Showing metabocard for 3-Oxooctadecanoic acid (BMDB0010736)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:12:47 UTC
Update Date2020-04-22 15:42:40 UTC
BMDB IDBMDB0010736
Secondary Accession Numbers
  • BMDB10736
Metabolite Identification
Common Name3-Oxooctadecanoic acid
Description3-Oxooctadecanoic acid, also known as 3-keto stearic acid or 3-oxostearate, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review a significant number of articles have been published on 3-Oxooctadecanoic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-Keto stearic acidChEBI
3-Ketostearic acidChEBI
3-Oxostearic acidChEBI
3-Keto stearateGenerator
3-KetostearateGenerator
3-OxostearateGenerator
3-OxooctadecanoateGenerator
3-oxo-OctadecanoateHMDB
3-oxo-Octadecanoic acidHMDB
Chemical FormulaC18H34O3
Average Molecular Weight298.4608
Monoisotopic Molecular Weight298.250794954
IUPAC Name3-oxooctadecanoic acid
Traditional Name3-oxooctadecanoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC(=O)CC(O)=O
InChI Identifier
InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h2-16H2,1H3,(H,20,21)
InChI KeyYQGGUZWHNVQJMF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentLong-chain fatty acids
Alternative Parents
Substituents
  • Long-chain fatty acid
  • Beta-keto acid
  • Keto fatty acid
  • Beta-hydroxy ketone
  • Keto acid
  • 1,3-dicarbonyl compound
  • Ketone
  • Carboxylic acid
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
  • Cytoplasm
  • 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
logP6.51ALOGPS
logP6.48ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)4.44ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity86.98 m³·mol⁻¹ChemAxon
Polarizability38.17 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
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0010736
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB027883
KNApSAcK IDNot Available
Chemspider ID4446132
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5283005
PDB IDNot Available
ChEBI ID50576
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available