Record Information
Version1.0
Creation date2010-04-08 22:10:16 UTC
Update date2019-11-26 03:07:13 UTC
Primary IDFDB012619
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(Z,Z)-11,14-Eicosadienoic acid
DescriptionIsolated from lipids of Ginkgo biloba (ginkgo) Eicosadienoic acid is an omega 6 fatty acid found in human milk (PMID: 15256803). Omega-6 fatty acids) are a family of unsaturated fatty acids which have in common a carbon-carbon double bond in the n−6 position; that is, the sixth bond from the end of the fatty acid. The biological effects of the omega−6 fatty acids are largely mediated by their conversion to n-6 eicosanoids that bind to diverse receptors found in every tissue of the body.
CAS Number2091-39-6
Structure
Thumb
Synonyms
SynonymSource
(Z,Z)-11,14-EicosadienoateGenerator
(11Z,14Z)-Eicosa-11,14-dienoateGenerator
(11Z,14Z)-Eicosa-11,14-dienoic acidbiospider
(11Z,14Z)-Icosa-11,14-dienoateGenerator
(11Z,14Z)-Icosa-11,14-dienoic acidbiospider
11, 14-icosadienoatebiospider
11, 14-icosadienoic acidbiospider
11,14-Eicosadienoatebiospider
11,14-Eicosadienoic acidbiospider
11,14-Eicosadienoic acid, (Z,Z)-biospider
11,14-IcosadienoateGenerator
11,14-Icosadienoic acidbiospider
cis-11,14-Eicosadienoic acidbiospider
EicosadienoateGenerator
Eicosadienoic acidbiospider
Homo-gamma-linoleic acidbiospider
Icosadienoic acidbiospider
Prop-2-ynyltriphenylphosphonium Bromidebiospider
Predicted Properties
PropertyValueSource
Water Solubility5.4e-05 g/LALOGPS
logP7.83ALOGPS
logP7.31ChemAxon
logS-6.8ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity97.72 m³·mol⁻¹ChemAxon
Polarizability39.68 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC20H36O2
IUPAC name(11E,14E)-icosa-11,14-dienoic acid
InChI IdentifierInChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)/b7-6+,10-9+
InChI KeyXSXIVVZCUAHUJO-AVQMFFATSA-N
Isomeric SMILESCCCCC\C=C\C\C=C\CCCCCCCCCC(O)=O
Average Molecular Weight308.4986
Monoisotopic Molecular Weight308.271530396
Classification
Description belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentLong-chain fatty acids
Alternative Parents
Substituents
  • Long-chain fatty acid
  • Unsaturated fatty acid
  • Straight chain fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 77.87%; H 11.76%; O 10.37%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logP6.251
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4l-1197000000-c8a88cac464d8da3de02JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08nd-5691000000-0e2e66ae00159a49789eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002g-9850000000-5d76585d2c7995b99bd5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0029000000-23b2861e9f3fd3c3657eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-2079000000-e4ab7822fbaa8658afdbJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9140000000-7a6973c888927ebba137JSpectraViewer
ChemSpider ID4944228
ChEMBL IDCHEMBL464983
KEGG Compound IDC16525
Pubchem Compound ID6439848
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB05060
CRC / DFC (Dictionary of Food Compounds) IDBFQ39-L:HJL12-P
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference