DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 13:30:43 UTC
Update Date	2025-03-24 22:06:18 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01992281
Frequency	0.6
Structure
Chemical Formula	C₅₀H₇₆N₁₄O₁₇S₂
Molecular Mass	1208.4954
SMILES	CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(C(=O)NC(C(=O)O)C(C)O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O
InChI Key	WSESOCULQANLKO-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic polymers
Class	polypeptides
Subclass	polypeptides
Direct Parent	polypeptides
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1,3-dicarbonyl compounds 1-hydroxy-2-unsubstituted benzenoids alpha amino acid amides alpha amino acids azacyclic compounds benzene and substituted derivatives beta hydroxy acids and derivatives carboxylic acids cyclic peptides hydrocarbon derivatives lactams leucine and derivatives 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 alcohols secondary carboxylic acid amides tertiary carboxylic acid amides
Substituents	primary carboxylic acid amide fatty acyl monocyclic benzene moiety carbonyl group lactam carboxylic acid aromatic heteromonocyclic compound fatty amide n-acylpyrrolidine 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives carboxylic acid derivative beta-hydroxy acid 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 alcohol polypeptide alpha-amino acid amide azacycle n-acyl-alpha-amino acid hydroxy acid carboxamide group n-acyl-amine n-substituted-alpha-amino acid secondary carboxylic acid amide monocarboxylic acid or derivatives pyrrolidine carboxylic acid or derivatives organic oxygen compound cyclic alpha peptide organic disulfide secondary alcohol phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound 1,3-dicarbonyl compound pyrrolidine-2-carboxamide organooxygen compound

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