DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:28:47 UTC
Update Date	2025-03-21 18:40:49 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00131326
Frequency	19.3
Structure
Chemical Formula	C₁₂H₁₃NO₅
Molecular Mass	251.0794
SMILES	COc1cc(C=CC(=O)C(N)C(=O)O)ccc1O
InChI Key	QIOVDSLSXPDKRU-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	cinnamic acids and derivatives
Subclass	hydroxycinnamic acids and derivatives
Direct Parent	hydroxycinnamic acids
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	1,3-dicarbonyl compounds 1-hydroxy-2-unsubstituted benzenoids acryloyl compounds alkyl aryl ethers alpha amino acids amino fatty acids anisoles beta-hydroxy ketones beta-keto acids and derivatives carbocyclic fatty acids carboxylic acids enones fatty acyls hydrocarbon derivatives hydroxy fatty acids medium-chain keto acids and derivatives methoxybenzenes methoxyphenols monoalkylamines monocarboxylic acids and derivatives organic oxides organonitrogen compounds organopnictogen compounds phenoxy compounds b'-hydroxy-alpha,beta-unsaturated ketones
Substituents	fatty acyl beta-hydroxy ketone carbocyclic fatty acid phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid b'-hydroxy-alpha,beta-unsaturated-ketone 1-hydroxy-2-unsubstituted benzenoid methoxyphenol alpha-amino acid or derivatives alkyl aryl ether alpha,beta-unsaturated ketone carboxylic acid derivative beta-keto acid ketone organic oxide organonitrogen compound alpha-amino acid organopnictogen compound hydroxy fatty acid enone amino fatty acid methoxybenzene hydroxycinnamic acid aromatic homomonocyclic compound monocarboxylic acid or derivatives organic oxygen compound anisole keto acid phenol hydrocarbon derivative benzenoid acryloyl-group primary aliphatic amine organic nitrogen compound 1,3-dicarbonyl compound phenoxy compound organooxygen compound medium-chain keto acid

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