Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	154230
Common Name:	Troxipide
Systematic Name:	3,4,5-trimethoxy-N-(piperidin-3-yl)benzamide
RefMet Name:	Troxipide
Synonyms:	[PubChem Synonyms]
Exact Mass:	294.1580 (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:	C15H22N2O4
InChIKey:	YSIITVVESCNIPR-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenol ethers [C0002341]
ClassyFire subclass:	Anisoles [C0000138]
MoNA MS spectra:	View MS spectra
SMILES:	COc1cc(cc(c1OC)OC)C(=O)NC1CCCNC1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5597
CHEBI ID:	32271
Drugbank ID:	DB13419
CHEMBL ID:	CHEMBL1566956
Plant Metabolite Hub(Pmhub):	MS000008433

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