DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:56:58 UTC
Update Date	2025-03-21 18:05:08 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00054978
Frequency	63.5
Structure
Chemical Formula	C₂₄H₂₇N₇O₄
Molecular Mass	477.2125
SMILES	CN1c2c(nc(N)[nH]c2=O)NCC1CNc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1
InChI Key	BSDSKGNIKZFKJB-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	phenylalanine and derivatives
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	alpha amino acids amino acids amphetamines and derivatives azacyclic compounds benzoyl derivatives carbonyl compounds carboxylic acids dialkylarylamines heteroaromatic compounds hippuric acids and derivatives hydrocarbon derivatives imidolactams lactams monocarboxylic acids and derivatives n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylalkylamines phenylpropanoic acids primary amines pterins and derivatives pyrimidones secondary alkylarylamines secondary carboxylic acid amides vinylogous amides
Substituents	monocyclic benzene moiety carbonyl group lactam carboxylic acid 3-phenylpropanoic-acid amino acid benzoyl pyrimidone benzamide pyrimidine organic oxide aromatic heteropolycyclic compound tertiary aliphatic/aromatic amine organonitrogen compound alpha-amino acid organopnictogen compound dialkylarylamine imidolactam tertiary amine organoheterocyclic compound amphetamine or derivatives n-acyl-alpha amino acid or derivatives vinylogous amide pterin 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 monocarboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound phenylalkylamine hydrocarbon derivative benzenoid primary amine organic nitrogen compound amine organooxygen compound

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