DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:25:28 UTC
Update Date	2025-03-21 18:38:59 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00123413
Frequency	20.9
Structure
Chemical Formula	C₁₉H₂₃N₇O₅S
Molecular Mass	461.1481
SMILES	CS(=O)CCC(NC(=O)c1ccc(NCC2=Nc3c([nH]c(N)nc3=O)NC2)cc1)C(=O)O
InChI Key	SJHLXKXHAGWUJE-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 fatty acyls heteroaromatic compounds hydrocarbon derivatives ketimines monocarboxylic acids and derivatives n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylalkylamines primary amines propargyl-type 1,3-dipolar organic compounds pterins and derivatives pyrimidones secondary alkylarylamines secondary carboxylic acid amides sulfinyl compounds sulfoxides thia fatty acids vinylogous amides
Substituents	carboxylic acid amino acid or derivatives benzoyl alpha-amino acid or derivatives pteridine sulfinyl compound organonitrogen compound alpha-amino acid organoheterocyclic compound n-acyl-alpha amino acid or derivatives vinylogous amide pterin azacycle n-acyl-alpha-amino acid heteroaromatic compound organic 1,3-dipolar compound secondary aliphatic/aromatic amine secondary carboxylic acid amide sulfoxide hydrocarbon derivative primary amine amine fatty acyl 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 thia fatty acid organic oxygen compound phenylalkylamine organic nitrogen compound organooxygen compound

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