Lignin_cw_compound_3002

Lignin_cw_compound_3002 bmse010331 - Data

Lignin_cw_compound_3002 synonyms

Unnamed

Wikipedia:

Graphical representations:

lignin_cw_compound_3002

View large 3D structure

Molecular Formula: C22H22O10

Natural Isotopic Abundance Mass: 446.40408

Mono-Isotopic Molecular Masses:

  • C12N14: 446.1212969272
  • C13N14: 468.1951033588
  • C12N15: 446.1212969272
  • C13N15: 468.1951033588

InChI string: InChI=1S/C22H22O10/c1-27-11-5-9(6-12(28-2)17(11)23)19-15-16(22(26)31-19)20(32-21(15)25)10-7-13(29-3)18(24)14(8-10)30-4/h5-8,15-16,19-20,23-24H,1-4H3/t15-,16-,19-,20+/m0/s1

USDA_NMR_database: 3002

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)