DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 10:36:53 UTC
Update Date	2025-03-24 20:49:43 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01579190
Frequency	0.8
Structure
Chemical Formula	C₄₄H₆₀N₁₀O₁₀S
Molecular Mass	920.4215
SMILES	CCC(C)C(NC(=O)C(CCSC)NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O
InChI Key	KTKAUCWKKXRSKG-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 amphetamines and derivatives azacyclic compounds benzene and substituted derivatives carbonyl compounds carboxylic acids dialkylthioethers 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 organonitrogen compounds organopnictogen compounds peptides phenylalanine and derivatives phenylpropanoic acids proline and derivatives pyrrolidinecarboxamides secondary carboxylic acid amides sulfenyl compounds tertiary carboxylic acid amides tyrosine 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 tyrosine or derivatives alpha-amino acid amide sulfenyl compound azacycle n-acyl-alpha-amino acid dialkylthioether heteroaromatic compound n-substituted-alpha-amino acid secondary carboxylic acid amide pyrrolidine carboxylic acid or derivatives thioether methionine or derivatives phenol hydrocarbon derivative primary aliphatic amine pyrrolidine-2-carboxamide fatty acyl carbonyl group aromatic heteromonocyclic compound 3-phenylpropanoic-acid fatty amide n-acylpyrrolidine 1-hydroxy-2-unsubstituted benzenoid organosulfur compound carboxylic acid derivative organic oxide imidazole tertiary carboxylic acid amide organopnictogen compound pyrrolidine amphetamine or derivatives azole proline or derivatives 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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