DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:42:33 UTC
Update Date	2025-03-25 00:47:24 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02161415
Frequency	0.5
Structure
Chemical Formula	C₁₉H₂₄N₈O₄S
Molecular Mass	460.1641
SMILES	NCCSCC(NC(=O)c1ccc(NCC2=Nc3c([nH]c(N)nc3=O)NC2)cc1)C(=O)O
InChI Key	OZFWBVOWZZDUOH-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	alpha amino acids amino acids azacyclic compounds benzoyl derivatives carbonyl compounds carboxylic acids cysteine and derivatives dialkylthioethers heteroaromatic compounds hydrocarbon derivatives ketimines monoalkylamines monocarboxylic acids and derivatives n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylalkylamines propargyl-type 1,3-dipolar organic compounds pterins and derivatives pyrimidones secondary alkylarylamines secondary carboxylic acid amides sulfenyl compounds vinylogous amides
Substituents	carboxylic acid amino acid or derivatives benzoyl alpha-amino acid or derivatives pteridine organonitrogen compound alpha-amino acid organoheterocyclic compound n-acyl-alpha amino acid or derivatives vinylogous amide pterin sulfenyl compound azacycle n-acyl-alpha-amino acid dialkylthioether heteroaromatic compound organic 1,3-dipolar compound secondary aliphatic/aromatic amine secondary carboxylic acid amide thioether cysteine or derivatives hydrocarbon derivative primary aliphatic amine primary amine amine ketimine carbonyl group amino acid imine pyrimidone organosulfur compound carboxylic acid derivative pyrimidine propargyl-type 1,3-dipolar organic compound organic oxide aromatic heteropolycyclic compound organopnictogen compound hippuric acid or derivatives secondary amine carboxamide group monocarboxylic acid or derivatives organic oxygen compound phenylalkylamine organic nitrogen compound organooxygen compound

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