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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:49:08 UTC
Update Date2025-03-25 00:49:46 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02176513
Frequency0.5
Structure
Chemical FormulaC12H12N2O4
Molecular Mass248.0797
SMILESO=C(O)CCC1=NC(C(=O)O)Nc2ccccc21
InChI KeyTVZTZKVQXIDCAC-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganoheterocyclic compounds
Classdiazanaphthalenes
Subclass benzodiazines
Direct Parent quinazolines
Geometric Descriptor aromatic heteropolycyclic compounds
Alternative Parents
  • alpha amino acids
  • amino acids
  • azacyclic compounds
  • benzenoids
  • carbonyl compounds
  • carboxylic acids
  • diazanaphthalenes
  • dicarboxylic acids and derivatives
  • hydrocarbon derivatives
  • ketimines
  • organic oxides
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
  • secondary alkylarylamines
    • Substituents
  • ketimine
  • carbonyl group
  • carboxylic acid
  • amino acid or derivatives
  • amino acid
  • imine
  • alpha-amino acid or derivatives
  • carboxylic acid derivative
  • propargyl-type 1,3-dipolar organic compound
  • organic oxide
  • aromatic heteropolycyclic compound
  • organonitrogen compound
  • alpha-amino acid
  • organopnictogen compound
  • azacycle
  • organic 1,3-dipolar compound
  • secondary amine
  • secondary aliphatic/aromatic amine
  • organic oxygen compound
  • dicarboxylic acid or derivatives
  • hydrocarbon derivative
  • benzenoid
  • organic nitrogen compound
  • quinazoline
  • organooxygen compound
  • amine