DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:53:10 UTC
Update Date	2025-03-25 00:51:15 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02185701
Frequency	0.5
Structure
Chemical Formula	C₂₀H₂₂N₈O₆
Molecular Mass	470.1662
SMILES	Nc1nc(=O)c2nc(CNc3ccc(C(=O)NC(CCCNC(=O)O)C(=O)O)cc3)cnc2[nH]1
InChI Key	ZSCUOOZABPYZFT-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	benzenoids
Class	benzene and substituted derivatives
Subclass	benzoic acids and derivatives
Direct Parent	hippuric acids and derivatives
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	alpha amino acids amino acids azacyclic compounds benzoyl derivatives carbamic acids carbonyl compounds carboxylic acids heteroaromatic compounds hydrocarbon derivatives monocarboxylic acids and derivatives n-acyl-alpha amino acids organic carbonic acids and derivatives organic oxides organopnictogen compounds phenylalkylamines primary amines pterins and derivatives pyrazines pyrimidones secondary alkylarylamines secondary carboxylic acid amides vinylogous amides
Substituents	carbonyl group carboxylic acid carbamic acid amino acid or derivatives amino acid benzoyl pyrimidone alpha-amino acid or derivatives pteridine carboxylic acid derivative 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 carbonic acid derivative azacycle n-acyl-alpha-amino acid hippuric acid or derivatives heteroaromatic compound secondary amine carboxamide group secondary aliphatic/aromatic amine secondary carboxylic acid amide monocarboxylic acid or derivatives organic oxygen compound pyrazine phenylalkylamine hydrocarbon derivative primary amine organic nitrogen compound amine organooxygen compound

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