Showing metabocard for Hydroxyoctanoic acid (BMDB0000711)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:35:18 UTC
Update Date2020-04-22 15:04:55 UTC
BMDB IDBMDB0000711
Secondary Accession Numbers
  • BMDB00711
Metabolite Identification
Common NameHydroxyoctanoic acid
DescriptionHydroxyoctanoic acid, also known as a-hydroxyoctanoate or 2-hydroxycaprylate, 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 a small amount of articles have been published on Hydroxyoctanoic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Hydroxycaprylic acidChEBI
alpha-Hydroxyoctanoic acidChEBI
2-HydroxycaprylateGenerator
a-HydroxyoctanoateGenerator
a-Hydroxyoctanoic acidGenerator
alpha-HydroxyoctanoateGenerator
Α-hydroxyoctanoateGenerator
Α-hydroxyoctanoic acidGenerator
HydroxyoctanoateGenerator
2-HydroxyoctanoateHMDB
2-Hydroxyoctanoic acidHMDB
a-Hydroxy-N-caprylateHMDB
a-Hydroxy-N-caprylic acidHMDB
a-HydroxycaprylateHMDB
a-Hydroxycaprylic acidHMDB
alpha-Hydroxy-N-caprylateHMDB
alpha-Hydroxy-N-caprylic acidHMDB
alpha-HydroxycaprylateHMDB
alpha-Hydroxycaprylic acidHMDB
DL-2-HydroxycaprylateHMDB
DL-2-Hydroxycaprylic acidHMDB
DL-2-HydroxyoctanoateHMDB
DL-2-Hydroxyoctanoic acidHMDB
alpha-HCA acidHMDB
2-Hydroxy caprylateHMDB
Chemical FormulaC8H16O3
Average Molecular Weight160.2108
Monoisotopic Molecular Weight160.109944378
IUPAC Name2-hydroxyoctanoic acid
Traditional Namehydroxyoctanoate
CAS Registry Number617-73-2
SMILES
CCCCCCC(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)
InChI KeyJKRDADVRIYVCCY-UHFFFAOYSA-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 Point70 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility927 mg/mLNot 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
Polarizability18.01 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 IDHMDB0000711
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022197
KNApSAcK IDNot Available
Chemspider ID84994
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5679
PubChem Compound94180
PDB IDNot Available
ChEBI ID86543
References
Synthesis ReferenceSakaki, Keiji; Hara, Shigeki; Itoh, Naotsugu. Optical resolution of racemic 2-hydroxy octanoic acid using biphasic enzyme membrane reactor. Desalination (2002), 149(1-3), 247-252.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available