Lignin_cw_compound_1003

Lignin_cw_compound_1003 bmse010036 - Data

Lignin_cw_compound_1003 synonyms

3-(4-Hydroxy-3-methoxyphenyl)acrylicacid3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propyl ester

Wikipedia:

Graphical representations:

lignin_cw_compound_1003

View large 3D structure

Molecular Formula: C27H28O9

Natural Isotopic Abundance Mass: 496.50582

Mono-Isotopic Molecular Masses:

  • C12N14: 496.1733324977
  • C13N14: 523.2639131183
  • C12N15: 496.1733324977
  • C13N15: 523.2639131183

InChI string: InChI=1S/C27H28O9/c1-32-21-6-4-5-7-22(21)35-25(16-28)27(18-10-12-20(30)24(15-18)34-3)36-26(31)13-9-17-8-11-19(29)23(14-17)33-2/h4-15,25,27-30H,16H2,1-3H3/b13-9+/t25-,27-/m0/s1

USDA_NMR_database: 1003

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)