Record Information
Version1.0
Creation date2020-04-20 17:36:57 UTC
Update date2020-04-21 18:02:35 UTC
Primary IDFDB112191
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameA-12(13)-EpODE
DescriptionA-12(13)-EpODE, also known as α-12(13)-epode, 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. Thus, a-12(13)-epode is considered to be an octadecanoid. Based on a literature review very few articles have been published on A-12(13)-EpODE.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
(Z)-11-[3-[(Z)-Pent-2-enyl]oxiran-2-yl]undec-9-enoateHMDB
(Z)-11-[3-[(Z)-Pent-2-enyl]oxiran-2-yl]undec-9-enoic acidHMDB
12(13)-Epoxy-9Z,15Z-octadecadienoateHMDB
12(13)-Epoxy-9Z,15Z-octadecadienoic acidHMDB
alpha-12(13)-EpODEHMDB
Α-12(13)-epodeHMDB
a-12(13)-EpodeGenerator
Predicted Properties
PropertyValueSource
Water Solubility0.00088 g/LALOGPS
logP5.78ALOGPS
logP5.12ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)4.99ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.83 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity88.04 m³·mol⁻¹ChemAxon
Polarizability36.09 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC18H30O3
IUPAC name(9Z)-11-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}undec-9-enoic acid
InChI IdentifierInChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,16-17H,2,4-7,9,12-15H2,1H3,(H,19,20)/b10-3-,11-8-
InChI KeyBKKGUKSHPCTUGE-OOHFSOINSA-N
Isomeric SMILESCC\C=C/CC1OC1C\C=C/CCCCCCCC(O)=O
Average Molecular Weight294.429
Monoisotopic Molecular Weight294.219494826
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
  • Epoxy fatty acid
  • Heterocyclic fatty acid
  • Unsaturated fatty acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Dialkyl ether
  • Oxirane
  • Ether
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Organooxygen compound
  • Organic oxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSA-12(13)-EpODE, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-02tc-7950000000-dda191945caa8bcf41a7Spectrum
Predicted GC-MSA-12(13)-EpODE, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0nbi-9681000000-8d35e03bf69af8748fe3Spectrum
Predicted GC-MSA-12(13)-EpODE, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-1190000000-bb8282aac00ec43ab391Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00o9-8940000000-b135fa64729a06f3ea90Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f79-9600000000-672567c696e970d1703eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-c23081a8e977dcc3b3b1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002g-2190000000-e076bb9fa0bcd7ba6334Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9200000000-e2e1b7799db3058025cfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-20bc933fe6fab9125e27Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004l-0190000000-6bf4c35e4fa5bfda854fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9420000000-73143bde1ecd895ef96aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056s-1390000000-4e80aacb73c5e684221dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-9750000000-81b0957230e8b25781abSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aru-9200000000-32918c251d41d5f55a89Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
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
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference