DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:22:33 UTC
Update Date	2025-03-25 01:01:59 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02252916
Frequency	0.5
Structure
Chemical Formula	C₁₃H₁₅NO₆
Molecular Mass	281.0899
SMILES	O=C(O)C(O)CCNC(C(=O)O)C(=O)c1ccccc1
InChI Key	JOOPVKLJVZENFP-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	1,3-dicarbonyl compounds alpha amino acids alpha hydroxy acids and derivatives amino acids aryl alkyl ketones benzoyl derivatives beta-hydroxy ketones beta-keto acids and derivatives carboxylic acids dialkylamines dicarboxylic acids and derivatives gamma amino acids and derivatives hydrocarbon derivatives monosaccharides organic oxides organopnictogen compounds phenylpropanoic acids secondary alcohols
Substituents	beta-hydroxy ketone monocyclic benzene moiety carboxylic acid aryl alkyl ketone 3-phenylpropanoic-acid amino acid or derivatives amino acid gamma amino acid or derivatives alpha-hydroxy acid benzoyl monosaccharide alpha-amino acid or derivatives carboxylic acid derivative beta-keto acid saccharide organic oxide organonitrogen compound alpha-amino acid organopnictogen compound alcohol secondary aliphatic amine hydroxy acid secondary amine aromatic homomonocyclic compound keto acid secondary alcohol dicarboxylic acid or derivatives hydrocarbon derivative benzenoid organic nitrogen compound 1,3-dicarbonyl compound alkyl-phenylketone amine

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