DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:53:12 UTC
Update Date	2025-03-25 00:51:15 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02185790
Frequency	0.5
Structure
Chemical Formula	C₁₉H₁₉N₇O₅S
Molecular Mass	457.1168
SMILES	Nc1nc(S)nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc12
InChI Key	MKVHILMESANFFM-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	glutamic acid and derivatives
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	alpha amino acids amino acids azacyclic compounds benzoyl derivatives carbonyl compounds carboxylic acids dicarboxylic acids and derivatives heteroaromatic compounds hippuric acids and derivatives hydrocarbon derivatives imidolactams n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylalkylamines primary amines pteridines and derivatives pyrazines pyrimidines and pyrimidine derivatives secondary alkylarylamines secondary carboxylic acid amides thiols
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid amino acid benzoyl organosulfur compound pteridine benzamide pyrimidine organic oxide aromatic heteropolycyclic compound organonitrogen compound alpha-amino acid organopnictogen compound imidolactam organoheterocyclic compound n-acyl-alpha amino acid or derivatives azacycle n-acyl-alpha-amino acid hippuric acid or derivatives heteroaromatic compound benzoic acid or derivatives arylthiol glutamic acid or derivatives secondary amine carboxamide group secondary aliphatic/aromatic amine secondary carboxylic acid amide organic oxygen compound pyrazine dicarboxylic acid or derivatives phenylalkylamine hydrocarbon derivative benzenoid primary amine organic nitrogen compound amine organooxygen compound

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