DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:34:37 UTC
Update Date	2025-03-21 17:56:41 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00002931
Frequency	2129.5
Structure
Chemical Formula	C₁₈H₂₁N₇O₆
Molecular Mass	431.1553
SMILES	Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)NC(CC(=O)O)C(=O)O)cc1)N2
InChI Key	GOYGLRCIWSVCPG-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	aspartic acid and derivatives
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	alpha amino acids amino acids azacyclic compounds benzoyl derivatives carbonyl compounds carboxylic acids dicarboxylic acids and derivatives heteroaromatic compounds hippuric acids and derivatives hydrocarbon derivatives n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylalkylamines primary amines pterins and derivatives pyrimidones secondary alkylarylamines secondary carboxylic acid amides vinylogous amides
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid amino acid benzoyl pyrimidone benzamide 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 benzoic acid or derivatives secondary amine carboxamide group secondary aliphatic/aromatic amine secondary carboxylic acid amide organic oxygen compound aspartic acid or derivatives dicarboxylic acid or derivatives phenylalkylamine hydrocarbon derivative benzenoid primary amine organic nitrogen compound amine organooxygen compound

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