DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 16:51:36 UTC
Update Date	2025-03-25 01:36:16 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02459067
Frequency	0.5
Structure
Chemical Formula	C₄₂H₆₆N₁₂O₁₁S₃
Molecular Mass	1010.4136
SMILES	CSCCC1NC(CCC(N)=O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CCC(N)=O)NC1=O
InChI Key	CJRACGGXMDDSNS-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic acids and derivatives
Class	peptidomimetics
Subclass	hybrid peptides
Direct Parent	hybrid peptides
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 and derivatives dialkylamines dialkylthioethers dipeptides hydrocarbon derivatives lactams leucine and derivatives monoalkylamines 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 sulfenyl compounds tertiary carboxylic acid amides
Substituents	monocyclic benzene moiety lactam amino acid or derivatives alpha-amino acid or derivatives organonitrogen compound alpha-amino acid organoheterocyclic compound n-acyl-alpha amino acid or derivatives secondary aliphatic amine alpha-amino acid amide sulfenyl compound azacycle n-acyl-alpha-amino acid dialkylthioether n-substituted-alpha-amino acid alpha-dipeptide secondary carboxylic acid amide pyrrolidine carboxylic acid or derivatives thioether organic disulfide phenol hydrocarbon derivative primary aliphatic amine pyrrolidine-2-carboxamide amine 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 leucine or derivatives tertiary carboxylic acid amide organopnictogen compound pyrrolidine proline or derivatives secondary amine carboxamide group n-acyl-amine organic oxygen compound hybrid peptide benzenoid organic nitrogen compound organooxygen compound

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