Lignin_cw_compound_3005

Lignin_cw_compound_3005 bmse010334 - Data

Lignin_cw_compound_3005 synonyms

Acetic acid3-acetoxy-2,3-bis-(4-acetoxy-3-methoxyphenyl)propyl ester

Wikipedia:

Graphical representations:

lignin_cw_compound_3005

View large 3D structure

Molecular Formula: C25H28O10

Natural Isotopic Abundance Mass: 488.48382

Mono-Isotopic Molecular Masses:

  • C12N14: 488.1682471198
  • C13N14: 513.2521180648
  • C12N15: 488.1682471198
  • C13N15: 513.2521180648

InChI string: InChI=1S/C25H28O10/c1-14(26)32-13-20(18-7-9-21(33-15(2)27)23(11-18)30-5)25(35-17(4)29)19-8-10-22(34-16(3)28)24(12-19)31-6/h7-12,20,25H,13H2,1-6H3/t20-,25+/m1/s1

USDA_NMR_database: 3005

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)