Lignin_cw_compound_76

Lignin_cw_compound_76 bmse010237 - Data

Lignin_cw_compound_76 synonyms

3-(4-Acetoxy-3-methoxyphenyl) acrylic acid 3-acetoxy- 3-(4- acetoxy-3-methoxyphenyl)-2-(2-methoxyphenoxy) propyl ester

Wikipedia:

Graphical representations:

lignin_cw_compound_76

View large 3D structure

Molecular Formula: C33H34O12

Natural Isotopic Abundance Mass: 622.61586

Mono-Isotopic Molecular Masses:

  • C12N14: 622.2050265566
  • C13N14: 655.315736204
  • C12N15: 622.2050265566
  • C13N15: 655.315736204

InChI string: InChI=1S/C33H34O12/c1-20(34)42-27-14-11-23(17-29(27)39-5)12-16-32(37)41-19-31(45-26-10-8-7-9-25(26)38-4)33(44-22(3)36)24-13-15-28(43-21(2)35)30(18-24)40-6/h7-18,31,33H,19H2,1-6H3/b16-12+/t31-,33+/m1/s1

USDA_NMR_database: 76

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)