Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46482
Common Name:	3-(3,4-Dimethoxyphenyl)-2-propenoic acid
Systematic Name:	(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
RefMet Name:	3-(3,4-Dimethoxyphenyl)-2-propenoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	208.0736 (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:	C11H12O4
InChIKey:	HJBWJAPEBGSQPR-GQCTYLIASA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Cinnamic acids and derivatives [C0000476]
ClassyFire subclass:	Hydroxycinnamic acids and derivatives [C0001391]
ClassyFire direct parent:	Coumaric acids and derivatives [C0000059]
MoNA MS spectra:	View MS spectra
SMILES:	COc1ccc(/C=C/C(=O)O)cc1OC
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	717531
HMDB ID:	HMDB0034315
Chemspider ID:	626174
BMRB ID:	bmse010210
Plant Metabolite Hub(Pmhub):	MS000000920

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