DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:41:34 UTC
Update Date	2025-03-21 17:59:06 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00018793
Frequency	219.4
Structure
Chemical Formula	C₁₂H₁₈NO₃+
Molecular Mass	224.1281
SMILES	C[N+](C)(C)C(Cc1cccc(O)c1)C(=O)O
InChI Key	PVSJLAFXDQOPHX-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	phenylalanine and derivatives
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids alpha amino acids amines amphetamines and derivatives benzene and substituted derivatives carbonyl compounds carboxylic acids hydrocarbon derivatives monocarboxylic acids and derivatives organic cations organic oxides organic salts organopnictogen compounds phenylpropanoic acids tetraalkylammonium salts
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid 3-phenylpropanoic-acid 1-hydroxy-2-unsubstituted benzenoid organic oxide alpha-amino acid organonitrogen compound organopnictogen compound organic cation organic salt amphetamine or derivatives tetraalkylammonium salt quaternary ammonium salt 1-hydroxy-4-unsubstituted benzenoid aromatic homomonocyclic compound monocarboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound phenol hydrocarbon derivative benzenoid organic nitrogen compound amine organooxygen compound

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