Lignin_cw_compound_2045

Lignin_cw_compound_2045 bmse010478 - Data

Lignin_cw_compound_2045 synonyms

Unnamed

Wikipedia:

Graphical representations:

lignin_cw_compound_2045

View large 3D structure

Molecular Formula: C28H36O10

Natural Isotopic Abundance Mass: 532.57944

Mono-Isotopic Molecular Masses:

  • C12N14: 532.2308473766
  • C13N14: 560.324782835
  • C12N15: 532.2308473766
  • C13N15: 560.324782835

InChI string: InChI=1/C28H36O10/c1-6-33-18(3)37-21-12-10-20(17-24(21)32-5)26(29)27(28(30)34-7-2)38-22-11-8-19(16-23(22)31-4)9-13-25-35-14-15-36-25/h8-13,16-18,25-27,29H,6-7,14-15H2,1-5H3/b13-9+

USDA_NMR_database: 2045

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)