Lignin_cw_compound_2042

Lignin_cw_compound_2042 bmse010307 - Data

Lignin_cw_compound_2042 synonyms

Unnamed

Wikipedia:

Graphical representations:

lignin_cw_compound_2042

View large 3D structure

Molecular Formula: C22H22O7

Natural Isotopic Abundance Mass: 398.40588

Mono-Isotopic Molecular Masses:

  • C12N14: 398.1365530609
  • C13N14: 420.2103594925
  • C12N15: 398.1365530609
  • C13N15: 420.2103594925

InChI string: InChI=1S/C22H22O7/c1-4-28-22(25)21(14-16-7-9-17(24)19(13-16)26-2)29-18-10-8-15(6-5-11-23)12-20(18)27-3/h5-14,24H,4H2,1-3H3/b6-5+,21-14-

USDA_NMR_database: 2042

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)