DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:03:44 UTC
Update Date	2025-03-21 18:28:19 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00071099
Frequency	42.2
Structure
Chemical Formula	C₁₂H₁₈NO₆S+
Molecular Mass	304.0849
SMILES	C[N+](C)(C)C(Cc1ccc(OS(=O)(=O)O)cc1)C(=O)O
InChI Key	PUJNPLZNLWJQPB-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	alpha amino acids amines amphetamines and derivatives carbonyl compounds carboxylic acids hydrocarbon derivatives monocarboxylic acids and derivatives organic cations organic oxides organic salts organopnictogen compounds phenoxy compounds phenylpropanoic acids phenylsulfates sulfuric acid monoesters tetraalkylammonium salts
Substituents	monocyclic benzene moiety sulfuric acid monoester carbonyl group carboxylic acid 3-phenylpropanoic-acid phenylsulfate organic oxide alpha-amino acid organonitrogen compound organopnictogen compound arylsulfate organic cation organic salt amphetamine or derivatives organic sulfuric acid or derivatives tetraalkylammonium salt quaternary ammonium salt aromatic homomonocyclic compound monocarboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound sulfate-ester hydrocarbon derivative benzenoid organic nitrogen compound phenoxy compound sulfuric acid ester amine organooxygen compound

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