3-(all-trans-octaprenyl)benzene-1,2-diol (PAMDB110772)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110772
Identification
Name: 3-(all-trans-octaprenyl)benzene-1,2-diol
Description:A 3-(all-trans-polyprenyl)benzene-1,2-diol in which the substituent at position 3 is an all-trans-octaprenyl moiety.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 2-octaprenyl-6-hydroxyphenol
Chemical Formula: C46H70O2
Average Molecular Weight: 655.06
Monoisotopic Molecular Weight: 654.5375814912
InChI Key: YNPGYMZVNLIZLD-BQFKTQOQSA-N
InChI: InChI=1S/C46H70O2/c1-36(2)18-10-19-37(3)20-11-21-38(4)22-12-23-39(5)24-13-25-40(6)26-14-27-41(7)28-15-29-42(8)30-16-31-43(9)34-35-44-32-17-33-45(47)46(44)48/h17-18,20,22,24,26,28,30,32-34,47-48H,10-16,19,21,23,25,27,29,31,35H2,1-9H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-34+
CAS number: Not Available
IUPAC Name: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-1,2-diol
Traditional IUPAC Name: Not Available
SMILES:CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(O)=C(O)C=CC=1))C)C)C)C)C)C)C)C
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
  • Tetraterpenoid
  • Polyprenylbenzene-1,2-diol
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular Framework Aromatic homomonocyclic compounds
External Descriptors
  • a 3-\u003ci\u003eall-trans\u003c/i\u003e-polyrenylbenzene-1,2-diol (2-OCTAPRENYL-6-HYDROXYPHENOL)
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight655.064 g/molPubChem
XLogP3-AA16.1 PubChem
Hydrogen Bond Donor Count2 PubChem
Hydrogen Bond Acceptor Count2 PubChem
Rotatable Bond Count23 PubChem
Exact Mass654.538 g/molPubChem
Monoisotopic Mass654.538 g/molPubChem
Topological Polar Surface Area40.5 A^2PubChem
Heavy Atom Count48 PubChem
Formal Charge0 PubChem
Complexity1140 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:
  • Hsu AY, Poon WW, Shepherd JA, Myles DC, Clarke CF (1996)Complementation of coq3 mutant yeast by mitochondrial targeting of the Escherichia coli UbiG polypeptide: evidence that UbiG catalyzes both O-methylation steps in ubiquinone biosynthesis. Biochemistry 35, Pubmed: 8703953
  • Poon WW, Barkovich RJ, Hsu AY, Frankel A, Lee PT, Shepherd JN, Myles DC, Clarke CF (1999)Yeast and rat Coq3 and Escherichia coli UbiG polypeptides catalyze both O-methyltransferase steps in coenzyme Q biosynthesis. The Journal of biological chemistry 274, Pubmed: 10419476
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
ChEBI1233
ChemSpider4444382
IAF126046548
KEGGC05811
PubChem5280833