Lignin_cw_compound_2061

Lignin_cw_compound_2061 bmse010489 - Data

Lignin_cw_compound_2061 synonyms

Unnamed

Wikipedia:

Graphical representations:

lignin_cw_compound_2061

View large 3D structure

Molecular Formula: C43H40O12

Natural Isotopic Abundance Mass: 748.7705

Mono-Isotopic Molecular Masses:

  • C12N14: 748.2519767492
  • C13N14: 791.3962347746
  • C12N15: 748.2519767492
  • C13N15: 791.3962347746

InChI string: InChI=1S/C43H40O12/c1-27(44)53-33-16-8-29(9-17-33)12-22-39(46)51-24-6-7-31-14-20-35-36(26-52-40(47)23-13-30-10-18-34(19-11-30)54-28(2)45)41(55-43(35)42(31)50-5)32-15-21-37(48-3)38(25-32)49-4/h6-23,25,36,41H,24,26H2,1-5H3/b7-6+,22-12+,23-13+/t36-,41+/m1/s1

USDA_NMR_database: 2061

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)