Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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D-(+)-Threo-isocitric Acid

D-(+)-Threo-isocitric Acid synonyms

(1R,2S)-1-Hydroxypropane-1,2,3-tricarboxylate; D-threo-Isocitric acid


Graphical representations:

D-(+)-Threo-isocitric acid image

View large 3D structure

Molecular Formula: C6 H8 O7

Natural Isotopic Abundance Mass: 192.1235200000

Mono-Isotopic Molecular Masses:

  • C12N14: 192.027002611
  • C13N14: 198.047131638
  • C12N15: 192.027002611
  • C13N15: 198.047131638

InChI String: InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4-/m1/s1

isomeric SMILES: C([C@@H]([C@H](C(=O)O)O)C(=O)O)C(=O)O

canonical SMILES: C(C(C(C(=O)O)O)C(=O)O)C(=O)O

(1R,2S)-1-hydroxypropane-1,2,3-tricarboxylic acid

PubChem Substance (SID):   111677715   3739
PubChem Compound (CID):   439238
KEGG: Compound ID   C00451
CAS Registry IDs:   6061-97-8
PDB Chemical Component   ICI   ICT
Miscellaneous Databases and IDs:   CHEBI 15562

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,