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:


View large 3D structure

Molecular Formula: C6H8O7

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

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

PubChem Compound (CID): 439238
KEGG Compound ID: C00451
CAS Registry number: 6061-97-8
ChEBI: 15562
PDB Compound ID: ICI ICT

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (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,