Record Information
Version1.0
Creation date2015-05-07 21:33:28 UTC
Update date2018-01-25 19:56:13 UTC
Primary IDFDB031312
Secondary Accession NumbersNot Available
Chemical Information
FooDB Nameω-hydroxylaurate
Descriptionω-hydroxylaurate, also known as ω-hydroxylauric acid or 12-hydroxydodecanoic acid, belongs to medium-chain hydroxy acids and derivatives class of compounds. Those are hydroxy acids with a 6 to 12 carbon atoms long side chain. ω-hydroxylaurate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). ω-hydroxylaurate can be found in a number of food items such as hedge mustard, lichee, pecan nut, and java plum, which makes ω-hydroxylaurate a potential biomarker for the consumption of these food products.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
12-HydroxydodecanateChEBI
12-OH DodecanoateChEBI
12-OH LaurateChEBI
Omega-hydroxy laurateChEBI
Omega-hydroxydodecanoateChEBI
Omega-OH dodecanoateChEBI
12-Hydroxydodecanic acidGenerator
12-OH Dodecanoic acidGenerator
12-OH Lauric acidGenerator
Omega-hydroxy lauric acidGenerator
Omega-hydroxydodecanoic acidGenerator
Omega-OH dodecanoic acidGenerator
Ω-hydroxylauric acidGenerator
12-Hydroxylauric acidMeSH
Omega-hydroxylauric acidMeSH
12-Hydroxydodecanoic acidMeSH
ω-hydroxylauric acidGenerator
ω-hydroxylaateGenerator
ω-hydroxylaic acidGenerator
12-OH LaateGenerator
12-OH Laic acidGenerator
Omega-hydroxy laateGenerator
Omega-hydroxy laic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility0.1 g/LALOGPS
logP3.89ALOGPS
logP3.04ChemAxon
logS-3.4ALOGPS
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 Count11ChemAxon
Refractivity71.45 m³·mol⁻¹ChemAxon
Polarizability26.42 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H23O3
IUPAC name12-hydroxydodecanoate
InChI IdentifierInChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)/p-1
InChI KeyZDHCZVWCTKTBRY-UHFFFAOYSA-M
Isomeric SMILESOCCCCCCCCCCCC([O-])=O
Average Molecular Weight215.314
Monoisotopic Molecular Weight215.165268181
Classification
Description belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassHydroxy acids and derivatives
Sub ClassMedium-chain hydroxy acids and derivatives
Direct ParentMedium-chain hydroxy acids and derivatives
Alternative Parents
Substituents
  • Medium-chain hydroxy acid
  • Medium-chain fatty acid
  • Hydroxy fatty acid
  • Straight chain fatty acid
  • Fatty acyl
  • Fatty acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
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
Spectrum TypeDescriptionSplash Key
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET 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