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	DMID02185699
Frequency	0.5
Structure
Chemical Formula	C₂₂H₂₄N₈O₇
Molecular Mass	512.1768
SMILES	Nc1nc(=O)c2nc(CNc3ccc(C(=O)CC(NC(=O)CCC(N)C(=O)O)C(=O)O)cc3)cnc2[nH]1
InChI Key	PBAJOCKTFOGYTP-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	dipeptides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	alkyl-phenylketones alpha amino acids amino acids aryl alkyl ketones azacyclic compounds benzoyl derivatives butyrophenones carboxylic acids dicarboxylic acids and derivatives gamma-keto acids and derivatives glutamine and derivatives heteroaromatic compounds hydrocarbon derivatives monoalkylamines n-acyl amines n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylalkylamines pterins and derivatives pyrazines pyrimidones secondary alkylarylamines secondary carboxylic acid amides vinylogous amides
Substituents	monocyclic benzene moiety carboxylic acid aryl alkyl ketone glutamine or derivatives amino acid or derivatives benzoyl alpha-amino acid or derivatives pteridine ketone organonitrogen compound alpha-amino acid organoheterocyclic compound n-acyl-alpha amino acid or derivatives vinylogous amide pterin azacycle n-acyl-alpha-amino acid heteroaromatic compound phenylketone secondary aliphatic/aromatic amine alpha-dipeptide secondary carboxylic acid amide keto acid dicarboxylic acid or derivatives hydrocarbon derivative primary aliphatic amine primary amine amine alkyl-phenylketone aryl ketone fatty acyl carbonyl group amino acid fatty amide pyrimidone pyrimidine organic oxide aromatic heteropolycyclic compound organopnictogen compound secondary amine carboxamide group n-acyl-amine gamma-keto acid butyrophenone organic oxygen compound pyrazine phenylalkylamine benzenoid organic nitrogen compound organooxygen compound

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