Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	63106
Common Name:	Desmethyl loperamide
Systematic Name:	4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N-methyl-2,2-diphenylbutanamide
Synonyms:	N-desmethyl loperamide; monodesmethyl loperamide [PubChem Synonyms]
Exact Mass:	462.2074 (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:	C28H31ClN2O2
InChIKey:	ZMOPTLXEYOVARP-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Diphenylmethanes [C0000369]
ClassyFire direct parent:	Diphenylmethanes [C0000369]
SMILES:	CNC(=O)C(CCN1CCC(CC1)(c1ccc(cc1)Cl)O)(c1ccccc1)c1ccccc1
Studies:	-

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9805944
CHEBI ID:	64043
HMDB ID:	HMDB0255118
Plant Metabolite Hub(Pmhub):	MS000003777

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