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: C15H11NO4I4

Natural Isotopic Abundance Mass: 776.87002

Mono-Isotopic Molecular Masses:

  • C12N14: 776.6866798467
  • C13N14: 791.7370024137
  • C12N15: 777.6837147399
  • C13N15: 792.7340373069

InChI string: InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1

PubChem Compound (CID): 5819
CAS Registry number: 51-48-9
MMCD: cq_01174
EC Number: 200-101-1
MDL number: MFCD00002595
CAS Registry number: 51-48-9
Sigma-Aldrich: T2376_SIGMA
811: HMDB00248
ChEBI: CHEBI:18332
EPA DSSTox: 48042
Center for Chemical Genomics, University of Michigan: CCG-38738
KEGG Compound ID: D08125

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,