DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:08:23 UTC
Update Date	2025-03-21 18:30:28 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00082317
Frequency	35.1
Structure
Chemical Formula	C₁₅H₂₂N₃O₆S+
Molecular Mass	372.1224
SMILES	NC(=O)c1ccc[n+](C2OC(CSCCC(N)C(=O)O)C(O)C2O)c1
InChI Key	VKRHJBGZTVTJIT-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	alpha amino acids
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1,2-diols azacyclic compounds carbonyl compounds carboxylic acids dialkylthioethers fatty acyls heteroaromatic compounds hydrocarbon derivatives hydroxy fatty acids hydroxypyridines monoalkylamines monocarboxylic acids and derivatives monosaccharides nicotinamides organic cations organic oxides organonitrogen compounds organopnictogen compounds oxacyclic compounds primary carboxylic acid amides pyridinecarboxylic acids and derivatives secondary alcohols sulfenyl compounds tetrahydrofurans thia fatty acids vinylogous amides
Substituents	primary carboxylic acid amide pyridine carboxylic acid or derivatives fatty acyl carbonyl group carboxylic acid aromatic heteromonocyclic compound nicotinamide monosaccharide organosulfur compound saccharide organic oxide organonitrogen compound alpha-amino acid organopnictogen compound hydroxy fatty acid organic cation organoheterocyclic compound 1,2-diol alcohol vinylogous amide sulfenyl compound azacycle tetrahydrofuran dialkylthioether heteroaromatic compound hydroxypyridine carboxamide group oxacycle monocarboxylic acid or derivatives thia fatty acid pyridine organic oxygen compound thioether secondary alcohol hydrocarbon derivative primary aliphatic amine organic nitrogen compound organooxygen compound

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