BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules 		Member of WWPDB

Lignin_cw_compound_214

Lignin_cw_compound_214 bmse010141 - Data

Lignin_cw_compound_214 synonyms

Guaiacylglycerol-B-guaiacyl ether acetate; 1-(4-acetoxy-3-methoxyphenyl)-1,3-diacetoxy-2-(2-methoxyphenoxy)propane

Wikipedia:

Graphical representations:

lignin_cw_compound_214

View large 3D structure

Molecular Formula: C23H26O9

Natural Isotopic Abundance Mass: 446.44714

Mono-Isotopic Molecular Masses:

  • C12N14: 446.1576824335
  • C13N14: 469.2348437029
  • C12N15: 446.1576824335
  • C13N15: 469.2348437029

InChI string: InChI=1S/C23H26O9/c1-14(24)29-13-22(32-19-9-7-6-8-18(19)27-4)23(31-16(3)26)17-10-11-20(30-15(2)25)21(12-17)28-5/h6-12,22-23H,13H2,1-5H3/t22-,23-/m0/s1

USDA_NMR_database: 214

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)