DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:53:03 UTC
Update Date	2025-03-21 18:03:41 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00045864
Frequency	73.2
Structure
Chemical Formula	C₁₀H₁₂N₂O₄
Molecular Mass	224.0797
SMILES	Nc1ccc(C(=O)CC(N)C(=O)O)cc1O
InChI Key	KMHNEIZAFDEMFS-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 amino acids amino acids aryl alkyl ketones benzoyl derivatives butyrophenones carboxylic acids gamma-keto acids and derivatives hydrocarbon derivatives monoalkylamines monocarboxylic acids and derivatives organic oxides organopnictogen compounds
Substituents	monocyclic benzene moiety carboxylic acid aryl alkyl ketone amino acid or derivatives amino acid benzoyl 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives carboxylic acid derivative organic oxide organonitrogen compound alpha-amino acid organopnictogen compound 1-hydroxy-4-unsubstituted benzenoid gamma-keto acid butyrophenone aromatic homomonocyclic compound monocarboxylic acid or derivatives keto acid phenol hydrocarbon derivative benzenoid primary aliphatic amine primary amine organic nitrogen compound amine alkyl-phenylketone

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