DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:52:41 UTC
Update Date	2025-03-25 00:51:04 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02184566
Frequency	0.5
Structure
Chemical Formula	C₂₁H₃₀N₄O₉S₂
Molecular Mass	546.1454
SMILES	NC(CCSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O
InChI Key	ONFMXXWVVXEWFO-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	oligopeptides
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 glutamine and derivatives hydrocarbon derivatives hydroxy fatty acids monoalkylamines n-acyl amines 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 tricarboxylic acids and derivatives tyrosine and derivatives
Substituents	fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid glutamine or derivatives 3-phenylpropanoic-acid fatty amide 1-hydroxy-2-unsubstituted benzenoid tricarboxylic acid or derivatives alpha-amino acid or derivatives organosulfur compound organic oxide organonitrogen compound alpha-amino acid organopnictogen compound hydroxy fatty acid 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 n-acyl-amine n-substituted-alpha-amino acid aromatic homomonocyclic compound secondary carboxylic acid amide dialkyldisulfide thia fatty acid phenylalanine or derivatives organic oxygen compound organic disulfide cysteine or derivatives phenol hydrocarbon derivative benzenoid primary aliphatic amine alpha-oligopeptide organic nitrogen compound organooxygen compound

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