Lignin_cw_compound_168

Lignin_cw_compound_168 bmse010519 - Data

Lignin_cw_compound_168 synonyms

1-(3,4-dimethoxyphenyl)-2-(4-carboxymethylphenoxy)propan-1,3-diol

Wikipedia:

Graphical representations:

lignin_cw_compound_168

View large 3D structure

Molecular Formula: C18H20O6

Natural Isotopic Abundance Mass: 332.3478

Mono-Isotopic Molecular Masses:

  • C12N14: 332.1259883746
  • C13N14: 350.186375455
  • C12N15: 332.1259883746
  • C13N15: 350.186375455

InChI string: InChI=1S/C18H20O6/c1-22-15-8-5-13(9-16(15)23-2)18(21)17(11-20)24-14-6-3-12(10-19)4-7-14/h3-10,17-18,20-21H,11H2,1-2H3/t17-,18-/m0/s1

USDA_NMR_database: 168

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)