DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:00:59 UTC
Update Date	2025-03-25 00:54:01 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02203501
Frequency	0.5
Structure
Chemical Formula	C₁₃H₁₇NO₄
Molecular Mass	251.1158
SMILES	O=C(O)CCNCCCC(=O)c1ccc(O)cc1
InChI Key	HKTZCUBPSCMOKE-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 amino acids aryl alkyl ketones benzoyl derivatives beta amino acids and derivatives butyrophenones carboxylic acids dialkylamines hydrocarbon derivatives monocarboxylic acids and derivatives organic oxides organopnictogen compounds phenylbutylamines
Substituents	monocyclic benzene moiety carboxylic acid aryl alkyl ketone amino acid or derivatives amino acid benzoyl 1-hydroxy-2-unsubstituted benzenoid carboxylic acid derivative organic oxide phenylbutylamine organonitrogen compound organopnictogen compound secondary aliphatic amine secondary amine beta amino acid or derivatives butyrophenone aromatic homomonocyclic compound monocarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid organic nitrogen compound alkyl-phenylketone amine

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