DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:15:35 UTC
Update Date	2025-03-21 18:34:09 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00099459
Frequency	27.6
Structure
Chemical Formula	C₁₁H₁₃NO₅
Molecular Mass	239.0794
SMILES	Nc1c(O)cccc1C(=O)CCC(O)C(=O)O
InChI Key	MAQARYYSXTYRBV-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 alpha hydroxy acids and derivatives amino acids amino fatty acids aryl alkyl ketones benzoyl derivatives 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 monosaccharides organic oxides organopnictogen compounds primary amines secondary alcohols vinylogous amides
Substituents	fatty acyl carbocyclic fatty acid monocyclic benzene moiety carboxylic acid aryl alkyl ketone amino acid or derivatives amino acid alpha-hydroxy acid benzoyl 1-hydroxy-2-unsubstituted benzenoid monosaccharide fatty acid carboxylic acid derivative medium-chain hydroxy acid saccharide organic oxide organonitrogen compound organopnictogen compound medium-chain fatty acid hydroxy fatty acid alcohol vinylogous amide hydroxy acid 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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