6-methoxy-3-methyl-2-all-trans-octaprenyl-1,4-benzoquinol (PAMDB110443)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110443
Identification
Name: 6-methoxy-3-methyl-2-all-trans-octaprenyl-1,4-benzoquinol
Description:A polyprenylhydroquinone in which the polyprenyl substituent is octaprenyl at C-3; methoxy and methyl groups are also present at C-5 and C-2 respectively.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 2-octaprenyl-3-methyl-6-methoxy-1,4-benzenediol
  • 6-methoxy-3-methyl-2-octaprenylquinol
  • 2-octaprenyl-3-methyl-6-methoxyhydroquinone
  • 2-octaprenyl-3-methyl-6-methoxyquinol
Chemical Formula: C48H74O3
Average Molecular Weight: 699.11
Monoisotopic Molecular Weight: 698.5637962417
InChI Key: HDSGDGSLNMIMKU-KFSSTAEESA-N
InChI: InChI=1S/C48H74O3/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-45-44(10)46(49)35-47(51-11)48(45)50/h19,21,23,25,27,29,31,33,35,49-50H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23+,39-25+,40-27+,41-29+,42-31+,43-33+
CAS number: Not Available
IUPAC Name:5-methoxy-2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzene-1,4-diol
Traditional IUPAC Name: Not Available
SMILES:CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(C(OC)=CC(=C1C)O)O))C)C)C)C)C)C)C)C
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as polyprenyl quinols. These are compounds containing a polyisoprene chain attached to a quinol(hydroquinone) at the second ring position.
Kingdom Organic compounds
Super ClassLipids and lipid-like molecules
Class Prenol lipids
Sub ClassQuinone and hydroquinone lipids
Direct Parent Polyprenyl quinols
Alternative Parents
Substituents
  • Tetraterpenoid
  • 2-polyprenyl-6-methoxyphenol
  • Polyprenylbenzoquinol
  • Polyprenylphenol
  • Methoxyphenol
  • Anisole
  • Hydroquinone
  • M-cresol
  • Phenoxy compound
  • O-cresol
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Toluene
  • Monocyclic benzene moiety
  • Benzenoid
  • Ether
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular Framework Aromatic homomonocyclic compounds
External Descriptors
  • a 6-methoxy-3-methyl-2-\u003ci\u003eall-trans\u003c/i\u003e-polyprenyl-1,4-benzoquinol (OCTAPRENYL-METHYL-METHOXY-BENZQ)
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight699.117 g/molPubChem
XLogP3-AA16.5 PubChem
Hydrogen Bond Donor Count2 PubChem
Hydrogen Bond Acceptor Count3 PubChem
Rotatable Bond Count24 PubChem
Exact Mass698.564 g/molPubChem
Monoisotopic Mass698.564 g/molPubChem
Topological Polar Surface Area49.7 A^2PubChem
Heavy Atom Count51 PubChem
Formal Charge0 PubChem
Complexity1230 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count0 PubChem
Undefined Atom Stereocenter Count0 PubChem
Defined Bond Stereocenter Count7 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
Spectra
Spectra: Not Available
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
ChEBI60656
IAF12601446539
PubChem49852330