Lignin_cw_compound_299

Lignin_cw_compound_299 bmse010454 - Data

Lignin_cw_compound_299 synonyms

beta-O-4, 5-O-4 trimer

Wikipedia:

Graphical representations:

lignin_cw_compound_299

View large 3D structure

Molecular Formula: C38H46O13

Natural Isotopic Abundance Mass: 710.76404

Mono-Isotopic Molecular Masses:

  • C12N14: 710.2938415639
  • C13N14: 748.4213254003
  • C12N15: 710.2938415639
  • C13N15: 748.4213254003

InChI string: InChI=1S/C38H46O13/c1-10-12-26-13-15-31(32(17-26)43-7)50-35-20-28(29(11-2)47-23(4)40)19-34(45-9)38(35)51-36(21-46-22(3)39)37(49-25(6)42)27-14-16-30(48-24(5)41)33(18-27)44-8/h13-20,29,36-37H,10-12,21H2,1-9H3

USDA_NMR_database: 299

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)