DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:05:19 UTC
Update Date	2025-03-25 00:55:40 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02213672
Frequency	0.5
Structure
Chemical Formula	C₂₀H₂₄N₆O₆S
Molecular Mass	476.1478
SMILES	CN1c2c(nc(N)[nH]c2=O)SCC1CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChI Key	XGLOLGJEUNSICW-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	1,4-thiazines alkylarylthioethers alpha amino acids amino acids azacyclic compounds benzoyl derivatives carbonyl compounds carboxylic acids dialkylarylamines dicarboxylic acids and derivatives heteroaromatic compounds hippuric acids and derivatives hydrocarbon derivatives lactams n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylalkylamines primary amines pyrimidones secondary alkylarylamines secondary carboxylic acid amides vinylogous thioesters
Substituents	monocyclic benzene moiety carbonyl group lactam carboxylic acid amino acid benzoyl pyrimidone alkylarylthioether benzamide aryl thioether pyrimidine organic oxide aromatic heteropolycyclic compound tertiary aliphatic/aromatic amine organonitrogen compound alpha-amino acid organopnictogen compound dialkylarylamine tertiary amine organoheterocyclic compound n-acyl-alpha amino acid or derivatives vinylogous thioester para-thiazine azacycle n-acyl-alpha-amino acid hippuric acid or derivatives heteroaromatic compound benzoic acid or derivatives glutamic acid or derivatives secondary amine carboxamide group secondary aliphatic/aromatic amine secondary carboxylic acid amide organic oxygen compound thioether dicarboxylic acid or derivatives phenylalkylamine hydrocarbon derivative benzenoid primary amine organic nitrogen compound amine organooxygen compound

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