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_3023 image

View large 3D structure

Molecular Formula: C32 H34 O10

Natural Isotopic Abundance Mass: 578.60636

Mono-Isotopic Molecular Masses:

  • C12N14: 578.2151973124
  • C13N14: 610.322552122
  • C12N15: 578.2151973124
  • C13N15: 610.322552122

InChI String: InChI=1S/C32H34O10/c1-36-25-15-11-23(19-28(25)38-3)32(41-24-12-6-21(7-13-24)9-16-30(34)39-4)29(20-33)42-26-14-8-22(18-27(26)37-2)10-17-31(35)40-5/h6-19,29,32-33H,20H2,1-5H3/b16-9+,17-10+/t29-,32+/m0/s1

Canonical and Isomeric SMILES: COC1=C(C=CC(=C1)C(C(CO)OC2=C(C=C(C=C2)C=CC(=O)OC)OC)OC3=CC=C(C=C3)C=CC(OC)=O)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 3023
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,