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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:22:08 UTC
Update Date2025-03-25 01:01:50 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02252007
Frequency0.5
Structure
Chemical FormulaC12H13NO4S
Molecular Mass267.0565
SMILESO=S(=O)(O)c1ccc2c(NCCO)cccc2c1
InChI KeyMVTRXHNQSVTRMC-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassbenzenoids
Classnaphthalenes
Subclass naphthalene sulfonic acids and derivatives
Direct Parent 2-naphthalene sulfonates
Geometric Descriptor aromatic homopolycyclic compounds
Alternative Parents
  • 1-sulfo,2-unsubstituted aromatic compounds
  • 2-naphthalene sulfonic acids and derivatives
  • alcohols and polyols
  • alkanolamines
  • arylsulfonic acids and derivatives
  • hydrocarbon derivatives
  • organic oxides
  • organopnictogen compounds
  • organosulfonic acids
  • secondary alkylarylamines
  • sulfonyls
    • Substituents
  • organosulfonic acid or derivatives
  • organosulfonic acid
  • organosulfur compound
  • organic oxide
  • organonitrogen compound
  • organopnictogen compound
  • 2-naphthalene sulfonate
  • alkanolamine
  • alcohol
  • 1-sulfo,2-unsubstituted aromatic compound
  • aromatic homopolycyclic compound
  • secondary amine
  • secondary aliphatic/aromatic amine
  • 2-naphthalene sulfonic acid or derivatives
  • sulfonyl
  • organic oxygen compound
  • arylsulfonic acid or derivatives
  • organic sulfonic acid or derivatives
  • hydrocarbon derivative
  • organic nitrogen compound
  • amine
  • organooxygen compound