Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43554
Common Name:	Alizapride
Systematic Name:	6-methoxy-N-{[1-(prop-2-en-1-yl)pyrrolidin-2-yl]methyl}-2H-1,2,3-benzotriazole-5-carboxamide
RefMet Name:	Alizapride
Synonyms:	[PubChem Synonyms]
Exact Mass:	315.1695 (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:	C16H21N5O2
InChIKey:	KSEYRUGYKHXGFW-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzotriazoles [C0000315]
ClassyFire subclass:	Benzotriazoles [C0000315]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	C=CCN1CCCC1CNC(=O)c1cc2c(cc1OC)n[nH]n2
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	135413504
CHEBI ID:	157186
HMDB ID:	HMDB0015494
Chemspider ID:	39202

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