CHEBI:188304 - Deacetyl-N-monodemethyldiltiazem

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Deacetyl-N-monodemethyldiltiazem
ChEBI ID CHEBI:188304
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C19H22N2O3S.ClH
Net Charge 0
Average Mass 394.910
Monoisotopic Mass 394.11179
InChI InChI=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
InChIKey WRRTVAXYYSGAOT-UHFFFAOYSA-N
SMILES Cl.S1C(C(O)C(=O)N(C=2C1=CC=CC2)CCNC)C3=CC=C(OC)C=C3
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xref Database
142625 ChemSpider
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Registry Number Type Source
40861-80-1 CAS Registry Number ChemIDplus