DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:02:10 UTC
Update Date	2025-03-25 00:54:25 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02206179
Frequency	0.5
Structure
Chemical Formula	C₁₈H₂₅N₃O₇S
Molecular Mass	427.1413
SMILES	NC(CCSCCNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)C(=O)O
InChI Key	YZECUDIJDCMSAA-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	glutamic acid and derivatives
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	alpha amino acids amino acids benzoyl derivatives carbonyl compounds carboxylic acids dialkylthioethers fatty acyls hippuric acids and derivatives hydrocarbon derivatives monoalkylamines n-acyl-alpha amino acids organic oxides organopnictogen compounds phenylalkylamines secondary alkylarylamines secondary carboxylic acid amides sulfenyl compounds thia fatty acids tricarboxylic acids and derivatives
Substituents	fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid amino acid benzoyl tricarboxylic acid or derivatives organosulfur compound benzamide organic oxide organonitrogen compound alpha-amino acid organopnictogen compound n-acyl-alpha amino acid or derivatives sulfenyl compound n-acyl-alpha-amino acid dialkylthioether hippuric acid or derivatives benzoic acid or derivatives glutamic acid or derivatives secondary amine carboxamide group secondary aliphatic/aromatic amine aromatic homomonocyclic compound secondary carboxylic acid amide thia fatty acid organic oxygen compound thioether phenylalkylamine hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound amine organooxygen compound

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