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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:17:54 UTC
Update Date2025-03-25 01:00:20 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02242172
Frequency0.5
Structure
Chemical FormulaC36H39FN2O9
Molecular Mass662.264
SMILESCC(C)c1c(C(O)=Nc2ccccc2O)c(-c2ccccc2)c(-c2ccc(OC(C)(F)C(=O)O)cc2)n1CCC(O)CC(O)CC(=O)O
InChI KeySRCNIILJGALDNT-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassbenzenoids
Classbenzene and substituted derivatives
Subclass phenoxyacetic acid derivatives
Direct Parent phenoxyacetic acid derivatives
Geometric Descriptor aromatic heteromonocyclic compounds
Alternative Parents
  • 1-hydroxy-2-unsubstituted benzenoids
  • 1-hydroxy-4-unsubstituted benzenoids
  • alkyl fluorides
  • alpha-halocarboxylic acids
  • azacyclic compounds
  • beta hydroxy acids and derivatives
  • carbonyl compounds
  • carboximidic acids
  • carboxylic acids
  • dicarboxylic acids and derivatives
  • halogenated fatty acids
  • heteroaromatic compounds
  • heterocyclic fatty acids
  • hydrocarbon derivatives
  • hydroxy fatty acids
  • medium-chain fatty acids
  • medium-chain hydroxy acids and derivatives
  • organic oxides
  • organofluorides
  • organonitrogen compounds
  • organopnictogen compounds
  • phenol ethers
  • phenoxy compounds
  • propargyl-type 1,3-dipolar organic compounds
  • secondary alcohols
  • substituted pyrroles
    • Substituents
  • alpha-halocarboxylic acid or derivatives
  • fatty acyl
  • phenol ether
  • carboximidic acid
  • phenoxyacetate
  • carbonyl group
  • carboxylic acid
  • aromatic heteromonocyclic compound
  • heterocyclic fatty acid
  • 1-hydroxy-2-unsubstituted benzenoid
  • fatty acid
  • substituted pyrrole
  • alpha-halocarboxylic acid
  • carboxylic acid derivative
  • organohalogen compound
  • medium-chain hydroxy acid
  • propargyl-type 1,3-dipolar organic compound
  • beta-hydroxy acid
  • organic oxide
  • organonitrogen compound
  • organopnictogen compound
  • alkyl halide
  • medium-chain fatty acid
  • hydroxy fatty acid
  • organoheterocyclic compound
  • alcohol
  • halogenated fatty acid
  • azacycle
  • alkyl fluoride
  • organofluoride
  • heteroaromatic compound
  • organic 1,3-dipolar compound
  • hydroxy acid
  • 1-hydroxy-4-unsubstituted benzenoid
  • organic oxygen compound
  • pyrrole
  • secondary alcohol
  • dicarboxylic acid or derivatives
  • phenol
  • hydrocarbon derivative
  • organic nitrogen compound
  • phenoxy compound
  • organooxygen compound