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-SA (acetate)

S_b_SA_acetate synonyms


Graphical representations:


View large 3D structure

Molecular Formula: C30H36O13

Natural Isotopic Abundance Mass: 604.59904

Mono-Isotopic Molecular Masses:

  • C12N14: 604.2155912429
  • C13N14: 634.3162363769
  • C12N15: 604.2155912429
  • C13N15: 634.3162363769

InChI string: InChI=1S/C30H36O13/c1-17(31)39-11-9-10-21-12-23(35-5)30(24(13-21)36-6)43-27(16-40-18(2)32)28(41-19(3)33)22-14-25(37-7)29(42-20(4)34)26(15-22)38-8/h9-10,12-15,27-28H,11,16H2,1-8H3/b10-9+/t27-,28-/m1/s1

USDA_NMR_database: 185

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,