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	DMID02203408
Frequency	0.5
Structure
Chemical Formula	C₂₀H₂₀N₄O₆
Molecular Mass	412.1383
SMILES	O=C(O)CC(NC(=O)c1ccc(NCC2=Nc3cc(O)ccc3NC2)cc1)C(=O)O
InChI Key	JWDHZKWSZSVOET-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 hippuric acids and derivatives hydrocarbon derivatives ketimines n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylalkylamines propargyl-type 1,3-dipolar organic compounds quinoxalines secondary alkylarylamines secondary carboxylic acid amides
Substituents	ketimine monocyclic benzene moiety carbonyl group carboxylic acid amino acid imine benzoyl 1-hydroxy-2-unsubstituted benzenoid benzamide propargyl-type 1,3-dipolar organic compound 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 benzoic acid or derivatives organic 1,3-dipolar compound 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 organic nitrogen compound amine organooxygen compound

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