4-methyl-3-oxoadipate-enol-lactone (PAMDB120351)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120351
Identification
Name: 4-methyl-3-oxoadipate-enol-lactone
Description:Not Available
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:Not Available
Chemical Formula: C7H7O4
Average Molecular Weight: 155.13
Monoisotopic Molecular Weight: 156.04225
InChI Key: DAJDHKXIQYXYPH-UHFFFAOYSA-M
InChI:InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2-3H2,1H3,(H,8,9)/p-1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CC1(=C(OC(C1)=O)CC(=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
  • Dihydrofuran
  • Enol ester
  • Carboxylic acid ester
  • Carboxylic acid salt
  • Lactone
  • Carboxylic acid
  • Oxacycle
  • Organoheterocyclic compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Organic anion
  • Aliphatic heteromonocyclic compound
Molecular Framework Aliphatic heteromonocyclic compounds
External Descriptors
  • a small molecule (CPD-10825)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
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
Complexity233 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:
3-methylmuconolactone → 4-methyl-3-oxoadipate-enol-lactone
4-methyl-3-oxoadipate-enol-lactone + Water → 4-methyl-3-oxoadipate + Hydrogen ion
Pathways:
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    PUBCHEM44123582