Lignin_cw_compound_2060

Lignin_cw_compound_2060 bmse010488 - Data

Lignin_cw_compound_2060 synonyms

Unnamed

Wikipedia:

Graphical representations:

lignin_cw_compound_2060

View large 3D structure

Molecular Formula: C39H36O10

Natural Isotopic Abundance Mass: 664.69714

Mono-Isotopic Molecular Masses:

  • C12N14: 664.2308473766
  • C13N14: 703.3616860508
  • C12N15: 664.2308473766
  • C13N15: 703.3616860508

InChI string: InChI=1S/C39H36O10/c1-44-33-19-13-28(23-34(33)45-2)37-32(24-48-36(43)21-11-26-8-16-30(41)17-9-26)31-18-12-27(38(46-3)39(31)49-37)5-4-22-47-35(42)20-10-25-6-14-29(40)15-7-25/h4-21,23,32,37,40-41H,22,24H2,1-3H3/b5-4+,20-10+,21-11+/t32-,37+/m1/s1

USDA_NMR_database: 2060

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)