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CHEBI:169303 - N-Desmethyldiltiazem

ChEBI IDCHEBI:169303
ChEBI NameN-Desmethyldiltiazem
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H24N2O4S
Net Charge0
Average Mass400.500
Monoisotopic Mass400.14568
SMILESCNCCN1C(=O)[C@H](OC(C)=O)[C@H](c2ccc(OC)cc2)Sc2ccccc21
InChIInChI=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
InChIKeyYOMLDISQSWWYOT-UXHICEINSA-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)
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 XrefsDatabases
97023ChemSpider
Registry NumbersSources
CAS:85100-17-0ChemIDplus