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

Pinoresinol Biphenyl synonyms

Pinoresinol biphenyl


Graphical representations:

Pinoresinol biphenyl image

View large 3D structure

Molecular Formula: C40 H42 O12

Natural Isotopic Abundance Mass: 714.75428

Mono-Isotopic Molecular Masses:

  • C12N14: 714.2676268134
  • C13N14: 754.4018203254
  • C12N15: 714.2676268134
  • C13N15: 754.4018203254

InChI String: InChI=1S/C40H42O12/c1-45-31-11-19(5-7-29(31)41)37-25-15-51-39(27(25)17-49-37)21-9-23(35(43)33(13-21)47-3)24-10-22(14-34(48-4)36(24)44)40-28-18-50-38(26(28)16-52-40)20-6-8-30(42)32(12-20)46-2/h5-14,25-28,37-44H,15-18H2,1-4H3/t25-,26-,27-,28-,37-,38+,39-,40+/m1/s1

Canonical and Isomeric SMILES: SMILES_STRING

Pinoresinol biphenyl

PubChem Substance (SID):   111677977
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 164
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,