3-demethylubiquinol-9 (PAMDB120558)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120558
Identification
Name: 3-demethylubiquinol-9
Description:Not Available
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:Not Available
Chemical Formula: C53H82O4
Average Molecular Weight: 783.228
Monoisotopic Molecular Weight: 782.62134
InChI Key: RDAZKSIGEYPYHO-NSCWJZNLSA-N
InChI:InChI=1S/C53H82O4/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)50(54)53(57-12)52(56)51(49)55/h21,23,25,27,29,31,33,35,37,54-56H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b40-23+,41-25+,42-27+,43-29+,44-31+,45-33+,46-35+,47-37+
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(=C(C)C(O)=C(OC)C(O)=C(O)1)
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as polyprenylbenzene-1,2-diols. These are compounds containing a polyisoprene chain attached to a catechol group.
Kingdom Organic compounds
Super ClassLipids and lipid-like molecules
Class Prenol lipids
Sub ClassPolyprenylphenols
Direct Parent Polyprenylbenzene-1,2-diols
Alternative Parents
Substituents
  • Polyterpenoid
  • Polyprenylbenzene-1,2-diol
  • Polyprenylbenzoquinol
  • Ubiquinol skeleton
  • Prenylbenzoquinol
  • Methoxyphenol
  • Hydroxyquinol derivative
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • M-cresol
  • O-cresol
  • P-cresol
  • Phenol ether
  • Alkyl aryl ether
  • Toluene
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Ether
  • Polyol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular Framework Aromatic homomonocyclic compounds
External Descriptors
  • a demethylated ubiquinol (CPD-7158)
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight783.235 g/molPubChem
XLogP3-AA18 PubChem
Hydrogen Bond Donor Count3 PubChem
Hydrogen Bond Acceptor Count4 PubChem
Rotatable Bond Count27 PubChem
Exact Mass782.621 g/molPubChem
Monoisotopic Mass782.621 g/molPubChem
Topological Polar Surface Area69.9 A^2PubChem
Heavy Atom Count57 PubChem
Formal Charge0 PubChem
Complexity1420 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count0 PubChem
Undefined Atom Stereocenter Count0 PubChem
Defined Bond Stereocenter Count8 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
3-demethylubiquinol-9 + S-Adenosylmethionine → Hydrogen ion + Ubiquinol-9 + S-Adenosylhomocysteine
Pathways:
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    PUBCHEM50986111