3-octaprenyl-4-hydroxybenzoate (PAMDB110810)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110810
Identification
Name: 3-octaprenyl-4-hydroxybenzoate
Description:A monohydroxybenzoate that is 4-hydroxybenzoate substituted by an octaprenyl group at position 3.
Structure
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🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
Chemical Formula: C47H69O3
Average Molecular Weight: 682.06
Monoisotopic Molecular Weight: 682.5324961133
InChI Key: UTIBHEBNILDQKX-LQOKPSQISA-M
InChI: InChI=1S/C47H70O3/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47(49)50)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35,48H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,49,50)/p-1/b37-19+,38-21+,39-23+,40-25+,41-27+,42-29+,43-31+
CAS number: Not Available
IUPAC Name:4-hydroxy-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]benzoate
Traditional IUPAC Name: Not Available
SMILES:CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(=C(O)C=CC(C(=O)[O-])=C1))C)C)C)C)C)C)C)C
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as polyprenylphenols. These are compounds containing a polyisoprene chain attached to a phenol group.
Kingdom Organic compounds
Super ClassLipids and lipid-like molecules
Class Prenol lipids
Sub ClassPolyprenylphenols
Direct Parent Polyprenylphenols
Alternative Parents
Substituents
  • Tetraterpenoid
  • Polyprenylphenol
  • Hydroxybenzoic acid
  • Benzoic acid or derivatives
  • Benzoic acid
  • Benzoyl
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic anion
  • Aromatic homomonocyclic compound
Molecular Framework Aromatic homomonocyclic compounds
External Descriptors
  • a 4-hydroxy-3-polyprenylbenzoate (3-OCTAPRENYL-4-HYDROXYBENZOATE)
Physical Properties
State: Not Available
Charge:-1
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight682.066 g/molPubChem
XLogP3-AA16.7 PubChem
Hydrogen Bond Donor Count1 PubChem
Hydrogen Bond Acceptor Count3 PubChem
Rotatable Bond Count24 PubChem
Exact Mass681.525 g/molPubChem
Monoisotopic Mass681.525 g/molPubChem
Topological Polar Surface Area60.4 A^2PubChem
Heavy Atom Count50 PubChem
Formal Charge-1 PubChem
Complexity1240 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
ChEBI1617
ChemSpider5256806
IAF126046544
KEGGC05809
PubChem54685638