DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 11:59:45 UTC
Update Date	2025-03-24 21:26:05 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01776922
Frequency	0.7
Structure
Chemical Formula	C₄₆H₆₅N₁₃O₁₂S₂
Molecular Mass	1055.4317
SMILES	NCCCCC(C1CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)N1CCCC1C(=O)NC(=O)C(=O)NCC(N)=O
InChI Key	XCFIFSAZJNYLPH-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 carboxylic acids and derivatives cyclic peptides dicarboximides fatty amides hydrocarbon derivatives lactams macrolactams monoalkylamines n-acyl-alpha amino acids n-alkylpyrrolidines n-unsubstituted carboxylic acid imides organic disulfides organic oxides organopnictogen compounds primary carboxylic acid amides proline and derivatives pyrrolidinecarboxamides secondary carboxylic acid amides trialkylamines
Substituents	primary carboxylic acid amide fatty acyl monocyclic benzene moiety carbonyl group lactam aromatic heteromonocyclic compound amino acid or derivatives fatty amide 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives carboxylic acid derivative macrolactam carboxylic acid imide, n-unsubstituted organic oxide organonitrogen compound alpha-amino acid organopnictogen compound dicarboximide pyrrolidine tertiary amine organoheterocyclic compound n-acyl-alpha amino acid or derivatives proline or derivatives polypeptide alpha-amino acid amide azacycle n-acyl-alpha-amino acid n-alkylpyrrolidine tertiary aliphatic amine carboxamide group n-substituted-alpha-amino acid carboxylic acid imide secondary carboxylic acid amide pyrrolidine carboxylic acid or derivatives organic oxygen compound cyclic alpha peptide organic disulfide phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound pyrrolidine-2-carboxamide amine organooxygen compound

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