DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:09:43 UTC
Update Date	2025-03-25 00:57:17 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02223842
Frequency	0.5
Structure
Chemical Formula	C₁₃H₁₆N₂O₁₀S
Molecular Mass	392.0526
SMILES	NC(CC(=O)O)C(=O)NC(Cc1ccc(O)c(OS(=O)(=O)O)c1)C(=O)O
InChI Key	PSSNEFPCNXRIHQ-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	1-hydroxy-2-unsubstituted benzenoids alpha amino acid amides alpha amino acids amphetamines and derivatives aspartic acid and derivatives carbonyl compounds carboxylic acids dicarboxylic acids and derivatives hydrocarbon derivatives monoalkylamines 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 sulfuric acid monoesters tyrosine and derivatives
Substituents	fatty acyl monocyclic benzene moiety sulfuric acid monoester carbonyl group carboxylic acid 3-phenylpropanoic-acid fatty amide 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives 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 tyrosine or derivatives alpha-amino acid amide n-acyl-alpha-amino acid carboxamide group n-acyl-amine aromatic homomonocyclic compound alpha-dipeptide secondary carboxylic acid amide phenylalanine or derivatives organic oxygen compound aspartic acid or derivatives dicarboxylic acid or derivatives sulfate-ester phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound phenoxy compound sulfuric acid ester organooxygen compound

Showing information for DMID02223842