Lignin_cw_compound_2050

Lignin_cw_compound_2050 bmse010310 - Data

Lignin_cw_compound_2050 synonyms

Unnamed

Wikipedia:

Graphical representations:

lignin_cw_compound_2050

View large 3D structure

Molecular Formula: C24H28O8

Natural Isotopic Abundance Mass: 444.47432

Mono-Isotopic Molecular Masses:

  • C12N14: 444.1784178756
  • C13N14: 468.2589339828
  • C12N15: 444.1784178756
  • C13N15: 468.2589339828

InChI string: InChI=1S/C24H28O8/c1-5-31-21(27)12-16-14-11-20(30-4)18(26)10-15(14)22(23(16)24(28)32-6-2)13-7-8-17(25)19(9-13)29-3/h7-11,16,22-23,25-26H,5-6,12H2,1-4H3/t16-,22+,23+/m0/s1

USDA_NMR_database: 2050

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)