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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:06:38 UTC
Update Date2025-03-25 00:56:10 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02216646
Frequency0.5
Structure
Chemical FormulaC22H29NO6
Molecular Mass403.1995
SMILESCCC1=C(C)C(Cc2c(C)c(CCC(=O)O)c(CCC(=O)O)c(C)c2O)NC1=O
InChI KeySQBAIIQYCCPNDC-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
  • azacyclic compounds
  • carbonyl compounds
  • carboxylic acids
  • dicarboxylic acids and derivatives
  • hydrocarbon derivatives
  • lactams
  • meta cresols
  • organic oxides
  • organonitrogen compounds
  • organopnictogen compounds
  • ortho cresols
  • phenols
  • pyrrolines
  • secondary carboxylic acid amides
  • p-xylenes
  • p-xylenols
    • Substituents
  • monocyclic benzene moiety
  • carbonyl group
  • lactam
  • carboxylic acid
  • aromatic heteromonocyclic compound
  • 3-phenylpropanoic-acid
  • carboxylic acid derivative
  • xylene
  • organic oxide
  • xylenol
  • o-cresol
  • organonitrogen compound
  • organopnictogen compound
  • organoheterocyclic compound
  • m-cresol
  • azacycle
  • carboxamide group
  • secondary carboxylic acid amide
  • p-xylene
  • organic oxygen compound
  • pyrroline
  • dicarboxylic acid or derivatives
  • p-xylenol
  • phenol
  • hydrocarbon derivative
  • benzenoid
  • organic nitrogen compound
  • organooxygen compound