(+)-muconolactone (PAMDB120284)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120284
Identification
Name: (+)-muconolactone
Description:Conjugate base of (S)-5-oxo-2,5-dihydro-2-furylacetic acid.
Structure
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🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • (S)-5-oxo-2,5-dihydrofuran-2-acetate
Chemical Formula: C6H5O4
Average Molecular Weight: 141.103
Monoisotopic Molecular Weight: 142.02661
InChI Key: HPEKPJGPWNSAAV-SCSAIBSYSA-M
InChI:InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/p-1/t4-/m1/s1
CAS number: Not Available
IUPAC Name:[(2S)-5-oxo-2,5-dihydrofuran-2-yl]acetate
Traditional IUPAC Name: Not Available
SMILES:C(=O)(CC1(C=CC(=O)O1))[O-]
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:58372)
  • a small molecule (CPD-741)
Physical Properties
State: Not Available
Charge:-1
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass141.1011ChemAxon
logP-1.3920ChemAxon
H-bond acceptors4ChemAxon
H-bond donors0ChemAxon
Rotatable bonds2ChemAxon
PSA66.4300ChemAxon
RO5 violations0ChemAxon
RO3 violations2ChemAxon
Refractivity29.4825ChemAxon
Atoms15ChemAxon
Rings1ChemAxon
Heavy atoms10ChemAxon
Hydrogen atoms5ChemAxon
Heteroatoms4ChemAxon
N/O atoms4ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers1ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers1ChemAxon
Stereo double bonds0ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds0ChemAxon
Undefined stereo double bonds 0ChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
(+)-muconolactone → cis,cis-muconate + Hydrogen ion
Pathways:
    Spectra
    Spectra: Not Available
    References
    References:
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    CHEBI58736
    LIGAND-CPDC14160