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_3020 image

View large 3D structure

Molecular Formula: C31 H32 O9

Natural Isotopic Abundance Mass: 548.58038

Mono-Isotopic Molecular Masses:

  • C12N14: 548.2046326261
  • C13N14: 579.3086325979
  • C12N15: 548.2046326261
  • C13N15: 579.3086325979

InChI String: InChI=1S/C31H32O9/c1-35-26-16-11-23(19-27(26)36-2)31(40-25-14-7-22(8-15-25)10-18-30(34)38-4)28(20-32)39-24-12-5-21(6-13-24)9-17-29(33)37-3/h5-19,28,31-32H,20H2,1-4H3/b17-9+,18-10+/t28-,31-/m1/s1

Canonical and Isomeric SMILES: COC1=C(C=C(C=C1)C(C(CO)OC2=CC=C(C=C2)C=CC(=O)OC)OC3=CC=C(C=C3)C=CC(=O)OC)OC

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 3020
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,