Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110179
Identification
Name: 3-oxoadipate enol lactone
Description:A monocarboxylic acid anion that is the conjugate base of 5-oxo-4,5-dihydro-2-furylacetic acid.
Structure
Thumb
Synonyms:
  • 5-oxo-4,5-dihydrofuran-2-acetate
  • 4,5-dihydro-5-oxofuran-2-acetate
  • 2-oxo-2,3-dihydrofuran-5-acetate
  • 2,3-dihydro-2-oxofuran-5-acetate
  • β-ketoadipate-enol-lactone
  • enol-lactone
Chemical Formula: C6H5O4
Average Molecular Weight: 141.1
Monoisotopic Molecular Weight: 142.026608681
InChI Key: ZPEHSARSWGDCEX-UHFFFAOYSA-M
InChI: InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)/p-1
CAS number: Not Available
IUPAC Name:(5-oxo-4,5-dihydrofuran-2-yl)acetate
Traditional IUPAC Name: Not Available
SMILES:C1(CC(=O)OC=1CC([O-])=O)
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
Kingdom Organic compounds
Super ClassOrganic acids and derivatives
Class Carboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct Parent Dicarboxylic acids and derivatives
Alternative Parents
Substituents
  • Dicarboxylic acid or derivatives
  • Enol ester
  • Dihydrofuran
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Organic anion
  • Aliphatic heteromonocyclic compound
Molecular Framework Aliphatic heteromonocyclic compounds
External Descriptors
  • monocarboxylic acid anion (CHEBI:58425)
  • a small molecule (3-OXOADIPATE-ENOL-LACTONE)
Physical Properties
State: Not Available
Charge:-1
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight141.102 g/molPubChem
XLogP3-AA0.3 PubChem
Hydrogen Bond Donor Count0 PubChem
Hydrogen Bond Acceptor Count4 PubChem
Rotatable Bond Count1 PubChem
Exact Mass141.019 g/molPubChem
Monoisotopic Mass141.019 g/molPubChem
Topological Polar Surface Area66.4 A^2PubChem
Heavy Atom Count10 PubChem
Formal Charge-1 PubChem
Complexity198 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count0 PubChem
Undefined Atom Stereocenter Count0 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
Spectra
Spectra: Not Available
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
ChEBI58425
ChemSpider19951100
KEGGC03586
PubChem23615198