DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:15:19 UTC
Update Date	2025-03-25 00:59:17 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02236294
Frequency	0.5
Structure
Chemical Formula	C₁₄H₂₀N₂O₇S₂
Molecular Mass	392.0712
SMILES	CSCCC(N)C(=O)NC(Cc1ccc(OS(=O)(=O)O)cc1)C(=O)O
InChI Key	WSPGUOBVUPEDPP-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	dipeptides
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	alpha amino acid amides alpha amino acids amphetamines and derivatives carbonyl compounds carboxylic acids dialkylthioethers hydrocarbon derivatives methionine and derivatives monoalkylamines monocarboxylic acids and derivatives n-acyl amines n-acyl-alpha amino acids organic oxides organonitrogen compounds organopnictogen compounds phenoxy compounds phenylalanine and derivatives phenylpropanoic acids phenylsulfates secondary carboxylic acid amides sulfenyl compounds sulfuric acid monoesters
Substituents	fatty acyl monocyclic benzene moiety sulfuric acid monoester carbonyl group carboxylic acid 3-phenylpropanoic-acid fatty amide alpha-amino acid or derivatives organosulfur compound phenylsulfate organic oxide organonitrogen compound alpha-amino acid organopnictogen compound arylsulfate amphetamine or derivatives n-acyl-alpha amino acid or derivatives organic sulfuric acid or derivatives sulfenyl compound alpha-amino acid amide n-acyl-alpha-amino acid dialkylthioether carboxamide group n-acyl-amine aromatic homomonocyclic compound alpha-dipeptide secondary carboxylic acid amide monocarboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound thioether methionine or derivatives sulfate-ester hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound phenoxy compound sulfuric acid ester organooxygen compound

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