DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:12:16 UTC
Update Date	2025-03-21 18:32:33 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00091434
Frequency	30.7
Structure
Chemical Formula	C₁₇H₁₉N₇O₄S
Molecular Mass	417.1219
SMILES	Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)NC(CS)C(=O)O)cc1)=N2
InChI Key	UQVIJLOSPYKNJD-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	alkylthiols alpha amino acids amino acids azacyclic compounds benzoyl derivatives carbonyl compounds carboxylic acids cysteine and derivatives heteroaromatic compounds hydrocarbon derivatives ketimines monocarboxylic acids and derivatives n-acyl-alpha amino acids organic oxides organopnictogen compounds organosulfur compounds phenylalkylamines primary amines propargyl-type 1,3-dipolar organic compounds pterins and derivatives pyrimidones secondary alkylarylamines secondary carboxylic acid amides vinylogous amides
Substituents	ketimine carbonyl group carboxylic acid amino acid or derivatives amino acid imine benzoyl pyrimidone alpha-amino acid or derivatives organosulfur compound pteridine carboxylic acid derivative pyrimidine propargyl-type 1,3-dipolar organic compound organic oxide aromatic heteropolycyclic compound organonitrogen compound alpha-amino acid organopnictogen compound organoheterocyclic compound n-acyl-alpha amino acid or derivatives vinylogous amide pterin azacycle n-acyl-alpha-amino acid hippuric acid or derivatives heteroaromatic compound organic 1,3-dipolar compound secondary amine carboxamide group secondary aliphatic/aromatic amine secondary carboxylic acid amide monocarboxylic acid or derivatives organic oxygen compound cysteine or derivatives phenylalkylamine hydrocarbon derivative primary amine organic nitrogen compound amine alkylthiol organooxygen compound

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