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2-methoxy-6-(all-trans-hexaprenyl)-1,4-benzoquinol (M2MDB003534)

Record Information
Version2.0
Creation Date2012-10-10 12:18:44 -0600
Update Date2015-09-17 16:24:57 -0600
Secondary Accession Numbers
  • ECMDB23144
Identification
Name:2-methoxy-6-(all-trans-hexaprenyl)-1,4-benzoquinol
Description2-methoxy-6-(all-trans-hexaprenyl)-1,4-benzoquinol is involved in the ubiquinone biosynthesis pathway. It is a substrate of 2-methoxy-6-polyprenyl-1,4-benzoquinol methylase.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms:
  • 2-(2E,6E,10E,14E,18E)-3,7,11,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaen-1-yl-6-methoxy-1,4-benzenediol
  • 2-(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl-6-methoxybenzene-1,4-diol
  • 2-hexaprenyl-6-methoxy-1,4-benzoquinol
  • 2-methoxy-6-all-trans-polyprenyl-1,4-benzoquinol
  • 3-hexaprenyl-5-methoxy-1,4-benzoquinol
  • 5-methoxy-3-hexaprenylhydroquinone
  • 5-methoxy-3-hexaprenylquinol
  • 6-methoxy-2-hexaprenylhydroquinone
  • 6-methoxy-2-hexaprenylquinol
Chemical Formula:C37H56O3
Weight:Average: 548.8387
Monoisotopic: 548.422945658
InChI Key:ZAGWHOPYPMUKOK-UHFFFAOYSA-N
InChI:InChI=1S/C37H56O3/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38)27-36(40-8)37(34)39/h14,16,18,20,22,24,26-27,38-39H,9-13,15,17,19,21,23,25H2,1-8H3
CAS number:Not Available
IUPAC Name:2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-6-methoxybenzene-1,4-diol
Traditional IUPAC Name:5-methoxy-3-hexaprenylquinol
SMILES:COC1=CC(O)=CC(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)=C1O
Chemical Taxonomy
Description belongs to the class of organic compounds known as 2-polyprenyl-6-methoxyphenols. 2-polyprenyl-6-methoxyphenols are compounds containing a polyisoprene chain attached at the 2-position of a 6-methoxyphenol group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassPolyprenylphenols
Direct Parent2-polyprenyl-6-methoxyphenols
Alternative Parents
Substituents
  • 2-polyprenyl-6-methoxyphenol
  • Polyprenylbenzoquinol
  • Sesterterpenoid
  • Prenylbenzoquinol
  • Methoxyphenol
  • Anisole
  • Hydroquinone
  • Phenoxy compound
  • Phenol ether
  • Methoxybenzene
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Benzenoid
  • Ether
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physical Properties
State:Not Available
Charge:0
Melting point:Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility0.00041 g/LALOGPS
logP8.74ALOGPS
logP11.24ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)9.73ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.69 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity179.74 m³·mol⁻¹ChemAxon
Polarizability69.41 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 LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0223090000-fb0d8223831f2542b877View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f95-2689430000-628d7903ae3713c64175View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5a-1389410000-e539e8934cdd393b9c15View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000090000-6852c53f45c311ec26b5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0000190000-c7da31de373ac1902a8cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fzj-2200980000-647b0a7fca1df1faf7c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0010940000-f7d8b2679612010370d7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0g4i-0433900000-af7b81f8b391a8ac1689View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zmj-0759700000-696c4e0c81c877bd5113View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000090000-8df433f72927aa4cdcd9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uds-0900030000-7f30b5a3a9845e11ef13View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0faa-1925110000-e4c4926f1ffe3cf10526View in MoNA
References
References:Not Available
Synthesis Reference:Not Available
Material Safety Data Sheet (MSDS)Not Available
External Links:
ResourceLink
CHEBI ID61472
HMDB IDHMDB0304075
Pubchem Compound IDNot Available
Kegg IDC19858
ChemSpider ID26332237
Wikipedia IDNot Available
BioCyc IDNot Available