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_3024 image

View large 3D structure

Molecular Formula: C34 H36 O11

Natural Isotopic Abundance Mass: 620.64304

Mono-Isotopic Molecular Masses:

  • C12N14: 620.2257619987
  • C13N14: 654.3398264839
  • C12N15: 620.2257619987
  • C13N15: 654.3398264839

InChI String: InChI=1S/C34H36O11/c1-22(35)43-21-31(45-28-15-9-24(19-29(28)39-3)11-18-33(37)42-6)34(25-12-16-27(38-2)30(20-25)40-4)44-26-13-7-23(8-14-26)10-17-32(36)41-5/h7-20,31,34H,21H2,1-6H3/b17-10+,18-11+/t31-,34+/m0/s1

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

3-(4-{3-carboxyoxy-1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-(2-methoxycarbonylvinyl)phenoxy]propoxy}phenyl)acrylic acid methyl ester

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 3024
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,