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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:47:19 UTC
Update Date2025-03-25 00:49:09 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02172302
Frequency0.5
Structure
Chemical FormulaC30H43N3O11S
Molecular Mass653.2618
SMILESCCC1C(=O)NC(Cc2[nH]c(Cc3[nH]c(CC(O)CCC(=O)OS(=O)(=O)O)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)C1C
InChI KeyPKWLLJSWDBUBLA-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic acids and derivatives
Classcarboxylic acids and derivatives
Subclass tricarboxylic acids and derivatives
Direct Parent tricarboxylic acids and derivatives
Geometric Descriptor aromatic heteromonocyclic compounds
Alternative Parents
  • azacyclic compounds
  • carbonyl compounds
  • carboxylic acids
  • heteroaromatic compounds
  • hydrocarbon derivatives
  • lactams
  • organic oxides
  • organonitrogen compounds
  • organopnictogen compounds
  • pyrroles
  • pyrrolidine-2-ones
  • secondary alcohols
  • secondary carboxylic acid amides
  • sulfuric acid monoesters
    • Substituents
  • 2-pyrrolidone
  • sulfuric acid monoester
  • carbonyl group
  • lactam
  • carboxylic acid
  • aromatic heteromonocyclic compound
  • tricarboxylic acid or derivatives
  • organic oxide
  • organonitrogen compound
  • organopnictogen compound
  • pyrrolidine
  • pyrrolidone
  • organoheterocyclic compound
  • alcohol
  • organic sulfuric acid or derivatives
  • azacycle
  • heteroaromatic compound
  • carboxamide group
  • secondary carboxylic acid amide
  • organic oxygen compound
  • pyrrole
  • secondary alcohol
  • hydrocarbon derivative
  • organic nitrogen compound
  • sulfuric acid ester
  • organooxygen compound