Biological Magnetic Resonance Data Bank

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


Graphical representations:

lignin_cw_compound_2025 image

View large 3D structure

Molecular Formula: C42 H48 O12

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

Canonical and Isomeric SMILES: C[C@@]45CO[C@@H](C1=CC(=C(C=C1)O[C@H](C2=CC(=C(C=C2)O)OC)[C@H](CO)OC3=C(C=C(C=CCO)C=C3)OC)OC)[C@]4(C)CO[C@H]5C6=CC(=C(C=C6)O)OC

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

PubChem Substance (SID):   n/a
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 2025
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,