DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 10:02:51 UTC
Update Date	2025-03-24 20:35:03 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01496318
Frequency	0.9
Structure
Chemical Formula	C₄₈H₆₈N₁₂O₁₃S₃
Molecular Mass	1116.4191
SMILES	CC(C)CC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CSCCC(N)C(=O)O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChI Key	BOKAKROHVLLDQR-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 carbonyl compounds carboxylic acids cyclic peptides dialkylthioethers hydrocarbon derivatives hydroxy fatty acids lactams leucine and derivatives macrolactams monoalkylamines monocarboxylic acids and derivatives 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 pyrrolidinecarboxamides secondary carboxylic acid amides sulfenyl compounds tertiary carboxylic acid amides thia fatty acids
Substituents	monocyclic benzene moiety lactam carboxylic acid alpha-amino acid or derivatives macrolactam organonitrogen compound alpha-amino acid hydroxy fatty acid organoheterocyclic compound n-acyl-alpha amino acid or derivatives polypeptide alpha-amino acid amide sulfenyl compound azacycle n-acyl-alpha-amino acid dialkylthioether n-substituted-alpha-amino acid secondary carboxylic acid amide pyrrolidine carboxylic acid or derivatives thioether organic disulfide phenol hydrocarbon derivative primary aliphatic amine pyrrolidine-2-carboxamide primary carboxylic acid amide fatty acyl carbonyl group aromatic heteromonocyclic compound fatty amide n-acylpyrrolidine 1-hydroxy-2-unsubstituted benzenoid organosulfur compound carboxylic acid derivative organic oxide leucine or derivatives tertiary carboxylic acid amide organopnictogen compound pyrrolidine proline or derivatives carboxamide group n-acyl-amine monocarboxylic acid or derivatives thia fatty acid organic oxygen compound cyclic alpha peptide benzenoid organic nitrogen compound organooxygen compound

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