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_2023 image

Molecular Formula: C49 H52 O17

Natural Isotopic Abundance Mass: 912.92698

Mono-Isotopic Molecular Masses:

  • C12N14: 912.3204502449
  • C13N14: 961.4848372971
  • C12N15: 912.3204502449
  • C13N15: 961.4848372971

InCHi String:

Canonical and Isomeric SMILES: CC(=O)OCC=CC1=CC(=C(C=C1)O[C@@H](COC(C)=O)[C@@H](C2=CC(=C(C=C2)OC(C)=O)OC)OC3=C(C=C(C=C3)[C@@H]5[C@@H](COC(C)=O)C4=C(C(=CC(=C4)C=CCOC(C)=O)OC)O5)OC)OC

Guaiacylglycerol-A-dehydrodiconiferyl-bis-ether peracetate 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 2023
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.