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_89 synonyms


Graphical representations:


View large 3D structure

Molecular Formula: C21H28O9

Natural Isotopic Abundance Mass: 424.44162

Mono-Isotopic Molecular Masses:

  • C12N14: 424.1733324977
  • C13N14: 445.2437840915
  • C12N15: 424.1733324977
  • C13N15: 445.2437840915

InChI string: InChI=1S/C21H28O9/c1-11(23)12-6-16(28-4)21(17(7-12)29-5)30-18(10-22)19(24)13-8-14(26-2)20(25)15(9-13)27-3/h6-9,11,18-19,22-25H,10H2,1-5H3/t11-,18-,19-/m1/s1

USDA_NMR_database: 89

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,