DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:53:31 UTC
Update Date	2025-03-25 00:51:22 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02186508
Frequency	0.5
Structure
Chemical Formula	C₁₃H₁₉NO₄
Molecular Mass	253.1314
SMILES	NCC(CC(=O)O)C(CO)Cc1cccc(O)c1
InChI Key	XVRXNIZVQSVDMC-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic acids and derivatives
Class	carboxylic acids and derivatives
Subclass	amino acids, peptides, and analogues
Direct Parent	gamma amino acids and derivatives
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids amino fatty acids branched fatty acids carbocyclic fatty acids carbonyl compounds carboxylic acids hydrocarbon derivatives hydroxy fatty acids medium-chain fatty acids medium-chain hydroxy acids and derivatives monoalkylamines monocarboxylic acids and derivatives organic oxides organonitrogen compounds organopnictogen compounds phenylbutylamines primary alcohols
Substituents	fatty acyl carbocyclic fatty acid monocyclic benzene moiety carbonyl group carboxylic acid gamma amino acid or derivatives 1-hydroxy-2-unsubstituted benzenoid fatty acid medium-chain hydroxy acid organic oxide phenylbutylamine organonitrogen compound organopnictogen compound medium-chain fatty acid hydroxy fatty acid primary alcohol alcohol 1-hydroxy-4-unsubstituted benzenoid amino fatty acid branched fatty acid aromatic homomonocyclic compound monocarboxylic acid or derivatives organic oxygen compound phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound organooxygen compound

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