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
ClassyFire class:	Organooxygen compounds
ClassyFire subclass:	Carbonyl compounds
ClassyFire direct parent:	Alkyl-phenylketones
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
CHEBI ID:	2613
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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.