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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:37:19 UTC
Update Date2025-03-25 00:45:30 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02149515
Frequency0.5
Structure
Chemical FormulaC33H35FN2O5S
Molecular Mass590.2251
SMILESCC(C)c1c(C(O)=Nc2ccccc2S)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O
InChI KeyOVHBHCVIBZYGON-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic acids and derivatives
Classhydroxy acids and derivatives
Subclass medium-chain hydroxy acids and derivatives
Direct Parent medium-chain hydroxy acids and derivatives
Geometric Descriptor aromatic heteromonocyclic compounds
Alternative Parents
  • aryl fluorides
  • azacyclic compounds
  • beta hydroxy acids and derivatives
  • carbonyl compounds
  • carboximidic acids
  • carboxylic acids
  • fluorobenzenes
  • halogenated fatty acids
  • heteroaromatic compounds
  • heterocyclic fatty acids
  • hydrocarbon derivatives
  • hydroxy fatty acids
  • medium-chain fatty acids
  • monocarboxylic acids and derivatives
  • organic oxides
  • organofluorides
  • organonitrogen compounds
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
  • secondary alcohols
  • substituted pyrroles
  • thiols
  • thiophenols
    • Substituents
  • aryl fluoride
  • fatty acyl
  • carboximidic acid
  • monocyclic benzene moiety
  • carbonyl group
  • carboxylic acid
  • aromatic heteromonocyclic compound
  • heterocyclic fatty acid
  • fatty acid
  • substituted pyrrole
  • organosulfur compound
  • carboxylic acid derivative
  • organohalogen compound
  • medium-chain hydroxy acid
  • propargyl-type 1,3-dipolar organic compound
  • beta-hydroxy acid
  • fluorobenzene
  • organic oxide
  • thiophenol
  • organonitrogen compound
  • organopnictogen compound
  • medium-chain fatty acid
  • hydroxy fatty acid
  • organoheterocyclic compound
  • alcohol
  • halogenated fatty acid
  • azacycle
  • organofluoride
  • heteroaromatic compound
  • organic 1,3-dipolar compound
  • arylthiol
  • aryl halide
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • pyrrole
  • secondary alcohol
  • hydrocarbon derivative
  • benzenoid
  • organic nitrogen compound
  • halobenzene
  • organooxygen compound