Showing metabocard for 17,18-DiHETE (BMDB0010211)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:01:30 UTC
Update Date2020-05-05 18:38:23 UTC
BMDB IDBMDB0010211
Secondary Accession Numbers
  • BMDB10211
Metabolite Identification
Common Name17,18-DiHETE
Description17,18-DiHETE belongs to the class of organic compounds known as hydroxyeicosatetraenoic acids. These are eicosanoic acids with an attached hydroxyl group and four CC double bonds. Thus, 17,18-dihete is considered to be an eicosanoid. Based on a literature review very few articles have been published on 17,18-DiHETE.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(5Z,8Z,11Z,14Z)-17,18-Dihydroxyeicosa-5,8,11,14-tetraenoic acidChEBI
(5Z,8Z,11Z,14Z)-17,18-Dihydroxyeicosatetraenoic acidChEBI
(5Z,8Z,11Z,14Z)-17,18-Dihydroxyicosatetraenoic acidChEBI
17,18-Dihydroxyarachidonic acidChEBI
(5Z,8Z,11Z,14Z)-17,18-Dihydroxyeicosa-5,8,11,14-tetraenoateGenerator
(5Z,8Z,11Z,14Z)-17,18-DihydroxyeicosatetraenoateGenerator
(5Z,8Z,11Z,14Z)-17,18-DihydroxyicosatetraenoateGenerator
17,18-DihydroxyarachidonateGenerator
(+/-)-17,18-dihydroxy-5Z,8Z,11Z,14Z-eicosatetraenoateHMDB
(+/-)-17,18-dihydroxy-5Z,8Z,11Z,14Z-eicosatetraenoic acidHMDB
(5Z,8Z,11Z,14Z)-17,18-Dihydroxyicosa-5,8,11,14-tetraenoateHMDB
(5Z,8Z,11Z,14Z)-17,18-Dihydroxyicosa-5,8,11,14-tetraenoic acidHMDB
Chemical FormulaC20H32O4
Average Molecular Weight336.4657
Monoisotopic Molecular Weight336.230059512
IUPAC Name(5Z,8Z,11Z,14Z)-17,18-dihydroxyicosa-5,8,11,14-tetraenoic acid
Traditional Name(5Z,8Z,11Z,14Z)-17,18-dihydroxyicosa-5,8,11,14-tetraenoic acid
CAS Registry NumberNot Available
SMILES
CCC(O)C(O)C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
InChI Identifier
InChI=1S/C20H32O4/c1-2-18(21)19(22)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(23)24/h3,5-6,8-9,11-12,14,18-19,21-22H,2,4,7,10,13,15-17H2,1H3,(H,23,24)/b5-3-,8-6-,11-9-,14-12-
InChI KeyXYDVGNAQQFWZEF-JPURVOHMSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as hydroxyeicosatetraenoic acids. These are eicosanoic acids with an attached hydroxyl group and four CC double bonds.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassEicosanoids
Direct ParentHydroxyeicosatetraenoic acids
Alternative Parents
Substituents
  • Hydroxyeicosatetraenoic acid
  • Long-chain fatty acid
  • Hydroxy fatty acid
  • Unsaturated fatty acid
  • Fatty acid
  • Secondary alcohol
  • 1,2-diol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusDetected but not Quantified
Origin
  • Endogenous
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
logP4.69ALOGPS
logP4.13ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)4.82ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity102.98 m³·mol⁻¹ChemAxon
Polarizability38.13 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0010211
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB027366
KNApSAcK IDNot Available
Chemspider ID17220803
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16061120
PDB IDNot Available
ChEBI ID88349
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available