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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:20:52 UTC
Update Date2025-03-25 01:01:24 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02249078
Frequency0.5
Structure
Chemical FormulaC22H24O9S
Molecular Mass464.1141
SMILESCOc1ccc(C2Sc3cc(O)ccc3CC2OC2OC(C(=O)O)C(O)C(O)C2O)cc1
InChI KeyVAVDIQKDBCBJJY-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganoheterocyclic compounds
Classthiochromanes
Subclass thioflavans
Direct Parent thioflavans
Geometric Descriptor aromatic heteropolycyclic compounds
Alternative Parents
  • 1-benzothiopyrans
  • 1-hydroxy-2-unsubstituted benzenoids
  • acetals
  • alkyl aryl ethers
  • alkylarylthioethers
  • anisoles
  • beta hydroxy acids and derivatives
  • carbonyl compounds
  • carboxylic acids
  • glucuronic acid derivatives
  • hydrocarbon derivatives
  • methoxybenzenes
  • monocarboxylic acids and derivatives
  • monosaccharides
  • o-glucuronides
  • organic oxides
  • oxacyclic compounds
  • oxanes
  • phenoxy compounds
  • pyran carboxylic acids
  • secondary alcohols
  • thiopyrans
    • Substituents
  • phenol ether
  • monocyclic benzene moiety
  • carbonyl group
  • ether
  • carboxylic acid
  • glucuronic acid or derivatives
  • o-glucuronide
  • 1-hydroxy-2-unsubstituted benzenoid
  • monosaccharide
  • alkyl aryl ether
  • alkylarylthioether
  • carboxylic acid derivative
  • pyran carboxylic acid
  • aryl thioether
  • 1-benzothiopyran
  • 1-o-glucuronide
  • beta-hydroxy acid
  • saccharide
  • organic oxide
  • acetal
  • aromatic heteropolycyclic compound
  • oxane
  • alcohol
  • pyran carboxylic acid or derivatives
  • benzothiopyran
  • hydroxy acid
  • thiopyran
  • methoxybenzene
  • oxacycle
  • monocarboxylic acid or derivatives
  • thioflavan
  • organic oxygen compound
  • thioether
  • pyran
  • anisole
  • secondary alcohol
  • hydrocarbon derivative
  • benzenoid
  • phenoxy compound
  • organooxygen compound