DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:29:12 UTC
Update Date	2025-03-21 18:41:03 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00132264
Frequency	29.5
Structure
Chemical Formula	C₃₉H₅₃N₉O₁₀S₂
Molecular Mass	871.3357
SMILES	NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)O
InChI Key	YBWRWLSPXDKVRZ-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 heterocyclic fatty acids hydrocarbon derivatives hydroxy fatty acids lactams macrolactams medium-chain fatty acids medium-chain hydroxy acids and derivatives monoalkylamines monocarboxylic acids and derivatives n-acyl-alpha amino acids n-acylpyrrolidines organic disulfides organic oxides organonitrogen compounds organopnictogen compounds primary carboxylic acid amides proline and derivatives pyrrolidinecarboxamides 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 heterocyclic fatty acid n-acylpyrrolidine 1-hydroxy-2-unsubstituted benzenoid fatty acid alpha-amino acid or derivatives carboxylic acid derivative macrolactam medium-chain hydroxy acid organic oxide tertiary carboxylic acid amide organonitrogen compound alpha-amino acid organopnictogen compound medium-chain fatty acid hydroxy fatty acid pyrrolidine organoheterocyclic compound n-acyl-alpha amino acid or derivatives proline or derivatives polypeptide alpha-amino acid amide azacycle n-acyl-alpha-amino acid carboxamide group secondary carboxylic acid amide monocarboxylic acid or derivatives 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 organooxygen compound

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