DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:57:01 UTC
Update Date	2025-03-21 18:05:09 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00055105
Frequency	58.2
Structure
Chemical Formula	C₁₇H₁₅N₇O₆
Molecular Mass	413.1084
SMILES	Nc1nc(=O)c2nc(CNc3ccc(C(=O)NC(C(=O)O)C(=O)O)cc3)cnc2[nH]1
InChI Key	GKVHGGDOTHQDDB-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	benzenoids
Class	benzene and substituted derivatives
Subclass	benzoic acids and derivatives
Direct Parent	hippuric acids and derivatives
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1,3-dicarbonyl compounds alpha amino acids amino acids azacyclic compounds benzoyl derivatives carboxylic acids dicarboxylic acids and derivatives heteroaromatic compounds hydrocarbon derivatives n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylalkylamines primary amines pterins and derivatives pyrazines pyrimidones secondary alkylarylamines secondary carboxylic acid amides vinylogous amides
Substituents	carbonyl group carboxylic acid amino acid or derivatives amino acid benzoyl pyrimidone alpha-amino acid or derivatives pteridine carboxylic acid derivative pyrimidine organic oxide aromatic heteropolycyclic compound organonitrogen compound alpha-amino acid organopnictogen compound organoheterocyclic compound n-acyl-alpha amino acid or derivatives vinylogous amide pterin azacycle n-acyl-alpha-amino acid hippuric acid or derivatives heteroaromatic compound secondary amine carboxamide group secondary aliphatic/aromatic amine secondary carboxylic acid amide organic oxygen compound pyrazine dicarboxylic acid or derivatives phenylalkylamine hydrocarbon derivative primary amine organic nitrogen compound 1,3-dicarbonyl compound amine organooxygen compound

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