DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:55:48 UTC
Update Date	2025-03-25 00:52:07 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02191670
Frequency	0.5
Structure
Chemical Formula	C₁₈H₂₅N₃O₇S
Molecular Mass	427.1413
SMILES	CC(=O)NC(CSCCC(N)C(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChI Key	LFQXCKCNKZNRHP-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 acetamides alpha amino acid amides alpha amino acids amphetamines and derivatives benzene and substituted derivatives carbonyl compounds carboxylic acids cysteine and derivatives dialkylthioethers dicarboxylic acids and derivatives fatty acyls hydrocarbon derivatives hydroxy fatty acids monoalkylamines 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 tyrosine and derivatives
Substituents	fatty acyl 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 hydroxy fatty acid acetamide amphetamine or derivatives n-acyl-alpha amino acid or derivatives tyrosine or derivatives sulfenyl compound alpha-amino acid amide n-acyl-alpha-amino acid dialkylthioether carboxamide group n-substituted-alpha-amino acid aromatic homomonocyclic compound alpha-dipeptide secondary carboxylic acid amide thia fatty acid phenylalanine or derivatives organic oxygen compound thioether cysteine or derivatives dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound organooxygen compound

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