Lignin_cw_compound_3003

Lignin_cw_compound_3003 bmse010332 - Data

Lignin_cw_compound_3003 synonyms

4-O-5 dehydrodiferulic acid

Wikipedia:

Graphical representations:

lignin_cw_compound_3003

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/c1-26-15-9-12(4-7-18(21)22)3-6-14(15)28-17-11-13(5-8-19(23)24)10-16(27-2)20(17)25/h3-11,25H,1-2H3,(H,21,22)(H,23,24)/b7-4+,8-5+

USDA_NMR_database: 3003

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)