CHEBI:169833 - Deacetyldiltiazem

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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 Deacetyldiltiazem
ChEBI ID CHEBI:169833
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C20H24N2O3S
Net Charge 0
Average Mass 372.480
Monoisotopic Mass 372.15076
InChI InChI=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
InChIKey NZHUXMZTSSZXSB-MOPGFXCFSA-N
SMILES S1[C@H]([C@@H](O)C(=O)N(CCN(C)C)C=2C1=CC=CC2)C3=CC=C(OC)C=C3
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xrefs Databases
82743 ChemSpider
HMDB0002873 HMDB
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Registry Number Type Source
42399-40-6 CAS Registry Number ChemIDplus