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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 12:04:20 UTC
Update Date2025-03-24 21:28:01 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID01787470
Frequency0.7
Structure
Chemical FormulaC42H40N4O18
Molecular Mass888.2338
SMILESO=C(O)CCC1=C(CC(=O)O)C2=NC1=CC1=C(CC(=O)O)C(CCC(=O)O)=C(CC(=O)O)C(=C3N=C(C=c4[nH]c(c(CCC(=O)O)c4CC(=O)O)=C2)C(CCC(=O)O)=C3CC(=O)O)N1
InChI KeyZBUMWPMSGLUMFE-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganoheterocyclic compounds
Classpyridines and derivatives
Subclass halopyridines
Direct Parent polyhalopyridines
Geometric Descriptor aromatic heteropolycyclic compounds
Alternative Parents
  • 2-halopyridines
  • azacyclic compounds
  • carbonyl compounds
  • carboxylic acids
  • heteroaromatic compounds
  • hydrocarbon derivatives
  • hydroxypyridines
  • organic oxides
  • organonitrogen compounds
  • organopnictogen compounds
  • pyrroles
    • Substituents
  • carbonyl group
  • carboxylic acid
  • azacycle
  • polyhalopyridine
  • heteroaromatic compound
  • hydroxypyridine
  • carboxylic acid derivative
  • organic oxide
  • organic oxygen compound
  • aromatic heteropolycyclic compound
  • pyrrole
  • organonitrogen compound
  • organopnictogen compound
  • hydrocarbon derivative
  • 2-halopyridine
  • organic nitrogen compound
  • organooxygen compound