Showing metabocard for Gamma-delta-Dioxovaleric acid (BMDB0096048)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:00:21 UTC
Update Date2020-04-22 18:55:44 UTC
BMDB IDBMDB0096048
Secondary Accession Numbers
  • BMDB96048
Metabolite Identification
Common NameGamma-delta-Dioxovaleric acid
DescriptionGamma-delta-Dioxovaleric acid, also known as 4-oxoglutarate semialdehyde or 4,5-dioxopentanoate, belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom. Based on a literature review very few articles have been published on Gamma-delta-Dioxovaleric acid.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
4,5-DioxopentanoateChEBI
4-Oxoglutarate semialdehydeChEBI
4,5-Dioxopentanoic acidGenerator
4-Oxoglutaric acid semialdehydeGenerator
g-delta-DioxovalerateGenerator
g-delta-Dioxovaleric acidGenerator
gamma-delta-DioxovalerateGenerator
Γ-δ-dioxovalerateGenerator
Γ-δ-dioxovaleric acidGenerator
4,5-Dioxovaleric acidMeSH
gamma,delta-DioxovalerateMeSH
g-δ-dioxovalerateGenerator, HMDB
g-δ-dioxovaleric acidGenerator, HMDB
Chemical FormulaC5H6O4
Average Molecular Weight130.0987
Monoisotopic Molecular Weight130.02660868
IUPAC Name4,5-dioxopentanoic acid
Traditional Name4,5-dioxopentanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCC(=O)C=O
InChI Identifier
InChI=1S/C5H6O4/c6-3-4(7)1-2-5(8)9/h3H,1-2H2,(H,8,9)
InChI KeyYHUFRVYVNKGICT-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassGamma-keto acids and derivatives
Direct ParentGamma-keto acids and derivatives
Alternative Parents
Substituents
  • Gamma-keto acid
  • Short-chain keto acid
  • Alpha-ketoaldehyde
  • Ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.41ALOGPS
logP0.021ChemAxon
logS-0.35ALOGPS
pKa (Strongest Acidic)3.83ChemAxon
pKa (Strongest Basic)-8.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area71.44 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity27.94 m³·mol⁻¹ChemAxon
Polarizability11.22 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0013233
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029349
KNApSAcK IDNot Available
Chemspider ID106654
KEGG Compound IDC02800
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound119412
PDB IDHKV
ChEBI ID17204
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available