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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:37:22 UTC
Update Date2025-03-25 00:45:31 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02149628
Frequency0.5
Structure
Chemical FormulaC23H25NO7
Molecular Mass427.1631
SMILESC=CC1=C(C)C(=O)NC1=Cc1c(C)c(CCC(=O)O)c(C(=O)O)c(CCC(=O)O)c1C
InChI KeyRBSNDKBOHMNQJY-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassphenylpropanoids and polyketides
Classphenylpropanoic acids
Subclass phenylpropanoic acids
Direct Parent phenylpropanoic acids
Geometric Descriptor aromatic heteromonocyclic compounds
Alternative Parents
  • 1-carboxy-2-haloaromatic compounds
  • azacyclic compounds
  • benzoic acids
  • benzoyl derivatives
  • carbonyl compounds
  • hydrocarbon derivatives
  • lactams
  • organic oxides
  • organonitrogen compounds
  • organopnictogen compounds
  • pyrrolines
  • secondary carboxylic acid amides
  • tricarboxylic acids and derivatives
  • m-xylenes
    • Substituents
  • monocyclic benzene moiety
  • carbonyl group
  • lactam
  • carboxylic acid
  • aromatic heteromonocyclic compound
  • 3-phenylpropanoic-acid
  • benzoyl
  • tricarboxylic acid or derivatives
  • carboxylic acid derivative
  • xylene
  • organic oxide
  • organonitrogen compound
  • organopnictogen compound
  • 1-carboxy-2-haloaromatic compound
  • benzoic acid
  • organoheterocyclic compound
  • azacycle
  • m-xylene
  • benzoic acid or derivatives
  • carboxamide group
  • secondary carboxylic acid amide
  • organic oxygen compound
  • pyrroline
  • hydrocarbon derivative
  • benzenoid
  • organic nitrogen compound
  • organooxygen compound