Biological Magnetic Resonance Data Bank

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


S_b_S synonyms


Graphical representations:


View large 3D structure

Molecular Formula: C28H34O13

Natural Isotopic Abundance Mass: 578.56176

Mono-Isotopic Molecular Masses:

  • C12N14: 578.1999411787
  • C13N14: 606.2938766371
  • C12N15: 578.1999411787
  • C13N15: 606.2938766371

InChI string: InChI=1S/C28H34O13/c1-15(29)37-13-19-9-21(33-5)28(22(10-19)34-6)41-25(14-38-16(2)30)26(39-17(3)31)20-11-23(35-7)27(40-18(4)32)24(12-20)36-8/h9-12,25-26H,13-14H2,1-8H3/t25-,26-/m1/s1

USDA_NMR_database: 228 229

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,