Showing metabocard for Succinylacetone (BMDB0000635)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:34:02 UTC
Update Date2020-04-22 15:04:31 UTC
BMDB IDBMDB0000635
Secondary Accession Numbers
  • BMDB00635
Metabolite Identification
Common NameSuccinylacetone
DescriptionSuccinylacetone 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. Succinylacetone, with regard to humans, has been found to be associated with the diseases such as eosinophilic esophagitis; succinylacetone has also been linked to several inborn metabolic disorders including tyrosinemia I and tyrosinemia. Based on a literature review a significant number of articles have been published on Succinylacetone.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4,6-DioxoheptanoateHMDB
4,6-Dioxoheptanoic acidHMDB
SuccinylacetoneChEBI
Chemical FormulaC7H10O4
Average Molecular Weight158.1519
Monoisotopic Molecular Weight158.057908808
IUPAC Name4,6-dioxoheptanoic acid
Traditional Namesuccinylacetone
CAS Registry Number51568-18-4
SMILES
CC(=O)CC(=O)CCC(O)=O
InChI Identifier
InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)
InChI KeyWYEPBHZLDUPIOD-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
  • Gamma-keto acid
  • 1,3-diketone
  • 1,3-dicarbonyl compound
  • 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 DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point66 - 67 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.18ALOGPS
logP0.15ChemAxon
logS-0.82ALOGPS
pKa (Strongest Acidic)4.15ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area71.44 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity36.98 m³·mol⁻¹ChemAxon
Polarizability15.07 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0000635
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022156
KNApSAcK IDC00052413
Chemspider ID5121
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSuccinylacetone
METLIN ID5608
PubChem Compound5312
PDB IDNot Available
ChEBI ID87897
References
Synthesis ReferenceLevenson, Corey H. Process for the preparation of succinylacetone. PCT Int. Appl. (1991), 9 pp.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available