Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120421
Identification
Name: 2-carboxy-L-threo-pentonate
Description:Not Available
Structure
Thumb
Synonyms:
  • 2-carboxy-L-xylonate2-hydroxy-2-(1,2,3-trihydroxypropyl)propanedioate
Chemical Formula: C6H8O8
Average Molecular Weight: 208.124
Monoisotopic Molecular Weight: 210.03757
InChI Key: CQIRJDZGDXTXKF-UHFFFAOYSA-L
InChI:InChI=1S/C6H10O8/c7-1-2(8)3(9)6(14,4(10)11)5(12)13/h2-3,7-9,14H,1H2,(H,10,11)(H,12,13)/p-2
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:C(C(C(O)C(C([O-])=O)(C([O-])=O)O)O)O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.
Kingdom Organic compounds
Super ClassLipids and lipid-like molecules
Class Fatty Acyls
Sub ClassFatty acids and conjugates
Direct Parent Hydroxy fatty acids
Alternative Parents
Substituents
  • Beta-hydroxy acid
  • Branched fatty acid
  • Hydroxy fatty acid
  • Short-chain hydroxy acid
  • Dicarboxylic acid or derivatives
  • Hydroxy acid
  • Monosaccharide
  • Tertiary alcohol
  • Secondary alcohol
  • Polyol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Primary alcohol
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Carbonyl group
  • Organic oxide
  • Organic anion
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
  • a small molecule (CPD-13912)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass208.1226ChemAxon
logP-6.0686ChemAxon
H-bond acceptors8ChemAxon
H-bond donors4ChemAxon
Rotatable bonds5ChemAxon
PSA161.1800ChemAxon
RO5 violations0ChemAxon
RO3 violations4ChemAxon
Refractivity35.3002ChemAxon
Atoms22ChemAxon
Rings0ChemAxon
Heavy atoms14ChemAxon
Hydrogen atoms8ChemAxon
Heteroatoms8ChemAxon
N/O atoms8ChemAxon
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-13912