DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:21:37 UTC
Update Date	2025-03-21 18:37:09 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00114286
Frequency	23.1
Structure
Chemical Formula	C₂₀H₂₈N₄O₈S₂
Molecular Mass	516.1349
SMILES	NC(CCC(=O)NC(CSSCC(N)C(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O)C(=O)O
InChI Key	QOAWESNYNOEETG-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	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 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 tricarboxylic acids and derivatives
Substituents	fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid glutamine or derivatives 3-phenylpropanoic-acid fatty amide tricarboxylic acid or derivatives 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 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 phenylalanine or derivatives organic oxygen compound organic disulfide cysteine or derivatives hydrocarbon derivative benzenoid primary aliphatic amine alpha-oligopeptide organic nitrogen compound organooxygen compound

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