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: C33H34O10

Natural Isotopic Abundance Mass: 590.61706

Mono-Isotopic Molecular Masses:

  • C12N14: 590.2151973124
  • C13N14: 623.3259069598
  • C12N15: 590.2151973124
  • C13N15: 623.3259069598

InChI string: InChI=1S/C33H34O10/c1-22(34)41-21-30(42-26-13-6-23(7-14-26)10-18-31(35)39-4)33(25-12-17-28(37-2)29(20-25)38-3)43-27-15-8-24(9-16-27)11-19-32(36)40-5/h6-20,30,33H,21H2,1-5H3/b18-10+,19-11+/t30-,33-/m1/s1

USDA_NMR_database: 3021

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,