DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:56:51 UTC
Update Date	2025-03-25 00:52:28 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02194017
Frequency	0.5
Structure
Chemical Formula	C₁₈H₂₃N₇O₇S₂
Molecular Mass	513.11
SMILES	CN1c2c(nc(N)[nH]c2=O)NCC1CNc1ccc(C(=O)NC(CSS(=O)(=O)O)C(=O)O)cc1
InChI Key	NBGQHYRVUDJJRC-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 dialkylarylamines heteroaromatic compounds hydrocarbon derivatives imidolactams lactams monocarboxylic acids and derivatives n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylalkylamines primary amines pterins and derivatives pyrimidones s-alkyl thiosulfates secondary alkylarylamines secondary carboxylic acid amides sulfenyl compounds vinylogous amides
Substituents	carbonyl group lactam carboxylic acid amino acid or derivatives amino acid benzoyl pyrimidone alpha-amino acid or derivatives organosulfur compound carboxylic acid derivative pyrimidine organic oxide aromatic heteropolycyclic compound tertiary aliphatic/aromatic amine organonitrogen compound alpha-amino acid organopnictogen compound dialkylarylamine imidolactam tertiary amine organoheterocyclic compound n-acyl-alpha amino acid or derivatives vinylogous amide pterin sulfenyl compound azacycle n-acyl-alpha-amino acid hippuric acid or derivatives heteroaromatic compound secondary amine carboxamide group secondary aliphatic/aromatic amine s-alkyl thiosulfate secondary carboxylic acid amide monocarboxylic acid or derivatives organic oxygen compound cysteine or derivatives phenylalkylamine hydrocarbon derivative primary amine organic nitrogen compound amine organooxygen compound

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