S-b-S-b-SA (acetate)

S-b-S-b-SA (acetate) bmse010120 - Data

Lignin_cw_compound_193 synonyms

dimethoxy phenyl acetate trimer

Wikipedia:

Graphical representations:

lignin_cw_compound_193

View large 3D structure

Molecular Formula: C45H54O20

Natural Isotopic Abundance Mass: 914.89826

Mono-Isotopic Molecular Masses:

  • C12N14: 914.3208441754
  • C13N14: 959.4718118764
  • C12N15: 914.3208441754
  • C13N15: 959.4718118764

InChI string: InChI=1S/C45H54O20/c1-24(46)58-15-13-14-30-16-33(52-7)44(34(17-30)53-8)64-39(22-59-25(2)47)42(62-28(5)50)32-20-37(56-11)45(38(21-32)57-12)65-40(23-60-26(3)48)41(61-27(4)49)31-18-35(54-9)43(63-29(6)51)36(19-31)55-10/h13-14,16-21,39-42H,15,22-23H2,1-12H3/b14-13+/t39-,40+,41+,42-/m0/s1

USDA_NMR_database: 193

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)