Lignin_cw_compound_3016

Lignin_cw_compound_3016 bmse010341 - Data

Lignin_cw_compound_3016 synonyms

Acetic acid 4-(4-acetoxy-3-methoxyphenyl)-7-methoxy- 1-oxo-1,3,3a,4,9,9a-hexahydroanphtho[2,3-c]furan-6-yl ester

Wikipedia:

Graphical representations:

lignin_cw_compound_3016

View large 3D structure

Molecular Formula: C24H24O8

Natural Isotopic Abundance Mass: 440.44256

Mono-Isotopic Molecular Masses:

  • C12N14: 440.1471177472
  • C13N14: 464.2276338544
  • C12N15: 440.1471177472
  • C13N15: 464.2276338544

InChI string: InChI=1S/C24H24O8/c1-12(25)31-19-6-5-14(8-20(19)28-3)23-16-10-22(32-13(2)26)21(29-4)9-15(16)7-17-18(23)11-30-24(17)27/h5-6,8-10,17-18,23H,7,11H2,1-4H3/t17-,18-,23-/m0/s1

USDA_NMR_database: 3016

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)