BMRB

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:

vanillic acid image

Molecular Formula: C8 H8 O4

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)

canonical and isomeric SMILES: COC1=C(C=CC(=C1)C(=O)O)O

PUBCHEM iupac NAME: PUBCHEM iupac CAS NAME
4-hydroxy-3-methoxybenzoic acid

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
4-hydroxy-3-methoxy-benzoic acid

PubChem Substance (SID):   111677744   8897   8145217
PubChem Compound (CID):   8468
KEGG: Compound ID   C06672
CAS Registry IDs:   121-34-6
PDB Chemical Component   VNL
Miscellaneous Databases and IDs:   Sigma-Aldrich H36001_ALDRICH   ChEBI CHEBI:30816   ChemSpider 13875897   NMRShiftDB 20039583   ChemDB 6691900   DTP/NCI 674322   NIST Chemistry WebBook 1814882549   MMCD cq_03127   MDL MFCD00002551

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.