Biological Magnetic Resonance Data Bank

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

Pinoresinol Biphenyl Acetate

Pinoresinol_biphenyl_acetate synonyms


Graphical representations:


View large 3D structure

Molecular Formula: C48H50O16

Natural Isotopic Abundance Mass: 882.901

Mono-Isotopic Molecular Masses:

  • C12N14: 882.3098855586
  • C13N14: 930.470917773
  • C12N15: 882.3098855586
  • C13N15: 930.470917773

InChI string: InChI=1S/C48H50O16/c1-23(49)61-37-11-9-27(15-39(37)53-5)43-33-19-59-45(35(33)21-57-43)29-13-31(47(63-25(3)51)41(17-29)55-7)32-14-30(18-42(56-8)48(32)64-26(4)52)46-36-22-58-44(34(36)20-60-46)28-10-12-38(62-24(2)50)40(16-28)54-6/h9-18,33-36,43-46H,19-22H2,1-8H3/t33-,34-,35-,36-,43-,44+,45-,46+/m1/s1

USDA_NMR_database: 165

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,