Biological Magnetic Resonance Data Bank

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


S_a_S_b_S synonyms


Graphical representations:


View large 3D structure

Molecular Formula: C33H40O12

Natural Isotopic Abundance Mass: 628.6635

Mono-Isotopic Molecular Masses:

  • C12N14: 628.2519767492
  • C13N14: 661.3626863966
  • C12N15: 628.2519767492
  • C13N15: 661.3626863966

InChI string: InChI=1S/C33H40O12/c1-18-11-23(36-5)32(24(12-18)37-6)44-29(17-42-20(3)34)30(45-33-25(38-7)13-19(2)14-26(33)39-8)22-15-27(40-9)31(43-21(4)35)28(16-22)41-10/h11-16,29-30H,17H2,1-10H3/t29-,30+/m0/s1

USDA_NMR_database: 266

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,