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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:42:08 UTC
Update Date2025-03-25 00:47:15 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02160491
Frequency0.5
Structure
Chemical FormulaC16H17NO10S
Molecular Mass415.0573
SMILESNc1cc(S(=O)(=O)O)cc2ccc(OC3OC(C(=O)O)C(O)C(O)C3O)cc12
InChI KeyVPNVSSYPCPKAML-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassbenzenoids
Classnaphthalenes
Subclass naphthalene sulfonic acids and derivatives
Direct Parent 2-naphthalene sulfonates
Geometric Descriptor aromatic heteropolycyclic compounds
Alternative Parents
  • 1-sulfo,2-unsubstituted aromatic compounds
  • 2-naphthalene sulfonic acids and derivatives
  • acetals
  • amino acids
  • arylsulfonic acids and derivatives
  • beta hydroxy acids and derivatives
  • carbonyl compounds
  • carboxylic acids
  • glucuronic acid derivatives
  • hydrocarbon derivatives
  • monocarboxylic acids and derivatives
  • monosaccharides
  • o-glucuronides
  • organic oxides
  • organopnictogen compounds
  • organosulfonic acids
  • oxacyclic compounds
  • oxanes
  • phenol ethers
  • primary amines
  • pyran carboxylic acids
  • secondary alcohols
  • sulfonyls
    • Substituents
  • phenol ether
  • organosulfonic acid or derivatives
  • carbonyl group
  • carboxylic acid
  • glucuronic acid or derivatives
  • amino acid or derivatives
  • amino acid
  • organosulfonic acid
  • o-glucuronide
  • monosaccharide
  • organosulfur compound
  • carboxylic acid derivative
  • pyran carboxylic acid
  • 1-o-glucuronide
  • beta-hydroxy acid
  • saccharide
  • organic oxide
  • acetal
  • aromatic heteropolycyclic compound
  • organonitrogen compound
  • organopnictogen compound
  • oxane
  • 2-naphthalene sulfonate
  • organoheterocyclic compound
  • alcohol
  • pyran carboxylic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • hydroxy acid
  • 2-naphthalene sulfonic acid or derivatives
  • oxacycle
  • monocarboxylic acid or derivatives
  • sulfonyl
  • organic oxygen compound
  • arylsulfonic acid or derivatives
  • organic sulfonic acid or derivatives
  • pyran
  • secondary alcohol
  • hydrocarbon derivative
  • primary amine
  • organic nitrogen compound
  • amine
  • organooxygen compound