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

Graphical representations:


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)

PubChem Compound (CID): 8468
CAS Registry number: 121-34-6
Sigma-Aldrich: H36001_ALDRICH
ChEBI: CHEBI:30816
ChemSpider: 13875897
KEGG Compound ID: C06672
NMRShiftDB: 20039583
ChemDB: 6691900
DTP/NCI: 674322
NIST Chemistry WebBook: 1814882549
MMCD: cq_03127
MDL: MFCD00002551
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,