Lignin_cw_compound_1002

Lignin_cw_compound_1002 bmse010035 - Data

Lignin_cw_compound_1002 synonyms

3-(4-Hydroxyphenyl)acrylicacid 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propyl ester

Wikipedia:

Graphical representations:

lignin_cw_compound_1002

View large 3D structure

Molecular Formula: C26H26O8

Natural Isotopic Abundance Mass: 466.47984

Mono-Isotopic Molecular Masses:

  • C12N14: 466.1627678114
  • C13N14: 492.2499935942
  • C12N15: 466.1627678114
  • C13N15: 492.2499935942

InChI string: InChI=1/C26H26O8/c1-31-21-5-3-4-6-22(21)33-24(16-27)26(18-10-13-20(29)23(15-18)32-2)34-25(30)14-9-17-7-11-19(28)12-8-17/h3-15,24,26-29H,16H2,1-2H3/b14-9+

USDA_NMR_database: 1002

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)