Showing metabocard for 11,12-EpETrE (BMDB0010409)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:06:02 UTC
Update Date2020-04-22 15:40:36 UTC
BMDB IDBMDB0010409
Secondary Accession Numbers
  • BMDB10409
Metabolite Identification
Common Name11,12-EpETrE
Description11,12-EpETrE, also known as (+/-)11(12)-eet or 11,12-eet, belongs to the class of organic compounds known as hepoxilins. These are eicosanoids containing an oxirane group attached to the fatty acyl chain. Thus, 11,12-epetre is considered to be an eicosanoid lipid molecule. 11,12-EpETrE is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(+/-)11(12)-eetHMDB
(+/-)11(12)-epetreHMDB
(+/-)11,12-epetreHMDB
(5Z,8Z,14Z)-11,12-Epoxyeicosa-5,8,14-trienoateHMDB
(5Z,8Z,14Z)-11,12-Epoxyeicosa-5,8,14-trienoic acidHMDB
(5Z,8Z,14Z)-11,12-Epoxyicosa-5,8,14-trienoateHMDB
(5Z,8Z,14Z)-11,12-Epoxyicosa-5,8,14-trienoic acidHMDB
11,12-EetHMDB
11,12-Epoxy-5Z,8Z,14Z-eicosatrienoateHMDB
11,12-Epoxy-5Z,8Z,14Z-eicosatrienoic acidHMDB
11,12-Epoxy-5,8,14-eicosatrienoic acidHMDB
11,12-Epoxyeicosatrienoic acidHMDB
11,12-Epoxy-5,8,14-eicosatrienoic acid, (2alpha(5Z,8Z),3alpha(Z))-isomerHMDB
11,12-Oxido-5,8,14-eicosatrienoic acidHMDB
11,12-EpoxyeicosatrienoateGenerator
11(12)-Epoxy-5Z,8Z,14Z-eicosatrienoic acidMeSH
Chemical FormulaC20H32O3
Average Molecular Weight320.4663
Monoisotopic Molecular Weight320.23514489
IUPAC Name(5E,8Z)-10-{3-[(2E)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid
Traditional Name(5E,8Z)-10-{3-[(2E)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid
CAS Registry Number81276-02-0
SMILES
CCCCC\C=C\CC1OC1C\C=C/C\C=C\CCCC(O)=O
InChI Identifier
InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6+,12-9+,13-10-
InChI KeyDXOYQVHGIODESM-IQCOFVSKSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as hepoxilins. These are eicosanoids containing an oxirane group attached to the fatty acyl chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassEicosanoids
Direct ParentHepoxilins
Alternative Parents
Substituents
  • Hepoxilin
  • Medium-chain fatty acid
  • Epoxy fatty acid
  • Heterocyclic fatty acid
  • Unsaturated fatty acid
  • 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 DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP6.25ALOGPS
logP5.65ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)4.82ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.83 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity98.36 m³·mol⁻¹ChemAxon
Polarizability38.9 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0005-8890000000-814f2ecb5268b0b15245View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-009b-9373000000-bbb29257f5d97dc8d526View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0229000000-90a76fe52dc4d9eab5d0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fmi-2911000000-e79e61f8911a74d94f66View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abl-9600000000-b58e39c0b96cbdb95246View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0219000000-953df4245267b0f16727View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0gdi-1539000000-397cdd7806dd16695a0eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9800000000-e9f4139e3da65b77c0f0View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0010409
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB027560
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53480479
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available