DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 04:37:43 UTC
Update Date	2025-03-24 13:59:37 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00717090
Frequency	2.2
Structure
Chemical Formula	C₄₆H₆₂N₁₂O₁₂S₂
Molecular Mass	1038.4052
SMILES	CC(C)CC(NC(=O)C1=CCCN1C(=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	UFENTSWLJCTWFB-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-hydroxy-2-unsubstituted benzenoids alpha amino acid amides alpha amino acids azacyclic compounds benzene and substituted derivatives carbonyl compounds carboxylic acids and derivatives cyclic peptides hydrocarbon derivatives lactams leucine and derivatives macrolactams monoalkylamines n-acyl amines n-acyl-alpha amino acids organic disulfides organic oxides organonitrogen compounds organopnictogen compounds primary carboxylic acid amides pyrroline carboxylic acids and derivatives secondary carboxylic acid amides tertiary carboxylic acid amides
Substituents	primary carboxylic acid amide fatty acyl monocyclic benzene moiety carbonyl group lactam aromatic heteromonocyclic compound fatty amide 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives macrolactam organic oxide leucine or derivatives tertiary carboxylic acid amide organonitrogen compound alpha-amino acid organopnictogen compound organoheterocyclic compound n-acyl-alpha amino acid or derivatives alpha-amino acid amide azacycle n-acyl-alpha-amino acid pyrroline carboxylic acid or derivatives carboxamide group n-acyl-amine n-substituted-alpha-amino acid secondary carboxylic acid amide organic oxygen compound pyrroline cyclic alpha peptide organic disulfide phenol hydrocarbon derivative benzenoid primary aliphatic amine alpha-oligopeptide organic nitrogen compound organooxygen compound

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