DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:53:18 UTC
Update Date	2025-03-21 18:03:47 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00046479
Frequency	72.0
Structure
Chemical Formula	C₁₅H₂₁N₃O₆S₂
Molecular Mass	403.0872
SMILES	NC(CSSCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O
InChI Key	SVKRGDQBUYROCA-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 alpha amino acid amides alpha amino acids amphetamines and derivatives benzene and substituted derivatives carbonyl compounds carboxylic acids cysteine and derivatives dialkyldisulfides dicarboxylic acids and derivatives hydrocarbon derivatives monoalkylamines n-acyl-alpha amino acids organic oxides organonitrogen compounds organopnictogen compounds phenylalanine and derivatives phenylpropanoic acids secondary carboxylic acid amides sulfenyl compounds tyrosine and derivatives
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid 3-phenylpropanoic-acid 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives organosulfur compound organic oxide organonitrogen compound alpha-amino acid organopnictogen compound amphetamine or derivatives n-acyl-alpha amino acid or derivatives tyrosine or derivatives sulfenyl compound alpha-amino acid amide n-acyl-alpha-amino acid carboxamide group aromatic homomonocyclic compound alpha-dipeptide secondary carboxylic acid amide dialkyldisulfide phenylalanine or derivatives organic oxygen compound organic disulfide cysteine or derivatives dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound organooxygen compound

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