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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:20:19 UTC
Update Date2025-03-25 01:01:13 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02247864
Frequency0.5
Structure
Chemical FormulaC21H21N3O5S
Molecular Mass427.1202
SMILESC=CC1=C(C)C(=O)NC1=Cc1[nH]c(C=C2N=C(C(=O)O)CS2)c(CCC(=O)O)c1C
InChI KeyDXMSKMZFXYWATO-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic acids and derivatives
Classcarboxylic acids and derivatives
Subclass dicarboxylic acids and derivatives
Direct Parent dicarboxylic acids and derivatives
Geometric Descriptor aromatic heteromonocyclic compounds
Alternative Parents
  • azacyclic compounds
  • carbonyl compounds
  • carboxylic acids
  • heteroaromatic compounds
  • hydrocarbon derivatives
  • ketimines
  • lactams
  • organic oxides
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
  • pyrroles
  • pyrrolines
  • secondary carboxylic acid amides
  • thiazolines
    • Substituents
  • ketimine
  • carbonyl group
  • lactam
  • carboxylic acid
  • meta-thiazoline
  • aromatic heteromonocyclic compound
  • imine
  • propargyl-type 1,3-dipolar organic compound
  • organic oxide
  • organonitrogen compound
  • organopnictogen compound
  • organoheterocyclic compound
  • azacycle
  • heteroaromatic compound
  • organic 1,3-dipolar compound
  • carboxamide group
  • secondary carboxylic acid amide
  • organic oxygen compound
  • pyrroline
  • pyrrole
  • dicarboxylic acid or derivatives
  • hydrocarbon derivative
  • organic nitrogen compound
  • organooxygen compound