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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:11:46 UTC
Update Date2025-03-25 00:58:03 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02228285
Frequency0.5
Structure
Chemical FormulaC20H24N2O5S
Molecular Mass404.1406
SMILESC=CC1(O)CN2CCC1CC2C(O)c1ccnc2ccc(OS(C)(=O)=O)cc12
InChI KeySCGZFUMMWICOMQ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassalkaloids and derivatives
Classcinchona alkaloids
Subclass cinchona alkaloids
Direct Parent cinchona alkaloids
Geometric Descriptor aromatic heteropolycyclic compounds
Alternative Parents
  • 1,2-aminoalcohols
  • 2-halopyridines
  • 4-quinolinemethanols
  • aromatic alcohols
  • azacyclic compounds
  • benzenoids
  • heteroaromatic compounds
  • hydrocarbon derivatives
  • hydroxypyridines
  • methanesulfonates
  • methylpyridines
  • organic oxides
  • organopnictogen compounds
  • organosulfonic acid esters
  • piperidines
  • polyhalopyridines
  • quinuclidines
  • secondary alcohols
  • sulfonic acid esters
  • sulfonyls
  • tertiary alcohols
  • trialkylamines
    • Substituents
  • aromatic alcohol
  • organosulfonic acid or derivatives
  • polyhalopyridine
  • quinuclidine
  • organosulfur compound
  • sulfonic acid ester
  • organic oxide
  • aromatic heteropolycyclic compound
  • cinchonan-skeleton
  • organonitrogen compound
  • quinoline
  • organopnictogen compound
  • 2-halopyridine
  • piperidine
  • tertiary amine
  • organoheterocyclic compound
  • alcohol
  • azacycle
  • 1,2-aminoalcohol
  • heteroaromatic compound
  • tertiary aliphatic amine
  • hydroxypyridine
  • methylpyridine
  • 4-quinolinemethanol
  • organosulfonic acid ester
  • methanesulfonate
  • tertiary alcohol
  • sulfonyl
  • pyridine
  • organic oxygen compound
  • organic sulfonic acid or derivatives
  • secondary alcohol
  • hydrocarbon derivative
  • benzenoid
  • organic nitrogen compound
  • amine
  • organooxygen compound