Lignin_cw_compound_3010

Lignin_cw_compound_3010 bmse010337 - Data

Lignin_cw_compound_3010 synonyms

Acetic acid 3-acetoxy-3-(4-acetoxy-3-methoxyphenyl)- 2-[2-methoxy-4-(3-oxopropenyl)phenoxy]propyl ester

Wikipedia:

Graphical representations:

lignin_cw_compound_3010

View large 3D structure

Molecular Formula: C26H28O10

Natural Isotopic Abundance Mass: 500.49452

Mono-Isotopic Molecular Masses:

  • C12N14: 500.1682471198
  • C13N14: 526.2554729026
  • C12N15: 500.1682471198
  • C13N15: 526.2554729026

InChI string: InChI=1S/C26H28O10/c1-16(28)33-15-25(36-22-10-8-19(7-6-12-27)13-23(22)31-4)26(35-18(3)30)20-9-11-21(34-17(2)29)24(14-20)32-5/h6-14,25-26H,15H2,1-5H3/b7-6+/t25-,26-/m0/s1

USDA_NMR_database: 3010

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)