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_1004 image

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)35-25(16-28)27(18-10-12-20(30)24(15-18)34-3)36-26(31)13-9-17-8-11-19(29)23(14-17)33-2/h4-15,25,27-30H,16H2,1-3H3/b13-9+

Canonical and Isomeric SMILES: COC1=CC=CC=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)OC(C=CC3=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 1004
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.