DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:42:02 UTC
Update Date	2025-03-25 00:47:13 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02160266
Frequency	0.5
Structure
Chemical Formula	C₂₁H₂₃N₇O₈
Molecular Mass	501.1608
SMILES	Nc1nc(=O)c2c([nH]1)NC(CC(=O)O)C(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)=N2
InChI Key	JUUQOKGCYOHTII-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	glutamic acid and derivatives
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	alpha amino acids amino acids azacyclic compounds benzoyl derivatives carbonyl compounds carboxylic acids delta amino acids and derivatives heteroaromatic compounds hippuric acids and derivatives hydrocarbon derivatives ketimines n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylalkylamines primary amines propargyl-type 1,3-dipolar organic compounds pterins and derivatives pyrimidones secondary alkylarylamines secondary carboxylic acid amides tricarboxylic acids and derivatives vinylogous amides
Substituents	ketimine monocyclic benzene moiety carbonyl group carboxylic acid amino acid imine benzoyl pyrimidone tricarboxylic acid or derivatives pteridine benzamide pyrimidine propargyl-type 1,3-dipolar organic compound organic oxide aromatic heteropolycyclic compound organonitrogen compound alpha-amino acid organopnictogen compound delta amino acid or derivatives organoheterocyclic compound n-acyl-alpha amino acid or derivatives vinylogous amide pterin azacycle n-acyl-alpha-amino acid hippuric acid or derivatives heteroaromatic compound benzoic acid or derivatives organic 1,3-dipolar compound glutamic acid or derivatives secondary amine carboxamide group secondary aliphatic/aromatic amine secondary carboxylic acid amide organic oxygen compound phenylalkylamine hydrocarbon derivative benzenoid primary amine organic nitrogen compound amine organooxygen compound

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