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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:05:27 UTC
Update Date2025-03-21 18:29:01 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00075193
Frequency39.4
Structure
Chemical FormulaC38H49N3O6
Molecular Mass643.3621
SMILESCCC1=C(C)C(CC2=NC(=Cc3c(CC)c(C)c(CC4NC(=O)C(CC)=C4C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O
InChI KeyXOHMRVVPNDDEOI-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
  • ketimines
  • lactams
  • organic oxides
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
  • pyrrolines
  • secondary carboxylic acid amides
  • m-xylenes
    • Substituents
  • ketimine
  • monocyclic benzene moiety
  • carbonyl group
  • lactam
  • carboxylic acid
  • aromatic heteromonocyclic compound
  • 3-phenylpropanoic-acid
  • imine
  • carboxylic acid derivative
  • propargyl-type 1,3-dipolar organic compound
  • xylene
  • organic oxide
  • organonitrogen compound
  • organopnictogen compound
  • organoheterocyclic compound
  • azacycle
  • m-xylene
  • organic 1,3-dipolar compound
  • carboxamide group
  • secondary carboxylic acid amide
  • organic oxygen compound
  • pyrroline
  • dicarboxylic acid or derivatives
  • hydrocarbon derivative
  • benzenoid
  • organic nitrogen compound
  • organooxygen compound