DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:45:10 UTC
Update Date	2025-03-21 18:00:24 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00027052
Frequency	140.8
Structure
Chemical Formula	C₁₁H₁₃NO₅
Molecular Mass	239.0794
SMILES	Nc1c(O)cccc1C(=O)CC(O)CC(=O)O
InChI Key	KXZUATKWUVJZCN-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 acids and 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 beta-hydroxy acid 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

Showing information for DMID00027052