3-demethylubiquinol-6 (PAMDB120158)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120158
Identification
Name: 3-demethylubiquinol-6
Description:A 3-demethylubiquinol in which the polyprenyl chain contains 6 prenyl units.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 2-hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinol
  • 2-hexaprenyl-3-methyl-5-hydroxy-6-methoxyhydroquinone
  • 3-demethylubiquinol-6
Chemical Formula: C38H58O4
Average Molecular Weight: 578.874
Monoisotopic Molecular Weight: 578.43353
InChI Key: ZQXNZNKHQXLVCV-HGJBZHBGSA-N
InChI:InChI=1S/C38H58O4/c1-27(2)15-10-16-28(3)17-11-18-29(4)19-12-20-30(5)21-13-22-31(6)23-14-24-32(7)25-26-34-33(8)35(39)37(41)38(42-9)36(34)40/h15,17,19,21,23,25,39-41H,10-14,16,18,20,22,24,26H2,1-9H3/b28-17+,29-19+,30-21+,31-23+,32-25+
CAS number: Not Available
IUPAC Name:5-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-3-methoxy-6-methylbenzene-1,2,4-triol
Traditional IUPAC Name: Not Available
SMILES:CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(C(OC)=C(C(O)=C1C)O)O))C)C)C)C)C)C
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as 2-polyprenyl-6-methoxyphenols. These are compounds containing a polyisoprene chain attached at the 2-position of a 6-methoxyphenol group.
Kingdom Organic compounds
Super ClassLipids and lipid-like molecules
Class Prenol lipids
Sub ClassPolyprenylphenols
Direct Parent 2-polyprenyl-6-methoxyphenols
Alternative Parents
Substituents
  • 2-polyprenyl-6-methoxyphenol
  • Polyprenylbenzoquinol
  • Sesterterpenoid
  • Prenylbenzoquinol
  • Ubiquinol skeleton
  • Methoxyphenol
  • Hydroxyquinol derivative
  • Anisole
  • Phenoxy compound
  • M-cresol
  • O-cresol
  • Phenol ether
  • Methoxybenzene
  • Phenol
  • Alkyl aryl ether
  • Toluene
  • Monocyclic benzene moiety
  • Benzenoid
  • Ether
  • Polyol
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular Framework Aromatic homomonocyclic compounds
External Descriptors
  • a small molecule (2-HEXAPRENYL-3-METHYL-5-HYDROXY-6-METHOX)
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight578.878 g/molPubChem
XLogP3-AA12.4 PubChem
Hydrogen Bond Donor Count3 PubChem
Hydrogen Bond Acceptor Count4 PubChem
Rotatable Bond Count18 PubChem
Exact Mass578.434 g/molPubChem
Monoisotopic Mass578.434 g/molPubChem
Topological Polar Surface Area69.9 A^2PubChem
Heavy Atom Count42 PubChem
Formal Charge0 PubChem
Complexity960 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count0 PubChem
Undefined Atom Stereocenter Count0 PubChem
Defined Bond Stereocenter Count5 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
3-demethylubiquinol-6 + S-Adenosylmethionine → Hydrogen ion + Ubiquinol-6 + S-Adenosylhomocysteine
Pathways:
    Spectra
    Spectra: Not Available
    References
    References:
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    CHEBI64253
    PUBCHEM25246205