monodehydroascorbate radical (PAMDB120030)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120030
Identification
Name: monodehydroascorbate radical
Description:Not Available
Structure
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🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • Ascorbate radical
  • Monodehydroascorbate
  • Monodehydroascorbate radical
  • Semidehydroascorbic acid
Chemical Formula: C6H7O6
Average Molecular Weight: 175.118
Monoisotopic Molecular Weight: 175.02426
InChI Key: LHFJOBMTAJJOTB-SZSCBOSDSA-N
InChI:InChI=1S/C6H7O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10H,1H2/t2-,5?/m0/s1
CAS number: Not Available
IUPAC Name:[(2R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2,5-dihydrofuran-3-yl]oxidanyl
Traditional IUPAC Name: Not Available
SMILES:C(O)C(O)C1(C(O)=C(O)C(=O)O1)
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
  • Vinylogous acid
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • 1,2-diol
  • Carboxylic acid ester
  • Enediol
  • Secondary alcohol
  • Lactone
  • Carboxylic acid derivative
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Primary alcohol
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular Framework Aliphatic heteromonocyclic compounds
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
3D Conformer54746216 PubChem
Molecular Weight175.116 g/molPubChem
XLogP3-1 PubChem
Hydrogen Bond Donor Count3 PubChem
Hydrogen Bond Acceptor Count6 PubChem
Rotatable Bond Count2 PubChem
Exact Mass175.024 g/molPubChem
Monoisotopic Mass175.024 g/molPubChem
Topological Polar Surface Area110 A^2PubChem
Heavy Atom Count12 PubChem
Formal Charge-1 PubChem
Complexity232 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count1 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:
monodehydroascorbate radical → L-ascorbate + L-dehydro-ascorbate + Hydrogen ion
L-ascorbate + Hydrogen peroxide + Hydrogen ion → monodehydroascorbate radical + Water
Acceptor + L-ascorbate + Hydrogen ion → Donor-H2 + monodehydroascorbate radical
Pathways:
    Spectra
    Spectra: Not Available
    References
    References:
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    PUBCHEM54746216
    LIGAND-CPDC01041
    CHEBI16504