Showing metabocard for 12-Hydroxydodecanoic acid (BMDB0002059)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:50:33 UTC
Update Date2020-04-22 15:09:35 UTC
BMDB IDBMDB0002059
Secondary Accession Numbers
  • BMDB02059
Metabolite Identification
Common Name12-Hydroxydodecanoic acid
Description12-Hydroxydodecanoic acid, also known as 12-hydroxy lauric acid or 2-hydroxy-dodecanoate, 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. Based on a literature review a significant number of articles have been published on 12-Hydroxydodecanoic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
12-Hydroxy lauric acidChEBI
2-Hydroxy-dodecanoic acidChEBI
Omega-hydroxy lauric acidChEBI
Omega-hydroxydodecanoic acidChEBI
Omega-OH dodecanoic acidChEBI
Omega-OH lauric acidChEBI
12-Hydroxy laateGenerator
12-Hydroxy laic acidGenerator
2-Hydroxy-dodecanoateGenerator
Omega-hydroxy laateGenerator
Omega-hydroxy laic acidGenerator
Omega-hydroxydodecanoateGenerator
Omega-OH dodecanoateGenerator
Omega-OH laateGenerator
Omega-OH laic acidGenerator
12-HydroxydodecanoateGenerator
12-HydroxylaurateHMDB
12-Hydroxylauric acidHMDB, MeSH
Omega hydroxy dodecanoateHMDB
Omega hydroxy dodecanoic acidHMDB
Omega-hydroxylauric acidMeSH, HMDB
12-Hydroxydodecanoic acidChEBI
SabinateGenerator, HMDB
Chemical FormulaC12H24O3
Average Molecular Weight216.3172
Monoisotopic Molecular Weight216.172544634
IUPAC Name12-hydroxydodecanoic acid
Traditional Name12-hydroxydodecanoic acid
CAS Registry Number505-95-3
SMILES
OCCCCCCCCCCCC(O)=O
InChI Identifier
InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)
InChI KeyZDHCZVWCTKTBRY-UHFFFAOYSA-N
Chemical Taxonomy
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
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.5ALOGPS
logP3.04ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity60.61 m³·mol⁻¹ChemAxon
Polarizability26.85 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0002059
DrugBank IDDB03704
Phenol Explorer Compound IDNot Available
FooDB IDFDB022822
KNApSAcK IDC00001219
Chemspider ID71366
KEGG Compound IDC08317
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6465
PubChem Compound79034
PDB IDNot Available
ChEBI ID39567
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available