DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:53:35 UTC
Update Date	2025-03-25 00:51:23 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02186698
Frequency	0.5
Structure
Chemical Formula	C₁₁H₁₁NO₃S
Molecular Mass	237.046
SMILES	Nc1c(O)cccc1C(=O)C1CCC(=O)S1
InChI Key	XQNLUJGQTOMGEI-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic oxygen compounds
Class	organooxygen compounds
Subclass	carbonyl compounds
Direct Parent	alkyl-phenylketones
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids amino acids and derivatives aryl alkyl ketones benzoyl derivatives carbothioic s-lactones carboxylic acids and derivatives hydrocarbon derivatives organic oxides organopnictogen compounds primary amines thioesters thiolactones thiolanes vinylogous amides
Substituents	thiolane monocyclic benzene moiety aryl alkyl ketone aromatic heteromonocyclic compound amino acid or derivatives benzoyl 1-hydroxy-2-unsubstituted benzenoid carboxylic acid derivative organic oxide organonitrogen compound organopnictogen compound thiolactone organoheterocyclic compound carbothioic s-lactone vinylogous amide thiocarboxylic acid or derivatives thiocarboxylic acid ester 1-hydroxy-4-unsubstituted benzenoid phenol hydrocarbon derivative benzenoid primary amine organic nitrogen compound amine alkyl-phenylketone

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