DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 17:12:54 UTC
Update Date	2025-03-25 01:45:29 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02509126
Frequency	0.5
Structure
Chemical Formula	C₄₇H₆₇N₁₃O₁₂S
Molecular Mass	1037.4753
SMILES	N=C(O)CCC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CCSCC(C(=O)N2CCCC2C(=O)NC(CCCCN)C(=O)NCC(N)=O)NC(=O)C(CC(=N)O)NC1=O
InChI Key	SJLBVKMCSREGBE-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 carboximidic acids carboxylic acids and derivatives cyclic peptides dialkylthioethers hydrocarbon derivatives lactams macrolactams monoalkylamines n-acyl amines n-acyl-alpha amino acids n-acylpyrrolidines 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 carboximidic acid monocyclic benzene moiety carbonyl group lactam aromatic heteromonocyclic compound fatty amide n-acylpyrrolidine 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives carboxylic acid derivative macrolactam organic oxide tertiary carboxylic acid amide organonitrogen compound alpha-amino acid organopnictogen compound pyrrolidine organoheterocyclic compound n-acyl-alpha amino acid or derivatives proline or derivatives polypeptide alpha-amino acid amide azacycle n-acyl-alpha-amino acid dialkylthioether carboxamide group n-acyl-amine n-substituted-alpha-amino acid secondary carboxylic acid amide pyrrolidine carboxylic acid or derivatives organic oxygen compound cyclic alpha peptide thioether phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound pyrrolidine-2-carboxamide organooxygen compound

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