Record Information
Version1.0
Creation date2011-09-21 01:31:17 UTC
Update date2017-04-03 05:02:17 UTC
Primary IDFDB027875
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(R)-3-Hydroxydodecanoic acid
Description(R)-3-Hydroxydodecanoic acid 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 (R)-3-Hydroxydodecanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (R)-3-Hydroxydodecanoic acid exists in all eukaryotes, ranging from yeast to humans.
CAS Number505-95-3
Structure
Thumb
Synonyms
SynonymSource
(R)-3-HydroxydodecanoateGenerator
(3R)-3-Hydroxydodecanoic acidChEBI
(3R)-3-Hydroxylauric acidChEBI
(R)-3-OH Dodecanoic acidChEBI
(R)-3-OH Lauric acidChEBI
(R)-beta-Hydroxydodecanoic acidChEBI
(R)-beta-Hydroxylauric acidChEBI
(R)-beta-OH Dodecanoic acidChEBI
(R)-beta-OH Lauric acidChEBI
D-(-)-3-Hydroxydodecanoic acidChEBI
D-3-Hydroxydodecanoic acidChEBI
(3R)-3-HydroxydodecanoateGenerator
(3R)-3-HydroxylaateGenerator
(3R)-3-Hydroxylaic acidGenerator
(R)-3-OH DodecanoateGenerator
(R)-3-OH LaateGenerator
(R)-3-OH Laic acidGenerator
(R)-b-HydroxydodecanoateGenerator
(R)-b-Hydroxydodecanoic acidGenerator
(R)-beta-HydroxydodecanoateGenerator
(R)-β-hydroxydodecanoateGenerator
(R)-β-hydroxydodecanoic acidGenerator
(R)-b-HydroxylaateGenerator
(R)-b-Hydroxylaic acidGenerator
(R)-beta-HydroxylaateGenerator
(R)-beta-Hydroxylaic acidGenerator
(R)-β-hydroxylaateGenerator
(R)-β-hydroxylaic acidGenerator
(R)-b-OH DodecanoateGenerator
(R)-b-OH Dodecanoic acidGenerator
(R)-beta-OH DodecanoateGenerator
(R)-β-OH dodecanoateGenerator
(R)-β-OH dodecanoic acidGenerator
(R)-b-OH LaateGenerator
(R)-b-OH Laic acidGenerator
(R)-beta-OH LaateGenerator
(R)-beta-OH Laic acidGenerator
(R)-β-OH laateGenerator
(R)-β-OH laic acidGenerator
D-(-)-3-HydroxydodecanoateGenerator
D-3-HydroxydodecanoateGenerator
(3R)-3-HYDROXYDODECANOateGenerator
(3R)-3-HYDROXYDODECANOIC ACIDChEBI
(R)-b-OH Lauric aciGenerator
(R)-beta-OH Lauric aciChEBI
(R)-β-OH lauric aciGenerator
Predicted Properties
PropertyValueSource
Water Solubility0.34 g/LALOGPS
logP3.63ALOGPS
logP3.25ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)4.67ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity60.2 m³·mol⁻¹ChemAxon
Polarizability26.59 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H24O3
IUPAC name(3R)-3-hydroxydodecanoic acid
InChI IdentifierInChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m1/s1
InChI KeyMUCMKTPAZLSKTL-LLVKDONJSA-N
Isomeric SMILES[H][C@@](O)(CCCCCCCCC)CC(O)=O
Average Molecular Weight216.3172
Monoisotopic Molecular Weight216.172544634
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
  • Beta-hydroxy acid
  • Hydroxy fatty acid
  • Fatty acyl
  • Fatty acid
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

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
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000f-9500000000-ce0e4abc46c623ad5053JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00bc-9042000000-0d213d881baf293e004cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-0930000000-57fa523571a510c84940JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f7k-3900000000-db0ac4f7e5c200e8ffe9JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-af4ea991e8885d84f4d2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1790000000-438c129b69517f0cd6f1JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0q29-3920000000-f4f68c93f91c4519ee51JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9600000000-05e66928d4652560bee3JSpectraViewer
ChemSpider ID4472229
ChEMBL IDCHEMBL1233457
KEGG Compound IDNot Available
Pubchem Compound ID5312804
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDDB07930
HMDB IDHMDB10728
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDHXD
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
Fatty acid synthaseFASNP49327
Pathways
NameSMPDB LinkKEGG Link
Fatty Acid BiosynthesisSMP00456 Not Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference