DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:51:50 UTC
Update Date	2025-03-25 01:13:03 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02320163
Frequency	0.5
Structure
Chemical Formula	C₄₁H₆₄N₁₂O₁₃S₂
Molecular Mass	996.4157
SMILES	CC(C)CC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(O)(CNCCCCC(N)C(=O)O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChI Key	YKZPVWTUEKPTIJ-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 alkanolamines alpha amino acid amides alpha amino acids amino acids azacyclic compounds benzene and substituted derivatives beta amino acids and derivatives branched fatty acids carbonyl compounds carboxylic acids cyclic peptides dialkylamines heterocyclic fatty acids hydrocarbon derivatives hydroxy fatty acids lactams leucine and derivatives medium-chain fatty acids medium-chain hydroxy acids and derivatives monoalkylamines monocarboxylic acids and derivatives n-acyl amines 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 amino acid or derivatives alpha-amino acid or derivatives medium-chain hydroxy acid organonitrogen compound alpha-amino acid hydroxy fatty acid organoheterocyclic compound n-acyl-alpha amino acid or derivatives secondary aliphatic amine polypeptide alpha-amino acid amide azacycle n-acyl-alpha-amino acid branched fatty acid n-substituted-alpha-amino acid secondary carboxylic acid amide pyrrolidine carboxylic acid or derivatives organic disulfide phenol hydrocarbon derivative primary aliphatic amine pyrrolidine-2-carboxamide amine primary carboxylic acid amide fatty acyl carbonyl group aromatic heteromonocyclic compound amino acid heterocyclic fatty acid fatty amide n-acylpyrrolidine 1-hydroxy-2-unsubstituted benzenoid fatty acid carboxylic acid derivative organic oxide leucine or derivatives tertiary carboxylic acid amide organopnictogen compound medium-chain fatty acid pyrrolidine alkanolamine proline or derivatives secondary amine carboxamide group n-acyl-amine beta amino acid or derivatives monocarboxylic acid or derivatives organic oxygen compound cyclic alpha peptide benzenoid organic nitrogen compound organooxygen compound

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