Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38706
Common Name:	Risperidone
Systematic Name:	3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
RefMet Name:	Risperidone
Synonyms:	[PubChem Synonyms]
Exact Mass:	410.2118 (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:	C23H27FN4O2
InChIKey:	RAPZEAPATHNIPO-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyridopyrimidines [C0001859]
ClassyFire subclass:	Pyridopyrimidines [C0001859]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	Cc1c(CCN2CCC(CC2)c2c3ccc(cc3on2)F)c(=O)n2CCCCc2n1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5073
CHEBI ID:	8871
HMDB ID:	HMDB0005020
KEGG ID:	C06861
Chemspider ID:	4895
METLIN ID:	2348
EPA CompTox DB:	DTXCID6025193
Plant Metabolite Hub(Pmhub):	MS000000681

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