Biological Magnetic Resonance Data Bank

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


H_b_S synonyms


Graphical representations:


View large 3D structure

Molecular Formula: C27H32O11

Natural Isotopic Abundance Mass: 532.53638

Mono-Isotopic Molecular Masses:

  • C12N14: 532.1944618703
  • C13N14: 559.2850424909
  • C12N15: 532.1944618703
  • C13N15: 559.2850424909

InChI string: InChI=1S/C27H32O11/c1-15(35-17(3)29)21-12-23(32-6)27(24(13-21)33-7)38-25(14-34-16(2)28)26(37-19(5)31)20-8-10-22(11-9-20)36-18(4)30/h8-13,15,25-26H,14H2,1-7H3/t15-,25-,26-/m1/s1

USDA_NMR_database: 225

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,