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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:19:20 UTC
Update Date2025-03-25 01:00:54 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02245547
Frequency0.5
Structure
Chemical FormulaC12H8ClF16NO4S
Molecular Mass600.9607
SMILESCCN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)F
InChI KeyBYXSTPGGWWSHKM-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic acids and derivatives
Classcarboxylic acids and derivatives
Subclass amino acids, peptides, and analogues
Direct Parent alpha amino acids
Geometric Descriptor aliphatic acyclic compounds
Alternative Parents
  • alkyl chlorides
  • alkyl fluorides
  • aminosulfonyl compounds
  • carbonyl compounds
  • carboxylic acids
  • hydrocarbon derivatives
  • monocarboxylic acids and derivatives
  • organic oxides
  • organic sulfonamides
  • organochlorides
  • organofluorides
  • organonitrogen compounds
  • organopnictogen compounds
  • organosulfonamides
    • Substituents
  • aliphatic acyclic compound
  • organosulfonic acid or derivatives
  • carbonyl group
  • carboxylic acid
  • alkyl chloride
  • organochloride
  • organosulfur compound
  • organohalogen compound
  • organosulfonic acid amide
  • organic oxide
  • organonitrogen compound
  • alpha-amino acid
  • organopnictogen compound
  • alkyl halide
  • aminosulfonyl compound
  • alkyl fluoride
  • organofluoride
  • monocarboxylic acid or derivatives
  • sulfonyl
  • organic oxygen compound
  • organic sulfonic acid or derivatives
  • hydrocarbon derivative
  • organic nitrogen compound
  • organic sulfonic acid amide
  • organooxygen compound