Lignin_cw_compound_3060

Lignin_cw_compound_3060 bmse010515 - Data

Lignin_cw_compound_3060 synonyms

Unnamed

Wikipedia:

Graphical representations:

lignin_cw_compound_3060

View large 3D structure

Molecular Formula: C22H22O8

Natural Isotopic Abundance Mass: 414.40528

Mono-Isotopic Molecular Masses:

  • C12N14: 414.131467683
  • C13N14: 436.2052741146
  • C12N15: 414.131467683
  • C13N15: 436.2052741146

InChI string: InChI=1S/C22H22O8/c1-27-17-7-13(8-18(28-2)21(17)25)5-15(11-23)16(12-24)6-14-9-19(29-3)22(26)20(10-14)30-4/h5-12,25-26H,1-4H3/b15-5+,16-6+

USDA_NMR_database: 3060

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)