Lignin_cw_compound_2034

Lignin_cw_compound_2034 bmse010474 - Data

Lignin_cw_compound_2034 synonyms

Unnamed

Wikipedia:

Graphical representations:

lignin_cw_compound_2034

View large 3D structure

Molecular Formula: C21H20O8

Natural Isotopic Abundance Mass: 400.3787

Mono-Isotopic Molecular Masses:

  • C12N14: 400.1158176188
  • C13N14: 421.1862692126
  • C12N15: 400.1158176188
  • C13N15: 421.1862692126

InChI string: InChI=1S/C21H20O8/c1-26-16-9-11(4-6-14(16)22)8-13-18(21(25)28-3)19(29-20(13)24)12-5-7-15(23)17(10-12)27-2/h4-10,18-19,22-23H,1-3H3/b13-8-/t18-,19+/m1/s1

USDA_NMR_database: 2034

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)