CHEBI:169303 - N-Desmethyldiltiazem

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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 N-Desmethyldiltiazem
ChEBI ID CHEBI:169303
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C21H24N2O4S
Net Charge 0
Average Mass 400.490
Monoisotopic Mass 400.14568
InChI InChI=1S/C21H24N2O4S/c1-14(24)27-19-20(15-8-10-16(26-3)11-9-15)28-18-7-5-4-6-17(18)23(21(19)25)13-12-22-2/h4-11,19-20,22H,12-13H2,1-3H3/t19-,20+/m1/s1
InChIKey YOMLDISQSWWYOT-UXHICEINSA-N
SMILES S1[C@H]([C@@H](OC(=O)C)C(=O)N(C=2C1=CC=CC2)CCNC)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 N-Desmethyldiltiazem (CHEBI:169303) is a benzothiazepine (CHEBI:48684)
IUPAC Name
[(2S,3S)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
Manual Xref Database
97023 ChemSpider
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Registry Number Type Source
85100-17-0 CAS Registry Number ChemIDplus