DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 12:24:00 UTC
Update Date	2025-03-24 21:36:55 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01834305
Frequency	0.7
Structure
Chemical Formula	C₄₆H₆₃N₁₃O₁₃S
Molecular Mass	1037.4389
SMILES	NCCCCC(NC(=O)C1CCCN1C(=O)C1CSC(=O)C(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChI Key	OIYAIXKXMNIECN-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic polymers
Class	polypeptides
Subclass	polypeptides
Direct Parent	polypeptides
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1,3-dicarbonyl compounds 1-hydroxy-2-unsubstituted benzenoids alpha amino acid amides alpha amino acids azacyclic compounds benzene and substituted derivatives carbothioic s-lactones carboxylic acids and derivatives cyclic peptides hydrocarbon derivatives lactams macrolactams monoalkylamines n-acyl amines n-acyl-alpha amino acids n-acylpyrrolidines organic oxides organonitrogen compounds organopnictogen compounds primary carboxylic acid amides proline and derivatives pyrrolidinecarboxamides secondary carboxylic acid amides tertiary carboxylic acid amides thioesters thiolactones
Substituents	primary carboxylic acid amide fatty acyl monocyclic benzene moiety carbonyl group lactam aromatic heteromonocyclic compound fatty amide n-acylpyrrolidine 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives carboxylic acid derivative macrolactam organic oxide tertiary carboxylic acid amide organonitrogen compound alpha-amino acid organopnictogen compound pyrrolidine thiolactone organoheterocyclic compound n-acyl-alpha amino acid or derivatives carbothioic s-lactone proline or derivatives thiocarboxylic acid or derivatives polypeptide alpha-amino acid amide azacycle n-acyl-alpha-amino acid thiocarboxylic acid ester carboxamide group n-acyl-amine n-substituted-alpha-amino acid secondary carboxylic acid amide pyrrolidine carboxylic acid or derivatives organic oxygen compound cyclic alpha peptide phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound 1,3-dicarbonyl compound pyrrolidine-2-carboxamide organooxygen compound

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