3-methoxy-4-hydroxy-5-all-trans-nonaprenylbenzoate (CHEM041979)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:46:30 UTC
Update Date2016-11-09 01:22:34 UTC
Accession NumberCHEM041979
Identification
Common Name3-methoxy-4-hydroxy-5-all-trans-nonaprenylbenzoate
ClassSmall Molecule
DescriptionA 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate in which the polyprenyl chain contains 9 prenyl units; major species at pH 7.3.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-Methoxy-4-hydroxy-5-all-trans-nonaprenylbenzoateChEBI
3-Methoxy-4-hydroxy-5-nonaprenylbenzoateChEBI
4-Hydroxy-3-methoxy-5-nonaprenylbenzoateChEBI
all-trans-3-Nonaprenyl-4-hydroxy-5-methoxybenzoateChEBI
all-trans-4-Hydroxy-3-methoxy-5-nonaprenylbenzoateChEBI
3-Methoxy-4-hydroxy-5-all-trans-nonaprenylbenzoic acidGenerator
3-Methoxy-4-hydroxy-5-nonaprenylbenzoic acidGenerator
4-Hydroxy-3-methoxy-5-nonaprenylbenzoic acidGenerator
all-trans-3-Nonaprenyl-4-hydroxy-5-methoxybenzoic acidGenerator
all-trans-4-Hydroxy-3-methoxy-5-nonaprenylbenzoic acidGenerator
3-Nonaprenyl-4-hydroxy-5-methoxybenzoic acidGenerator
Chemical FormulaC53H79O4
Average Molecular Mass780.212 g/mol
Monoisotopic Mass779.598 g/mol
CAS Registry NumberNot Available
IUPAC Name4-hydroxy-3-methoxy-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]benzoate
Traditional Name4-hydroxy-3-methoxy-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]benzoate
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])CC\C(C)=C(/[H])CC1=CC(=CC(OC)=C1[O-])C(O)=O)=C(\C)CCC=C(C)C
InChI IdentifierInChI=1S/C53H80O4/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-49-38-50(53(55)56)39-51(57-11)52(49)54/h20,22,24,26,28,30,32,34,36,38-39,54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3,(H,55,56)/p-1/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+
InChI KeyFDPPBYXDOXRDHA-JSGWLJPKSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as polyterpenoids. These are terpenoids consisting of more than eight isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassPolyterpenoids
Direct ParentPolyterpenoids
Alternative Parents
Substituents
  • Polyterpenoid
  • M-methoxybenzoic acid or derivatives
  • Benzoic acid or derivatives
  • Benzoic acid
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Benzoyl
  • Alkyl aryl ether
  • Phenoxide
  • Monocyclic benzene moiety
  • Benzenoid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic anion
  • 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 Solubility0.0002 g/LALOGPS
logP9.61ALOGPS
logP16.18ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)4.12ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area69.59 ŲChemAxon
Rotatable Bond Count28ChemAxon
Refractivity267.26 m³·mol⁻¹ChemAxon
Polarizability100.87 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, Negativesplash10-03fr-0000000900-bfe0dfdfc3952c5e155aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03yr-0000000900-9deeb8bef36b4d50ebbbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0000001900-a73b3eae468cd3b1072dSpectrum
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 IDHMDB0304137
FooDB IDFDB030438
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD-9898
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID26332874
ChEBI ID62791
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available