DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:50:50 UTC
Update Date	2025-03-25 00:50:21 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02180420
Frequency	0.5
Structure
Chemical Formula	C₁₃H₁₈NO₃+
Molecular Mass	236.1281
SMILES	C[N+]1(C)C(C(=O)O)CC(O)C1c1ccccc1
InChI Key	HGTYAKQTGOTIKM-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	proline and derivatives
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1,2-aminoalcohols alpha amino acids aralkylamines azacyclic compounds benzene and substituted derivatives carbonyl compounds carboxylic acids hydrocarbon derivatives monocarboxylic acids and derivatives n-alkylpyrrolidines organic cations organic oxides organic salts organopnictogen compounds phenylpyrrolidines pyrroles pyrrolidine carboxylic acids secondary alcohols tetraalkylammonium salts
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid aromatic heteromonocyclic compound aralkylamine organic oxide pyrrolidine carboxylic acid alpha-amino acid organonitrogen compound organopnictogen compound organic cation organic salt pyrrolidine organoheterocyclic compound proline or derivatives alcohol tetraalkylammonium salt azacycle n-alkylpyrrolidine 1,2-aminoalcohol 2-phenylpyrrolidine quaternary ammonium salt monocarboxylic acid or derivatives pyrrolidine carboxylic acid or derivatives organic oxygen compound pyrrole secondary alcohol hydrocarbon derivative benzenoid organic nitrogen compound amine organooxygen compound

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