DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 12:16:17 UTC
Update Date	2025-03-24 21:33:38 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01816601
Frequency	0.7
Structure
Chemical Formula	C₄₆H₆₂N₁₂O₁₃S₂
Molecular Mass	1054.4001
SMILES	CC(C)CC(NC(=O)C1CCCN1C(=O)C1CSSCC(N=O)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	XFMXNJLWTCNBBF-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-hydroxy-2-unsubstituted benzenoids alpha amino acid amides alpha amino acids azacyclic compounds benzene and substituted derivatives c-nitroso compounds carbonyl compounds carboxylic acids and derivatives cyclic peptides hydrocarbon derivatives lactams leucine and derivatives macrolactams n-acyl amines n-acyl-alpha amino acids n-acylpyrrolidines organic disulfides organic oxides organopnictogen compounds primary carboxylic acid amides proline and derivatives propargyl-type 1,3-dipolar organic compounds 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 fatty amide n-acylpyrrolidine 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives carboxylic acid derivative macrolactam propargyl-type 1,3-dipolar organic compound organic oxide leucine or derivatives tertiary carboxylic acid amide organonitrogen compound alpha-amino acid organopnictogen compound pyrrolidine organoheterocyclic compound n-acyl-alpha amino acid or derivatives proline or derivatives polypeptide organic nitroso compound alpha-amino acid amide azacycle n-acyl-alpha-amino acid organic 1,3-dipolar compound 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 c-nitroso compound hydrocarbon derivative benzenoid organic nitrogen compound pyrrolidine-2-carboxamide organooxygen compound

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