Lignin_cw_compound_2079

Lignin_cw_compound_2079 bmse010327 - Data

Lignin_cw_compound_2079 synonyms

Unnamed

Wikipedia:

Graphical representations:

lignin_cw_compound_2079

View large 3D structure

Molecular Formula: C32H34O12

Natural Isotopic Abundance Mass: 610.60516

Mono-Isotopic Molecular Masses:

  • C12N14: 610.2050265566
  • C13N14: 642.3123813662
  • C12N15: 610.2050265566
  • C13N15: 642.3123813662

InChI string: InChI=1S/C32H34O12/c1-19(33)42-23-13-10-21(11-14-23)12-15-29(35)41-18-28(44-31-24(37-3)8-7-9-25(31)38-4)30(36)22-16-26(39-5)32(43-20(2)34)27(17-22)40-6/h7-17,28,30,36H,18H2,1-6H3/b15-12+/t28-,30-/m1/s1

USDA_NMR_database: 2079

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)