Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120361
Identification
Name: 3-methylmuconolactone
Description:A monocarboxylic acid anion that is the conjugate base of 4-carboxymethyl-3-methylbut-2-en-1,4-olide; major species at pH 7.3.
Structure
Thumb
Synonyms:
  • 2-(3-methyl-5-oxo-2,5-dihydrofuran-2-yl)acetate
  • 4-carboxylatomethyl-3-methylbut-2-en-1,4-olide
  • 4-carboxylatomethyl-3-methylbut-2-en-1,4-olide anion
Chemical Formula: C7H7O4
Average Molecular Weight: 155.13
Monoisotopic Molecular Weight: 156.04225
InChI Key: GXEVIPDDAUJTCF-UHFFFAOYSA-M
InChI:InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)/p-1
CAS number: Not Available
IUPAC Name:(3-methyl-5-oxo-2,5-dihydrofuran-2-yl)acetate
Traditional IUPAC Name: Not Available
SMILES:CC1(=CC(=O)OC(CC(=O)[O-])1)
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.
Kingdom Organic compounds
Super ClassOrganoheterocyclic compounds
Class Dihydrofurans
Sub ClassFuranones
Direct Parent Butenolides
Alternative Parents
Substituents
  • 2-furanone
  • Dicarboxylic acid or derivatives
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Lactone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Carbonyl group
  • Organooxygen compound
  • Organic anion
  • Aliphatic heteromonocyclic compound
Molecular Framework Aliphatic heteromonocyclic compounds
External Descriptors
  • monocarboxylic acid anion (CHEBI:57883)
  • a small molecule (CPD-10824)
Physical Properties
State: Not Available
Charge:-1
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
3D Conformer25203332 PubChem
Molecular Weight155.129 g/molPubChem
XLogP3-AA0.3 PubChem
Hydrogen Bond Donor Count0 PubChem
Hydrogen Bond Acceptor Count4 PubChem
Rotatable Bond Count1 PubChem
Exact Mass155.034 g/molPubChem
Monoisotopic Mass155.034 g/molPubChem
Topological Polar Surface Area66.4 A^2PubChem
Heavy Atom Count11 PubChem
Formal Charge-1 PubChem
Complexity223 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count0 PubChem
Undefined Atom Stereocenter Count1 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:
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    CHEBI57883
    PUBCHEM25203332
    LIGAND-CPDC04558