Record Information
Version1.0
Creation date2011-09-21 01:23:23 UTC
Update date2015-07-21 06:59:06 UTC
Primary IDFDB027371
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5-KETE
Description5-KETE 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. 5-KETE is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number126432-17-5
Structure
Thumb
Synonyms
SynonymSource
(6e,8Z,11Z,14Z)-5-Oxoicosa-6,8,11,14-tetraenoateGenerator
(6e,8Z,11Z,14Z)-5-Oxoicosa-6,8,11,14-tetraenoic acidChEBI
5-Keto-6,8,11,14-eicosatetraenoatehmdb
5-Keto-6,8,11,14-eicosatetraenoic acidhmdb
5-keto-ETEChEBI
5-KetoeicosatetraenoateGenerator
5-Ketoeicosatetraenoic acidChEBI
5-oxo-6,8,11,14-eicosatetraenoatehmdb
5-oxo-6,8,11,14-eicosatetraenoic acidhmdb
5-oxo-6(e),8(Z),11(Z),14(Z)-EicosatetraenoateGenerator
5-oxo-6(e),8(Z),11(Z),14(Z)-Eicosatetraenoic acidChEBI
5-oxo-6e,8Z,11Z,14Z-EicosatetraenoateGenerator
5-oxo-6e,8Z,11Z,14Z-Eicosatetraenoic acidChEBI
5-Oxo-eicosatetraenoatehmdb
5-Oxo-eicosatetraenoic acidhmdb
5-oxo-Icosa-6,8,11,14-tetraenoateGenerator
5-oxo-Icosa-6,8,11,14-tetraenoic acidChEBI
5-oxo, 6t,8c,11c,14c-20:4ChEBI
5-OxoeicosatetraenoateGenerator
5-Oxoeicosatetraenoic acidChEBI
5-Oxoetehmdb
5-OxoicosatetraenoateGenerator
5-Oxoicosatetraenoic acidChEBI
Eicosa-5,8,12,14-tetraenoateGenerator
Eicosa-5,8,12,14-tetraenoic acidChEBI
Predicted Properties
PropertyValueSource
Water Solubility0.00062 g/LALOGPS
logP5.85ALOGPS
logP5.77ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)4.43ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity100.57 m³·mol⁻¹ChemAxon
Polarizability37.69 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H30O3
IUPAC name(6E)-5-oxoicosa-6,8,11,14-tetraenoic acid
InChI IdentifierInChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6?,10-9?,13-12?,16-14+
InChI KeyMEASLHGILYBXFO-XRXZHELTSA-N
Isomeric SMILESCCCCCC=CCC=CCC=C\C=C\C(=O)CCCC(O)=O
Average Molecular Weight318.4504
Monoisotopic Molecular Weight318.219494826
Classification
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
  • Unsaturated fatty acid
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • Ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
SpectraNot Available
ChemSpider ID4446283
ChEMBL IDCHEMBL18028
KEGG Compound IDC14732
Pubchem Compound ID5283159
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB10217
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
Pathways
NameSMPDB LinkKEGG Link
Arachidonic Acid MetabolismSMP00075 map00590
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference