DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:03:16 UTC
Update Date	2025-03-25 00:54:49 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02208746
Frequency	0.5
Structure
Chemical Formula	C₁₃H₁₇NO₄
Molecular Mass	251.1158
SMILES	CC(C(=O)O)c1ccc(C(CN)CC(=O)O)cc1
InChI Key	RUYRWSALFILMMN-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	aromatic monoterpenoids benzene and substituted derivatives carbonyl compounds carboxylic acids dicarboxylic acids and derivatives hydrocarbon derivatives monoalkylamines monocyclic monoterpenoids organic oxides organonitrogen compounds organopnictogen compounds phenylpropanoic acids
Substituents	monoterpenoid monocyclic benzene moiety carbonyl group monocyclic monoterpenoid carboxylic acid 3-phenylpropanoic-acid gamma amino acid or derivatives p-cymene aromatic homomonocyclic compound organic oxide organic oxygen compound 2-phenylpropanoic-acid organonitrogen compound dicarboxylic acid or derivatives organopnictogen compound hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound organooxygen compound aromatic monoterpenoid

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