Record Information
Version2.0
Created at2024-09-11 12:59:29 UTC
Updated at2024-09-11 12:59:29 UTC
NP-MRD IDNP0337908
Secondary Accession NumbersNone
Natural Product Identification
Common Name13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid
Description13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Based on a literature review very few articles have been published on 13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid.
Structure
Thumb
Synonyms
ValueSource
13-Hydroxy-9-methoxy-10-oxo-11-octadecenoateGenerator
Chemical FormulaC19H34O5
Average Mass342.4760 Da
Monoisotopic Mass342.24062 Da
IUPAC Name(11E)-13-hydroxy-9-methoxy-10-oxooctadec-11-enoic acid
Traditional Name(11E)-13-hydroxy-9-methoxy-10-oxooctadec-11-enoic acid
CAS Registry NumberNot Available
SMILES
CCCCCC(O)\C=C\C(=O)C(CCCCCCCC(O)=O)OC
InChI Identifier
InChI=1/C19H34O5/c1-3-4-8-11-16(20)14-15-17(21)18(24-2)12-9-6-5-7-10-13-19(22)23/h14-16,18,20H,3-13H2,1-2H3,(H,22,23)/b15-14+
InChI KeyVFSWPXFUIZSPGW-CCEZHUSRNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassLineolic acids and derivatives
Direct ParentLineolic acids and derivatives
Alternative Parents
Substituents
  • Octadecanoid
  • Long-chain fatty acid
  • Hydroxy fatty acid
  • Keto fatty acid
  • Fatty acid
  • Monosaccharide
  • Unsaturated fatty acid
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • Secondary alcohol
  • Ketone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Dialkyl ether
  • Monocarboxylic acid or derivatives
  • Ether
  • Alcohol
  • Carbonyl group
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.51ChemAxon
pKa (Strongest Acidic)4.68ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity95.78 m³·mol⁻¹ChemAxon
Polarizability40.82 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References