Record Information
Version1.0
Creation date2011-09-21 01:31:15 UTC
Update date2017-04-03 05:02:17 UTC
Primary IDFDB027872
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Oxodecanoic acid
DescriptionIn humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation. 3-Oxodecanoic acid is an intermediate in fatty acid biosynthesis. Specifically, 3-Oxodecanoic acid is converted from Malonic acid via three enzymes; 3-oxoacyl-[acyl-carrier-protein] synthase, fatty-acid Synthase and beta-ketoacyl -acyl-carrier-protein synthase II. (EC:2.3.1.41, E.C: 2.3.1.85, 2.3.1.179) [HMDB]
CAS Number7235-40-7
Structure
Thumb
Synonyms
SynonymSource
3-Ketodecanoic acidChEBI
3-Oxocapric acidChEBI
beta-Ketocapric acidChEBI
beta-Ketodecanoic acidChEBI
beta-Oxodecanoic acidChEBI
3-KetodecanoateGenerator
3-OxocaprateGenerator
b-KetocaprateGenerator
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beta-KetocaprateGenerator
Β-ketocaprateGenerator
Β-ketocapric acidGenerator
b-KetodecanoateGenerator
b-Ketodecanoic acidGenerator
beta-KetodecanoateGenerator
Β-ketodecanoateGenerator
Β-ketodecanoic acidGenerator
b-OxodecanoateGenerator
b-Oxodecanoic acidGenerator
beta-OxodecanoateGenerator
Β-oxodecanoateGenerator
Β-oxodecanoic acidGenerator
3-OxodecanoateGenerator
β-ketocaprateGenerator
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β-ketodecanoateGenerator
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Predicted Properties
PropertyValueSource
Water Solubility0.39 g/LALOGPS
logP2.61ALOGPS
logP2.92ChemAxon
logS-2.7ALOGPS
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 Count8ChemAxon
Refractivity50.17 m³·mol⁻¹ChemAxon
Polarizability21.19 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H18O3
IUPAC name3-oxodecanoic acid
InChI IdentifierInChI=1S/C10H18O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h2-8H2,1H3,(H,12,13)
InChI KeyYXTHWTPUTHTODU-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCC(=O)CC(O)=O
Average Molecular Weight186.2481
Monoisotopic Molecular Weight186.125594442
Classification
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

Biological location:

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-9000000000-83ff5ecff744239360ddView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0076-9120000000-de558654aa558b779dcfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-0900000000-62fce47e373a95c976a0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00rl-6900000000-2b38aa0e683ccc18cbaeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-72cf36b230641aae5250View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000l-1900000000-0cee162f253fe64b7f55View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-4900000000-4d1343dcb4fa11eb43aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9300000000-d439552084d000fb7654View in MoNA
ChemSpider ID4446109
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5282982
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB10724
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
Fatty acid synthaseFASNP49327
3-oxoacyl-[acyl-carrier-protein] synthase, mitochondrialOXSMQ9NWU1
Pathways
NameSMPDB LinkKEGG Link
Fatty Acid BiosynthesisSMP00456 Not Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference