Showing metabocard for 3-Oxotetradecanoic acid (BMDB0010730)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2016-10-03 18:12:40 UTC
Update Date2020-05-21 16:27:15 UTC
BMDB IDBMDB0010730
Secondary Accession Numbers
  • BMDB10730
Metabolite Identification
Common Name3-Oxotetradecanoic acid
Description3-Oxotetradecanoic acid, also known as 3-oxotetradecanoic acid, 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. 3-Oxotetradecanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 3-Oxotetradecanoic acid exists in all eukaryotes, ranging from yeast to humans. 3-Oxotetradecanoic acid participates in a number of enzymatic reactions, within cattle. In particular, 3-Oxotetradecanoic acid can be biosynthesized from dodecanoic acid and malonic acid through its interaction with the enzyme fatty acid synthase. Beta ketoacyl synthase domain. In addition, 3-Oxotetradecanoic acid can be converted into (R)-3-hydroxy-tetradecanoic acid; which is mediated by the enzyme fatty acid synthase. Beta ketoacyl synthase domain. In cattle, 3-oxotetradecanoic acid is involved in the metabolic pathway called fatty acid biosynthesis pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-OxotetradecanoateGenerator
3-Oxomyristic acidChEBI
3-OxomyristateGenerator
3-oxo-TetradecanoateHMDB
3-oxo-Tetradecanoic acidHMDB
Chemical FormulaC14H26O3
Average Molecular Weight242.3544
Monoisotopic Molecular Weight242.188194698
IUPAC Name3-oxotetradecanoic acid
Traditional Name3-oxotetradecanoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCC(=O)CC(O)=O
InChI Identifier
InChI=1S/C14H26O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h2-12H2,1H3,(H,16,17)
InChI KeyXLKOZYOVXNPWGT-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
logP4.58ALOGPS
logP4.7ChemAxon
logS-4.7ALOGPS
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 Count12ChemAxon
Refractivity68.57 m³·mol⁻¹ChemAxon
Polarizability29.64 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 IDHMDB0010730
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB027877
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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
Dodecanoic acid + Malonic acid → 3-Oxotetradecanoic aciddetails
3-Oxotetradecanoic acid → (R)-3-Hydroxy-tetradecanoic aciddetails