DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:36:10 UTC
Update Date	2025-03-21 17:57:14 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00006503
Frequency	793.7
Structure
Chemical Formula	C₁₁H₁₄N₂O₄
Molecular Mass	238.0954
SMILES	Nc1c(O)cccc1C(=O)CCC(N)C(=O)O
InChI Key	BCZLLJUJHPRMLF-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 amino fatty acids aryl alkyl ketones benzoyl derivatives butyrophenones carbocyclic fatty acids carboxylic acids hydrocarbon derivatives hydroxy fatty acids medium-chain fatty acids medium-chain hydroxy acids and derivatives monoalkylamines monocarboxylic acids and derivatives organic oxides organopnictogen compounds phenylbutylamines vinylogous amides
Substituents	fatty acyl 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 alpha-amino acid or derivatives carboxylic acid derivative medium-chain hydroxy acid organic oxide phenylbutylamine organonitrogen compound alpha-amino acid organopnictogen compound medium-chain fatty acid hydroxy fatty acid vinylogous amide 1-hydroxy-4-unsubstituted benzenoid amino fatty acid butyrophenone aromatic homomonocyclic compound monocarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid primary aliphatic amine primary amine organic nitrogen compound amine alkyl-phenylketone

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