Lignin_cw_compound_2011

Lignin_cw_compound_2011 bmse010292 - Data

Lignin_cw_compound_2011 synonyms

Guaiacylglycerol-B-coniferyl ether peracetate

Wikipedia:

Graphical representations:

lignin_cw_compound_2011

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: 2011

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)