9,10-Epoxy-18-hydroxy-octadecanoic acid (CHEM024093)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:29:50 UTC
Update Date2016-11-09 01:17:49 UTC
Accession NumberCHEM024093
Identification
Common Name9,10-Epoxy-18-hydroxy-octadecanoic acid
ClassSmall Molecule
DescriptionAn epoxy fatty acid that is 9,10-epoxyoctadecanoic acid (9,10-epoxystearic acid) carrying an additional hydroxy substituent at position 18.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
9,10-Epoxy-18-hydroxystearic acidChEBI
9,10-Epoxy-18-hydroxystearateGenerator
9,10-Epoxy-18-hydroxyoctadecanoateGenerator
9,10-Epoxy-18-hydroxy-octadecanoateGenerator
Chemical FormulaC18H34O4
Average Molecular Mass314.460 g/mol
Monoisotopic Mass314.246 g/mol
CAS Registry Number3233-92-9
IUPAC Name8-[3-(8-hydroxyoctyl)oxiran-2-yl]octanoic acid
Traditional Name8-[3-(8-hydroxyoctyl)oxiran-2-yl]octanoic acid
SMILESOCCCCCCCCC1OC1CCCCCCCC(O)=O
InChI IdentifierInChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)
InChI KeyITTPZDMHCNGAGQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Epoxy fatty acid
  • Heterocyclic fatty acid
  • Hydroxy fatty acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Dialkyl ether
  • Oxirane
  • Ether
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Organooxygen compound
  • Primary alcohol
  • Alcohol
  • Organic oxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0058 g/LALOGPS
logP5.33ALOGPS
logP4.41ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)4.62ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area70.06 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity87.74 m³·mol⁻¹ChemAxon
Polarizability39.68 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0191000000-4067b17262549d7596ceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-3970000000-c48467eab3db4661bab5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00le-9410000000-d3c2d52e21e5943ec1b1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0479000000-95c6d0db3b2e6e610404Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0292-1392000000-2b1fb25604eacd6762edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-8900000000-2380c2440c82245f9bc5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-1191000000-0c89eebc496d9082fe21Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00os-8892000000-5898ae59b9d69139cfa7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aos-9400000000-c266cb2d66410ceb45b7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0029000000-c9984dbae9e0dc9dc39dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1169000000-47e7f6fa97d4b5b972c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03fu-6795000000-287ce7e76cbebaa25efdSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0302107
FooDB IDFDB001865
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc ID910-EPOXY-18-HYDROXYSTEARATE
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID7994062
ChEBI ID133381
PubChem Compound IDNot Available
Kegg Compound IDC19620
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=16417304
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=18998700
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=23265489
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=24086493
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=24197199
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=24221429