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_2049 synonyms



Graphical representations:


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Molecular Formula: C24H22O9

Natural Isotopic Abundance Mass: 454.42608

Mono-Isotopic Molecular Masses:

  • C12N14: 454.1263823051
  • C13N14: 478.2068984123
  • C12N15: 454.1263823051
  • C13N15: 478.2068984123

InChI string: InChI=1/C24H22O9/c1-29-18-6-14(11-25)4-5-17(18)32-22-10-16(13-27)9-21(31-3)24(22)33-20-8-15(12-26)7-19(30-2)23(20)28/h4-10,12-13,25,28H,11H2,1-3H3

USDA_NMR_database: 2049

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,