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:


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Molecular Formula: C18H22N3O8I3

Natural Isotopic Abundance Mass: 789.09599

Mono-Isotopic Molecular Masses:

  • C12N14: 746.844871683
  • C13N14: 764.9052587634
  • C12N15: 791.8451983782
  • C13N15: 809.9055854586

InChI string: InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)/t7-,13-,15-,16-,18+/m1/s1

PubChem Compound (CID): 443944
CAS Registry number: 31112-62-6
MMCD: cq_09172
CAS Registry number: 31112-62-6
ChEBI: CHEBI:553512
EPA DSSTox: 23310
KEGG Compound ID: D01311

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,