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

View large 3D structure

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: InChI=1/C50H54O17/c1-29(51)60-20-10-12-34-14-17-41(43(23-34)56-6)65-47(28-63-32(4)54)49(37-16-18-40(64-33(5)55)44(26-37)57-7)66-42-19-15-36(25-45(42)58-8)48-39(27-62-31(3)53)38-22-35(13-11-21-61-30(2)52)24-46(59-9)50(38)67-48/h10-19,22-26,39,47-49H,20-21,27-28H2,1-9H3/b12-10+,13-11+/t39-,47-,48+,49+/m0/s1

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.

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,