Lignin_cw_compound_289

Lignin_cw_compound_289 bmse010196 - Data

Lignin_cw_compound_289 synonyms

Unnamed

Wikipedia:

Graphical representations:

lignin_cw_compound_289

View large 3D structure

Molecular Formula: C40H48O14

Natural Isotopic Abundance Mass: 752.80072

Mono-Isotopic Molecular Masses:

  • C12N14: 752.3044062502
  • C13N14: 792.4385997622
  • C12N15: 752.3044062502
  • C13N15: 792.4385997622

InChI string: InChI=1S/C40H48O14/c1-12-31(49-21(4)41)26-15-29(38(52-24(7)44)34(17-26)46-9)30-16-27(32(13-2)50-22(5)42)18-35(47-10)39(30)54-37-20-28(33(14-3)51-23(6)43)19-36(48-11)40(37)53-25(8)45/h15-20,31-33H,12-14H2,1-11H3/t31-,32-,33+/m1/s1

USDA_NMR_database: 289

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)