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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:20:20 UTC
Update Date2025-03-25 01:01:14 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02247888
Frequency0.5
Structure
Chemical FormulaC12H17NO6S
Molecular Mass303.0777
SMILESCN(C)CC(CC(=O)O)c1ccc(OS(=O)(=O)O)cc1
InChI KeyCTOSHZCKTWZBFW-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassphenylpropanoids and polyketides
Classphenylpropanoic acids
Subclass phenylpropanoic acids
Direct Parent phenylpropanoic acids
Geometric Descriptor aromatic homomonocyclic compounds
Alternative Parents
  • amino acids
  • amino fatty acids
  • carbonyl compounds
  • carboxylic acids
  • fatty acyls
  • hydrocarbon derivatives
  • monocarboxylic acids and derivatives
  • organic oxides
  • organopnictogen compounds
  • phenoxy compounds
  • phenylsulfates
  • sulfuric acid monoesters
  • trialkylamines
    • Substituents
  • fatty acyl
  • monocyclic benzene moiety
  • sulfuric acid monoester
  • carbonyl group
  • carboxylic acid
  • 3-phenylpropanoic-acid
  • amino acid or derivatives
  • amino acid
  • carboxylic acid derivative
  • phenylsulfate
  • organic oxide
  • organonitrogen compound
  • organopnictogen compound
  • arylsulfate
  • tertiary amine
  • organic sulfuric acid or derivatives
  • tertiary aliphatic amine
  • amino fatty acid
  • aromatic homomonocyclic compound
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • sulfate-ester
  • hydrocarbon derivative
  • benzenoid
  • organic nitrogen compound
  • phenoxy compound
  • sulfuric acid ester
  • amine
  • organooxygen compound