Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


Oxalosuccinate synonyms

Oxalosuccinate; Oxalosuccinic acid


Graphical representations:

Oxalosuccinate image

View large 3D structure

Molecular Formula: C6 H6 O7

Natural Isotopic Abundance Mass: 190.1076400000

Mono-Isotopic Molecular Masses:

  • C12N14: 190.011352547
  • C13N14: 196.031481574
  • C12N15: 190.011352547
  • C13N15: 196.031481574

InChI String: InChI=1/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)/f/h7,10,12H

Canonical SMILES: C(C(C(=O)C(=O)O)C(=O)O)C(=O)O

IUPAC: IUPAC traditional: IUPAC openeye: IUPAC cas: IUPAC systematic
1-oxopropane-1,2,3-tricarboxylic acid

PubChem Substance (SID):   7753
PubChem Compound (CID):   972
KEGG: Compound ID   C05379
CAS Registry IDs:   1948-82-9
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   ChemIDplus *na

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,