DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:00:20 UTC
Update Date	2025-03-25 00:53:47 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02201997
Frequency	0.5
Structure
Chemical Formula	C₁₈H₂₅N₃O₇S
Molecular Mass	427.1413
SMILES	CSCCC(N)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChI Key	PNDCUTDWYVKBHX-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic polymers
Class	polypeptides
Subclass	polypeptides
Direct Parent	polypeptides
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids alpha amino acid amides alpha amino acids amphetamines and derivatives aspartic acid and derivatives benzene and substituted derivatives carbonyl compounds carboxylic acids dialkylthioethers dicarboxylic acids and derivatives hydrocarbon derivatives methionine and derivatives monoalkylamines n-acyl amines n-acyl-alpha amino acids organic oxides organonitrogen compounds organopnictogen compounds peptides phenylalanine and derivatives phenylpropanoic acids secondary carboxylic acid amides sulfenyl compounds tyrosine and derivatives
Substituents	fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid 3-phenylpropanoic-acid fatty amide 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives organosulfur compound carboxylic acid derivative alpha peptide organic oxide organonitrogen compound alpha-amino acid organopnictogen compound amphetamine or derivatives n-acyl-alpha amino acid or derivatives polypeptide tyrosine or derivatives sulfenyl compound alpha-amino acid amide n-acyl-alpha-amino acid dialkylthioether carboxamide group n-acyl-amine n-substituted-alpha-amino acid aromatic homomonocyclic compound secondary carboxylic acid amide phenylalanine or derivatives organic oxygen compound thioether methionine or derivatives aspartic acid or derivatives dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound organooxygen compound

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