Lignin_cw_compound_3020

Lignin_cw_compound_3020 bmse010345 - Data

Lignin_cw_compound_3020 synonyms

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

Wikipedia:

Graphical representations:

lignin_cw_compound_3020

View large 3D structure

Molecular Formula: C31H32O9

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

USDA_NMR_database: 3020

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)