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_2015

Lignin_cw_compound_2015 bmse010294 - Data

Lignin_cw_compound_2015 synonyms

Guaiacylglycerol-A,B-bis-coniferyl ether; 4-{3-Hydroxy-1,2-bis-[4-(3-hydroxypropenyl)-2-methoxyphenoxy]propyl}-2-methoxyphenol

Wikipedia:

Graphical representations:

lignin_cw_compound_2015

View large 3D structure

Molecular Formula: C30H34O9

Natural Isotopic Abundance Mass: 538.58556

Mono-Isotopic Molecular Masses:

  • C12N14: 538.2202826903
  • C13N14: 568.3209278243
  • C12N15: 538.2202826903
  • C13N15: 568.3209278243

InChI string: InChI=1S/C30H34O9/c1-35-26-18-22(10-11-23(26)34)30(39-25-13-9-21(7-5-15-32)17-28(25)37-3)29(19-33)38-24-12-8-20(6-4-14-31)16-27(24)36-2/h4-13,16-18,29-34H,14-15,19H2,1-3H3/b6-4+,7-5+/t29-,30+/m0/s1

USDA_NMR_database: 2015

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)