DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:56:25 UTC
Update Date	2025-03-21 18:04:56 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00053713
Frequency	60.2
Structure
Chemical Formula	C₁₈H₂₃N₇O₅
Molecular Mass	417.1761
SMILES	CC(O)C(NC(=O)c1ccc(NCC2CNc3[nH]c(N)nc(=O)c3N2)cc1)C(=O)O
InChI Key	PHQISRNNCIROEY-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	alpha amino acids amino acids azacyclic compounds benzoyl derivatives beta hydroxy acids and derivatives carbonyl compounds carboxylic acids heteroaromatic compounds hydrocarbon derivatives monocarboxylic acids and derivatives n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylalkylamines primary amines pterins and derivatives pyrimidones secondary alcohols 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 carboxylic acid derivative pyrimidine beta-hydroxy acid organic oxide aromatic heteropolycyclic compound organonitrogen compound alpha-amino acid organopnictogen compound organoheterocyclic compound n-acyl-alpha amino acid or derivatives alcohol vinylogous amide pterin azacycle n-acyl-alpha-amino acid hippuric acid or derivatives heteroaromatic compound hydroxy acid secondary amine carboxamide group secondary aliphatic/aromatic amine secondary carboxylic acid amide monocarboxylic acid or derivatives organic oxygen compound secondary alcohol phenylalkylamine hydrocarbon derivative primary amine organic nitrogen compound amine organooxygen compound

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