DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:34:19 UTC
Update Date	2025-03-21 17:56:34 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00002212
Frequency	2749.6
Structure
Chemical Formula	C₉H₉NO₄
Molecular Mass	195.0532
SMILES	Nc1c(O)cccc1C(=O)CC(=O)O
InChI Key	QBCCGNKMQHQLCT-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 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 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 organic oxide organonitrogen compound organopnictogen compound vinylogous amide 1-hydroxy-4-unsubstituted benzenoid aromatic homomonocyclic compound monocarboxylic acid or derivatives keto acid phenol hydrocarbon derivative benzenoid primary amine organic nitrogen compound amine alkyl-phenylketone

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