Showing metabocard for 2-Oxovaleric acid (BMDB0001865)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:48:22 UTC
Update Date2020-04-22 15:08:55 UTC
BMDB IDBMDB0001865
Secondary Accession Numbers
  • BMDB01865
Metabolite Identification
Common Name2-Oxovaleric acid
Description2-Oxovaleric acid, also known as 2-oxovalerate or a-ketovalerate, belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms. Based on a literature review a significant number of articles have been published on 2-Oxovaleric acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Ketopentanoic acidChEBI
2-OxovalerateChEBI
alpha-Ketovaleric acidChEBI
2-OxopentanoateKegg
2-KetopentanoateGenerator
a-KetovalerateGenerator
a-Ketovaleric acidGenerator
alpha-KetovalerateGenerator
Α-ketovalerateGenerator
Α-ketovaleric acidGenerator
2-Oxopentanoic acidGenerator
.alpha.-keto-N-valeric acidHMDB
2-keto Valeric acidHMDB
2-keto-N-Valeric acidHMDB
2-Ketovaleric acidHMDB
2-oxo-N-Valeric acidHMDB
2-oxo-PentanoateHMDB
2-oxo-Pentanoic acidHMDB
2-oxo-Valeric acidHMDB
a-keto-Valeric acidHMDB
a-oxo-N-Valeric acidHMDB
a-OxopentanoateHMDB
a-Oxopentanoic acidHMDB
a-Oxovaleric acidHMDB
alpha-keto-Valeric acidHMDB
alpha-oxo-N-Valeric acidHMDB
alpha-OxopentanoateHMDB
alpha-Oxopentanoic acidHMDB
alpha-Oxovaleric acidHMDB
2-Ketopentanoic acid, sodium saltMeSH, HMDB
2-KetovalerateMeSH, HMDB
2-Oxovaleric acidChEBI
2-Keto valerateGenerator, HMDB
Chemical FormulaC5H8O3
Average Molecular Weight116.1152
Monoisotopic Molecular Weight116.047344122
IUPAC Name2-oxopentanoic acid
Traditional Nameα-oxopentanoic acid
CAS Registry Number1821-02-9
SMILES
CCCC(=O)C(O)=O
InChI Identifier
InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)
InChI KeyKDVFRMMRZOCFLS-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassShort-chain keto acids and derivatives
Direct ParentShort-chain keto acids and derivatives
Alternative Parents
Substituents
  • Branched fatty acid
  • Methyl-branched fatty acid
  • Short-chain keto acid
  • Alpha-keto acid
  • Fatty acyl
  • Alpha-hydroxy ketone
  • Ketone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusDetected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point6.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP0.35Not Available
Predicted Properties
PropertyValueSource
logP0.48ALOGPS
logP1.21ChemAxon
logS-0.55ALOGPS
pKa (Strongest Acidic)3.38ChemAxon
pKa (Strongest Basic)-9.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity27.22 m³·mol⁻¹ChemAxon
Polarizability11.19 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Muscle
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
MuscleDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal
    • S. F. Graham, T. ...
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0001865
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003366
KNApSAcK IDC00055637
Chemspider ID67142
KEGG Compound IDC06255
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74563
PDB IDNot Available
ChEBI ID33033
References
Synthesis ReferenceLieberman, Irving; Barker, H. A. b-Keto acid formation and decomposition by preparations of Clostridium kluyveri. Journal of Bacteriology (1954), 68 329-33.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available