DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:00:57 UTC
Update Date	2025-03-25 00:54:00 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02203406
Frequency	0.5
Structure
Chemical Formula	C₂₂H₂₄N₄O₆
Molecular Mass	440.1696
SMILES	O=C(O)CC(NC(=O)c1ccc(N2CC3CNc4ccc(O)cc4NC3C2)cc1)C(=O)O
InChI Key	DIFCMPKYFOQQKH-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	1,4-diazepines 1-hydroxy-2-unsubstituted benzenoids alpha amino acids amino acids aminobenzamides aniline and substituted anilines azacyclic compounds benzodiazepines benzoyl derivatives carbonyl compounds carboxylic acids dialkylarylamines dicarboxylic acids and derivatives hippuric acids and derivatives hydrocarbon derivatives n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylpyrrolidines pyrroles secondary alkylarylamines secondary carboxylic acid amides
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid 1-phenylpyrrolidine amino acid benzoyl 1-hydroxy-2-unsubstituted benzenoid benzamide organic oxide aromatic heteropolycyclic compound tertiary aliphatic/aromatic amine organonitrogen compound alpha-amino acid organopnictogen compound dialkylarylamine pyrrolidine aminobenzoic acid or derivatives tertiary amine organoheterocyclic compound n-acyl-alpha amino acid or derivatives azacycle n-acyl-alpha-amino acid hippuric acid or derivatives aniline or substituted anilines benzodiazepine benzoic acid or derivatives secondary amine carboxamide group aminobenzamide secondary aliphatic/aromatic amine secondary carboxylic acid amide para-diazepine organic oxygen compound pyrrole aspartic acid or derivatives dicarboxylic acid or derivatives hydrocarbon derivative benzenoid organic nitrogen compound amine organooxygen compound

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