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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:25:41 UTC
Update Date2025-03-21 18:39:05 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00123906
Frequency20.8
Structure
Chemical FormulaC12H15NO7S
Molecular Mass317.0569
SMILESCOc1cc(C(=O)CCNC(C)=O)ccc1OS(=O)(=O)O
InChI KeyXZNICMCBKBLUMI-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic oxygen compounds
Classorganooxygen compounds
Subclass carbonyl compounds
Direct Parent alkyl-phenylketones
Geometric Descriptor aromatic homomonocyclic compounds
Alternative Parents
  • acetamides
  • alkyl aryl ethers
  • anisoles
  • aryl alkyl ketones
  • benzoyl derivatives
  • carboxylic acids and derivatives
  • hydrocarbon derivatives
  • methoxybenzenes
  • organic oxides
  • organonitrogen compounds
  • organopnictogen compounds
  • phenoxy compounds
  • phenylsulfates
  • secondary carboxylic acid amides
  • sulfuric acid monoesters
    • Substituents
  • phenol ether
  • monocyclic benzene moiety
  • sulfuric acid monoester
  • ether
  • aryl alkyl ketone
  • benzoyl
  • alkyl aryl ether
  • carboxylic acid derivative
  • phenylsulfate
  • organic oxide
  • organonitrogen compound
  • organopnictogen compound
  • arylsulfate
  • acetamide
  • organic sulfuric acid or derivatives
  • carboxamide group
  • methoxybenzene
  • aromatic homomonocyclic compound
  • secondary carboxylic acid amide
  • anisole
  • sulfate-ester
  • hydrocarbon derivative
  • benzenoid
  • organic nitrogen compound
  • phenoxy compound
  • sulfuric acid ester
  • alkyl-phenylketone