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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Vanillic Acid

Vanillic_acid synonyms

Vanillic acid; 4-hydroxy-3-methoxy benzoic acid

Wikipedia:

Graphical representations:

vanillic_acid

View large 3D structure

Molecular Formula: C8H8O4

Natural Isotopic Abundance Mass: 168.14672

Mono-Isotopic Molecular Masses:

  • C12N14: 168.0422587452
  • C13N14: 176.0690974476
  • C12N15: 168.0422587452
  • C13N15: 176.0690974476

InChI string: InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)

USDA_NMR_database: 42
PDB Compound ID: VNL

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)