Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	64078
Common Name:	Cuscuta propenamide 2
Systematic Name:	(E)-N-[2-(4-butylphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
Synonyms:	(2E)-N-[2-(4-butylphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide; 7'-(4'-hydroxy,3'-methoxyphenyl)-N-[(4-butylphenyl)ethyl]propenamide [PubChem Synonyms]
Exact Mass:	353.1991 (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:	C22H27NO3
InChIKey:	QHMUIOCUPBCVFT-ACCUITESSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Cinnamic acids and derivatives [C0000476]
ClassyFire subclass:	Hydroxycinnamic acids and derivatives [C0001391]
ClassyFire direct parent:	Hydroxycinnamic acids and derivatives [C0001391]
SMILES:	CCCCc1ccc(cc1)CCNC(=O)/C=C/c1ccc(c(c1)OC)O
Studies:	Available studies(via PubChem CID)

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PubChem CID:	10383449
CHEBI ID:	65701

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