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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:39:16 UTC
Update Date2025-03-25 00:46:14 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02154132
Frequency0.5
Structure
Chemical FormulaC12H14N2O6S
Molecular Mass314.0573
SMILESCOc1cc(CC2N=C(C)C(=O)N2)ccc1OS(=O)(=O)O
InChI KeyDBSWDRQTKFEYBS-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic acids and derivatives
Classorganic sulfuric acids and derivatives
Subclass arylsulfates
Direct Parent phenylsulfates
Geometric Descriptor aromatic heteromonocyclic compounds
Alternative Parents
  • alkyl aryl ethers
  • anisoles
  • azacyclic compounds
  • carbonyl compounds
  • carboxylic acids and derivatives
  • hydrocarbon derivatives
  • imidazolinones
  • ketimines
  • lactams
  • methoxybenzenes
  • organic oxides
  • organopnictogen compounds
  • phenoxy compounds
  • propargyl-type 1,3-dipolar organic compounds
  • secondary carboxylic acid amides
  • sulfuric acid monoesters
    • Substituents
  • phenol ether
  • ketimine
  • monocyclic benzene moiety
  • sulfuric acid monoester
  • carbonyl group
  • ether
  • lactam
  • aromatic heteromonocyclic compound
  • imine
  • alkyl aryl ether
  • carboxylic acid derivative
  • propargyl-type 1,3-dipolar organic compound
  • phenylsulfate
  • organic oxide
  • organonitrogen compound
  • organopnictogen compound
  • imidazolinone
  • organoheterocyclic compound
  • azacycle
  • organic 1,3-dipolar compound
  • carboxamide group
  • methoxybenzene
  • secondary carboxylic acid amide
  • organic oxygen compound
  • imidazoline
  • anisole
  • 3-imidazoline
  • sulfate-ester
  • hydrocarbon derivative
  • benzenoid
  • organic nitrogen compound
  • phenoxy compound
  • sulfuric acid ester
  • organooxygen compound