DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:18:17 UTC
Update Date	2025-03-21 18:35:32 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00106128
Frequency	30.5
Structure
Chemical Formula	C₉H₁₂N₆O₄
Molecular Mass	268.092
SMILES	Nc1nc(=O)c2c([nH]1)NCC(C(=O)NCC(=O)O)N2
InChI Key	QSOZYKIAGYQEKE-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	acyl glycines
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	alpha amino acids amino acids azacyclic compounds beta amino acids and derivatives carbonyl compounds carboxylic acids dipeptides heteroaromatic compounds hydrocarbon derivatives monocarboxylic acids and derivatives organic oxides organopnictogen compounds primary amines pterins and derivatives pyrimidones secondary alkylarylamines secondary carboxylic acid amides vinylogous amides
Substituents	carbonyl group carboxylic acid amino acid pyrimidone alpha peptide pyrimidine organic oxide aromatic heteropolycyclic compound organonitrogen compound alpha-amino acid organopnictogen compound organoheterocyclic compound vinylogous amide pterin azacycle heteroaromatic compound secondary amine carboxamide group beta amino acid or derivatives n-acylglycine secondary aliphatic/aromatic amine alpha-dipeptide secondary carboxylic acid amide monocarboxylic acid or derivatives organic oxygen compound hydrocarbon derivative primary amine organic nitrogen compound amine organooxygen compound

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