DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 02:26:44 UTC
Update Date	2025-03-21 20:55:53 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00406242
Frequency	4.5
Structure
Chemical Formula	C₄₆H₆₃N₁₃O₁₃S₂
Molecular Mass	1069.411
SMILES	NCCCCC(NC(=O)C1C(=O)CCN1C(=O)C1CSSCC(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	DHMYSJBMYHNKIL-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 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 carboxylic acids and derivatives cyclic ketones cyclic peptides hydrocarbon derivatives lactams macrolactams monoalkylamines n-acyl amines n-acyl-alpha amino acids n-acylpyrrolidines organic disulfides organic oxides organonitrogen compounds organopnictogen compounds primary carboxylic acid amides proline and derivatives pyrrolidine-3-ones pyrrolidinecarboxamides secondary carboxylic acid amides tertiary carboxylic acid amides
Substituents	primary carboxylic acid amide fatty acyl monocyclic benzene moiety carbonyl group lactam aromatic heteromonocyclic compound 3-pyrrolidone fatty amide n-acylpyrrolidine 1-hydroxy-2-unsubstituted benzenoid cyclic ketone alpha-amino acid or derivatives macrolactam ketone organic oxide tertiary carboxylic acid amide organonitrogen compound alpha-amino acid organopnictogen compound pyrrolidine pyrrolidone organoheterocyclic compound n-acyl-alpha amino acid or derivatives proline or derivatives alpha-amino acid amide azacycle n-acyl-alpha-amino acid 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 organic disulfide phenol hydrocarbon derivative benzenoid primary aliphatic amine alpha-oligopeptide organic nitrogen compound 1,3-dicarbonyl compound pyrrolidine-2-carboxamide organooxygen compound

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