DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:48:56 UTC
Update Date	2025-03-25 00:49:42 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02176067
Frequency	0.5
Structure
Chemical Formula	C₁₂H₁₅NO₆
Molecular Mass	269.0899
SMILES	Nc1c(O)cccc1C(=O)CC(C(=O)O)C(O)CO
InChI Key	NPDSNHRWBNTTJT-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	1,2-diols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids amino acids aryl alkyl ketones benzoyl derivatives beta hydroxy acids and derivatives butyrophenones carboxylic acids gamma-keto acids and derivatives hydrocarbon derivatives monocarboxylic acids and derivatives organic oxides organopnictogen compounds primary alcohols primary amines secondary alcohols vinylogous amides
Substituents	monocyclic benzene moiety carboxylic acid aryl alkyl ketone amino acid or derivatives amino acid benzoyl 1-hydroxy-2-unsubstituted benzenoid carboxylic acid derivative beta-hydroxy acid organic oxide organonitrogen compound organopnictogen compound primary alcohol 1,2-diol alcohol vinylogous amide hydroxy acid 1-hydroxy-4-unsubstituted benzenoid gamma-keto acid butyrophenone aromatic homomonocyclic compound monocarboxylic acid or derivatives keto acid secondary alcohol phenol hydrocarbon derivative benzenoid primary amine organic nitrogen compound amine alkyl-phenylketone

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