Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70067
Common Name:	Altanserin
Systematic Name:	3-[2-[4-(4-fluorobenzoyl)-1-piperidyl]ethyl]-2-thioxo-1H-quinazolin-4-one
RefMet Name:	Altanserin
Synonyms:	NCGC00025302-01; Altanserina; Altanserine; Altanserinum [PubChem Synonyms]
Exact Mass:	411.1417 (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:	C22H22FN3O2S
InChIKey:	SMYALUSCZJXWHG-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbonyl compounds [C0001831]
ClassyFire direct parent:	Alkyl-phenylketones [C0004298]
MoNA MS spectra:	View MS spectra
SMILES:	c1ccc2c(c1)c(=O)n(CCN1CCC(CC1)C(=O)c1ccc(cc1)F)c(=S)[nH]2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3033677
HMDB ID:	HMDB0248260
KEGG ID:	C11734
EPA CompTox DB:	DTXCID3023891
Plant Metabolite Hub(Pmhub):	MS000008048

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