DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:08:13 UTC
Update Date	2025-03-25 00:56:44 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02220392
Frequency	0.5
Structure
Chemical Formula	C₁₃H₁₈NO₃+
Molecular Mass	236.1281
SMILES	C[N+](C)(C)CC(=O)CC(=O)c1ccccc1O
InChI Key	XEJKXTBYMLIEHO-UHFFFAOYSA-O
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic oxygen compounds
Class	organooxygen compounds
Subclass	carbonyl compounds
Direct Parent	alkyl-phenylketones
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids alpha-amino ketones amines aryl alkyl ketones benzoyl derivatives butyrophenones gamma-amino ketones hydrocarbon derivatives organic cations organic oxides organic salts organopnictogen compounds phenylbutylamines tetraalkylammonium salts vinylogous acids
Substituents	monocyclic benzene moiety aryl alkyl ketone benzoyl 1-hydroxy-2-unsubstituted benzenoid organic oxide phenylbutylamine alpha-aminoketone organonitrogen compound organopnictogen compound organic cation organic salt gamma-aminoketone tetraalkylammonium salt quaternary ammonium salt 1-hydroxy-4-unsubstituted benzenoid butyrophenone aromatic homomonocyclic compound vinylogous acid phenol hydrocarbon derivative benzenoid organic nitrogen compound amine alkyl-phenylketone

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