Lignin_cw_compound_2017

Lignin_cw_compound_2017 bmse010463 - Data

Lignin_cw_compound_2017 synonyms

Veratryglycerol-alpha-dehydrodiconifyl-beta-con.ether

Wikipedia:

Graphical representations:

lignin_cw_compound_2017

View large 3D structure

Molecular Formula: C40H44O12

Natural Isotopic Abundance Mass: 716.77016

Mono-Isotopic Molecular Masses:

  • C12N14: 716.2832768776
  • C13N14: 756.4174703896
  • C12N15: 716.2832768776
  • C13N15: 756.4174703896

InChI string: InChI=1/C41H46O12/c1-46-31-14-11-28(22-35(31)48-3)40(38(24-45)51-32-13-10-25(8-6-16-42)19-34(32)47-2)52-33-15-12-27(21-36(33)49-4)39-30(23-44)29-18-26(9-7-17-43)20-37(50-5)41(29)53-39/h6-15,18-22,30,38-40,42-45H,16-17,23-24H2,1-5H3/b8-6+,9-7+/t30-,38-,39+,40+/m0/s1

USDA_NMR_database: 2017

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)