DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:14:24 UTC
Update Date	2025-03-21 18:33:35 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00096596
Frequency	28.6
Structure
Chemical Formula	C₁₀H₁₁NO₄
Molecular Mass	209.0688
SMILES	CC(C(=O)O)C(=O)c1cc(O)ccc1N
InChI Key	MDLUBAKVEOWTLM-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	1,3-dicarbonyl compounds 1-hydroxy-2-unsubstituted benzenoids amino acids aryl alkyl ketones benzoyl derivatives beta-hydroxy ketones beta-keto acids and derivatives carboxylic acids hydrocarbon derivatives monocarboxylic acids and derivatives organic oxides organopnictogen compounds phenylpropanes phenylpropanoic acids primary amines vinylogous amides
Substituents	beta-hydroxy ketone monocyclic benzene moiety carboxylic acid aryl alkyl ketone 3-phenylpropanoic-acid amino acid or derivatives amino acid benzoyl 1-hydroxy-2-unsubstituted benzenoid carboxylic acid derivative beta-keto acid phenylpropane organic oxide organonitrogen compound organopnictogen compound vinylogous amide aromatic homomonocyclic compound monocarboxylic acid or derivatives keto acid phenol hydrocarbon derivative benzenoid primary amine organic nitrogen compound 1,3-dicarbonyl compound amine alkyl-phenylketone

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