DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 17:21:53 UTC
Update Date	2025-03-25 01:49:16 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02529582
Frequency	0.5
Structure
Chemical Formula	C₄₇H₇₀N₁₂O₁₇S₂
Molecular Mass	1138.4423
SMILES	CC(C)CC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(C(C)O)C(=O)NC(CCCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChI Key	IRLJDOCSMGXQDK-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 cyclic peptides dicarboxylic acids and derivatives glutamic acid and derivatives hydrocarbon derivatives lactams leucine and derivatives monoalkylamines n-acyl amines n-acyl-alpha amino acids n-acylpyrrolidines organic disulfides organic oxides organonitrogen compounds organopnictogen compounds primary carboxylic acid amides proline and derivatives pyrrolidinecarboxamides secondary alcohols secondary carboxylic acid amides tertiary carboxylic acid amides
Substituents	primary carboxylic acid amide fatty acyl monocyclic benzene moiety carbonyl group lactam carboxylic acid aromatic heteromonocyclic compound fatty amide n-acylpyrrolidine 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives carboxylic acid derivative organic oxide leucine 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 alcohol polypeptide alpha-amino acid amide azacycle n-acyl-alpha-amino acid glutamic acid or derivatives carboxamide group n-acyl-amine n-substituted-alpha-amino acid secondary carboxylic acid amide pyrrolidine carboxylic acid or derivatives organic oxygen compound cyclic alpha peptide organic disulfide secondary alcohol dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound pyrrolidine-2-carboxamide organooxygen compound

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