DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:45:52 UTC
Update Date	2025-03-21 18:00:40 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00028693
Frequency	131.0
Structure
Chemical Formula	C₁₈H₂₁N₇O₆
Molecular Mass	431.1553
SMILES	Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)NC(CO)C(=O)O)cc1)N2C=O
InChI Key	XHPIYBQJEXOIIR-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 alcohols primary amines pterins and derivatives pyrimidones secondary alkylarylamines secondary carboxylic acid amides serine and derivatives tertiary 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 tertiary carboxylic acid amide organonitrogen compound alpha-amino acid organopnictogen compound primary alcohol 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 phenylalkylamine hydrocarbon derivative primary amine organic nitrogen compound serine or derivatives amine organooxygen compound

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