Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120412
Identification
Name: 2-carboxy-L-xylonolactone
Description:Not Available
Structure
Thumb
Synonyms:Not Available
Chemical Formula: C6H7O7
Average Molecular Weight: 191.117
Monoisotopic Molecular Weight: 192.02701
InChI Key: ZNJUNWARRIXWAA-UHFFFAOYSA-M
InChI:InChI=1S/C6H8O7/c7-1-2-3(8)6(12,4(9)10)5(11)13-2/h2-3,7-8,12H,1H2,(H,9,10)/p-1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:C(O)C1(OC(=O)C(O)(C(=O)[O-])C(O)1)
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as sugar acids and derivatives. These are compounds containing a saccharide unit which bears a carboxylic acid group.
Kingdom Organic compounds
Super ClassOrganic oxygen compounds
Class Organooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct Parent Sugar acids and derivatives
Alternative Parents
Substituents
  • Beta-hydroxy acid
  • Sugar acid
  • Dicarboxylic acid or derivatives
  • Gamma butyrolactone
  • Hydroxy acid
  • Monosaccharide
  • Tetrahydrofuran
  • Tertiary alcohol
  • Secondary alcohol
  • Lactone
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid
  • Carboxylic acid derivative
  • Primary alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Alcohol
  • Organic anion
  • Aliphatic heteromonocyclic compound
Molecular Framework Aliphatic heteromonocyclic compounds
External Descriptors
  • a small molecule (CPD-13913)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass191.1152ChemAxon
logP-4.2540ChemAxon
H-bond acceptors7ChemAxon
H-bond donors3ChemAxon
Rotatable bonds2ChemAxon
PSA127.1200ChemAxon
RO5 violations0ChemAxon
RO3 violations2ChemAxon
Refractivity33.4799ChemAxon
Atoms20ChemAxon
Rings1ChemAxon
Heavy atoms13ChemAxon
Hydrogen atoms7ChemAxon
Heteroatoms7ChemAxon
N/O atoms7ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers3ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers3ChemAxon
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-13913