Record Information
Version1.0
Creation Date2016-05-27 01:45:16 UTC
Update Date2016-11-09 01:22:34 UTC
Accession NumberCHEM041928
Identification
Common Name22-hydroxydocosanoate
ClassSmall Molecule
DescriptionAn omega-hydroxy-long-chain fatty acid anion that is the conjugate base of 22-hydroxydocosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
22-HydroxybehenateChEBI
22-OH-C22:0(1-)ChEBI
Omega-hydroxybehenateChEBI
Omega-hydroxydocosanoateChEBI
Omega-OH-docosanoateChEBI
PhellonateChEBI
22-Hydroxybehenic acidGenerator
Omega-hydroxybehenic acidGenerator
Omega-hydroxydocosanoic acidGenerator
Omega-OH-docosanoic acidGenerator
Phellonic acidGenerator
22-Hydroxydocosanoic acidGenerator
Omega-hydroxy-docosanoateChEBI
Omega-hydroxy-docosanoic acidGenerator
Chemical FormulaC22H43O3
Average Molecular Mass355.584 g/mol
Monoisotopic Mass355.322 g/mol
CAS Registry NumberNot Available
IUPAC Name22-hydroxydocosanoate
Traditional Name22-hydroxydocosanoate
SMILESOCCCCCCCCCCCCCCCCCCCCCC([O-])=O
InChI IdentifierInChI=1S/C22H44O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h23H,1-21H2,(H,24,25)/p-1
InChI KeyIBPVZXPSTLXWCG-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentVery long-chain fatty acids
Alternative Parents
Substituents
  • Very long-chain fatty acid
  • Hydroxy fatty acid
  • Straight chain fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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 Solubility7.7e-05 g/LALOGPS
logP8.51ALOGPS
logP7.49ChemAxon
logS-6.7ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area60.36 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity117.46 m³·mol⁻¹ChemAxon
Polarizability47.85 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052r-0009000000-c707d65cfa033f30d465Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0029000000-ba6d2503e096a32c4d17Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-5295000000-7d4a584ed9a45fff6bf4Spectrum
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 IDHMDB0304091
FooDB IDFDB030367
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD-7838
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID15946012
ChEBI ID76304
PubChem Compound ID17802799
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available