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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:50:11 UTC
Update Date2025-03-25 00:50:08 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02178932
Frequency0.5
Structure
Chemical FormulaC21H22O13S
Molecular Mass514.0781
SMILESCOc1ccc(C2Oc3cc(O)cc(S(C)(=O)=O)c3O2)cc1OC1OC(C(=O)O)C(O)C(O)C1O
InChI KeyAWGOSBKXZSRAQR-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-hydroxy-2-unsubstituted benzenoids
  • acetals
  • alkyl aryl ethers
  • anisoles
  • benzodioxoles
  • beta hydroxy acids and derivatives
  • carbonyl compounds
  • carboxylic acids
  • glucuronic acid derivatives
  • hydrocarbon derivatives
  • methoxybenzenes
  • monocarboxylic acids and derivatives
  • monosaccharides
  • organic oxides
  • oxacyclic compounds
  • oxanes
  • phenoxy compounds
  • pyran carboxylic acids
  • secondary alcohols
  • sulfones
    • Substituents
  • phenol ether
  • monocyclic benzene moiety
  • carbonyl group
  • ether
  • carboxylic acid
  • o-glucuronide
  • 1-hydroxy-2-unsubstituted benzenoid
  • monosaccharide
  • alkyl aryl ether
  • organosulfur compound
  • carboxylic acid derivative
  • pyran carboxylic acid
  • 1-o-glucuronide
  • beta-hydroxy acid
  • organic oxide
  • acetal
  • aromatic heteropolycyclic compound
  • oxane
  • organoheterocyclic compound
  • benzodioxole
  • alcohol
  • pyran carboxylic acid or derivatives
  • hydroxy acid
  • methoxybenzene
  • oxacycle
  • monocarboxylic acid or derivatives
  • sulfonyl
  • pyran
  • anisole
  • secondary alcohol
  • hydrocarbon derivative
  • benzenoid
  • phenoxy compound
  • sulfone