DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:02:03 UTC
Update Date	2025-03-25 00:54:23 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02205935
Frequency	0.5
Structure
Chemical Formula	C₁₅H₁₈N₂O₇S
Molecular Mass	370.0835
SMILES	NC(CCC(=O)NC(CSc1ccccc1C(=O)O)C(=O)O)C(=O)O
InChI Key	HXZJKZFRXLTDJJ-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	1-carboxy-2-haloaromatic compounds alkylarylthioethers alpha amino acids benzoic acids benzoyl derivatives carbonyl compounds cysteine and derivatives glutamine and derivatives hydrocarbon derivatives monoalkylamines n-acyl amines n-acyl-alpha amino acids o-sulfanylbenzoic acids organic oxides organonitrogen compounds organopnictogen compounds secondary carboxylic acid amides sulfenyl compounds thiophenol ethers thiophenols tricarboxylic acids and derivatives vinylogous thioesters
Substituents	fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid glutamine or derivatives fatty amide benzoyl tricarboxylic acid or derivatives alpha-amino acid or derivatives alkylarylthioether organosulfur compound aryl thioether organic oxide thiophenol o-sulfanylbenzoic acid thiophenol ether organonitrogen compound alpha-amino acid organopnictogen compound 1-carboxy-2-haloaromatic compound benzoic acid n-acyl-alpha amino acid or derivatives vinylogous thioester sulfenyl compound n-acyl-alpha-amino acid benzoic acid or derivatives carboxamide group o-sulfanylbenzoic acid or derivatives n-acyl-amine aromatic homomonocyclic compound alpha-dipeptide secondary carboxylic acid amide organic oxygen compound thioether cysteine or derivatives hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound organooxygen compound

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