Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46059
Common Name:	4-Hydroxycinnamoylagmatine
Systematic Name:	(2E)-N-(4-carbamimidamidobutyl)-3-(4-hydroxyphenyl)prop-2-enamide
Synonyms:	[PubChem Synonyms]
Exact Mass:	276.1586 (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:	C14H20N4O2
InChIKey:	AKIHYQWCLCDMMI-VMPITWQZSA-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:	C(CCNC(=N)N)CNC(=O)/C=C/c1ccc(cc1)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280691
HMDB ID:	HMDB0033460
KEGG ID:	C04498
Chemspider ID:	4444279
Plant Metabolite Hub(Pmhub):	MS000015205

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