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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:13:46 UTC
Update Date2025-03-21 18:33:16 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00095035
Frequency29.2
Structure
Chemical FormulaC29H28N4O5S
Molecular Mass544.178
SMILESO=C(O)CCC(NC(=O)c1ccc(N2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)cc1)C(=O)O
InChI KeyNAEVKQKHMBOWSG-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganoheterocyclic compounds
Classbenzothiazepines
Subclass dibenzothiazepines
Direct Parent dibenzothiazepines
Geometric Descriptor aromatic heteropolycyclic compounds
Alternative Parents
  • alpha amino acids
  • amidines
  • amino acids
  • aminobenzamides
  • aniline and substituted anilines
  • azacyclic compounds
  • benzoyl derivatives
  • carbonyl compounds
  • carboxylic acids
  • dialkylarylamines
  • diarylthioethers
  • dicarboxylic acids and derivatives
  • glutamic acid and derivatives
  • hippuric acids and derivatives
  • hydrocarbon derivatives
  • imidolactams
  • n-acyl-alpha amino acids
  • n-arylpiperazines
  • organic oxides
  • organopnictogen compounds
  • phenylpiperazines
  • propargyl-type 1,3-dipolar organic compounds
  • secondary carboxylic acid amides
    • Substituents
  • monocyclic benzene moiety
  • carboxylic acid
  • amino acid or derivatives
  • benzoyl
  • alpha-amino acid or derivatives
  • amidine
  • aryl thioether
  • organonitrogen compound
  • alpha-amino acid
  • aminobenzoic acid or derivatives
  • n-acyl-alpha amino acid or derivatives
  • azacycle
  • n-acyl-alpha-amino acid
  • organic 1,3-dipolar compound
  • glutamic acid or derivatives
  • phenylpiperazine
  • secondary carboxylic acid amide
  • thioether
  • dicarboxylic acid or derivatives
  • hydrocarbon derivative
  • amine
  • carbonyl group
  • amino acid
  • carboxylic acid derivative
  • benzamide
  • propargyl-type 1,3-dipolar organic compound
  • dibenzothiazepine
  • organic oxide
  • piperazine
  • aromatic heteropolycyclic compound
  • tertiary aliphatic/aromatic amine
  • organopnictogen compound
  • dialkylarylamine
  • imidolactam
  • tertiary amine
  • diarylthioether
  • hippuric acid or derivatives
  • aniline or substituted anilines
  • benzoic acid or derivatives
  • carboxamide group
  • aminobenzamide
  • organic oxygen compound
  • 1,4-diazinane
  • benzenoid
  • organic nitrogen compound
  • n-arylpiperazine
  • organooxygen compound