Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	66953
Common Name:	3,4-dimethoxybenzoic acid
Systematic Name:	3,4-dimethoxybenzoic acid
RefMet Name:	3,4-Dimethoxybenzoic acid
Synonyms:	3,4-Dimethoxybenzoic acid; 3,4-Dimethylprotocatechuic acid; Dimethylprotocatechuic acid; Veratric acid; Veratrumenoic acid; Veratrylic acid [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:	DAUAQNGYDSHRET-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:	P-methoxybenzoic acids and derivatives [C0002346]
MoNA MS spectra:	View MS spectra
SMILES:	COc1ccc(cc1OC)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7121
CHEBI ID:	296881
HMDB ID:	HMDB0059763
BMRB ID:	bmse010207
Plant Metabolite Hub(Pmhub):	MS000011452

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