Biological Magnetic Resonance Data Bank

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


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=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/f/h7,9,11H

IUPAC: 2-hydroxypropane-1,2,3-tricarboxylic acid

PubChem Compound (CID): 311
KEGG Compound ID: C00158
CAS Registry number: 12262-73-6 245654-34-6 43136-35-2 77-92-9
ChEBI: 30769
FEMA Number: 2306
EINECS: 201-069-1
Beilstein Handbook Reference: 4-03-00-01272
HSDB: 911
NSC: 30279
CCRIS: 3292
FEMA No.: 2306

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,