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_1016 image

View large 3D structure

Molecular Formula: C26 H26 O8

Natural Isotopic Abundance Mass: 466.47984

Mono-Isotopic Molecular Masses:

  • C12N14: 466.1627678114
  • C13N14: 492.2499935942
  • C12N15: 466.1627678114
  • C13N15: 492.2499935942

InChI String: InChI=1S/C26H26O8/c1-31-21-5-3-4-6-22(21)34-24(26(30)18-10-13-20(28)23(15-18)32-2)16-33-25(29)14-9-17-7-11-19(27)12-8-17/h3-15,24,26-28,30H,16H2,1-2H3/b14-9+/t24-,26+/m1/s1

Canonical and Isomeric SMILES: COC1=CC=CC=C1OC(COC(C=CC2=CC=C(C=C2)O)=O)C(C3=CC(=C(C=C3)O)OC)O

To be defined

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 1016
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,