DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 10:36:52 UTC
Update Date	2025-03-24 20:49:43 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01579156
Frequency	0.8
Structure
Chemical Formula	C₄₆H₆₃ClN₁₂O₁₂S₂
Molecular Mass	1074.3818
SMILES	CC(C)CC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(O)c(Cl)c2)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	NQXRGWXPPIHUTF-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 aryl chlorides azacyclic compounds carbonyl compounds carboxylic acids and derivatives chlorobenzenes cyclic peptides halophenols hydrocarbon derivatives lactams leucine and derivatives macrolactams monoalkylamines n-acyl amines n-acyl-alpha amino acids n-acylpyrrolidines o-chlorophenols organic disulfides organic oxides organochlorides organonitrogen compounds organopnictogen compounds primary carboxylic acid amides proline and derivatives pyrrolidinecarboxamides secondary carboxylic acid amides tertiary carboxylic acid amides
Substituents	monocyclic benzene moiety lactam organochloride alpha-amino acid or derivatives macrolactam organonitrogen compound alpha-amino acid organoheterocyclic compound n-acyl-alpha amino acid or derivatives aryl chloride 2-chlorophenol chlorobenzene polypeptide alpha-amino acid amide azacycle n-acyl-alpha-amino acid n-substituted-alpha-amino acid aryl halide secondary carboxylic acid amide pyrrolidine carboxylic acid or derivatives organic disulfide phenol hydrocarbon derivative primary aliphatic amine halobenzene pyrrolidine-2-carboxamide primary carboxylic acid amide fatty acyl carbonyl group aromatic heteromonocyclic compound fatty amide n-acylpyrrolidine 1-hydroxy-2-unsubstituted benzenoid carboxylic acid derivative organohalogen compound organic oxide leucine or derivatives tertiary carboxylic acid amide organopnictogen compound pyrrolidine proline or derivatives carboxamide group n-acyl-amine 2-halophenol organic oxygen compound cyclic alpha peptide benzenoid organic nitrogen compound organooxygen compound

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