Lignin_cw_compound_1011

Lignin_cw_compound_1011 bmse010265 - Data

Lignin_cw_compound_1011 synonyms

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

Wikipedia:

Graphical representations:

lignin_cw_compound_1011

View large 3D structure

Molecular Formula: C30H30O10

Natural Isotopic Abundance Mass: 550.5532

Mono-Isotopic Molecular Masses:

  • C12N14: 550.183897184
  • C13N14: 580.284542318
  • C12N15: 550.183897184
  • C13N15: 580.284542318

InChI string: InChI=1S/C30H30O10/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/h5-17,28,30,34H,18H2,1-4H3/b16-11+/t28-,30+/m1/s1

USDA_NMR_database: 1011

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)