Lignin_cw_compound_2005

Lignin_cw_compound_2005 bmse010288 - Data

Lignin_cw_compound_2005 synonyms

Acetic acid 4-[3-acetoxymethyl-5-(3-acetoxypropenyl)- 7-methoxy-2,3-dihydrobenzofuran-2-yl]-2-methoxyphenyl ester

Wikipedia:

Graphical representations:

lignin_cw_compound_2005

View large 3D structure

Molecular Formula: C26H28O9

Natural Isotopic Abundance Mass: 484.49512

Mono-Isotopic Molecular Masses:

  • C12N14: 484.1733324977
  • C13N14: 510.2605582805
  • C12N15: 484.1733324977
  • C13N15: 510.2605582805

InChI string: InChI=1S/C26H28O9/c1-15(27)32-10-6-7-18-11-20-21(14-33-16(2)28)25(35-26(20)24(12-18)31-5)19-8-9-22(34-17(3)29)23(13-19)30-4/h6-9,11-13,21,25H,10,14H2,1-5H3/b7-6+/t21-,25+/m0/s1

USDA_NMR_database: 2005

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)