Lignin_cw_compound_213

Lignin_cw_compound_213 bmse010140 - Data

Lignin_cw_compound_213 synonyms

Syringylgycerol-B-vanillyl alcohol ether tetra-acetate; 1-(4-acetoxy-3,5-dimethoxyphenyl)-1,3-diacetoxy-2-[4-(1-acetoxymethyl)-2-methoxyphenoxy]

Wikipedia:

Graphical representations:

lignin_cw_compound_213

View large 3D structure

Molecular Formula: C27H32O12

Natural Isotopic Abundance Mass: 548.53578

Mono-Isotopic Molecular Masses:

  • C12N14: 548.1893764924
  • C13N14: 575.279957113
  • C12N15: 548.1893764924
  • C13N15: 575.279957113

InChI string: InChI=1S/C27H32O12/c1-15(28)35-13-19-8-9-21(22(10-19)32-5)39-25(14-36-16(2)29)26(37-17(3)30)20-11-23(33-6)27(38-18(4)31)24(12-20)34-7/h8-12,25-26H,13-14H2,1-7H3/t25-,26-/m0/s1

USDA_NMR_database: 213

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)