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Record Information
HMDB StatusNot Available
Creation Date2024-02-20 23:48:07 UTC
Update Date2025-03-21 18:01:39 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00034018
Frequency106.1
Structure
Chemical FormulaC13H20N4O14P2
Molecular Mass518.0451
SMILESNc1c(C(=O)NC(CC(=O)O)C(=O)O)ncn1C1CC(O)C(COP(=O)(O)OP(=O)(O)O)O1
InChI KeyZMJQEZLPJCLKQB-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic oxygen compounds
Classorganooxygen compounds
Subclass carbohydrates and carbohydrate conjugates
Direct Parent pentose phosphates
Geometric Descriptor aromatic heteromonocyclic compounds
Alternative Parents
  • 2-heteroaryl carboxamides
  • alpha amino acids
  • amino acids
  • aspartic acid and derivatives
  • azacyclic compounds
  • carbonyl compounds
  • carbonylimidazoles
  • carboxylic acids
  • dicarboxylic acids and derivatives
  • heteroaromatic compounds
  • hydrocarbon derivatives
  • imidazoles
  • monoalkyl phosphates
  • monosaccharides
  • n-acyl-alpha amino acids
  • n-substituted imidazoles
  • organic oxides
  • organic pyrophosphates
  • organopnictogen compounds
  • oxacyclic compounds
  • primary amines
  • secondary alcohols
  • secondary carboxylic acid amides
  • tetrahydrofurans
  • vinylogous amides
    • Substituents
  • carbonyl group
  • carboxylic acid
  • aromatic heteromonocyclic compound
  • pentose phosphate
  • amino acid or derivatives
  • amino acid
  • alpha-amino acid or derivatives
  • carboxylic acid derivative
  • 2-heteroaryl carboxamide
  • organic oxide
  • imidazole
  • organonitrogen compound
  • alpha-amino acid
  • organopnictogen compound
  • imidazole-4-carbonyl group
  • organoheterocyclic compound
  • azole
  • n-substituted imidazole
  • n-acyl-alpha amino acid or derivatives
  • alcohol
  • vinylogous amide
  • azacycle
  • n-acyl-alpha-amino acid
  • tetrahydrofuran
  • heteroaromatic compound
  • carboxamide group
  • organic pyrophosphate
  • oxacycle
  • secondary carboxylic acid amide
  • phosphoric acid ester
  • monoalkyl phosphate
  • aspartic acid or derivatives
  • secondary alcohol
  • dicarboxylic acid or derivatives
  • hydrocarbon derivative
  • primary amine
  • organic nitrogen compound
  • organic phosphoric acid derivative
  • amine
  • alkyl phosphate