DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:11:45 UTC
Update Date	2025-03-25 00:36:25 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02089988
Frequency	0.6
Structure
Chemical Formula	C₄₉H₇₀N₁₄O₁₄S₂
Molecular Mass	1142.4637
SMILES	N=C(N)NCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(CCCCN)C(=O)O)C(=O)N1)C(=O)O
InChI Key	BEJNQEVKVGIQCP-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 arginine and derivatives azacyclic compounds benzene and substituted derivatives carboximidamides carboxylic acids cyclic peptides dicarboxylic acids and derivatives fatty amides guanidines heterocyclic fatty acids hydrocarbon derivatives hydroxy fatty acids imines lactams macrolactams medium-chain fatty acids medium-chain hydroxy acids and derivatives monoalkylamines n-acyl-alpha amino acids n-acylpyrrolidines organic disulfides organic oxides organopnictogen compounds primary carboxylic acid amides proline and derivatives pyrrolidinecarboxamides secondary carboxylic acid amides tertiary carboxylic acid amides
Substituents	monocyclic benzene moiety lactam carboxylic acid alpha-amino acid or derivatives macrolactam medium-chain hydroxy acid organonitrogen compound alpha-amino acid hydroxy fatty acid organoheterocyclic compound n-acyl-alpha amino acid or derivatives polypeptide alpha-amino acid amide azacycle n-acyl-alpha-amino acid secondary carboxylic acid amide pyrrolidine carboxylic acid or derivatives organic disulfide dicarboxylic acid or derivatives phenol hydrocarbon derivative primary aliphatic amine 1,3-dicarbonyl compound pyrrolidine-2-carboxamide primary carboxylic acid amide fatty acyl carbonyl group aromatic heteromonocyclic compound heterocyclic fatty acid guanidine imine fatty amide n-acylpyrrolidine 1-hydroxy-2-unsubstituted benzenoid fatty acid carboxylic acid derivative organic oxide arginine or derivatives tertiary carboxylic acid amide organopnictogen compound medium-chain fatty acid pyrrolidine proline or derivatives carboximidamide carboxamide group organic oxygen compound cyclic alpha peptide benzenoid organic nitrogen compound organooxygen compound

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