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 methyl ester

Vanillic acid methyl ester synonyms

Vanillic acid methyl ester; methyl (3-methoxy-4-hydroxy)benzoate

Wikipedia:

Graphical representations:

Vanillic acid methyl ester image

Molecular Formula: C9 H10 O4

Natural Isotopic Abundance Mass: 182.1733

Mono-Isotopic Molecular Masses:

  • C12N14: 182.0579088094
  • C13N14: 191.0881023496
  • C12N15: 182.0579088094
  • C13N15: 191.0881023496

InCHi String: InChI=1/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3

Canonical and Isomeric SMILES: COC1=C(C=CC(=C1)C(=O)OC)O

Beilstein
Vanillic acid methyl ester

PubChem Substance (SID):   111678062
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   VXX
NMR Lignin Database 65
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.