Record Information
Version1.0
Creation date2011-09-21 01:31:54 UTC
Update date2015-07-21 06:59:16 UTC
Primary IDFDB027914
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name19(S)-HETE
Description19(S)-HETE 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. 19(S)-HETE is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number79551-85-2
Structure
Thumb
Synonyms
SynonymSource
(19S,5Z,8Z,11Z,14Z)-19-Hydroxy-5,8,11,14-eicosatetraenoateGenerator
(19S,5Z,8Z,11Z,14Z)-19-Hydroxy-5,8,11,14-eicosatetraenoic acidChEBI
(19S)-Hydroxy arachidonateGenerator
(19S)-Hydroxy arachidonic acidhmdb
(19S)-Hydroxyeicosatetraenoatehmdb
(19S)-Hydroxyeicosatetraenoic acidhmdb
(19S)-Hydroxyicosatetraenoatehmdb
(19S)-Hydroxyicosatetraenoic acidhmdb
(5Z,8Z,11Z,14Z,19S)-19-Hydroxyeicosa-5,8,11,14-tetraenoateGenerator
(5Z,8Z,11Z,14Z,19S)-19-Hydroxyeicosa-5,8,11,14-tetraenoic acidChEBI
(5Z,8Z,11Z,14Z,19S)-19-Hydroxyicosa-5,8,11,14-tetraenoateGenerator
(5Z,8Z,11Z,14Z,19S)-19-Hydroxyicosa-5,8,11,14-tetraenoic acidChEBI
(5Z,8Z,11Z,14Z)-(19S)-19-Hydroxyeicosa-5,8,11,14-tetraenoateGenerator
(5Z,8Z,11Z,14Z)-(19S)-19-Hydroxyeicosa-5,8,11,14-tetraenoic acidChEBI
19(S)-HETEhmdb
19(S)-Hydroxy-all-cis-5,8,11,14-eicosatetraenoateGenerator
19(S)-Hydroxy-all-cis-5,8,11,14-eicosatetraenoic acidChEBI
19(S)-Hydroxyeicosa-5(Z),8(Z),11(Z),14(Z)-tetraenoateGenerator
19(S)-Hydroxyeicosa-5(Z),8(Z),11(Z),14(Z)-tetraenoic acidChEBI
Predicted Properties
PropertyValueSource
Water Solubility0.0018 g/LALOGPS
logP5.8ALOGPS
logP5.12ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)4.82ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity101.7 m³·mol⁻¹ChemAxon
Polarizability38.18 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC20H32O3
IUPAC name(19S)-19-hydroxyicosa-5,8,11,14-tetraenoic acid
InChI IdentifierInChI=1S/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/t19-/m0/s1
InChI KeyXFUXZHQUWPFWPR-IBGZPJMESA-N
Isomeric SMILES[H][C@@](C)(O)CCCC=CCC=CCC=CCC=CCCCC(O)=O
Average Molecular Weight320.4663
Monoisotopic Molecular Weight320.23514489
Classification
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
  • Fatty acid
  • Unsaturated fatty acid
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organooxygen compound
  • 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 ID7827806
ChEMBL IDNot Available
KEGG Compound IDC14749
Pubchem Compound ID9548883
Pubchem Substance IDNot Available
ChEBI ID34185
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB11136
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
Enzymes
NameGene NameUniProt ID
Cytochrome P450, family 1, subfamily A, polypeptide 1CYP1A1A0N0X8
Cytochrome P450 2D6CYP2D6Q6NWU0
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