DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:30:25 UTC
Update Date	2025-03-21 18:41:34 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00134990
Frequency	18.6
Structure
Chemical Formula	C₁₃H₁₇NO₄S
Molecular Mass	283.0878
SMILES	CS(=O)CCC(=O)NC(Cc1ccccc1)C(=O)O
InChI Key	QXPQFRPYUANMQQ-UHFFFAOYSA-N
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 amphetamines and derivatives benzene and substituted derivatives carbonyl compounds carboxylic acids hydrocarbon derivatives monocarboxylic acids and derivatives n-acyl-alpha amino acids organic oxides organonitrogen compounds organopnictogen compounds phenylpropanoic acids secondary carboxylic acid amides sulfinyl compounds sulfoxides
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid 3-phenylpropanoic-acid organosulfur compound organic oxide sulfinyl compound organonitrogen compound alpha-amino acid organopnictogen compound amphetamine or derivatives n-acyl-alpha amino acid or derivatives n-acyl-alpha-amino acid carboxamide group aromatic homomonocyclic compound secondary carboxylic acid amide monocarboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound sulfoxide hydrocarbon derivative benzenoid organic nitrogen compound organooxygen compound

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