Showing metabocard for 17,18-EpETE (BMDB0010212)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:01:31 UTC
Update Date2020-04-22 15:39:27 UTC
BMDB IDBMDB0010212
Secondary Accession Numbers
  • BMDB10212
Metabolite Identification
Common Name17,18-EpETE
Description17,18-EpETE, also known as 17,18-eeq or 17R,18S-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, 17,18-epete is considered to be an eicosanoid. Based on a literature review a significant number of articles have been published on 17,18-EpETE.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
17(18)-Epoxy-5Z,8Z,11Z,14Z-eicosatetraenoic acidChEBI
17,18-EEQChEBI
17,18-EETeTrChEBI
17,18-Epoxyeicosatetraenoic acidChEBI
17,18-Epoxyicosatetraenoic acidChEBI
17(18)-Epoxy-5Z,8Z,11Z,14Z-eicosatetraenoateGenerator
17,18-EpoxyeicosatetraenoateGenerator
17,18-EpoxyicosatetraenoateGenerator
(5E,8E,11E,14E)-16-(3-Ethyloxiran-2-yl)hexadeca-5,8,11,14-tetraenoateHMDB
(5E,8E,11E,14E)-16-(3-Ethyloxiran-2-yl)hexadeca-5,8,11,14-tetraenoic acidHMDB
(5Z,8Z,11Z,14Z)-(17R,18S)-17,18-Epoxyicosa-5,8,11,14-tetraenoateHMDB
(5Z,8Z,11Z,14Z)-(17R,18S)-17,18-Epoxyicosa-5,8,11,14-tetraenoic acidHMDB
17,18-Epoxy-5,8,11,14-eicosatetraenoateHMDB
17,18-Epoxy-5,8,11,14-eicosatetraenoic acidHMDB
17R,18S-EpETEHMDB
17R,18S-Epoxy-5Z,8Z,11Z,14Z-eicosatetraenoateHMDB
17R,18S-Epoxy-5Z,8Z,11Z,14Z-eicosatetraenoic acidHMDB
17R,18S-Epoxy-5Z,8Z,11Z,14Z-icosatetraenoateHMDB
17R,18S-Epoxy-5Z,8Z,11Z,14Z-icosatetraenoic acidHMDB
17,18-EpETEMeSH
Chemical FormulaC20H30O3
Average Molecular Weight318.4504
Monoisotopic Molecular Weight318.219494826
IUPAC Name(5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)hexadeca-5,8,11,14-tetraenoic acid
Traditional Name(5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)hexadeca-5,8,11,14-tetraenoic acid
CAS Registry Number131339-23-6
SMILES
CCC1OC1C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
InChI Identifier
InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/b5-3-,8-6-,11-9-,14-12-
InChI KeyGPQVVJQEBXAKBJ-JPURVOHMSA-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
logP5.8ALOGPS
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
Polarizability37.08 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0010212
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB027367
KNApSAcK IDNot Available
Chemspider ID17220772
KEGG Compound IDC13843
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16061089
PDB IDNot Available
ChEBI ID72853
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available