Lignin_cw_compound_2004

Lignin_cw_compound_2004 bmse010458 - Data

Lignin_cw_compound_2004 synonyms

4-[3-Hydroxymethyl-5-(3-hydroxypropenyl)-7-methoxy-2,3-dihydrobenzofuran-2-yl]-2-methoxyphenol

Wikipedia:

Graphical representations:

lignin_cw_compound_2004

View large 3D structure

Molecular Formula: C20H22O6

Natural Isotopic Abundance Mass: 358.38508

Mono-Isotopic Molecular Masses:

  • C12N14: 358.1416384388
  • C13N14: 378.2087351948
  • C12N15: 358.1416384388
  • C13N15: 378.2087351948

InChI string: InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+/t15-,19+/m0/s1

USDA_NMR_database: 2004

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)