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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:22:42 UTC
Update Date2025-03-25 01:02:01 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02253230
Frequency0.5
Structure
Chemical FormulaC19H16O12S
Molecular Mass468.0362
SMILESO=C(O)C1OC(Oc2cc(S(=O)O)c3c(c2)oc(=O)c2cc(O)ccc23)C(O)C(O)C1O
InChI KeyLWEDJWFBRDUURK-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic oxygen compounds
Classorganooxygen compounds
Subclass carbohydrates and carbohydrate conjugates
Direct Parent o-glucuronides
Geometric Descriptor aromatic heteropolycyclic compounds
Alternative Parents
  • 1-benzopyrans
  • 1-hydroxy-2-unsubstituted benzenoids
  • 2-benzopyrans
  • acetals
  • beta hydroxy acids and derivatives
  • carbonyl compounds
  • carboxylic acids
  • coumarins and derivatives
  • glucuronic acid derivatives
  • heteroaromatic compounds
  • hydrocarbon derivatives
  • isocoumarins and derivatives
  • lactones
  • monocarboxylic acids and derivatives
  • monosaccharides
  • organic oxides
  • organosulfur compounds
  • oxacyclic compounds
  • oxanes
  • phenol ethers
  • pyran carboxylic acids
  • pyranones and derivatives
  • secondary alcohols
  • sulfinic acids
    • Substituents
  • phenol ether
  • carbonyl group
  • carboxylic acid
  • 1-benzopyran
  • sulfinic acid derivative
  • o-glucuronide
  • 1-hydroxy-2-unsubstituted benzenoid
  • monosaccharide
  • organosulfur compound
  • carboxylic acid derivative
  • pyran carboxylic acid
  • sulfinic acid
  • lactone
  • 1-o-glucuronide
  • beta-hydroxy acid
  • organic oxide
  • acetal
  • aromatic heteropolycyclic compound
  • pyranone
  • oxane
  • organoheterocyclic compound
  • alcohol
  • benzopyran
  • pyran carboxylic acid or derivatives
  • heteroaromatic compound
  • hydroxy acid
  • isocoumarin
  • coumarin
  • oxacycle
  • monocarboxylic acid or derivatives
  • pyran
  • 2-benzopyran
  • secondary alcohol
  • hydrocarbon derivative
  • benzenoid