BMRB

Biological Magnetic Resonance Data Bank


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

Lignin_cw_compound_2025

Lignin_cw_compound_2025 bmse010468 - Data

Lignin_cw_compound_2025 synonyms

Guaiacylglycerol-A-pinoresinol-B-coniferyl-bis-ether diastereomeric mixture

Wikipedia:

Graphical representations:

lignin_cw_compound_2025

View large 3D structure

Molecular Formula: C42H48O12

Natural Isotopic Abundance Mass: 744.82332

Mono-Isotopic Molecular Masses:

  • C12N14: 744.314577006
  • C13N14: 786.4554801936
  • C12N15: 744.314577006
  • C13N15: 786.4554801936

InChI string: InChI=1/C42H48O12/c1-41-23-52-40(42(41,2)24-51-39(41)27-11-14-30(46)34(20-27)48-4)28-12-16-32(36(21-28)50-6)54-38(26-10-13-29(45)33(19-26)47-3)37(22-44)53-31-15-9-25(8-7-17-43)18-35(31)49-5/h7-16,18-21,37-40,43-46H,17,22-24H2,1-6H3/b8-7+/t37-,38+,39-,40-,41-,42-/m0/s1

USDA_NMR_database: 2025

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, https://www.nature.com/articles/sdata201773)