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CHEBI:188304 - Deacetyl-N-monodemethyldiltiazem

ChEBI IDCHEBI:188304
ChEBI NameDeacetyl-N-monodemethyldiltiazem
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC19H22N2O3S.HCl
Net Charge0
Average Mass394.924
Monoisotopic Mass394.11179
SMILESCNCCN1C(=O)C(O)C(c2ccc(OC)cc2)Sc2ccccc21.Cl
InChIInChI=1S/C19H22N2O3S.ClH/c1-20-11-12-21-15-5-3-4-6-16(15)25-18(17(22)19(21)23)13-7-9-14(24-2)10-8-13;/h3-10,17-18,20,22H,11-12H2,1-2H3;1H
InChIKeyWRRTVAXYYSGAOT-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2224)
ChEBI Ontology
Outgoing Relation(s)
Deacetyl-N-monodemethyldiltiazem (CHEBI:188304) is a benzothiazepine (CHEBI:48684)
IUPAC Name 
3-hydroxy-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride
Manual XrefsDatabases
142625ChemSpider
Registry NumbersSources
CAS:40861-80-1ChemIDplus