Lignin_cw_compound_1009

Lignin_cw_compound_1009 bmse010263 - Data

Lignin_cw_compound_1009 synonyms

3-(4-Acetoxyphenyl) acrylic acid 3-(4-acetoxy-3- methoxyphenyl)-2-(2-methoxyphenoxy)-3-oxopropyl ester

Wikipedia:

Graphical representations:

lignin_cw_compound_1009

View large 3D structure

Molecular Formula: C30H28O10

Natural Isotopic Abundance Mass: 548.53732

Mono-Isotopic Molecular Masses:

  • C12N14: 548.1682471198
  • C13N14: 578.2688922538
  • C12N15: 548.1682471198
  • C13N15: 578.2688922538

InChI string: InChI=1S/C30H28O10/c1-19(31)38-23-13-9-21(10-14-23)11-16-29(33)37-18-28(40-25-8-6-5-7-24(25)35-3)30(34)22-12-15-26(39-20(2)32)27(17-22)36-4/h5-17,28H,18H2,1-4H3/b16-11+/t28-/m1/s1

USDA_NMR_database: 1009

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)