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Record Information
Version2.0
Creation Date2012-10-22 13:35:00 -0600
Update Date2015-06-03 17:26:43 -0600
Secondary Accession Numbers
  • ECMDB23431
Identification
Name:3-(all-trans-hexaprenyl)benzene-1,2-diol
Description3-(all-trans-hexaprenyl)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-hexaprenyl)benzene-1,2-diol = S-adenosyl-L-homocysteine + 2-methoxy-6-(all-trans-hexaprenyl)phenol.
Structure
Thumb
Synonyms:Not Available
Chemical Formula:C31H44O2
Weight:Average: 448.6799
Monoisotopic: 448.334130652
InChI Key:SUEXOUCDLKXLBJ-CLANZHPSSA-N
InChI:InChI=1S/C31H44O2/c1-23(2)11-12-24(3)13-14-25(4)15-16-26(5)17-18-27(6)19-20-28(7)21-22-29-9-8-10-30(32)31(29)33/h8-11,13,15,17,19,21,32-33H,12,14,16,18,20,22H2,1-7H3/b24-13+,25-15+,26-17+,27-19+,28-21+
CAS number:Not Available
IUPAC Name:3-[(2E,5E,8E,11E,14E)-3,6,9,12,15,18-hexamethylnonadeca-2,5,8,11,14,17-hexaen-1-yl]benzene-1,2-diol
Traditional IUPAC Name:3-[(2E,5E,8E,11E,14E)-3,6,9,12,15,18-hexamethylnonadeca-2,5,8,11,14,17-hexaen-1-yl]benzene-1,2-diol
SMILES:CC(C)=CC\C(C)=C\C\C(C)=C\C\C(C)=C\C\C(C)=C\C\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 Solubility0.00082 g/LALOGPS
logP7.86ALOGPS
logP9.17ChemAxon
logS-5.7ALOGPS
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 Count12ChemAxon
Refractivity150.27 m³·mol⁻¹ChemAxon
Polarizability54.59 ųChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
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 GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0553900000-ab954f16fae237ea14d0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bt9-1953000000-9149c2e6459b19d0a056View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-6976000000-f80bc389907a04a4a58bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000900000-d701a128779cd8985bffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0100900000-3184511116ba6efd18cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1934400000-f6cca3f4ac570cc322ccView in MoNA
MSMass Spectrum (Electron Ionization)Not AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
References
References:Not Available
Synthesis Reference:Not Available
Material Safety Data Sheet (MSDS)Not Available
External Links:
ResourceLink
CHEBI IDNot Available
HMDB IDNot Available
Pubchem Compound IDNot Available
Kegg IDNot Available
ChemSpider IDNot Available
Wikipedia IDNot Available
BioCyc IDNot Available