2-carboxy-L-threo-pentonate (CHEM041898)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:44:30 UTC
Update Date2016-11-09 01:22:33 UTC
Accession NumberCHEM041898
Identification
Common Name2-carboxy-L-threo-pentonate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2-Hydroxy-2-(1,2,3-trihydroxypropyl)propanedioic acidGenerator
2-Carboxy-L-xylonateMetaCyc
2-Carboxy-L-xylonic acidGenerator
2-Carboxy-L-threo-pentonic acidGenerator
Chemical FormulaC6H8O8
Average Molecular Mass208.123 g/mol
Monoisotopic Mass208.023 g/mol
CAS Registry NumberNot Available
IUPAC Name2-hydroxy-2-(1,2,3-trihydroxypropyl)propanedioate
Traditional Name2-hydroxy-2-(1,2,3-trihydroxypropyl)propanedioate
SMILESOCC(O)C(O)C(O)(C([O-])=O)C([O-])=O
InChI IdentifierInChI=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
InChI KeyCQIRJDZGDXTXKF-UHFFFAOYSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentHydroxy 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 FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility691 g/LALOGPS
logP-1.7ALOGPS
logP-2.9ChemAxon
logS0.45ALOGPS
pKa (Strongest Acidic)2.21ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area161.18 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity60.18 m³·mol⁻¹ChemAxon
Polarizability16.25 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0304062
FooDB IDFDB030326
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID90657336
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available