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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:16:21 UTC
Update Date2025-03-25 00:59:40 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02238626
Frequency0.5
Structure
Chemical FormulaC22H18O10S
Molecular Mass474.0621
SMILESO=C(O)C1OC(Oc2ccc3ccc4cccc5ccc2c3c45)C(O)C(O)C1OS(=O)(=O)O
InChI KeyYHDLQOJEGZAHDR-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassbenzenoids
Classpyrenes
Subclass pyrenes
Direct Parent pyrenes
Geometric Descriptor aromatic heteropolycyclic compounds
Alternative Parents
  • 1,2-diols
  • acetals
  • alkyl sulfates
  • carbonyl compounds
  • carboxylic acids
  • glucuronic acid derivatives
  • hydrocarbon derivatives
  • monocarboxylic acids and derivatives
  • monosaccharides
  • naphthalenes
  • o-glucuronides
  • organic oxides
  • oxacyclic compounds
  • oxanes
  • phenanthrenes and derivatives
  • phenol ethers
  • pyran carboxylic acids
  • secondary alcohols
  • sulfuric acid monoesters
    • Substituents
  • phenol ether
  • sulfuric acid monoester
  • carbonyl group
  • carboxylic acid
  • glucuronic acid or derivatives
  • o-glucuronide
  • monosaccharide
  • carboxylic acid derivative
  • pyran carboxylic acid
  • 1-o-glucuronide
  • saccharide
  • organic oxide
  • acetal
  • aromatic heteropolycyclic compound
  • alkyl sulfate
  • oxane
  • organoheterocyclic compound
  • 1,2-diol
  • alcohol
  • phenanthrene
  • pyran carboxylic acid or derivatives
  • organic sulfuric acid or derivatives
  • oxacycle
  • pyrene
  • monocarboxylic acid or derivatives
  • naphthalene
  • organic oxygen compound
  • pyran
  • secondary alcohol
  • sulfate-ester
  • hydrocarbon derivative
  • sulfuric acid ester
  • organooxygen compound