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Record Information
Version3.6
Creation Date2008-09-15 09:54:56 UTC
Update Date2016-02-11 01:16:23 UTC
HMDB IDHMDB10200
Secondary Accession NumbersNone
Metabolite Identification
Common NameA-12(13)-EpODE
Descriptiona-12(13)-EpODE is an oxygenated lipid found in human blood. This fatty acyl belongs to the octadecanoid class. (Lipid Maps).
Structure
Thumb
Synonyms
ValueSource
(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
Chemical FormulaC18H30O3
Average Molecular Weight294.429
Monoisotopic Molecular Weight294.219494826
IUPAC Name(9Z)-11-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}undec-9-enoic acid
Traditional Name(9Z)-11-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}undec-9-enoic acid
CAS Registry NumberNot Available
SMILES
CC\C=C/CC1OC1C\C=C/CCCCCCCC(O)=O
InChI Identifier
InChI=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 KeyInChIKey=BKKGUKSHPCTUGE-OOHFSOINSA-N
Chemical Taxonomy
DescriptionThis compound 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
  • Heterocyclic fatty acid
  • Epoxy fatty acid
  • Unsaturated fatty acid
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Ether
  • Oxirane
  • Dialkyl ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
StatusDetected and Quantified
Origin
  • Endogenous
Biofunction
  • Signaling
ApplicationNot Available
Cellular locations
  • Membrane (predicted from logP)
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.000882 mg/mLALOGPS
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 Å2ChemAxon
Rotatable Bond Count13ChemAxon
Refractivity88.04 m3·mol-1ChemAxon
Polarizability36.09 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biofluid Locations
  • Blood
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.000416 +/- 0.000080 uMAdult (>18 years old)Not Specified
Normal
details
BloodDetected and Quantified0.000416 +/- 0.00008 uMAdult (>18 years old)Both
Normal
details
BloodDetected and Quantified0.000468 +/- 0.00067 uMAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB027355
KNApSAcK IDNot Available
Chemspider ID17220744
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB10200
Metagene LinkHMDB10200
METLIN IDNot Available
PubChem Compound16061061
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available