Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38700
Common Name:	Clopidogrel
Systematic Name:	methyl (2S)-2-(2-chlorophenyl)-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetate
Synonyms:	[PubChem Synonyms]
Exact Mass:	321.0590 (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:	C16H16ClNO2S
InChIKey:	GKTWGGQPFAXNFI-HNNXBMFYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Alpha amino acid esters [C0000394]
MoNA MS spectra:	View MS spectra
SMILES:	COC(=O)[C@H](c1ccccc1Cl)N1CCc2c(ccs2)C1
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	60606
CHEBI ID:	37941
HMDB ID:	HMDB0005011
Chemspider ID:	54632
METLIN ID:	3965
EPA CompTox DB:	DTXCID60197122
Plant Metabolite Hub(Pmhub):	MS000000552

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