Np mrd loader

Record Information
Version2.0
Created at2022-04-27 20:53:31 UTC
Updated at2022-04-27 20:53:31 UTC
NP-MRD IDNP0050337
Secondary Accession NumbersNone
Natural Product Identification
Common Name(11R)-Hydroxy-6(Z),9(Z),12(Z)-octadecatrienoic acid
Description(6Z,9Z,11S,12Z)-11-hydroxyoctadeca-6,9,12-trienoic 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. (11R)-Hydroxy-6(Z),9(Z),12(Z)-octadecatrienoic acid is found in Lithothamnion corallioides. Based on a literature review very few articles have been published on (6Z,9Z,11S,12Z)-11-hydroxyoctadeca-6,9,12-trienoic acid.
Structure
Thumb
Synonyms
ValueSource
(6Z,9Z,11S,12Z)-11-Hydroxyoctadeca-6,9,12-trienoateGenerator
Chemical FormulaC18H30O3
Average Mass294.4350 Da
Monoisotopic Mass294.21949 Da
IUPAC Name(6Z,9Z,11S,12Z)-11-hydroxyoctadeca-6,9,12-trienoic acid
Traditional Name(6Z,9Z,11S,12Z)-11-hydroxyoctadeca-6,9,12-trienoic acid
CAS Registry NumberNot Available
SMILES
CCCCC\C=C/[C@H](O)\C=C/C\C=C/CCCCC(O)=O
InChI Identifier
InChI=1S/C18H30O3/c1-2-3-4-8-11-14-17(19)15-12-9-6-5-7-10-13-16-18(20)21/h5-6,11-12,14-15,17,19H,2-4,7-10,13,16H2,1H3,(H,20,21)/b6-5-,14-11-,15-12-/t17-/m0/s1
InChI KeyTWTHFEGWSHYELZ-RTZCTPJRSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Lithothamnion corallioides--
Chemical Taxonomy
Description 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
  • Fatty acid
  • Unsaturated fatty acid
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • 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
logP5.37ALOGPS
logP4.99ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)4.92ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity91 m³·mol⁻¹ChemAxon
Polarizability35.64 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 Compound163106100
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available