Lignin_cw_compound_2036

Lignin_cw_compound_2036 bmse010303 - Data

Lignin_cw_compound_2036 synonyms

B-B-coupled dehydrodiferulic acid; 7-hydroxy-6-methoxy-1-(4-hydroxy-3-methoxyphenyl)-trans-1,2-dihydronapthlalene-2,3-dicarboxylic acid

Wikipedia:

Graphical representations:

lignin_cw_compound_2036

View large 3D structure

Molecular Formula: C20H18O8

Natural Isotopic Abundance Mass: 386.35212

Mono-Isotopic Molecular Masses:

  • C12N14: 386.1001675546
  • C13N14: 406.1672643106
  • C12N15: 386.1001675546
  • C13N15: 406.1672643106

InChI string: InChI=1S/C20H18O8/c1-27-15-6-9(3-4-13(15)21)17-11-8-14(22)16(28-2)7-10(11)5-12(19(23)24)18(17)20(25)26/h3-8,17-18,21-22H,1-2H3,(H,23,24)(H,25,26)/t17-,18-/m0/s1

USDA_NMR_database: 2036

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)