Lignin_cw_compound_2038

Lignin_cw_compound_2038 bmse010304 - Data

Lignin_cw_compound_2038 synonyms

4-0-5-coupled dehydrodivanillin; 3-{3-[4-(2-carboxyvinyl)-2-methoxy-phenoxy]-4-hydroxy-5-methoxy-phenyl} acrylic acid

Wikipedia:

Graphical representations:

lignin_cw_compound_2038

View large 3D structure

Molecular Formula: C16H14O6

Natural Isotopic Abundance Mass: 302.27876

Mono-Isotopic Molecular Masses:

  • C12N14: 302.079038182
  • C13N14: 318.1327155868
  • C12N15: 302.079038182
  • C13N15: 318.1327155868

InChI string: InChI=1S/C16H14O6/c1-20-13-5-10(8-17)3-4-12(13)22-15-7-11(9-18)6-14(21-2)16(15)19/h3-9,19H,1-2H3

USDA_NMR_database: 2038

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)