DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:16:06 UTC
Update Date	2025-03-25 00:59:35 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02238063
Frequency	0.5
Structure
Chemical Formula	C₂₀H₁₈N₄O₇
Molecular Mass	426.1175
SMILES	O=C(O)CC(NC(=O)c1ccc(NCc2cnc3cc(O)c(O)cc3n2)cc1)C(=O)O
InChI Key	ZGSNMQGKERQWFZ-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-hydroxy-2-unsubstituted benzenoids alpha amino acids amino acids azacyclic compounds benzoyl derivatives carbonyl compounds carboxylic acids diazanaphthalenes dicarboxylic acids and derivatives heteroaromatic compounds hippuric acids and derivatives hydrocarbon derivatives n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylalkylamines pyrazines quinoxalines secondary alkylarylamines secondary carboxylic acid amides
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid amino acid benzoyl 1-hydroxy-2-unsubstituted benzenoid benzamide organic oxide diazanaphthalene aromatic heteropolycyclic compound organonitrogen compound alpha-amino acid organopnictogen compound organoheterocyclic compound n-acyl-alpha amino acid or derivatives quinoxaline 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 pyrazine aspartic acid or derivatives dicarboxylic acid or derivatives phenylalkylamine hydrocarbon derivative benzenoid organic nitrogen compound amine organooxygen compound

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