Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110102
Identification
Name: oxalosuccinate
Description:A tricarboxylic acid trianion that is the conjugate base of oxalosuccinic acid.
Structure
Thumb
Synonyms:
  • oxalo-succ
Chemical Formula: C6H3O7
Average Molecular Weight: 187.08
Monoisotopic Molecular Weight: 190.0113525473
InChI Key: UFSCUAXLTRFIDC-UHFFFAOYSA-K
InChI: InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3
CAS number: 1948-82-9
IUPAC Name:1-oxopropane-1,2,3-tricarboxylate
Traditional IUPAC Name: oxalosuccinate
SMILES:C(C([O-])=O)C(C(C(=O)[O-])=O)C([O-])=O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of chemical entities known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
Kingdom Chemical entities
Super ClassOrganic compounds
Class Organic acids and derivatives
Sub ClassCarboxylic acids and derivatives
Direct Parent Tricarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
  • Gamma-keto acid
  • Beta-keto acid
  • Alpha-keto acid
  • Beta-hydroxy ketone
  • Keto acid
  • 1,3-dicarbonyl compound
  • Alpha-hydroxy ketone
  • Ketone
  • Carboxylic acid
  • Organic oxide
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
Physical Properties
State: Solid
Charge:-3
Melting point: Not Available
Experimental Properties:
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility7.47 mg/mLALOGPS
logP-0.55ALOGPS
logP-0.37ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)2.38ChemAxon
pKa (Strongest Basic)-10ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area128.97 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity35.17 m3·mol-1ChemAxon
Polarizability14.95 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dj-1900000000-ed9f625da4af156fd85aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006t-8900000000-b245ec6d4dca3949083dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006t-9300000000-00b8a65afa1e83c61b5aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000b-0900000000-a6734cca6590d164a554View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-3900000000-c30d22d22f12460fcc5cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dj-9300000000-a3b40df9f3852aa0e3c8View in MoNA
References
References: Not Available
Synthesis Reference: Takeda, Isao; Iguchi, Takashi. Fermentative production of oxalosuccinic acid from hydrocarbons. Jpn. Tokkyo Koho (1972), 3 pp.
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
ChEBI58931
HMDBHMDB03974
KEGGC05379
MetaboLightsMTBLC58931
PubChem25244267