Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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5_O_4_diacetovanillone synonyms

5-O-4 diacetovanillone


Graphical representations:


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Molecular Formula: C18H18O6

Natural Isotopic Abundance Mass: 330.33192

Mono-Isotopic Molecular Masses:

  • C12N14: 330.1103383104
  • C13N14: 348.1707253908
  • C12N15: 330.1103383104
  • C13N15: 348.1707253908

InChI string: InChI=1S/C18H18O6/c1-10(19)12-5-6-14(15(7-12)22-3)24-17-9-13(11(2)20)8-16(23-4)18(17)21/h5-9,21H,1-4H3

USDA_NMR_database: 300

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,