Showing metabocard for 3-Oxododecanoic acid (BMDB0010727)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2016-10-03 18:12:37 UTC
Update Date2020-05-21 16:27:15 UTC
BMDB IDBMDB0010727
Secondary Accession Numbers
  • BMDB10727
Metabolite Identification
Common Name3-Oxododecanoic acid
Description3-Oxododecanoic acid, also known as 3-oxododecanoic acid, belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. 3-Oxododecanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 3-Oxododecanoic acid exists in all eukaryotes, ranging from yeast to humans. 3-Oxododecanoic acid participates in a number of enzymatic reactions, within cattle. In particular, 3-Oxododecanoic acid can be biosynthesized from capric acid and malonic acid through its interaction with the enzyme fatty acid synthase. Beta ketoacyl synthase domain. In addition, 3-Oxododecanoic acid can be converted into (R)-3-hydroxydodecanoic acid through the action of the enzyme fatty acid synthase. Beta ketoacyl synthase domain. In cattle, 3-oxododecanoic acid is involved in the metabolic pathway called fatty acid biosynthesis pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-OxododecanoateKegg
3-oxo-DodecanoateHMDB
3-oxo-Dodecanoic acidHMDB
Chemical FormulaC12H22O3
Average Molecular Weight214.3013
Monoisotopic Molecular Weight214.15689457
IUPAC Name3-oxododecanoic acid
Traditional Name3-oxododecanoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCC(=O)CC(O)=O
InChI Identifier
InChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15)
InChI KeyDZHSPYMHDVROSM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassMedium-chain keto acids and derivatives
Direct ParentMedium-chain keto acids and derivatives
Alternative Parents
Substituents
  • Medium-chain keto acid
  • Beta-keto acid
  • 1,3-dicarbonyl compound
  • Beta-hydroxy ketone
  • Ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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
logP3.63ALOGPS
logP3.81ChemAxon
logS-3.7ALOGPS
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 Count10ChemAxon
Refractivity59.37 m³·mol⁻¹ChemAxon
Polarizability25.4 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 IDHMDB0010727
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB027874
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC02367
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound439717
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Fatty acid synthase
General function:
Secondary metabolites biosynthesis, transport and catabolism
Specific function:
Fatty acid synthetase catalyzes the formation of long-chain fatty acids from acetyl-CoA, malonyl-CoA and NADPH. This multifunctional protein has 7 catalytic activities as an acyl carrier protein.
Gene Name:
FASN
Uniprot ID:
Q71SP7
Molecular weight:
274554.0
Reactions
Capric acid + Malonic acid → 3-Oxododecanoic aciddetails
3-Oxododecanoic acid → (R)-3-Hydroxydodecanoic aciddetails