DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:15:47 UTC
Update Date	2025-03-21 18:34:16 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00099972
Frequency	27.4
Structure
Chemical Formula	C₁₄H₁₈N₂O₉S
Molecular Mass	390.0733
SMILES	NC(CCC(=O)NC(Cc1ccc(OS(=O)(=O)O)cc1)C(=O)O)C(=O)O
InChI Key	ZJNOUTCGBATMGA-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 acids amphetamines and derivatives carbonyl compounds carboxylic acids dicarboxylic acids and derivatives glutamine 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
Substituents	fatty acyl monocyclic benzene moiety sulfuric acid monoester carbonyl group carboxylic acid glutamine or derivatives 3-phenylpropanoic-acid fatty amide 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 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 dicarboxylic acid or derivatives sulfate-ester hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound phenoxy compound sulfuric acid ester organooxygen compound

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