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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:40:24 UTC
Update Date2025-03-25 00:46:41 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02156687
Frequency0.5
Structure
Chemical FormulaC18H22O12S
Molecular Mass462.0832
SMILESO=C1CCC(Cc2ccc(OC3OC(C(=O)O)C(COS(=O)(=O)O)C(O)C3O)cc2)O1
InChI KeyXAMKPKLSOKGJGQ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic oxygen compounds
Classorganooxygen compounds
Subclass carbohydrates and carbohydrate conjugates
Direct Parent glucuronic acid derivatives
Geometric Descriptor aromatic heteromonocyclic compounds
Alternative Parents
  • 1,2-diols
  • acetals
  • alkyl sulfates
  • carbonyl compounds
  • carboxylic acid esters
  • carboxylic acids
  • dicarboxylic acids and derivatives
  • gamma butyrolactones
  • hydrocarbon derivatives
  • monosaccharides
  • organic oxides
  • oxacyclic compounds
  • oxanes
  • phenol ethers
  • phenoxy compounds
  • pyran carboxylic acids
  • secondary alcohols
  • sulfuric acid monoesters
  • tetrahydrofurans
    • Substituents
  • phenol ether
  • monocyclic benzene moiety
  • sulfuric acid monoester
  • carbonyl group
  • carboxylic acid
  • glucuronic acid or derivatives
  • aromatic heteromonocyclic compound
  • monosaccharide
  • carboxylic acid derivative
  • pyran carboxylic acid
  • lactone
  • organic oxide
  • acetal
  • alkyl sulfate
  • oxane
  • organoheterocyclic compound
  • 1,2-diol
  • alcohol
  • pyran carboxylic acid or derivatives
  • organic sulfuric acid or derivatives
  • tetrahydrofuran
  • gamma butyrolactone
  • oxacycle
  • pyran
  • carboxylic acid ester
  • secondary alcohol
  • dicarboxylic acid or derivatives
  • sulfate-ester
  • hydrocarbon derivative
  • benzenoid
  • phenoxy compound
  • sulfuric acid ester