Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42720
Common Name:	Diltiazem
Systematic Name:	(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate
RefMet Name:	Diltiazem
Synonyms:	[PubChem Synonyms]
Exact Mass:	414.1613 (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:	C22H26N2O4S
InChIKey:	HSUGRBWQSSZJOP-RTWAWAEBSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzothiazepines [C0000317]
ClassyFire subclass:	Benzothiazepines [C0000317]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	CC(=O)O[C@@H]1[C@H](c2ccc(cc2)OC)Sc2ccccc2N(CCN(C)C)C1=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	39186
CHEBI ID:	101278
HMDB ID:	HMDB0014487
KEGG ID:	C06958
Chemspider ID:	35850
EPA CompTox DB:	DTXCID30196864
Plant Metabolite Hub(Pmhub):	MS000000571

Calculated physicochemical properties (?):

Heavy Atoms:	29
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	7
van der Waals Molecular volume:	384.83 Å3 molecule-1
Toplogical Polar Sufrace Area:	59.08 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	6
logP:	4.22
Molar Refractivity:	115.99
Fraction sp3 Carbons:	0.36
sp3 Carbons:	8

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