Lignin_cw_compound_1014

Lignin_cw_compound_1014 bmse010268 - Data

Lignin_cw_compound_1014 synonyms

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

Wikipedia:

Graphical representations:

lignin_cw_compound_1014

View large 3D structure

Molecular Formula: C31H32O11

Natural Isotopic Abundance Mass: 580.57918

Mono-Isotopic Molecular Masses:

  • C12N14: 580.1944618703
  • C13N14: 611.2984618421
  • C12N15: 580.1944618703
  • C13N15: 611.2984618421

InChI string: InChI=1S/C31H32O11/c1-19(32)40-25-13-10-21(16-27(25)37-4)11-15-30(34)39-18-29(42-24-9-7-6-8-23(24)36-3)31(35)22-12-14-26(41-20(2)33)28(17-22)38-5/h6-17,29,31,35H,18H2,1-5H3/b15-11+/t29-,31+/m1/s1

USDA_NMR_database: 1014

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)