Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38717
Common Name:	Ondansetron
Systematic Name:	9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-4-one
RefMet Name:	Ondansetron
Synonyms:	[PubChem Synonyms]
Exact Mass:	293.1528 (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:	C18H19N3O
InChIKey:	FELGMEQIXOGIFQ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Carbazoles [C0000210]
ClassyFire direct parent:	Carbazoles [C0000210]
Massbank MS spectra:	View MS spectra
SMILES:	Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4595
CHEBI ID:	7773
HMDB ID:	HMDB0005035
KEGG ID:	C07325
Chemspider ID:	4434
METLIN ID:	1646
EPA CompTox DB:	DTXCID803393
Plant Metabolite Hub(Pmhub):	MS000006059

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