Lignin_cw_compound_3001

Lignin_cw_compound_3001 bmse010330 - Data

Lignin_cw_compound_3001 synonyms

4-O-5 dehydrodiethylferulate; 3-{3-[4-(2-ethoxycarbonyl-vinyl)-2-methoxy-phenoxy]-4-hydroxy-5-methoxy-phenyl}acrylic acid ethyl ester

Wikipedia:

Graphical representations:

lignin_cw_compound_3001

View large 3D structure

Molecular Formula: C24H26O8

Natural Isotopic Abundance Mass: 442.45844

Mono-Isotopic Molecular Masses:

  • C12N14: 442.1627678114
  • C13N14: 466.2432839186
  • C12N15: 442.1627678114
  • C13N15: 466.2432839186

InChI string: InChI=1S/C24H26O8/c1-5-30-22(25)11-8-16-7-10-18(19(13-16)28-3)32-21-15-17(9-12-23(26)31-6-2)14-20(29-4)24(21)27/h7-15,27H,5-6H2,1-4H3/b11-8+,12-9+

USDA_NMR_database: 3001

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)