Lignin_cw_compound_3024

Lignin_cw_compound_3024 bmse010502 - Data

Lignin_cw_compound_3024 synonyms

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

Wikipedia:

Graphical representations:

lignin_cw_compound_3024

View large 3D structure

Molecular Formula: C34H36O11

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

USDA_NMR_database: 3024

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)