DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:43:28 UTC
Update Date	2025-03-25 01:09:40 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02300560
Frequency	0.5
Structure
Chemical Formula	C₄₈H₇₂N₁₆O₁₅S₂
Molecular Mass	1176.4804
SMILES	CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NCC(=O)N2C(=O)NCCC2C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O
InChI Key	PCIMJFAZHDOZSM-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic acids and derivatives
Class	carboxylic acids and derivatives
Subclass	amino acids, peptides, and analogues
Direct Parent	oligopeptides
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 carboximidamides carboxylic acids cyclic peptides diazinanes dicarboximides fatty amides guanidines hydrocarbon derivatives lactams monoalkylamines monocarboxylic acids and derivatives n-acyl ureas n-acyl-alpha amino acids n-acylpyrrolidines organic carbonic acids and derivatives organic disulfides organic oxides organopnictogen compounds primary carboxylic acid amides proline and derivatives propargyl-type 1,3-dipolar organic compounds pyrimidones pyrrolidinecarboxamides secondary carboxylic acid amides tertiary carboxylic acid amides
Substituents	monocyclic benzene moiety lactam carboxylic acid alpha-amino acid or derivatives organonitrogen compound alpha-amino acid organoheterocyclic compound n-acyl-alpha amino acid or derivatives n-acyl urea alpha-amino acid amide azacycle n-acyl-alpha-amino acid organic 1,3-dipolar compound secondary carboxylic acid amide pyrrolidine carboxylic acid or derivatives organic disulfide phenol hydrocarbon derivative primary aliphatic amine pyrrolidine-2-carboxamide primary carboxylic acid amide fatty acyl carbonyl group aromatic heteromonocyclic compound guanidine fatty amide n-acylpyrrolidine 1-hydroxy-2-unsubstituted benzenoid pyrimidone pyrimidine propargyl-type 1,3-dipolar organic compound 1,3-diazinane organic oxide tertiary carboxylic acid amide organopnictogen compound dicarboximide pyrrolidine ureide proline or derivatives carbonic acid derivative carboximidamide carboxamide group monocarboxylic acid or derivatives organic oxygen compound cyclic alpha peptide benzenoid alpha-oligopeptide organic nitrogen compound organooxygen compound

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