Record Information
Version2.0
Creation Date2015-06-04 15:18:24 -0600
Update Date2015-08-05 16:22:04 -0600
Secondary Accession Numbers
  • ECMDB23793
Identification
Name:3-Oxoacyl-CoA
DescriptionA group of coenzymes involved in the metabolism of fatty acids
Structure
Thumb
Synonyms:
  • (3S)-2-keto-3-Phenylbutanoate
  • (3S)-2-keto-3-Phenylbutanoic acid
  • (3S)-2-keto-3-Phenylbutyrate
  • (3S)-2-keto-3-Phenylbutyric acid
  • (3S)-2-oxo-3-Phenylbutyrate
  • (3S)-2-oxo-3-Phenylbutyric acid
  • (3S)-3-Methyl-2-keto-3-phenylpropanoate
  • (3S)-3-Methyl-2-keto-3-phenylpropanoic acid
  • (3S)-3-Methyl-2-keto-3-phenylpropionate
  • (3S)-3-Methyl-2-keto-3-phenylpropionic acid
  • (3S)-3-Methyl-2-oxo-3-phenylpropanoate
  • (3S)-3-Methyl-2-oxo-3-phenylpropanoic acid
  • (3S)-3-Methyl-2-oxo-3-phenylpropionate
  • (3S)-3-Methyl-2-oxo-3-phenylpropionic acid
  • (3S)-b-Methyl-phenylpyruvate
  • (3S)-b-Methyl-phenylpyruvic acid
  • (3S)-beta-Methyl-phenylpyruvate
  • (3S)-beta-Methyl-phenylpyruvic acid
  • (3S)-β-methyl-phenylpyruvate
  • (3S)-β-methyl-phenylpyruvic acid
Chemical Formula:C10H10O3
Weight:Average: 178.187
Monoisotopic: 178.062994182
InChI Key:AXLLOSUYAVXOIN-ZETCQYMHSA-N
InChI:InChI=1S/C10H10O3/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13)/t7-/m0/s1
CAS number:Not Available
IUPAC Name:(3S)-2-oxo-3-phenylbutanoic acid
Traditional IUPAC Name:(3S)-2-oxo-3-phenylbutanoic acid
SMILES:C[C@H](C(=O)C(O)=O)C1=CC=CC=C1
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylpyruvic acid derivatives. Phenylpyruvic acid derivatives are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpyruvic acid derivatives
Direct ParentPhenylpyruvic acid derivatives
Alternative Parents
Substituents
  • Phenylpyruvate
  • 3-phenylpropanoic-acid
  • Keto acid
  • Alpha-keto acid
  • Alpha-hydroxy ketone
  • Ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physical Properties
State:Not Available
Charge:-1
Melting point:Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility0.75 g/LALOGPS
logP1.83ALOGPS
logP2.44ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)3.42ChemAxon
pKa (Strongest Basic)-9.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.29 m³·mol⁻¹ChemAxon
Polarizability17.87 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations:Cytoplasm
Reactions:
SMPDB Pathways:
Fatty acid metabolismPW000796 ThumbThumb?image type=greyscaleThumb?image type=simple
KEGG Pathways:
EcoCyc Pathways:Not Available
Concentrations
Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08ir-0900000000-0e6c3e3442ab5d7c8b4aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-1900000000-f7f457515111fefd662cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zi0-5900000000-fc29bc94253c2f3c9b1eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0059-0900000000-8dd43b4e9123a3914afcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0560-1900000000-6060b9eb0d7524ac249dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ke9-9600000000-4c7074ef530252de795bView in MoNA
References
References:Not Available
Synthesis Reference:Not Available
Material Safety Data Sheet (MSDS)Not Available
External Links:
ResourceLink
CHEBI ID74122
HMDB IDNot Available
Pubchem Compound ID70243965
Kegg IDC00264
ChemSpider IDNot Available
Wikipedia ID3-Oxoacyl-CoA
BioCyc IDNot Available