DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:57:29 UTC
Update Date	2025-03-21 18:05:19 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00056176
Frequency	56.8
Structure
Chemical Formula	C₁₁H₁₄N₂O₇S
Molecular Mass	318.0522
SMILES	NC(CCC(=O)Nc1ccccc1OS(=O)(=O)O)C(=O)O
InChI Key	PTHSDIGKLRORKT-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	glutamine and derivatives
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	alpha amino acids anilides carbonyl compounds carboxylic acids fatty amides hydrocarbon derivatives monoalkylamines monocarboxylic acids and derivatives n-arylamides organic oxides organopnictogen compounds phenoxy compounds phenylsulfates secondary carboxylic acid amides sulfuric acid monoesters
Substituents	fatty acyl monocyclic benzene moiety sulfuric acid monoester carbonyl group carboxylic acid glutamine or derivatives fatty amide n-arylamide phenylsulfate organic oxide organonitrogen compound alpha-amino acid organopnictogen compound arylsulfate organic sulfuric acid or derivatives carboxamide group aromatic homomonocyclic compound anilide secondary carboxylic acid amide monocarboxylic acid or derivatives organic oxygen compound sulfate-ester hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound phenoxy compound sulfuric acid ester organooxygen compound

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