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Showing metabocard for 17,18-EpETE (HMDB0010212)

IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version4.0
StatusDetected and Quantified
Creation Date2008-09-15 09:55:08 UTC
Update Date2019-01-11 19:27:33 UTC
HMDB IDHMDB0010212
Secondary Accession Numbers
  • HMDB10212
Metabolite Identification
Common Name17,18-EpETE
Description17,18-EpETE can be metabolized to novel epoxyprostaglandins. (PubChem).
Structure
Data?1547234853
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
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
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
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
  • 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
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

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 Solubility0.00054 g/LALOGPS
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
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-6390000000-d18e27b44e7a49b3e4ceView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00bc-9154000000-c2f4f6ce4606242675e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1049000000-ae6f07715e6dcd0b814dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uel-4292000000-a75a4e58b49cb4e60c6eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f76-9640000000-6f31e736197cf906a1e4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0059000000-4eb6574ac2eababaa84dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ba-3094000000-c495a1a93b12a813b7ebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9020000000-6eca2b0aedb19788dd2bView in MoNA
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.000111 +/- 0.000031 uMAdult (>18 years old)Not Specified
Normal		 details
BloodDetected and Quantified0.0000733 +/- 0.000095 uMAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB 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 References
  1. Oliw EH: Biosynthesis of 18(RD)-hydroxyeicosatetraenoic acid from arachidonic acid by microsomes of monkey seminal vesicles. Some properties of a novel fatty acid omega 3-hydroxylase and omega 3-epoxygenase. J Biol Chem. 1989 Oct 25;264(30):17845-53. [PubMed:2509448 ]