DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:51:16 UTC
Update Date	2025-03-25 00:50:31 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02181431
Frequency	0.5
Structure
Chemical Formula	C₁₃H₁₃NO₅
Molecular Mass	263.0794
SMILES	O=C(O)CNC(=Cc1ccccc1)C(=O)CC(=O)O
InChI Key	UFSCASMPOJCTQU-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	cinnamic acids and derivatives
Subclass	cinnamic acids and derivatives
Direct Parent	cinnamic acids and derivatives
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	acryloyl compounds alpha amino acids alpha-branched alpha,beta-unsaturated ketones amino acids amino fatty acids benzene and substituted derivatives beta-hydroxy ketones beta-keto acids and derivatives carbocyclic fatty acids carboxylic acids dialkylamines dicarboxylic acids and derivatives enones fatty acyls hydrocarbon derivatives medium-chain keto acids and derivatives organic oxides organopnictogen compounds b'-hydroxy-alpha,beta-unsaturated ketones
Substituents	fatty acyl beta-hydroxy ketone carbocyclic fatty acid monocyclic benzene moiety carbonyl group carboxylic acid amino acid or derivatives amino acid b'-hydroxy-alpha,beta-unsaturated-ketone alpha-amino acid or derivatives alpha,beta-unsaturated ketone carboxylic acid derivative beta-keto acid ketone cinnamic acid or derivatives organic oxide organonitrogen compound alpha-amino acid organopnictogen compound enone alpha-branched alpha,beta-unsaturated-ketone secondary aliphatic amine secondary amine amino fatty acid aromatic homomonocyclic compound organic oxygen compound keto acid dicarboxylic acid or derivatives hydrocarbon derivative benzenoid acryloyl-group organic nitrogen compound organooxygen compound amine medium-chain keto acid

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