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CHEBI:169833 - Deacetyldiltiazem

ChEBI IDCHEBI:169833
ChEBI NameDeacetyldiltiazem
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H24N2O3S
Net Charge0
Average Mass372.490
Monoisotopic Mass372.15076
SMILESCOc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2O)cc1
InChIInChI=1S/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3/t18-,19+/m1/s1
InChIKeyNZHUXMZTSSZXSB-MOPGFXCFSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Deacetyldiltiazem (CHEBI:169833) is a benzothiazepine (CHEBI:48684)
IUPAC Name 
(2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
Manual XrefsDatabases
82743ChemSpider
HMDB0002873HMDB
Registry NumbersSources
CAS:42399-40-6ChemIDplus