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Showing metabocard for 3-Oxododecanoic acid (HMDB0010727)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2008-10-15 12:12:16 UTC
Update Date2020-02-26 21:34:26 UTC
HMDB IDHMDB0010727
Secondary Accession Numbers
  • HMDB10727
Metabolite Identification
Common Name3-Oxododecanoic acid
Description3-Oxododecanoic acid, also known as 3-oxododecanoate, 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. Within humans, 3-oxododecanoic acid participates in a number of enzymatic reactions. In particular, 3-oxododecanoic acid can be biosynthesized from capric acid and malonic acid; which is mediated by the enzyme fatty acid synthase. Beta ketoacyl synthase domain. In addition, 3-oxododecanoic acid can be converted into (R)-3-hydroxydodecanoic acid through its interaction with the enzyme fatty acid synthase. Beta ketoacyl synthase domain. In humans, 3-oxododecanoic acid is involved in fatty acid biosynthesis.
Structure
Data?1582752866
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-OxododecanoateChEBI
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
Disposition

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.042 g/LALOGPS
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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-9200000000-c3efd5dc5b03f04d5bdbSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00g3-9040000000-3668255b2f3308081dedSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-1950000000-a93157a72b9ef9268a8fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gb9-4900000000-dfdb1c18d9ed356c3b1bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-9004f44b40e94bab861eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03xr-1970000000-5274dbe54bd51692ba2fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-3910000000-634e12095801c51a66c1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9400000000-1ce58855669db5a9dce8Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB027874
KNApSAcK IDNot Available
Chemspider ID388783
KEGG Compound IDC02367
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound439717
PDB ID3LA
ChEBI ID18037
Food Biomarker OntologyNot Available
VMH 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:
Involved in transferase activity
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 and an acyl carrier protein.
Gene Name:
FASN
Uniprot ID:
P49327
Molecular weight:
273424.06
Enzyme Details
2. 3-oxoacyl-[acyl-carrier-protein] synthase, mitochondrial
General function:
Involved in catalytic activity
Specific function:
May play a role in the biosynthesis of lipoic acid as well as longer chain fatty acids required for optimal mitochondrial function.
Gene Name:
OXSM
Uniprot ID:
Q9NWU1
Molecular weight:
40034.535