DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:50:57 UTC
Update Date	2025-03-25 00:50:24 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02180699
Frequency	0.5
Structure
Chemical Formula	C₁₆H₂₂N₂O₇S
Molecular Mass	386.1148
SMILES	COc1cc(CSCC(NC(=O)CCC(N)C(=O)O)C(=O)O)ccc1O
InChI Key	FADYWHLBHXFSOI-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-hydroxy-2-unsubstituted benzenoids alkyl aryl ethers alpha amino acids anisoles carbonyl compounds carboxylic acids cysteine and derivatives dialkylthioethers dicarboxylic acids and derivatives glutamine and derivatives hydrocarbon derivatives methoxybenzenes methoxyphenols monoalkylamines n-acyl amines n-acyl-alpha amino acids organic oxides organonitrogen compounds organopnictogen compounds phenoxy compounds secondary carboxylic acid amides sulfenyl compounds
Substituents	fatty acyl phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid glutamine or derivatives fatty amide 1-hydroxy-2-unsubstituted benzenoid methoxyphenol alpha-amino acid or derivatives alkyl aryl ether organosulfur compound organic oxide organonitrogen compound alpha-amino acid organopnictogen compound n-acyl-alpha amino acid or derivatives sulfenyl compound n-acyl-alpha-amino acid dialkylthioether carboxamide group methoxybenzene n-acyl-amine aromatic homomonocyclic compound alpha-dipeptide secondary carboxylic acid amide organic oxygen compound thioether anisole cysteine or derivatives dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound phenoxy compound organooxygen compound

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