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_2024 image

View large 3D structure

Molecular Formula: C48 H52 O16

Natural Isotopic Abundance Mass: 884.91688

Mono-Isotopic Molecular Masses:

  • C12N14: 884.3255356228
  • C13N14: 932.4865678372
  • C12N15: 884.3255356228
  • C13N15: 932.4865678372

InChI String: InChI=1/C49H54O16/c1-29(50)59-20-10-12-33-14-17-40(42(23-33)55-6)63-46(28-62-32(4)53)48(36-15-18-39(54-5)43(26-36)56-7)64-41-19-16-35(25-44(41)57-8)47-38(27-61-31(3)52)37-22-34(13-11-21-60-30(2)51)24-45(58-9)49(37)65-47/h10-19,22-26,38,46-48H,20-21,27-28H2,1-9H3/b12-10+,13-11+/t38-,46+,47+,48+/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)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

Veratrylglycerol-?-dehydrodiconiferyl-?-coniferyl-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 2024
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,