DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 11:53:47 UTC
Update Date	2025-03-24 21:23:35 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01762999
Frequency	0.7
Structure
Chemical Formula	C₄₂H₆₆N₁₂O₈S
Molecular Mass	898.4847
SMILES	CCC(C)C(NC(=O)C(CCSC)NC(=O)C(NC(=O)C(N)CCCN=C(N)N)C(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O
InChI Key	RKIHPBRXPPSFRO-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic polymers
Class	polypeptides
Subclass	polypeptides
Direct Parent	polypeptides
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	alpha amino acid amides alpha amino acids amphetamines and derivatives azacyclic compounds benzene and substituted derivatives carbonyl compounds carboximidamides carboxylic acids dialkylthioethers guanidines heteroaromatic compounds hydrocarbon derivatives imidazoles isoleucine and derivatives methionine and derivatives monoalkylamines monocarboxylic acids and derivatives n-acyl amines n-acyl-alpha amino acids n-acylpyrrolidines organic oxides organopnictogen compounds peptides phenylalanine and derivatives phenylpropanoic acids proline and derivatives propargyl-type 1,3-dipolar organic compounds pyrrolidinecarboxamides secondary carboxylic acid amides sulfenyl compounds tertiary carboxylic acid amides valine and derivatives
Substituents	monocyclic benzene moiety carboxylic acid alpha-amino acid or derivatives alpha peptide organonitrogen compound alpha-amino acid isoleucine or derivatives organoheterocyclic compound n-acyl-alpha amino acid or derivatives polypeptide alpha-amino acid amide sulfenyl compound azacycle n-acyl-alpha-amino acid dialkylthioether valine or derivatives heteroaromatic compound organic 1,3-dipolar compound n-substituted-alpha-amino acid secondary carboxylic acid amide pyrrolidine carboxylic acid or derivatives thioether methionine or derivatives hydrocarbon derivative primary aliphatic amine pyrrolidine-2-carboxamide fatty acyl carbonyl group aromatic heteromonocyclic compound 3-phenylpropanoic-acid guanidine fatty amide n-acylpyrrolidine organosulfur compound carboxylic acid derivative propargyl-type 1,3-dipolar organic compound organic oxide imidazole tertiary carboxylic acid amide organopnictogen compound pyrrolidine amphetamine or derivatives azole proline or derivatives carboximidamide carboxamide group n-acyl-amine monocarboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound benzenoid organic nitrogen compound organooxygen compound

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