DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 16:00:15 UTC
Update Date	2025-03-25 01:16:09 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02339917
Frequency	0.5
Structure
Chemical Formula	C₄₅H₆₁N₁₁O₁₃S₂
Molecular Mass	1027.3892
SMILES	CC(C)CC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CO)C(=O)NC(Cc2ccccc2)C(=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChI Key	DTMXXJKRUOETLW-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 carboxylic acids and derivatives cyclic ketones cyclic peptides hydrocarbon derivatives lactams leucine and derivatives monoalkylamines n-acyl amines n-acyl-alpha amino acids n-acylpyrrolidines organic disulfides organic oxides organonitrogen compounds organopnictogen compounds primary alcohols primary carboxylic acid amides proline and derivatives 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 cyclic ketone alpha-amino acid or derivatives carboxylic acid derivative ketone organic oxide leucine or derivatives tertiary carboxylic acid amide organonitrogen compound alpha-amino acid organopnictogen compound pyrrolidine primary alcohol organoheterocyclic compound n-acyl-alpha amino acid or derivatives proline or derivatives alcohol polypeptide 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 organic nitrogen compound pyrrolidine-2-carboxamide organooxygen compound

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