DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:06:43 UTC
Update Date	2025-03-21 18:29:35 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00078293
Frequency	37.4
Structure
Chemical Formula	C₁₂H₁₅NO₅
Molecular Mass	253.095
SMILES	Nc1c(O)cccc1C(=O)CC(O)CCC(=O)O
InChI Key	JGERGRNHCIAOQI-UHFFFAOYSA-N
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 amino acids amino fatty acids aryl alkyl ketones benzoyl derivatives beta-hydroxy ketones butyrophenones carbocyclic fatty acids carboxylic acids hydrocarbon derivatives hydroxy fatty acids medium-chain fatty acids medium-chain hydroxy acids and derivatives monocarboxylic acids and derivatives organic oxides organopnictogen compounds primary amines secondary alcohols vinylogous amides
Substituents	fatty acyl beta-hydroxy ketone carbocyclic fatty acid monocyclic benzene moiety carboxylic acid aryl alkyl ketone amino acid or derivatives amino acid benzoyl 1-hydroxy-2-unsubstituted benzenoid fatty acid carboxylic acid derivative medium-chain hydroxy acid organic oxide organonitrogen compound organopnictogen compound medium-chain fatty acid hydroxy fatty acid alcohol vinylogous amide 1-hydroxy-4-unsubstituted benzenoid amino fatty acid butyrophenone aromatic homomonocyclic compound monocarboxylic acid or derivatives secondary alcohol phenol hydrocarbon derivative benzenoid primary amine organic nitrogen compound amine alkyl-phenylketone

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