-(3-methylbut-2-en-1-yl)benzene-1,2-diol
Traditional IUPAC Name:3-(3-methylbut-2-en-1-yl)benzene-1,2-diol
SMILES:CC(C)=CC\C(C)=C\CC1=C(O)C(O)=CC=C1
Chemical Taxonomy
Description belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenediols
Direct ParentCatechols
Alternative Parents
Substituents
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
State:Not Available
Charge:0
Melting point:Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility1.27 g/LALOGPS
logP2.63ALOGPS
logP3.09ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)9.21ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity54.26 m³·mol⁻¹ChemAxon
Polarizability20.02 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations:Membrane
Reactions:
SMPDB Pathways:Not Available
KEGG Pathways:Not Available
EcoCyc Pathways:Not Available
Concentrations
Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-434beb2458b27488df5eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0adi-6900000000-2fa6e7839c1f416e8f39View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9100000000-b9b0f00ea2b6f172752dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-3068a2a529f962b9ae22View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-5f8a322be7e8e342e688View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-4900000000-154c92f11c4a8510acd7View in MoNA
References
References:Not Available
Synthesis Reference:Not Available
Material Safety Data Sheet (MSDS)Not Available
External Links:
ResourceLink
CHEBI ID62729
HMDB IDNot Available
Pubchem Compound ID23318480
Kegg IDNot Available
ChemSpider IDNot Available
Wikipedia IDNot Available
BioCyc IDNot Available