Lignin_cw_compound_2068

Lignin_cw_compound_2068 bmse010321 - Data

Lignin_cw_compound_2068 synonyms

Unnamed

Wikipedia:

Graphical representations:

lignin_cw_compound_2068

View large 3D structure

Molecular Formula: C31H32O11

Natural Isotopic Abundance Mass: 580.57918

Mono-Isotopic Molecular Masses:

  • C12N14: 580.1944618703
  • C13N14: 611.2984618421
  • C12N15: 580.1944618703
  • C13N15: 611.2984618421

InChI string: InChI=1S/C31H32O11/c1-19(32)40-23-13-10-21(11-14-23)12-15-29(34)39-18-28(42-25-9-7-6-8-24(25)36-3)30(35)22-16-26(37-4)31(41-20(2)33)27(17-22)38-5/h6-17,28,30,35H,18H2,1-5H3/b15-12+/t28-,30+/m1/s1

USDA_NMR_database: 2068

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)