DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:15:21 UTC
Update Date	2025-03-25 00:59:19 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02236402
Frequency	0.5
Structure
Chemical Formula	C₁₃H₁₈NO₄+
Molecular Mass	252.123
SMILES	C[N+](C)(C)C(C(=O)O)C(=O)OCc1ccccc1
InChI Key	KYKDWBXDPRRTOG-UHFFFAOYSA-O
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic acids and derivatives
Class	carboxylic acids and derivatives
Subclass	amino acids, peptides, and analogues
Direct Parent	alpha amino acid esters
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	1,3-dicarbonyl compounds alpha amino acids amines benzyloxycarbonyls carboxylic acid esters carboxylic acids dicarboxylic acids and derivatives hydrocarbon derivatives organic cations organic oxides organic salts organopnictogen compounds tetraalkylammonium salts
Substituents	benzyloxycarbonyl monocyclic benzene moiety carbonyl group carboxylic acid organic oxide alpha-amino acid organonitrogen compound organopnictogen compound organic cation organic salt tetraalkylammonium salt alpha-amino acid ester quaternary ammonium salt aromatic homomonocyclic compound organic oxygen compound carboxylic acid ester dicarboxylic acid or derivatives hydrocarbon derivative benzenoid organic nitrogen compound 1,3-dicarbonyl compound amine organooxygen compound

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