DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:19:56 UTC
Update Date	2025-03-21 18:36:21 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00110219
Frequency	24.2
Structure
Chemical Formula	C₁₇H₂₂N₄O₇S
Molecular Mass	426.1209
SMILES	NC(CCC(=O)NC(CSN=O)C(=O)NC(Cc1ccccc1)C(=O)O)C(=O)O
InChI Key	ODCRRJDKGYTQFL-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 dicarboxylic acids and derivatives glutamine and derivatives hydrocarbon derivatives monoalkylamines n-acyl amines n-acyl-alpha amino acids nitrosothiols organic oxides organopnictogen compounds phenylalanine and derivatives phenylpropanoic acids secondary carboxylic acid amides sulfenyl compounds
Substituents	fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid glutamine or derivatives 3-phenylpropanoic-acid fatty amide alpha-amino acid or derivatives organosulfur compound nitrosothiol organic oxide organonitrogen compound alpha-amino acid organopnictogen compound amphetamine or derivatives organic s-nitroso compound n-acyl-alpha amino acid or derivatives organic nitroso compound 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 phenylalanine or derivatives organic oxygen compound cysteine or derivatives dicarboxylic acid or derivatives hydrocarbon derivative benzenoid primary aliphatic amine alpha-oligopeptide organic nitrogen compound organooxygen compound nitrosothiol-group

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