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3-(all-trans-triprenyl)benzene-1,2-diol (M2MDB003825)

Record Information
Version2.0
Creation Date2012-10-22 13:35:01 -0600
Update Date2015-06-03 17:26:44 -0600
Secondary Accession Numbers
  • ECMDB23435
Identification
Name:3-(all-trans-triprenyl)benzene-1,2-diol
Description3-(all-trans-triprenyl)benzene-1,2-diol is involved in the ubiquinone biosynthetic pathway. It is a substrate for the 3-demethylubiquinone-9 3-methyltransferase that catalyses the following reaction: S-adenosyl-L-methionine + 3-(all-trans-triprenyl)benzene-1,2-diol = S-adenosyl-L-homocysteine + 2-methoxy-6-(all-trans-triprenyl)phenol.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms:Not Available
Chemical Formula:C19H26O2
Weight:Average: 286.4085
Monoisotopic: 286.193280076
InChI Key:VNKKQNZCBITKGE-NCZFFCEISA-N
InChI:InChI=1S/C19H26O2/c1-14(2)8-9-15(3)10-11-16(4)12-13-17-6-5-7-18(20)19(17)21/h5-8,10,12,20-21H,9,11,13H2,1-4H3/b15-10+,16-12+
CAS number:Not Available
IUPAC Name:3-[(2E,5E)-3,6,9-trimethyldeca-2,5,8-trien-1-yl]benzene-1,2-diol
Traditional IUPAC Name:3-[(2E,5E)-3,6,9-trimethyldeca-2,5,8-trien-1-yl]benzene-1,2-diol
SMILES:CC(C)=CC\C(C)=C\C\C(C)=C\CC1=C(O)C(O)=CC=C1
Chemical Taxonomy
Description belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenediols
Direct ParentCatechols
Alternative Parents
Substituents
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
State:Not Available
Charge:0
Melting point:Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility0.0097 g/LALOGPS
logP5.79ALOGPS
logP5.52ChemAxon
logS-4.5ALOGPS
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 Count6ChemAxon
Refractivity92.67 m³·mol⁻¹ChemAxon
Polarizability34.25 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations:Membrane
Reactions:
SMPDB Pathways:Not Available
KEGG Pathways:Not Available
EcoCyc Pathways:Not Available
Concentrations
Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1590000000-9bcd361015ca889d7555View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abi-2910000000-b82f80ea9cf11bf479b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mo-9600000000-e23aa6fa8007e7872522View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1590000000-9bcd361015ca889d7555View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abi-2910000000-b82f80ea9cf11bf479b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mo-9600000000-e23aa6fa8007e7872522View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-ff14cb0a6053f9c64a1aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0190000000-525e5ba3dd15b751a978View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-3930000000-d03faa8e0f2491c1c6d5View in MoNA
References
References:Not Available
Synthesis Reference:Not Available
Material Safety Data Sheet (MSDS)Not Available
External Links:
ResourceLink
CHEBI IDNot Available
HMDB IDNot Available
Pubchem Compound IDNot Available
Kegg IDNot Available
ChemSpider IDNot Available
Wikipedia IDNot Available
BioCyc IDNot Available