Lignin_cw_compound_1029

Lignin_cw_compound_1029 bmse010283 - Data

Lignin_cw_compound_1029 synonyms

Acetic acid 3-acetoxy-3-(4-hydroxy-3-methoxyphenyl) -2-(2-methoxyphenoxy) propyl ester

Wikipedia:

Graphical representations:

lignin_cw_compound_1029

View large 3D structure

Molecular Formula: C21H24O8

Natural Isotopic Abundance Mass: 404.41046

Mono-Isotopic Molecular Masses:

  • C12N14: 404.1471177472
  • C13N14: 425.217569341
  • C12N15: 404.1471177472
  • C13N15: 425.217569341

InChI string: InChI=1S/C21H24O8/c1-13(22)27-12-20(29-18-8-6-5-7-17(18)25-3)21(28-14(2)23)15-9-10-16(24)19(11-15)26-4/h5-11,20-21,24H,12H2,1-4H3/t20-,21-/m0/s1

USDA_NMR_database: 1029

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)