DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 16:33:53 UTC
Update Date	2025-03-25 01:28:56 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02417816
Frequency	0.5
Structure
Chemical Formula	C₄₅H₆₁N₁₁O₁₃S₃
Molecular Mass	1059.3612
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)NCC(=O)O
InChI Key	FCTJVCKXALCONC-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 acyl glycines alpha amino acid amides alpha amino acids azacyclic compounds benzene and substituted derivatives carbonyl compounds carboxylic acids cyclic peptides dialkylthioethers hydrocarbon derivatives lactams macrolactams methionine and derivatives monoalkylamines monocarboxylic acids and derivatives n-acyl amines 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
Substituents	monocyclic benzene moiety lactam carboxylic acid alpha-amino acid or derivatives macrolactam organonitrogen compound alpha-amino acid organoheterocyclic compound n-acyl-alpha amino acid or derivatives polypeptide alpha-amino acid amide sulfenyl compound azacycle n-acyl-alpha-amino acid dialkylthioether n-acylglycine n-substituted-alpha-amino acid secondary carboxylic acid amide pyrrolidine carboxylic acid or derivatives thioether organic disulfide methionine or derivatives phenol hydrocarbon derivative primary aliphatic amine pyrrolidine-2-carboxamide primary carboxylic acid amide fatty acyl carbonyl group aromatic heteromonocyclic compound fatty amide n-acylpyrrolidine 1-hydroxy-2-unsubstituted benzenoid organosulfur compound carboxylic acid derivative organic oxide tertiary carboxylic acid amide organopnictogen compound pyrrolidine proline or derivatives carboxamide group n-acyl-amine monocarboxylic acid or derivatives organic oxygen compound cyclic alpha peptide benzenoid organic nitrogen compound organooxygen compound

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