Showing metabocard for 14,15-EpETE (BMDB0010205)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:01:23 UTC
Update Date2020-04-22 15:39:24 UTC
BMDB IDBMDB0010205
Secondary Accession Numbers
  • BMDB10205
Metabolite Identification
Common Name14,15-EpETE
Description14,15-EpETE, also known as 14(15)-epete, 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, 14,15-epete is considered to be an eicosanoid. Based on a literature review very few articles have been published on 14,15-EpETE.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
14(15)-EpETEChEBI
14(15)-Epoxy-5Z,8Z,11Z,17Z-eicosatetraenoic acidChEBI
14,15-Epoxy-(5Z,8Z,11Z,17Z)-eicosatetraenoic acidChEBI
14,15-Epoxy-(5Z,8Z,11Z,17Z)-icosatetraenoic acidChEBI
14(15)-Epoxy-5Z,8Z,11Z,17Z-eicosatetraenoateGenerator
14,15-Epoxy-(5Z,8Z,11Z,17Z)-eicosatetraenoateGenerator
14,15-Epoxy-(5Z,8Z,11Z,17Z)-icosatetraenoateGenerator
(+/-)-14(15)-epoxy-5Z,8Z,11Z,17Z-eicosatetraenoateHMDB
(+/-)-14(15)-epoxy-5Z,8Z,11Z,17Z-eicosatetraenoic acidHMDB
(5Z,8Z,11Z)-13-[3-[(Z)-Pent-2-enyl]oxiran-2-yl]trideca-5,8,11-trienoateHMDB
(5Z,8Z,11Z)-13-[3-[(Z)-Pent-2-enyl]oxiran-2-yl]trideca-5,8,11-trienoic acidHMDB
(5Z,8Z,11Z,17Z)-14,15-EpoxyicosatetraenoateHMDB
Chemical FormulaC20H30O3
Average Molecular Weight318.4504
Monoisotopic Molecular Weight318.219494826
IUPAC Name(5Z,8Z,11Z)-13-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}trideca-5,8,11-trienoic acid
Traditional Name(5Z,8Z,11Z)-13-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}trideca-5,8,11-trienoic acid
CAS Registry NumberNot Available
SMILES
CC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CCCC(O)=O
InChI Identifier
InChI=1S/C20H30O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,12-3-,13-10-
InChI KeyRGZIXZYRGZWDMI-QXBXTPPVSA-N
Chemical Taxonomy
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
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • 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
logP5.77ALOGPS
logP5.29ChemAxon
logS-5.8ALOGPS
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 Count13ChemAxon
Refractivity99.47 m³·mol⁻¹ChemAxon
Polarizability37.52 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, Positivesplash10-00kf-6390000000-8bca9904b8100bd4fcc5View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00b9-9272000000-b95aa46c3e4dda452b53View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1139000000-02dd0f3a11a425276020View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f8i-9662000000-5e02c3ecfe41c9920da7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0mkv-9800000000-85e19b799db4cc4fb961View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1059000000-9bdac78c4ac5f04c5d4bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-3194000000-ec0e9a77eba78b15b617View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9120000000-e3708dd5177e52369a62View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0239000000-811f153940cca99e91a7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-2294000000-d09ef5637ab257890322View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9230000000-63b7cdb38338cb431814View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uyi-3269000000-37c784c17737cc91e90aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f8c-9633000000-1a3f4242ef760f535b67View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05ox-9400000000-b7c207171392d16771e3View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0010205
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB027360
KNApSAcK IDNot Available
Chemspider ID17220771
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16061088
PDB IDNot Available
ChEBI ID137269
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available