Lignin_cw_compound_3022

Lignin_cw_compound_3022 bmse010347 - Data

Lignin_cw_compound_3022 synonyms

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

Wikipedia:

Graphical representations:

lignin_cw_compound_3022

View large 3D structure

Molecular Formula: C31H32O10

Natural Isotopic Abundance Mass: 564.57978

Mono-Isotopic Molecular Masses:

  • C12N14: 564.1995472482
  • C13N14: 595.30354722
  • C12N15: 564.1995472482
  • C13N15: 595.30354722

InChI string: InChI=1S/C31H32O10/c1-36-26-18-22(10-13-24(26)33)31(40-23-11-5-20(6-12-23)8-15-29(34)38-3)28(19-32)41-25-14-7-21(17-27(25)37-2)9-16-30(35)39-4/h5-18,28,31-33H,19H2,1-4H3/b15-8+,16-9+/t28-,31+/m0/s1

USDA_NMR_database: 3022

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)