Lignin_cw_compound_2066

Lignin_cw_compound_2066 bmse010319 - Data

Lignin_cw_compound_2066 synonyms

2-(4-Acetoxy-3,5-dimethoxybenzoyl)-2-(2-methoxyphenoxy)ethyl 4-acetoxycinnamate

Wikipedia:

Graphical representations:

lignin_cw_compound_2066

View large 3D structure

Molecular Formula: C31H30O11

Natural Isotopic Abundance Mass: 578.5633

Mono-Isotopic Molecular Masses:

  • C12N14: 578.1788118061
  • C13N14: 609.2828117779
  • C12N15: 578.1788118061
  • C13N15: 609.2828117779

InChI string: InChI=1S/C31H30O11/c1-19(32)40-23-13-10-21(11-14-23)12-15-29(34)39-18-28(42-25-9-7-6-8-24(25)36-3)30(35)22-16-26(37-4)31(41-20(2)33)27(17-22)38-5/h6-17,28H,18H2,1-5H3/b15-12+/t28-/m1/s1

USDA_NMR_database: 2066

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)