Back to Compounds

Showing Compound 10-HETE (FDB029107)

Record Information
Version1.0
Creation date2011-09-21 01:50:12 UTC
Update date2015-07-21 06:59:38 UTC
Primary IDFDB029107
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name10-HETE
Description10-HETE is a HETE(Hydroxyeicosatetraenoic acid)with the hydroxy group located in C-10 position. The HETE metabolites are identified as omega-hydroxy derivatives and 10-HETE is one of the major products of NADPH-dependent arachidonic acid metabolism in rat liver microsomes. The conversion of arachidonic acid to HETE can be catalyzed via lipoxygenase ,cyclooxygenase or P-450 dependent route. [PMID: 7646075] [HMDB]
CAS Number167697-52-1
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
(5Z,8Z,11Z,14Z)-10-Hydroxyicosatetraenoic acidChEBI
10-Hydroxy-(5Z,8Z,11Z,14Z)-eicosatetraenoateChEBI
10-Hydroxy-(5Z,8Z,11Z,14Z)-icosatetraenoateChEBI
10-Hydroxyarachidonic acidChEBI
(5Z,8Z,11Z,14Z)-10-HydroxyicosatetraenoateGenerator
10-Hydroxy-(5Z,8Z,11Z,14Z)-eicosatetraenoic acidGenerator
10-Hydroxy-(5Z,8Z,11Z,14Z)-icosatetraenoic acidGenerator
10-HydroxyarachidonateGenerator
10-Hydroxyeicosatetraenoic acidMeSH
10-Hydroxyeicosatetraenoic acid, (S)-(all-Z)-isomerMeSH
10-Hydroxyeicosa-all-cis-5,8,11,14-tetraenoateHMDB
10-Hydroxyeicosa-all-cis-5,8,11,14-tetraenoic acidHMDB
10-hydroxyeicosa-all-cis-5,8,11,14-tetraenoatehmdb
10-hydroxyeicosa-all-cis-5,8,11,14-tetraenoic acidhmdb
Predicted Properties
PropertyValueSource
Water Solubility0.0016 g/LALOGPS
logP5.84ALOGPS
logP5.51ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)4.82ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity101.32 m³·mol⁻¹ChemAxon
Polarizability37.98 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H32O3
IUPAC name(5Z,8Z,11Z,14Z)-10-hydroxyicosa-5,8,11,14-tetraenoic acid
InChI IdentifierInChI=1S/C20H32O3/c1-2-3-4-5-6-7-10-13-16-19(21)17-14-11-8-9-12-15-18-20(22)23/h6-9,13-14,16-17,19,21H,2-5,10-12,15,18H2,1H3,(H,22,23)/b7-6-,9-8-,16-13-,17-14-
InChI KeyZUOCVLADVGGUGH-OVMCANAPSA-N
Isomeric SMILESCCCCC\C=C/C\C=C/C(O)\C=C/C\C=C/CCCC(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
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

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
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS10-HETE, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udv-8793000000-47fc624b790ad674a71cSpectrum
Predicted GC-MS10-HETE, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-9115300000-d8f77e62dc7e863edb07Spectrum
Predicted GC-MS10-HETE, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0149000000-45b562d03702e99e10d72017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kp0-5974000000-7f596198d33bcc0df0e72017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9530000000-e9af6804eec8404e62102017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0019000000-dd216c4c735cd22bb2012017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uxr-1349000000-17cb2a2e5823d60f4c342017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9820000000-8f5fa6787972a8dcf2802017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1349000000-0fabd76f4aa55905bfd72021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f8i-5942000000-59330d98c96eab8b87c32021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00nf-9310000000-cd593a1ecc8e5f0d15ba2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009000000-777fdb814292c66079c92021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0gb9-1319000000-81951b28eb51a860055d2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052p-8981000000-99b14680fdab38d83bd72021-09-24View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID53481450
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB12508
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
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference