Lignin_cw_compound_29

Lignin_cw_compound_29 bmse010020 - Data

Lignin_cw_compound_29 synonyms

Veratrylglycerol-B-syringol ether triacetate; 1,3-diacetoxy-1-(3,4-dimethoxyphenyl)-2-(4-(1-acetoxyethyl)-2,6-dimethoxyphenoxy)propane

Wikipedia:

Graphical representations:

lignin_cw_compound_29

View large 3D structure

Molecular Formula: C27H34O11

Natural Isotopic Abundance Mass: 534.55226

Mono-Isotopic Molecular Masses:

  • C12N14: 534.2101119345
  • C13N14: 561.3006925551
  • C12N15: 534.2101119345
  • C13N15: 561.3006925551

InChI string: InChI=1S/C27H34O11/c1-15(36-17(3)29)20-12-23(33-7)27(24(13-20)34-8)38-25(14-35-16(2)28)26(37-18(4)30)19-9-10-21(31-5)22(11-19)32-6/h9-13,15,25-26H,14H2,1-8H3

USDA_NMR_database: 29

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)