BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules 		Member of WWPDB

Lignin_cw_compound_3023

Lignin_cw_compound_3023 bmse010348 - Data

Lignin_cw_compound_3023 synonyms

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

Wikipedia:

Graphical representations:

lignin_cw_compound_3023

View large 3D structure

Molecular Formula: C32H34O10

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

USDA_NMR_database: 3023

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (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, https://www.nature.com/articles/sdata201773)