Lignin_cw_compound_2057

Lignin_cw_compound_2057 bmse010313 - Data

Lignin_cw_compound_2057 synonyms

5-5 Dehydrodiferulate diethyl ester

Wikipedia:

Graphical representations:

lignin_cw_compound_2057

View large 3D structure

Molecular Formula: C24H26O8

Natural Isotopic Abundance Mass: 442.45844

Mono-Isotopic Molecular Masses:

  • C12N14: 442.1627678114
  • C13N14: 466.2432839186
  • C12N15: 442.1627678114
  • C13N15: 466.2432839186

InChI string: InChI=1S/C24H26O8/c1-5-31-21(25)9-7-15-11-17(23(27)19(13-15)29-3)18-12-16(8-10-22(26)32-6-2)14-20(30-4)24(18)28/h7-14,27-28H,5-6H2,1-4H3/b9-7+,10-8+

USDA_NMR_database: 2057

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)