BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Lignin_cw_compound_2

Graphical representations:

lignin_cw_compound_2

View large 3D structure

Molecular Formula: C21H28O8

Natural Isotopic Abundance Mass: 408.44222

Mono-Isotopic Molecular Masses:

  • C12N14: 408.1784178756
  • C13N14: 429.2488694694
  • C12N15: 408.1784178756
  • C13N15: 429.2488694694

InChI string: InChI=1S/C21H28O8/c1-12(23)14-9-17(27-4)21(18(10-14)28-5)29-19(11-22)20(24)13-6-7-15(25-2)16(8-13)26-3/h6-10,12,19-20,22-24H,11H2,1-5H3

USDA_NMR_database: 2

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)