DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 09:52:14 UTC
Update Date	2025-03-24 20:30:39 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01471004
Frequency	0.9
Structure
Chemical Formula	C₄₉H₇₀N₁₆O₁₃S₃
Molecular Mass	1186.447
SMILES	N=C(O)CCC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)C(CC(=N)O)NC1=O
InChI Key	MBJBSIKHXLEVCN-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 arginine and derivatives azacyclic compounds benzene and substituted derivatives carbonyl compounds carbothioic s-lactones carboximidamides carboximidic acids carboxylic acids and derivatives cyclic peptides guanidines hydrocarbon derivatives imines lactams macrolactams 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 tertiary carboxylic acid amides thioesters thiolactones
Substituents	carboximidic acid monocyclic benzene moiety lactam alpha-amino acid or derivatives macrolactam organonitrogen compound alpha-amino acid organoheterocyclic compound n-acyl-alpha amino acid or derivatives carbothioic s-lactone polypeptide alpha-amino acid amide azacycle n-acyl-alpha-amino acid thiocarboxylic acid ester n-substituted-alpha-amino acid secondary carboxylic acid amide pyrrolidine carboxylic acid or derivatives organic disulfide phenol hydrocarbon derivative primary aliphatic amine pyrrolidine-2-carboxamide primary carboxylic acid amide fatty acyl carbonyl group aromatic heteromonocyclic compound guanidine imine fatty amide n-acylpyrrolidine 1-hydroxy-2-unsubstituted benzenoid carboxylic acid derivative organic oxide arginine or derivatives tertiary carboxylic acid amide organopnictogen compound pyrrolidine thiolactone proline or derivatives thiocarboxylic acid or derivatives carboximidamide carboxamide group n-acyl-amine organic oxygen compound cyclic alpha peptide benzenoid organic nitrogen compound organooxygen compound

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