DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:00:28 UTC
Update Date	2025-03-25 00:53:50 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02202336
Frequency	0.5
Structure
Chemical Formula	C₁₂H₁₇N₂O₄S+
Molecular Mass	285.0904
SMILES	C[N+]1(S(=O)(=O)c2ccc(N)cc2)CCCC1C(=O)O
InChI Key	QOFRDHNQJQDRRR-UHFFFAOYSA-O
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic acids and derivatives
Class	carboxylic acids and derivatives
Subclass	amino acids, peptides, and analogues
Direct Parent	proline and derivatives
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	alpha amino acids amino acids azacyclic compounds benzenesulfonamides benzenesulfonyl compounds carbonyl compounds carboxylic acids hydrocarbon derivatives monocarboxylic acids and derivatives n-alkylpyrrolidines organic cations organic oxides organopnictogen compounds organosulfonic acids and derivatives primary amines pyrrolidine carboxylic acids sulfonyls
Substituents	organosulfonic acid or derivatives monocyclic benzene moiety carbonyl group carboxylic acid aromatic heteromonocyclic compound amino acid organosulfur compound organic oxide pyrrolidine carboxylic acid organonitrogen compound alpha-amino acid organopnictogen compound organic cation pyrrolidine organoheterocyclic compound benzenesulfonyl group proline or derivatives benzenesulfonamide azacycle n-alkylpyrrolidine monocarboxylic acid or derivatives sulfonyl pyrrolidine carboxylic acid or derivatives organic oxygen compound organic sulfonic acid or derivatives hydrocarbon derivative benzenoid primary amine organic nitrogen compound amine organooxygen compound

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