Lignin_cw_compound_2012

Lignin_cw_compound_2012 bmse010293 - Data

Lignin_cw_compound_2012 synonyms

Guaiacyl glycerol-B-coniferyl ether peracetate; Acetic acid 4-{1,3-diacetoxy-2-[4-(3-acetoxypropenyl)-2-methoxyphenoxy] propyl}-2-methoxyphenyl ester

Wikipedia:

Graphical representations:

lignin_cw_compound_2012

View large 3D structure

Molecular Formula: C28H32O11

Natural Isotopic Abundance Mass: 544.54708

Mono-Isotopic Molecular Masses:

  • C12N14: 544.1944618703
  • C13N14: 572.2883973287
  • C12N15: 544.1944618703
  • C13N15: 572.2883973287

InChI string: InChI=1S/C28H32O11/c1-17(29)35-13-7-8-21-9-11-24(25(14-21)33-5)39-27(16-36-18(2)30)28(38-20(4)32)22-10-12-23(37-19(3)31)26(15-22)34-6/h7-12,14-15,27-28H,13,16H2,1-6H3/b8-7+/t27-,28-/m0/s1

USDA_NMR_database: 2012

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)