DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:01:42 UTC
Update Date	2025-03-25 00:54:15 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02205162
Frequency	0.5
Structure
Chemical Formula	C₂₀H₂₆N₄O₅S
Molecular Mass	434.1624
SMILES	NC1CSCC(C(=O)N2CCCC2C(=O)NC(Cc2ccccc2)C(=O)O)NC1=O
InChI Key	NEESJUUCSSPGPH-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic polymers
Class	polypeptides
Subclass	polypeptides
Direct Parent	polypeptides
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	alpha amino acid amides alpha amino acids amphetamines and derivatives azacyclic compounds benzene and substituted derivatives carbonyl compounds carboxylic acids dialkylthioethers hydrocarbon derivatives lactams monoalkylamines monocarboxylic acids and derivatives n-acyl-alpha amino acids n-acylpyrrolidines organic oxides organonitrogen compounds organopnictogen compounds peptides phenylalanine and derivatives phenylpropanoic acids proline and derivatives pyrrolidinecarboxamides secondary carboxylic acid amides tertiary carboxylic acid amides
Substituents	monocyclic benzene moiety carbonyl group lactam carboxylic acid aromatic heteromonocyclic compound 3-phenylpropanoic-acid n-acylpyrrolidine alpha-amino acid or derivatives carboxylic acid derivative alpha peptide organic oxide tertiary carboxylic acid amide organonitrogen compound alpha-amino acid organopnictogen compound pyrrolidine organoheterocyclic compound amphetamine or derivatives n-acyl-alpha amino acid or derivatives proline or derivatives polypeptide alpha-amino acid amide azacycle n-acyl-alpha-amino acid dialkylthioether carboxamide group secondary carboxylic acid amide monocarboxylic acid or derivatives pyrrolidine carboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound thioether hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound pyrrolidine-2-carboxamide organooxygen compound

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