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Showing Compound 3-Hydroxydodecanoic acid (FDB022005)

Record Information
Version1.0
Creation date2011-09-21 00:06:50 UTC
Update date2015-10-09 22:29:36 UTC
Primary IDFDB022005
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Hydroxydodecanoic acid
Description3-Hydroxydodecanoic acid, also known as beta-hydroxylauric acid or b-hydroxydodecanoate, 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. 3-Hydroxydodecanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number1883-13-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
3-Hydroxy-dodecanoic acidChEBI
3-OH Dodecanoic acidChEBI
3-OH Lauric acidChEBI
beta-Hydroxydodecanoic acidChEBI
beta-Hydroxylauric acidChEBI
beta-OH Dodecanoic acidChEBI
beta-OH Lauric acidChEBI
3-Hydroxy-dodecanoateGenerator
3-OH DodecanoateGenerator
3-OH LaateGenerator
3-OH Laic acidGenerator
b-HydroxydodecanoateGenerator
b-Hydroxydodecanoic acidGenerator
beta-HydroxydodecanoateGenerator
Β-hydroxydodecanoateGenerator
Β-hydroxydodecanoic acidGenerator
b-HydroxylaateGenerator
b-Hydroxylaic acidGenerator
beta-HydroxylaateGenerator
beta-Hydroxylaic acidGenerator
Β-hydroxylaateGenerator
Β-hydroxylaic acidGenerator
b-OH DodecanoateGenerator
b-OH Dodecanoic acidGenerator
beta-OH DodecanoateGenerator
Β-OH dodecanoateGenerator
Β-OH dodecanoic acidGenerator
b-OH LaateGenerator
b-OH Laic acidGenerator
beta-OH LaateGenerator
beta-OH Laic acidGenerator
Β-OH laateGenerator
Β-OH laic acidGenerator
3-HydroxydodecanoateGenerator
(RS)-3-HydroxylaurateHMDB
(RS)-3-Hydroxylauric acidHMDB
11:0(3-OH)HMDB
3-HydroxylaurateHMDB
3-Hydroxylauric acidHMDB
b-HydroxylaurateHMDB
b-Hydroxylauric acidHMDB
beta-HydroxylaurateHMDB
DL-b-HydroxydodecanoateHMDB
DL-b-Hydroxydodecanoic acidHMDB
DL-beta-HydroxydodecanoateHMDB
DL-beta-Hydroxydodecanoic acidHMDB
3-Hydroxydodecanoic acid, (S)-isomerHMDB
3-Hydroxydodecanoic acid, (R)-isomerHMDB
3-Hydroxydodecanoic acid, ion (1-)HMDB
3-Hydroxydodecanoic acid, monosilver (1+) salt, (R)-isomerHMDB
3-Hydroxydodecanoic acid, (+-)-isomerHMDB
3-Hydroxydodecanoic acid, ion (1-), (+-)-isomerHMDB
3-Hydroxydodecanoic acidMeSH
3-hydroxy-dodecanoatehmdb
3-hydroxy-dodecanoic acidhmdb
beta-hydroxydodecanoatehmdb
beta-hydroxydodecanoic acidhmdb
beta-hydroxylauratehmdb
beta-hydroxylauric acidhmdb
β-hydroxydodecanoateGenerator
β-hydroxydodecanoic acidGenerator
β-hydroxylaateGenerator
β-hydroxylaic acidGenerator
β-OH dodecanoateGenerator
β-OH dodecanoic acidGenerator
β-OH laateGenerator
β-OH laic acidGenerator
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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H24O3
IUPAC name3-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)
InChI KeyMUCMKTPAZLSKTL-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCC(O)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
Physiological effect

Health effect:

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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS3-Hydroxydodecanoic acid, 2 TMS, GC-MS Spectrumsplash10-001i-5930000000-267beffaa56f4c3885abSpectrum
GC-MS3-Hydroxydodecanoic acid, non-derivatized, GC-MS Spectrumsplash10-001i-5930000000-267beffaa56f4c3885abSpectrum
Predicted GC-MS3-Hydroxydodecanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000f-9400000000-9124202b1866ea2a0248Spectrum
Predicted GC-MS3-Hydroxydodecanoic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00bc-9042000000-0d213d881baf293e004cSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated)splash10-0aor-9050000000-f8825f9349ee9a2ec34e2012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)splash10-0a4i-9000000000-3d142f4358076fbe51922012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)splash10-0a4i-9000000000-54e9a813b1c73a4dee862012-07-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0910000000-7b771d914431e867cfe12015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000t-3900000000-86799379f8d5d9fc2b802015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-a1eb59a8d26b740ed6832015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1980000000-24c85a09e6439494d6ec2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0q2a-3910000000-0fec6c4e725d928fbb822015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9600000000-071241699a72f84de36a2015-04-25View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, 5%_DMSO, experimental)Spectrum
ChemSpider ID85026
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID94216
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB00387
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
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— U.S. Department of Agriculture, Agricultural Research Service. 2008. USDA National Nutrient Database for Standard Reference, Release 21. Nutrient Data Laboratory Home Page.