Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Pinoresinol Biphenyl Acetate

Pinoresinol Biphenyl Acetate synonyms

Pinoresinol biphenyl acetate


Graphical representations:

Pinoresinol biphenyl acetate image

View large 3D structure

Molecular Formula: C48 H50 O16

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

Canonical and Isomeric SMILES: SMILES_STRING

Pinoresinol biphenyl acetate

PubChem Substance (SID):   111677978
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 165
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: 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,