DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 13:13:00 UTC
Update Date	2025-03-24 21:58:24 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01950008
Frequency	0.6
Structure
Chemical Formula	C₄₅H₆₄N₁₂O₁₁S₃
Molecular Mass	1044.398
SMILES	CSCCC1NC(=O)C(CCC(N)=O)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)O)NC1=O
InChI Key	YNBUOWSAGPPCQU-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 carboximidamides carboxylic acids cyclic peptides dialkylthioethers fatty amides guanidines hydrocarbon derivatives lactams macrolactams monoalkylamines monocarboxylic acids and derivatives n-acyl-alpha amino acids n-acylpyrrolidines organic disulfides organic oxides organopnictogen compounds primary carboxylic acid amides proline and derivatives propargyl-type 1,3-dipolar organic compounds pyrrolidinecarboxamides secondary carboxylic acid amides sulfenyl compounds tertiary carboxylic acid amides
Substituents	monocyclic benzene moiety lactam carboxylic acid alpha-amino acid or derivatives macrolactam organonitrogen compound alpha-amino acid organoheterocyclic compound n-acyl-alpha amino acid or derivatives polypeptide alpha-amino acid amide sulfenyl compound azacycle n-acyl-alpha-amino acid dialkylthioether organic 1,3-dipolar compound 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 guanidine fatty amide n-acylpyrrolidine 1-hydroxy-2-unsubstituted benzenoid organosulfur compound carboxylic acid derivative propargyl-type 1,3-dipolar organic compound organic oxide tertiary carboxylic acid amide organopnictogen compound pyrrolidine proline or derivatives carboximidamide carboxamide group monocarboxylic acid or derivatives organic oxygen compound cyclic alpha peptide benzenoid organic nitrogen compound organooxygen compound

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