DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 17:22:40 UTC
Update Date	2025-03-25 01:49:35 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02531420
Frequency	0.5
Structure
Chemical Formula	C₄₃H₆₆N₁₂O₁₄S₂
Molecular Mass	1038.4263
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(N)C(=O)O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChI Key	WCPSVRXMPFHCFM-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 branched fatty acids carbonyl compounds carboxylic acids cyclic peptides 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 organonitrogen compounds organopnictogen compounds primary carboxylic acid amides proline and derivatives pyrrolidinecarboxamides secondary alcohols secondary carboxylic acid amides tertiary carboxylic acid amides
Substituents	monocyclic benzene moiety lactam carboxylic acid 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 alcohol 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 primary carboxylic acid amide fatty acyl carbonyl group aromatic heteromonocyclic compound 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 proline or derivatives carboxamide group n-acyl-amine monocarboxylic acid or derivatives organic oxygen compound cyclic alpha peptide secondary alcohol benzenoid organic nitrogen compound organooxygen compound

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