DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:30:38 UTC
Update Date	2025-03-21 18:41:40 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00135498
Frequency	18.5
Structure
Chemical Formula	C₂₆H₂₃N₃O₅S
Molecular Mass	489.1358
SMILES	O=C(O)CCC(NC(=O)c1ccc(NCC2=Nc3ccccc3Sc3ccccc32)cc1)C(=O)O
InChI Key	MTVMAGTZTNZTMX-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organoheterocyclic compounds
Class	benzothiazepines
Subclass	dibenzothiazepines
Direct Parent	dibenzothiazepines
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	alpha amino acids amino acids azacyclic compounds benzoyl derivatives carbonyl compounds carboxylic acids diarylthioethers dicarboxylic acids and derivatives glutamic acid and derivatives hippuric acids and derivatives hydrocarbon derivatives ketimines n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylalkylamines propargyl-type 1,3-dipolar organic compounds secondary alkylarylamines secondary carboxylic acid amides
Substituents	ketimine monocyclic benzene moiety carbonyl group carboxylic acid amino acid or derivatives amino acid imine benzoyl alpha-amino acid or derivatives carboxylic acid derivative aryl thioether benzamide propargyl-type 1,3-dipolar organic compound dibenzothiazepine organic oxide aromatic heteropolycyclic compound organonitrogen compound alpha-amino acid organopnictogen compound diarylthioether n-acyl-alpha amino acid or derivatives azacycle n-acyl-alpha-amino acid hippuric acid or derivatives benzoic acid or derivatives organic 1,3-dipolar compound glutamic acid or derivatives secondary amine carboxamide group secondary aliphatic/aromatic amine secondary carboxylic acid amide organic oxygen compound thioether dicarboxylic acid or derivatives phenylalkylamine hydrocarbon derivative benzenoid organic nitrogen compound amine organooxygen compound

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