Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120262
Identification
Name: cyclic-2,3-O-oxalyl-L-threonate
Description:Not Available
Structure
Thumb
Synonyms:
  • 2,3-cyclic oxalyl theronolactone
Chemical Formula: C6H5O7
Average Molecular Weight: 189.101
Monoisotopic Molecular Weight: 190.01135
InChI Key: NKBSFRFTBUHMJF-UHFFFAOYSA-M
InChI:InChI=1S/C6H6O7/c7-1-2-3(4(8)9)13-6(11)5(10)12-2/h2-3,7H,1H2,(H,8,9)/p-1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:C(O)C1(OC(=O)C(=O)OC(C(=O)[O-])1)
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
Kingdom Organic compounds
Super ClassOrganic acids and derivatives
Class Carboxylic acids and derivatives
Sub ClassTricarboxylic acids and derivatives
Direct Parent Tricarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
  • Para-dioxane
  • Carboxylic acid ester
  • Lactone
  • Carboxylic acid
  • Oxacycle
  • Organoheterocyclic compound
  • Primary alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Carbonyl group
  • Alcohol
  • Organic anion
  • Aliphatic heteromonocyclic compound
Molecular Framework Aliphatic heteromonocyclic compounds
External Descriptors
  • a small molecule (CPD-13914)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass189.0993ChemAxon
logP-3.4342ChemAxon
H-bond acceptors7ChemAxon
H-bond donors1ChemAxon
Rotatable bonds2ChemAxon
PSA112.9600ChemAxon
RO5 violations0ChemAxon
RO3 violations2ChemAxon
Refractivity32.4033ChemAxon
Atoms18ChemAxon
Rings1ChemAxon
Heavy atoms13ChemAxon
Hydrogen atoms5ChemAxon
Heteroatoms7ChemAxon
N/O atoms7ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers2ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers2ChemAxon
Stereo double bonds0ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds0ChemAxon
Undefined stereo double bonds 0ChemAxon
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
    BioCycCPD-13914