Showing metabocard for 10-Hydroxydecanoic acid (BMDB0063698)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-02-10 19:46:44 UTC
Update Date2020-05-11 22:39:41 UTC
BMDB IDBMDB0063698
Secondary Accession Numbers
  • BMDB63698
Metabolite Identification
Common Name10-Hydroxydecanoic acid
Description10-Hydroxydecanoic acid, also known as 10-hydroxycaprate or 10-OH-capric 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. Based on a literature review a significant number of articles have been published on 10-Hydroxydecanoic acid.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
10-HydroxydecanoateChEBI
10-OH-Capric acidChEBI
10-OH-Decanoic acidChEBI
10-OH-CaprateGenerator
10-OH-DecanoateGenerator
10-HydroxycaprateHMDB
10-HDAA CPDHMDB
10HDA CPDHMDB
10-Hydroxy caprateHMDB
10-Hydroxydecanoic acidChEBI
Chemical FormulaC10H20O3
Average Molecular Weight188.267
Monoisotopic Molecular Weight188.141244504
IUPAC Name10-hydroxydecanoic acid
Traditional Name10-hydroxydecanoic acid
CAS Registry NumberNot Available
SMILES
OCCCCCCCCCC(O)=O
InChI Identifier
InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)
InChI KeyYJCJVMMDTBEITC-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
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.38ALOGPS
logP2.15ChemAxon
logS-2.2ALOGPS
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 Count9ChemAxon
Refractivity51.41 m³·mol⁻¹ChemAxon
Polarizability22.64 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Ruminal Fluid
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Ruminal FluidDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0244272
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID66903
KEGG Compound IDC02774
BioCyc ID10-HYDROXYDECANOATE
BiGG IDNot Available
Wikipedia Link10-Hydroxydecanoic acid
METLIN IDNot Available
PubChem Compound74300
PDB IDNot Available
ChEBI ID17409
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available