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CHEBI:186001 - Deacetyl-O-demethyldiltiazem

ChEBI IDCHEBI:186001
ChEBI NameDeacetyl-O-demethyldiltiazem
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC19H22N2O3S
Net Charge0
Average Mass358.463
Monoisotopic Mass358.13511
SMILESCN(C)CCN1C(=O)[C@H](O)[C@H](c2ccc(O)cc2)Sc2ccccc21
InChIInChI=1S/C19H22N2O3S/c1-20(2)11-12-21-15-5-3-4-6-16(15)25-18(17(23)19(21)24)13-7-9-14(22)10-8-13/h3-10,17-18,22-23H,11-12H2,1-2H3/t17-,18+/m1/s1
InChIKeyQYKYTLTVPBXRNC-MSOLQXFVSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Deacetyl-O-demethyldiltiazem (CHEBI:186001) is a benzothiazepine (CHEBI:48684)
IUPAC Name 
(2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
Manual XrefsDatabases
8196897ChemSpider
Registry NumbersSources
CAS:84903-82-2ChemIDplus