Lignin_cw_compound_2023

Lignin_cw_compound_2023 bmse010466 - Data

Lignin_cw_compound_2023 synonyms

Guaiacylglycerol-A-dehydrodiconiferyl-bis-ether peracetate diastereomeric mixture

Wikipedia:

Graphical representations:

lignin_cw_compound_2023

View large 3D structure

Molecular Formula: C49H52O17

Natural Isotopic Abundance Mass: 912.92698

Mono-Isotopic Molecular Masses:

  • C12N14: 912.3204502449
  • C13N14: 961.4848372971
  • C12N15: 912.3204502449
  • C13N15: 961.4848372971

InChI string: InChI=1/C50H54O17/c1-29(51)60-20-10-12-34-14-17-41(43(23-34)56-6)65-47(28-63-32(4)54)49(37-16-18-40(64-33(5)55)44(26-37)57-7)66-42-19-15-36(25-45(42)58-8)48-39(27-62-31(3)53)38-22-35(13-11-21-61-30(2)52)24-46(59-9)50(38)67-48/h10-19,22-26,39,47-49H,20-21,27-28H2,1-9H3/b12-10+,13-11+/t39-,47-,48+,49+/m0/s1

USDA_NMR_database: 2023

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)