Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52786
Common Name:	Diltiazem hydrochloride
Systematic Name:	2-[(2S,3S)-3-(acetyloxy)-2-(4-methoxyphenyl)-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]-N,N-dimethylethanaminium chloride
Synonyms:	(+)-5-(2-(dimethylamino)ethyl)-cis-2,3-dihydro-3-hydroxy-2-(p-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one acetate ester monohydrochloride; (2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate hydrochloride; (2S-cis)-3-acetoxy-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one monohydrochloride; Diltiazem hydrochloride; diltiazem HCl [PubChem Synonyms]
Exact Mass:	450.1380 (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:	C22H27ClN2O4S
InChIKey:	HDRXZJPWHTXQRI-BHDTVMLSSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzothiazepines [C0000317]
ClassyFire subclass:	Benzothiazepines [C0000317]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	CC(=O)O[C@@H]1[C@H](c2ccc(cc2)OC)Sc2ccccc2N(CC[NH+](C)C)C1=O.[Cl-]
Studies:	-

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PubChem CID:	44659717
CHEBI ID:	645509
EPA CompTox DB:	DTXCID30196864

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