DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:45:01 UTC
Update Date	2025-03-25 00:48:16 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02167132
Frequency	0.5
Structure
Chemical Formula	C₁₅H₂₃N₂O₇S+
Molecular Mass	375.122
SMILES	CC(C(=O)NC(Cc1ccc(OS(=O)(=O)O)cc1)C(=O)O)[N+](C)(C)C
InChI Key	PSZXYQMWGNSGBB-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	dipeptides
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	alanine and derivatives alpha amino acid amides alpha amino acids amines amphetamines and derivatives carbonyl compounds carboxylic acids hydrocarbon derivatives monocarboxylic acids and derivatives n-acyl-alpha amino acids organic cations organic oxides organic salts organopnictogen compounds phenoxy compounds phenylalanine and derivatives phenylpropanoic acids phenylsulfates secondary carboxylic acid amides sulfuric acid monoesters tetraalkylammonium salts
Substituents	monocyclic benzene moiety sulfuric acid monoester carbonyl group carboxylic acid 3-phenylpropanoic-acid alpha-amino acid or derivatives phenylsulfate organic oxide organonitrogen compound alpha-amino acid organopnictogen compound arylsulfate organic cation organic salt amphetamine or derivatives n-acyl-alpha amino acid or derivatives organic sulfuric acid or derivatives alpha-amino acid amide tetraalkylammonium salt n-acyl-alpha-amino acid quaternary ammonium salt carboxamide group aromatic homomonocyclic compound alpha-dipeptide secondary carboxylic acid amide monocarboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound alanine or derivatives sulfate-ester hydrocarbon derivative benzenoid organic nitrogen compound phenoxy compound sulfuric acid ester amine organooxygen compound

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