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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:20:48 UTC
Update Date2025-03-25 01:01:23 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02248911
Frequency0.5
Structure
Chemical FormulaC21H24N2O4S
Molecular Mass400.1457
SMILESCOc1ccc(C(=O)OC2CSc3ccccc3N(CCN(C)C)C2=O)cc1
InChI KeyPEEUYWCXHJCAOJ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganoheterocyclic compounds
Classbenzothiazepines
Subclass benzothiazepines
Direct Parent benzothiazepines
Geometric Descriptor aromatic heteropolycyclic compounds
Alternative Parents
  • alkyl aryl ethers
  • alkylarylthioethers
  • amino acids and derivatives
  • anisoles
  • azacyclic compounds
  • benzoic acid esters
  • benzoyl derivatives
  • carbonyl compounds
  • carboxylic acid esters
  • hydrocarbon derivatives
  • lactams
  • methoxybenzenes
  • monocarboxylic acids and derivatives
  • organic oxides
  • organopnictogen compounds
  • p-methoxybenzoic acids and derivatives
  • phenoxy compounds
  • tertiary carboxylic acid amides
  • trialkylamines
    • Substituents
  • phenol ether
  • monocyclic benzene moiety
  • carbonyl group
  • ether
  • lactam
  • amino acid or derivatives
  • benzoyl
  • benzoate ester
  • alkyl aryl ether
  • alkylarylthioether
  • carboxylic acid derivative
  • aryl thioether
  • organic oxide
  • aromatic heteropolycyclic compound
  • tertiary carboxylic acid amide
  • organonitrogen compound
  • organopnictogen compound
  • benzothiazepine
  • tertiary amine
  • azacycle
  • tertiary aliphatic amine
  • benzoic acid or derivatives
  • carboxamide group
  • methoxybenzene
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • p-methoxybenzoic acid or derivatives
  • thioether
  • anisole
  • carboxylic acid ester
  • hydrocarbon derivative
  • benzenoid
  • organic nitrogen compound
  • phenoxy compound
  • amine
  • organooxygen compound