Metabolomics Structure Database
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MW REGNO: | 53431 |
Common Name: | Sertraline hydrochloride |
Systematic Name: | (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride |
Synonyms: | (+)-cis-(1S,4S)-1-methylamino-4-(3,4-dichlorophenyl)tetralin hydrochloride; (+)-sertraline hydrochloride; (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-aminium chloride; (1S-cis)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride; sertraline HCl [PubChem Synonyms] |
Exact Mass: | |
Formula: | C17H18Cl3N |
InChIKey: | BLFQGGGGFNSJKA-XHXSRVRCSA-N |
ClassyFire superclass: | Benzenoids [C0002448] |
ClassyFire class: | Tetralins [C0000048] |
ClassyFire subclass: | Tametralines [C0000049] |
ClassyFire direct parent: | Tametralines [C0000049] |
MoNA MS spectra: | View MS spectra |
SMILES: | CN[C@H]1CC[C@@H](c2ccc(c(c2)Cl)Cl)c2ccccc12.Cl |
Studies: | - |
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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