DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:50:14 UTC
Update Date	2025-03-25 00:50:09 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02179036
Frequency	0.5
Structure
Chemical Formula	C₁₆H₂₀N₂O₆S
Molecular Mass	368.1042
SMILES	CSCCC(NC(=O)C(=O)NC(Cc1ccccc1)C(=O)O)C(=O)O
InChI Key	IJPLCHBYCWIPJH-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	peptides
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	alpha amino acid amides alpha amino acids amphetamines and derivatives benzene and substituted derivatives carbonyl compounds carboxylic acids dialkylthioethers dicarboxylic acids and derivatives fatty acyls hydrocarbon derivatives methionine and derivatives n-acyl-alpha amino acids organic oxides organonitrogen compounds organopnictogen compounds phenylalanine and derivatives phenylpropanoic acids secondary carboxylic acid amides sulfenyl compounds thia fatty acids
Substituents	fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid 3-phenylpropanoic-acid alpha-amino acid or derivatives organosulfur compound alpha peptide organic oxide organonitrogen compound alpha-amino acid organopnictogen compound amphetamine or derivatives n-acyl-alpha amino acid or derivatives sulfenyl compound alpha-amino acid amide n-acyl-alpha-amino acid dialkylthioether carboxamide group aromatic homomonocyclic compound secondary carboxylic acid amide thia fatty acid phenylalanine or derivatives organic oxygen compound thioether methionine or derivatives dicarboxylic acid or derivatives hydrocarbon derivative benzenoid organic nitrogen compound organooxygen compound

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