Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43725
Common Name:	Cinitapride
Systematic Name:	4-amino-N-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-ethoxy-5-nitrobenzamide
RefMet Name:	Cinitapride
Synonyms:	[PubChem Synonyms]
Exact Mass:	402.2267 (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:	C21H30N4O4
InChIKey:	ZDLBNXXKDMLZMF-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Nitrobenzenes [C0000036]
ClassyFire direct parent:	Nitrophenyl ethers [C0004671]
SMILES:	CCOc1cc(c(cc1C(=O)NC1CCN(CC1)CC1CC=CCC1)[N+](=O)[O-])N
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	68867
HMDB ID:	HMDB0015698
Chemspider ID:	62099

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