Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37990
Common Name:	4-Methoxycinnamic acid
Systematic Name:	(2E)-3-(4-methoxyphenyl)prop-2-enoic acid
RefMet Name:	4-Methoxycinnamic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	178.0630 (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:	C10H10O3
InChIKey:	AFDXODALSZRGIH-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Cinnamic acids and derivatives [C0000476]
ClassyFire subclass:	Cinnamic acids [C0002504]
ClassyFire direct parent:	Cinnamic acids [C0002504]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	COc1ccc(cc1)C=CC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	699414
CHEBI ID:	48541
HMDB ID:	HMDB0246971
Chemspider ID:	609479
METLIN ID:	6453
BMRB ID:	bmse010212
NP-MRD ID(NMR):	NP0000975
EPA CompTox DB:	DTXCID4028121
Plant Metabolite Hub(Pmhub):	MS000002770

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