DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:23:26 UTC
Update Date	2025-03-21 18:38:03 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00118701
Frequency	22.0
Structure
Chemical Formula	C₁₄H₁₆N₆O₈
Molecular Mass	396.103
SMILES	Nc1ncnc2c1ncn2C1OC(C(=O)NC(CC(=O)O)C(=O)O)C(O)C1O
InChI Key	KQULARVMGJDRLL-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	nucleosides, nucleotides, and analogues
Class	purine nucleosides
Subclass	purine nucleosides
Direct Parent	purine nucleosides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1,2-diols alpha amino acids amino acids aspartic acid and derivatives azacyclic compounds carbonyl compounds carboxylic acids dicarboxylic acids and derivatives heteroaromatic compounds hydrocarbon derivatives imidazoles imidolactams monosaccharides n-acyl-alpha amino acids n-substituted imidazoles organic oxides organopnictogen compounds oxacyclic compounds primary amines purines and purine derivatives pyrimidines and pyrimidine derivatives secondary alcohols secondary carboxylic acid amides tetrahydrofurans
Substituents	carbonyl group carboxylic acid amino acid or derivatives amino acid monosaccharide alpha-amino acid or derivatives imidazopyrimidine carboxylic acid derivative pyrimidine saccharide organic oxide aromatic heteropolycyclic compound imidazole organonitrogen compound alpha-amino acid organopnictogen compound imidolactam organoheterocyclic compound azole 1,2-diol n-substituted imidazole n-acyl-alpha amino acid or derivatives alcohol azacycle n-acyl-alpha-amino acid tetrahydrofuran purine nucleoside heteroaromatic compound carboxamide group oxacycle secondary carboxylic acid amide organic oxygen compound aspartic acid or derivatives secondary alcohol dicarboxylic acid or derivatives hydrocarbon derivative primary amine purine organic nitrogen compound amine organooxygen compound

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