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-r-S (acetate)

S_b_S_r_S_acetate synonyms


Graphical representations:


View large 3D structure

Molecular Formula: C41H48O17

Natural Isotopic Abundance Mass: 812.80962

Mono-Isotopic Molecular Masses:

  • C12N14: 812.2891501165
  • C13N14: 853.4266984663
  • C12N15: 812.2891501165
  • C13N15: 853.4266984663

InChI string: InChI=1S/C41H48O17/c1-20(42)52-19-35(38(55-21(2)43)26-15-31(48-7)40(57-23(4)45)32(16-26)49-8)58-41-33(50-9)13-25(14-34(41)51-10)37-28-18-53-36(27(28)17-54-37)24-11-29(46-5)39(56-22(3)44)30(12-24)47-6/h11-16,27-28,35-38H,17-19H2,1-10H3/t27-,28-,35+,36-,37-,38+/m1/s1

USDA_NMR_database: 199

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,