Showing metabocard for (R)-2-Hydroxycaprylic acid (BMDB0002264)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:53:19 UTC
Update Date2020-04-22 15:10:25 UTC
BMDB IDBMDB0002264
Secondary Accession Numbers
  • BMDB02264
Metabolite Identification
Common Name(R)-2-Hydroxycaprylic acid
Description(R)-2-Hydroxycaprylic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review very few articles have been published on (R)-2-Hydroxycaprylic acid.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(R)-2-HydroxycaprylateGenerator
(R)-2-HydroxyoctanoateHMDB
(R)-2-Hydroxyoctanoic acidHMDB
(R)-a-HydroxycaprylateHMDB
(R)-a-Hydroxycaprylic acidHMDB
(R)-alpha-HydroxycaprylateHMDB
(R)-alpha-Hydroxycaprylic acidHMDB
2-Hydroxy-D-octanoateHMDB
2-Hydroxy-D-octanoic acidHMDB
2-Hydroxy-delta-octanoateHMDB
2-Hydroxy-delta-octanoic acidHMDB
D-2-HydroxyoctanoateHMDB
D-2-Hydroxyoctanoic acidHMDB
delta-2-HydroxyoctanoateHMDB
delta-2-Hydroxyoctanoic acidHMDB
2R-Hydroxy-octanoateGenerator, HMDB
Chemical FormulaC8H16O3
Average Molecular Weight160.2108
Monoisotopic Molecular Weight160.109944378
IUPAC Name(2R)-2-hydroxyoctanoic acid
Traditional NameD-2-hydroxyoctanoic acid
CAS Registry Number30117-44-3
SMILES
CCCCCC[C@@H](O)C(O)=O
InChI Identifier
InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m1/s1
InChI KeyJKRDADVRIYVCCY-SSDOTTSWSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Hydroxy fatty acid
  • Alpha-hydroxy acid
  • Hydroxy acid
  • Monosaccharide
  • 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
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.8ALOGPS
logP1.83ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)4.42ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity41.77 m³·mol⁻¹ChemAxon
Polarizability18.19 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Cytoplasm
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0002264
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022934
KNApSAcK IDNot Available
Chemspider ID4472285
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6582
PubChem Compound5312860
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available