Lignin_cw_compound_3029

Lignin_cw_compound_3029 bmse010504 - Data

Lignin_cw_compound_3029 synonyms

1-(4-benzyloxy-3-methoxyphenyl)-propane-1,3-diol

Wikipedia:

Graphical representations:

lignin_cw_compound_3029

View large 3D structure

Molecular Formula: C21H24O6

Natural Isotopic Abundance Mass: 372.41166

Mono-Isotopic Molecular Masses:

  • C12N14: 372.157288503
  • C13N14: 393.2277400968
  • C12N15: 372.157288503
  • C13N15: 393.2277400968

InChI string: InChI=1S/C21H24O6/c1-15(22)25-12-11-19(27-16(2)23)18-9-10-20(21(13-18)24-3)26-14-17-7-5-4-6-8-17/h4-10,13,19H,11-12,14H2,1-3H3/t19-/m0/s1

USDA_NMR_database: 3029

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)