VNL

4-HYDROXY-3-METHOXYBENZOATE

Created: 2004-10-02
Last modified:  2020-06-05

Help

Find related ligands:

Chemical Details

Formal Charge-1
Atom Count19
Chiral Atom Count0
Bond Count19
Aromatic Bond Count6
2D diagram of VNL
Toggle HydrogenToggle Labels

Chemical Component Summary

Name4-HYDROXY-3-METHOXYBENZOATE
Synonymsvanillate
Systematic Name (OpenEye OEToolkits)4-hydroxy-3-methoxy-benzoate
FormulaC8 H7 O4
Molecular Weight167.139
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01[O-]C(=O)c1cc(OC)c(O)cc1
SMILESCACTVS3.370COc1cc(ccc1O)C([O-])=O
SMILESOpenEye OEToolkits1.7.0COc1cc(ccc1O)C(=O)[O-]
Canonical SMILESCACTVS3.370 COc1cc(ccc1O)C([O-])=O
Canonical SMILESOpenEye OEToolkits1.7.0 COc1cc(ccc1O)C(=O)[O-]
InChIInChI1.03 InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/p-1
InChIKeyInChI1.03 WKOLLVMJNQIZCI-UHFFFAOYSA-M

Drug Info: DrugBank

DrugBank IDDB02130 
NameVanillic acid
Groups experimental
DescriptionA flavoring agent. It is the intermediate product in the two-step bioconversion of ferulic acid to vanillin. (J Biotechnol 1996;50(2-3):107-13).
Synonyms
  • Vanillic acid
  • 4-Hydroxy-3-methoxybenzoic acid
  • VA
Categories
  • Acids, Carbocyclic
  • Benzene Derivatives
  • Benzoates
  • Hydroxy Acids
  • Hydroxybenzoate Ethers
CAS number121-34-6

Drug Targets

NameTarget SequencePharmacological ActionActions
Chorismate--pyruvate lyaseMSHPALTQLRALRYCKEIPALDPQLLDWLLLEDSMTKRFEQQGKTVSVTM...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 54675858, 23199
ChEBI CHEBI:16632
CCDC/CSD VESZOL, DOXJUY, VESSAQ
COD 7229894, 7229903