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2-methoxy-6-(all-trans-hexaprenyl)phenol (M2MDB003602)

Record Information
Version2.0
Creation Date2012-10-10 12:22:18 -0600
Update Date2015-09-17 16:24:58 -0600
Secondary Accession Numbers
  • ECMDB23212
Identification
Name:2-methoxy-6-(all-trans-hexaprenyl)phenol
Description2-methoxy-6-(all-trans-hexaprenyl)phenol is involved in the ubiquinol-n biosynthesis pathway. It is a substrate for the 2-polyprenyl-6-methoxyphenol hydroxylase that catalyses the following reaction: 2-methoxy-6-(all-trans-hexaprenyl)phenol + NADPH + oxygen + H+ <=> 2-methoxy-6-all trans-hexaprenyl-2-methoxy-1,4-benzoquinol + NADP+ + H2O
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms:Not Available
Chemical Formula:C32H46O2
Weight:Average: 462.7064
Monoisotopic: 462.349780716
InChI Key:SYOXGUDIUGHRKM-BETNFHSFSA-N
InChI:InChI=1S/C32H46O2/c1-24(2)12-13-25(3)14-15-26(4)16-17-27(5)18-19-28(6)20-21-29(7)22-23-30-10-9-11-31(34-8)32(30)33/h9-12,14,16,18,20,22,33H,13,15,17,19,21,23H2,1-8H3/b25-14+,26-16+,27-18+,28-20+,29-22+
CAS number:Not Available
IUPAC Name:2-methoxy-6-(3-methylbut-2-en-1-yl)phenol
Traditional IUPAC Name:2-methoxy-6-(3-methylbut-2-en-1-yl)phenol
SMILES:COC1=CC=CC(C\C=C(/C)C\C=C(/C)C\C=C(/C)C\C=C(/C)C\C=C(/C)CC=C(C)C)=C1O
Chemical Taxonomy
Description belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Methoxyphenol
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • 1-hydroxy-4-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • 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 Solubility0.45 g/LALOGPS
logP3.27ALOGPS
logP3.24ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)9.79ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity58.74 m³·mol⁻¹ChemAxon
Polarizability21.61 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, Positivesplash10-0006-0900000000-1f5f37a7572a4668d54fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4u-5900000000-1a11559b691fd5b6bd30View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9200000000-f1460b4dd60ad0cdc77bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-550b92dfa65ff5a9dbcbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-35ab82c7f44dbfa8cf6cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6s-3900000000-38fb30ffde336d258e5eView in MoNA
References
References:Not Available
Synthesis Reference:Not Available
Material Safety Data Sheet (MSDS)Not Available
External Links:
ResourceLink
CHEBI ID62731
HMDB IDNot Available
Pubchem Compound ID14636489
Kegg IDNot Available
ChemSpider IDNot Available
Wikipedia IDNot Available
BioCyc IDNot Available