Lignin_cw_compound_3018

Lignin_cw_compound_3018 bmse010343 - Data

Lignin_cw_compound_3018 synonyms

Acetic acid 8-(4-acetoxy-3-methoxyphenyl)-6,7-bis-acetoxy methyl-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl ester

Wikipedia:

Graphical representations:

lignin_cw_compound_3018

View large 3D structure

Molecular Formula: C28H32O10

Natural Isotopic Abundance Mass: 528.54768

Mono-Isotopic Molecular Masses:

  • C12N14: 528.1995472482
  • C13N14: 556.2934827066
  • C12N15: 528.1995472482
  • C13N15: 556.2934827066

InChI string: InChI=1S/C28H32O10/c1-15(29)35-13-21-9-20-11-26(34-6)27(38-18(4)32)12-22(20)28(23(21)14-36-16(2)30)19-7-8-24(37-17(3)31)25(10-19)33-5/h7-8,10-12,21,23,28H,9,13-14H2,1-6H3/t21-,23-,28-/m1/s1

USDA_NMR_database: 3018

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)