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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:05:22 UTC
Update Date2025-03-25 00:55:43 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02213801
Frequency0.5
Structure
Chemical FormulaC13H9F16NO6S
Molecular Mass610.9895
SMILESCCN(CC(=O)O)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChI KeyYQQUTCYYBAXDRD-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic acids and derivatives
Classcarboxylic acids and derivatives
Subclass amino acids, peptides, and analogues
Direct Parent n-acyl-alpha amino acids
Geometric Descriptor aliphatic acyclic compounds
Alternative Parents
  • alkyl fluorides
  • alpha amino acids
  • carbonyl compounds
  • carboxylic acids
  • hydrocarbon derivatives
  • monocarboxylic acids and derivatives
  • n-acyl amines
  • organic oxides
  • organofluorides
  • organonitrogen compounds
  • organopnictogen compounds
  • organosulfonic acids
  • sulfonyls
  • tertiary carboxylic acid amides
    • Substituents
  • aliphatic acyclic compound
  • organosulfonic acid or derivatives
  • carbonyl group
  • carboxylic acid
  • organosulfonic acid
  • organosulfur compound
  • organohalogen compound
  • organic oxide
  • tertiary carboxylic acid amide
  • organonitrogen compound
  • alpha-amino acid
  • organopnictogen compound
  • alkyl halide
  • n-acyl-alpha-amino acid
  • alkyl fluoride
  • organofluoride
  • carboxamide group
  • n-acyl-amine
  • monocarboxylic acid or derivatives
  • sulfonyl
  • organic oxygen compound
  • organic sulfonic acid or derivatives
  • hydrocarbon derivative
  • organic nitrogen compound
  • organooxygen compound