3-(all-trans-octaprenyl)benzene-1,2-diol (CHEM041952)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:45:52 UTC
Update Date2016-11-09 01:22:34 UTC
Accession NumberCHEM041952
Identification
Common Name3-(all-trans-octaprenyl)benzene-1,2-diol
ClassSmall Molecule
DescriptionA 3-(all-trans-polyprenyl)benzene-1,2-diol in which the substituent at position 3 is an all-trans-octaprenyl moiety.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Octaprenyl-6-hydroxyphenolChEBI
3-OctaprenylcatecholChEBI
Chemical FormulaC46H70O2
Average Molecular Mass655.064 g/mol
Monoisotopic Mass654.538 g/mol
CAS Registry NumberNot Available
IUPAC Name3-[(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 Name2-octaprenyl-6-hydroxyphenol
SMILES[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=C(O)C(O)=CC=C1)=C(\C)CCC=C(C)C
InChI IdentifierInChI=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+
InChI KeyYNPGYMZVNLIZLD-BQFKTQOQSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as polyprenylbenzene-1,2-diols. Polyprenylbenzene-1,2-diols are compounds containing a polyisoprene chain attached to a catechol group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassPolyprenylphenols
Direct ParentPolyprenylbenzene-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 FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00029 g/LALOGPS
logP9.71ALOGPS
logP14.71ChemAxon
logS-6.4ALOGPS
pKa (Strongest Acidic)9.21ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity220.88 m³·mol⁻¹ChemAxon
Polarizability85.11 ųChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0312129000-8437c33863881ba7cea8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00c0-1649470000-47757fd3ad962efe01faSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053s-2569570000-1c4e1b069dfcdcd925eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000009000-a53175b2cb988cc5146bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0100019000-c057a57e9add40db6431Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-1512159000-823d19cfee76969e3a65Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0awj-0101194000-b5bbec2d16e420258dacSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-009l-2013692000-6571234a6177920be7b4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05di-0837980000-9f0d8c8c654814d9f342Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000009000-1be28d88036bf99e5c80Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0210129000-fcd884fe58e375a3d4c7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5i-0912312000-a591ae46754aa6bd1a86Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0304113
FooDB IDFDB030400
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc ID2-OCTAPRENYL-6-HYDROXYPHENOL
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4444382
ChEBI ID1233
PubChem Compound ID5280833
Kegg Compound IDC05811
YMDB IDNot Available
ECMDB IDECMDB04117
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10419476
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=8703953