DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:29:05 UTC
Update Date	2025-03-21 18:40:59 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00132015
Frequency	19.2
Structure
Chemical Formula	C₂₀H₂₂N₆O₈
Molecular Mass	474.1499
SMILES	Nc1nc(=O)c2c([nH]1)OCC(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)N2C=O
InChI Key	WWBBKQRFSMJVMC-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	alkyl aryl ethers 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 oxacyclic compounds phenylalkylamines primary amines pyrimidones secondary alkylarylamines secondary carboxylic acid amides tertiary carboxylic acid amides vinylogous amides vinylogous esters
Substituents	monocyclic benzene moiety carbonyl group ether carboxylic acid amino acid benzoyl pyrimidone alkyl aryl ether benzamide pyrimidine organic oxide aromatic heteropolycyclic compound tertiary carboxylic acid amide organonitrogen compound alpha-amino acid organopnictogen compound organoheterocyclic compound n-acyl-alpha amino acid or derivatives vinylogous amide azacycle n-acyl-alpha-amino acid vinylogous ester hippuric acid or derivatives heteroaromatic compound benzoic acid or derivatives glutamic acid or derivatives secondary amine carboxamide group secondary aliphatic/aromatic amine oxacycle secondary carboxylic acid amide organic oxygen compound dicarboxylic acid or derivatives phenylalkylamine hydrocarbon derivative benzenoid primary amine organic nitrogen compound amine organooxygen compound

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