Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Vanillic Acid

Graphical representations:


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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)

PubChem Compound (CID): 8468
CAS Registry number: 118-34-3 121-34-6
ChEBI: CHEBI:30816
MMDB: 37054.5
KEGG Compound ID: C06672
ChemDB: 6691900
NIST Chemistry WebBook: 1814882549
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,