DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 16:56:21 UTC
Update Date	2025-03-25 01:38:26 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02470368
Frequency	0.5
Structure
Chemical Formula	C₄₀H₅₃N₉O₁₁S₂
Molecular Mass	899.3306
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(=O)O)C1=O)C(=O)O
InChI Key	AEDOKVQWSJBXCM-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic acids and derivatives
Class	peptidomimetics
Subclass	hybrid peptides
Direct Parent	hybrid peptides
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 ketones dicarboxylic acids and derivatives dipeptides guanidines hydrocarbon derivatives imines lactams macrolactams monoalkylamines n-acyl-alpha amino acids n-acylpyrrolidines organic disulfides organic oxides organopnictogen compounds proline and derivatives pyrrolidinecarboxamides secondary carboxylic acid amides tertiary carboxylic acid amides
Substituents	monocyclic benzene moiety carbonyl group lactam carboxylic acid aromatic heteromonocyclic compound guanidine imine n-acylpyrrolidine 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives cyclic ketone carboxylic acid derivative macrolactam ketone organic oxide arginine 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 alpha-amino acid amide azacycle n-acyl-alpha-amino acid carboximidamide carboxamide group alpha-dipeptide secondary carboxylic acid amide pyrrolidine carboxylic acid or derivatives organic oxygen compound organic disulfide dicarboxylic acid or derivatives hybrid peptide phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound 1,3-dicarbonyl compound pyrrolidine-2-carboxamide organooxygen compound

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