Lignin_cw_compound_2067

Lignin_cw_compound_2067 bmse010320 - Data

Lignin_cw_compound_2067 synonyms

1(4-acetoxy-3,5-dimethoxyphenyl)-3-hydroxy-2-(2-methoxyphenoxy)propanone

Wikipedia:

Graphical representations:

lignin_cw_compound_2067

View large 3D structure

Molecular Formula: C20H22O8

Natural Isotopic Abundance Mass: 390.38388

Mono-Isotopic Molecular Masses:

  • C12N14: 390.131467683
  • C13N14: 410.198564439
  • C12N15: 390.131467683
  • C13N15: 410.198564439

InChI string: InChI=1S/C20H22O8/c1-12(22)27-20-16(25-3)9-13(10-17(20)26-4)19(23)18(11-21)28-15-8-6-5-7-14(15)24-2/h5-10,18,21H,11H2,1-4H3/t18-/m0/s1

USDA_NMR_database: 2067

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)