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_1018 image

View large 3D structure

Molecular Formula: C27 H28 O9

Natural Isotopic Abundance Mass: 496.50582

Mono-Isotopic Molecular Masses:

  • C12N14: 496.1733324977
  • C13N14: 523.2639131183
  • C12N15: 496.1733324977
  • C13N15: 523.2639131183

InChI String: InChI=1/C27H28O9/c1-32-21-6-4-5-7-22(21)36-25(27(31)18-10-12-20(29)24(15-18)34-3)16-35-26(30)13-9-17-8-11-19(28)23(14-17)33-2/h4-15,25,27-29,31H,16H2,1-3H3/b13-9+

Canonical and Isomeric SMILES: COC1=CC=CC=C1OC(COC(C=CC2=CC(=C(C=C2)O)OC)=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 1018
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,