Lignin_cw_compound_3009

Lignin_cw_compound_3009 bmse010498 - Data

Lignin_cw_compound_3009 synonyms

Unnamed

Wikipedia:

Graphical representations:

lignin_cw_compound_3009

View large 3D structure

Molecular Formula: C46H50O18

Natural Isotopic Abundance Mass: 890.8784

Mono-Isotopic Molecular Masses:

  • C12N14: 890.2997148028
  • C13N14: 936.4540373416
  • C12N15: 890.2997148028
  • C13N15: 936.4540373416

InChI string: InChI=1S/C46H50O18/c1-25(47)57-23-41(63-37-17-13-11-15-35(37)53-7)43(59-27(3)49)31-19-33(45(61-29(5)51)39(21-31)55-9)34-20-32(22-40(56-10)46(34)62-30(6)52)44(60-28(4)50)42(24-58-26(2)48)64-38-18-14-12-16-36(38)54-8/h11-22,41-44H,23-24H2,1-10H3/t41-,42-,43-,44-/m1/s1

USDA_NMR_database: 3009

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)