Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	56659
Common Name:	Methyl vanillate
Systematic Name:	methyl 4-hydroxy-3-methoxybenzoate
RefMet Name:	Methyl vanillate
Synonyms:	4-Hydroxy-3-methoxybenzoic acid methyl ester; Methyl 3-methoxy-4-hydroxybenzoate; VANILLATE; Vanillic acid, methyl ester; methyl 4-hydroxy-3-methoxybenzoate [PubChem Synonyms]
Exact Mass:	182.0579 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C9H10O4
InChIKey:	BVWTXUYLKBHMOX-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:	M-methoxybenzoic acids and derivatives [C0002347]
MoNA MS spectra:	View MS spectra
SMILES:	COc1cc(ccc1O)C(=O)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	19844
CHEBI ID:	46477
HMDB ID:	HMDB0240266
BMRB ID:	bmse010226
Plant Metabolite Hub(Pmhub):	MS000008563

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y