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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:48:29 UTC
Update Date2025-03-25 00:49:33 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02174991
Frequency0.5
Structure
Chemical FormulaC13H18O6S
Molecular Mass302.0824
SMILESCCCCCC(=O)c1ccc(OS(=O)(=O)O)c(OC)c1
InChI KeyBRMVYRZLNNWZSP-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
  • alkyl aryl ethers
  • anisoles
  • aryl alkyl ketones
  • benzoyl derivatives
  • butyrophenones
  • hydrocarbon derivatives
  • methoxybenzenes
  • organic oxides
  • phenoxy compounds
  • phenylsulfates
  • sulfuric acid monoesters
    • Substituents
  • phenol ether
  • monocyclic benzene moiety
  • sulfuric acid monoester
  • ether
  • aryl alkyl ketone
  • benzoyl
  • alkyl aryl ether
  • phenylsulfate
  • organic oxide
  • arylsulfate
  • organic sulfuric acid or derivatives
  • methoxybenzene
  • butyrophenone
  • aromatic homomonocyclic compound
  • anisole
  • sulfate-ester
  • hydrocarbon derivative
  • benzenoid
  • phenoxy compound
  • sulfuric acid ester
  • alkyl-phenylketone