DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:40:42 UTC
Update Date	2025-03-25 00:46:48 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02157359
Frequency	0.5
Structure
Chemical Formula	C₂₂H₂₈N₄O₅S
Molecular Mass	460.178
SMILES	O=C1NC2CSC(CCC(=O)N3CCCC3C(=O)NC(Cc3ccccc3)C(=O)O)C2N1
InChI Key	KPPRPODWTCCLDH-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	dipeptides
Geometric Descriptor	aromatic heteropolycyclic 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 imidazolidinones monocarboxylic acids and derivatives n-acyl-alpha amino acids n-acylpyrrolidines organic carbonic acids and derivatives organic oxides organonitrogen compounds organopnictogen compounds phenylalanine and derivatives phenylpropanoic acids proline and derivatives pyrrolidinecarboxamides secondary carboxylic acid amides tertiary carboxylic acid amides thienoimidazolidines thiolanes thiophenes
Substituents	thiolane imidazolidine monocyclic benzene moiety carbonyl group carboxylic acid 3-phenylpropanoic-acid n-acylpyrrolidine alpha-amino acid or derivatives thiophene imidazolidinone organic oxide aromatic heteropolycyclic compound 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 carbonic acid derivative alpha-amino acid amide azacycle n-acyl-alpha-amino acid dialkylthioether thienoimidazolidine carboxamide group alpha-dipeptide secondary carboxylic acid amide monocarboxylic acid or derivatives pyrrolidine carboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound thioether hydrocarbon derivative benzenoid organic nitrogen compound pyrrolidine-2-carboxamide organooxygen compound

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