DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:18:31 UTC
Update Date	2025-03-21 18:35:39 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00106723
Frequency	25.2
Structure
Chemical Formula	C₁₂H₁₈N₄O₆
Molecular Mass	314.1226
SMILES	CC(NC(=O)c1ncn(C2CC(O)C(CO)O2)c1N)C(=O)O
InChI Key	CTKWAQPESJEBSX-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic acids and derivatives
Class	carboxylic acids and derivatives
Subclass	amino acids, peptides, and analogues
Direct Parent	n-acyl-alpha amino acids
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	2-heteroaryl carboxamides alanine and derivatives alpha amino acids amino acids azacyclic compounds carbonyl compounds carbonylimidazoles carboxylic acids heteroaromatic compounds hydrocarbon derivatives imidazoles monocarboxylic acids and derivatives monosaccharides n-substituted imidazoles organic oxides organopnictogen compounds oxacyclic compounds primary alcohols primary amines secondary alcohols secondary carboxylic acid amides tetrahydrofurans vinylogous amides
Substituents	carbonyl group carboxylic acid aromatic heteromonocyclic compound amino acid monosaccharide 2-heteroaryl carboxamide saccharide organic oxide imidazole organonitrogen compound alpha-amino acid organopnictogen compound imidazole-4-carbonyl group primary alcohol organoheterocyclic compound azole n-substituted imidazole alcohol vinylogous amide azacycle n-acyl-alpha-amino acid tetrahydrofuran heteroaromatic compound carboxamide group oxacycle secondary carboxylic acid amide monocarboxylic acid or derivatives organic oxygen compound secondary alcohol alanine or derivatives hydrocarbon derivative primary amine organic nitrogen compound amine organooxygen compound

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