Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38699
Common Name:	Sertraline
Systematic Name:	(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
RefMet Name:	Sertraline
Synonyms:	[PubChem Synonyms]
Exact Mass:	305.0738 (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:	C17H17Cl2N
InChIKey:	VGKDLMBJGBXTGI-SJCJKPOMSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Tetralins
ClassyFire subclass:	Tametralines
ClassyFire direct parent:	Tametralines
Massbank MS spectra:	View MS spectra
SMILES:	CN[C@H]1CC[C@@H](c2ccc(c(c2)Cl)Cl)c2ccccc12
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	68617
CHEBI ID:	9123
HMDB ID:	HMDB0005010
KEGG ID:	C07246
Chemspider ID:	61881
METLIN ID:	2417
EPA CompTox DB:	DTXCID00196871
Plant Metabolite Hub(Pmhub):	MS000004043

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.