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_2048 synonyms



Graphical representations:


View large 3D structure

Molecular Formula: C12H16O4

Natural Isotopic Abundance Mass: 224.25304

Mono-Isotopic Molecular Masses:

  • C12N14: 224.104859002
  • C13N14: 236.1451170556
  • C12N15: 224.104859002
  • C13N15: 236.1451170556

InChI string: InChI=1/C12H16O4/c1-4-15-9(2)16-11-6-5-10(8-13)7-12(11)14-3/h5-9H,4H2,1-3H3

USDA_NMR_database: 2048

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,