DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 17:00:03 UTC
Update Date	2025-03-25 01:40:04 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02479457
Frequency	0.5
Structure
Chemical Formula	C₄₀H₅₃N₁₁O₁₂S₂
Molecular Mass	943.3317
SMILES	NC(N)=NCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(=O)NC(CC(=O)O)C(=O)N1)C(=O)O
InChI Key	CSTLERDCHMRLPH-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 dicarboximides dicarboxylic acids and derivatives guanidines hydrocarbon derivatives lactams macrolactams monoalkylamines n-acyl ureas n-acyl-alpha amino acids n-acylpyrrolidines organic carbonic acids and derivatives organic disulfides organic oxides organopnictogen compounds proline and derivatives propargyl-type 1,3-dipolar organic compounds pyrrolidinecarboxamides secondary carboxylic acid amides tertiary carboxylic acid amides
Substituents	monocyclic benzene moiety carbonyl group lactam carboxylic acid aromatic heteromonocyclic compound guanidine n-acylpyrrolidine 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives carboxylic acid derivative macrolactam propargyl-type 1,3-dipolar organic compound organic oxide tertiary carboxylic acid amide organonitrogen compound alpha-amino acid organopnictogen compound dicarboximide pyrrolidine ureide organoheterocyclic compound n-acyl-alpha amino acid or derivatives proline or derivatives n-acyl urea polypeptide carbonic acid derivative alpha-amino acid amide azacycle n-acyl-alpha-amino acid organic 1,3-dipolar compound carboximidamide carboxamide group secondary carboxylic acid amide pyrrolidine carboxylic acid or derivatives organic oxygen compound cyclic alpha peptide organic disulfide dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound pyrrolidine-2-carboxamide organooxygen compound

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