DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:56:27 UTC
Update Date	2025-03-21 18:04:57 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00053786
Frequency	65.3
Structure
Chemical Formula	C₂₄H₂₇N₇O₅
Molecular Mass	493.2074
SMILES	CN1c2c(nc(N)[nH]c2=O)NCC1CNc1ccc(C(=O)NC(Cc2ccc(O)cc2)C(=O)O)cc1
InChI Key	WTACWSHQKWSOHJ-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	tyrosine and derivatives
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 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 phenylalanine and derivatives phenylalkylamines phenylpropanoic acids primary amines pterins and derivatives pyrimidones secondary alkylarylamines secondary carboxylic acid amides vinylogous amides
Substituents	monocyclic benzene moiety lactam carboxylic acid benzoyl organonitrogen compound alpha-amino acid organoheterocyclic compound n-acyl-alpha amino acid or derivatives vinylogous amide pterin tyrosine or derivatives azacycle n-acyl-alpha-amino acid heteroaromatic compound secondary aliphatic/aromatic amine secondary carboxylic acid amide phenol hydrocarbon derivative primary amine amine carbonyl group 3-phenylpropanoic-acid amino acid 1-hydroxy-2-unsubstituted benzenoid pyrimidone benzamide pyrimidine organic oxide aromatic heteropolycyclic compound tertiary aliphatic/aromatic amine organopnictogen compound dialkylarylamine imidolactam tertiary amine amphetamine or derivatives hippuric acid or derivatives benzoic acid or derivatives secondary amine carboxamide group monocarboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound phenylalkylamine benzenoid organic nitrogen compound organooxygen compound

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