DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 02:19:24 UTC
Update Date	2025-03-21 20:52:52 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00388867
Frequency	4.7
Structure
Chemical Formula	C₄₃H₅₈N₁₀O₁₂S₃
Molecular Mass	1002.3398
SMILES	CSCCC(NC(=O)C1CCCN1C(=O)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)C(=O)O
InChI Key	AXLKXHCQKVZNMR-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 dialkylthioethers fatty amides hydrocarbon derivatives hydroxy fatty acids lactams macrolactams methionine 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 sulfenyl compounds tertiary carboxylic acid amides thia fatty acids
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 organosulfur compound carboxylic acid derivative macrolactam organic oxide tertiary carboxylic acid amide organonitrogen compound alpha-amino acid organopnictogen compound hydroxy fatty acid pyrrolidine organoheterocyclic compound n-acyl-alpha amino acid or derivatives proline or derivatives polypeptide alpha-amino acid amide sulfenyl compound azacycle n-acyl-alpha-amino acid dialkylthioether carboxamide group secondary carboxylic acid amide monocarboxylic acid or derivatives thia fatty acid pyrrolidine carboxylic acid or derivatives organic oxygen compound cyclic alpha peptide thioether organic disulfide methionine or derivatives phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound pyrrolidine-2-carboxamide organooxygen compound

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