DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 08:09:40 UTC
Update Date	2025-03-24 22:31:32 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01226945
Frequency	1.1
Structure
Chemical Formula	C₄₁H₆₀N₁₂O₁₁
Molecular Mass	896.4505
SMILES	CCC(C)C(NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(=O)O)C(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)N1C(=O)CCC1C(=O)NC(Cc1ccccc1)C(=O)O
InChI Key	LLJVLFLQFZLADX-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic acids and derivatives
Class	carboxylic acids and derivatives
Subclass	amino acids, peptides, and analogues
Direct Parent	oligopeptides
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	alpha amino acid amides alpha amino acids amphetamines and derivatives aspartic acid and derivatives azacyclic compounds benzene and substituted derivatives carbonyl compounds carboximidamides carboxylic acids dicarboximides dicarboxylic acids and derivatives guanidines heteroaromatic compounds hydrocarbon derivatives imidazoles isoleucine and derivatives monoalkylamines n-acyl amines n-acyl-alpha amino acids n-acylpyrrolidines n-substituted carboxylic acid imides organic oxides organopnictogen compounds phenylalanine and derivatives phenylpropanoic acids proline and derivatives propargyl-type 1,3-dipolar organic compounds pyrrolidine-2-ones pyrrolidinecarboxamides secondary carboxylic acid amides valine and derivatives
Substituents	2-pyrrolidone monocyclic benzene moiety carboxylic acid alpha-amino acid or derivatives organonitrogen compound alpha-amino acid pyrrolidone isoleucine or derivatives organoheterocyclic compound n-acyl-alpha amino acid or derivatives alpha-amino acid amide azacycle n-acyl-alpha-amino acid valine or derivatives heteroaromatic compound organic 1,3-dipolar compound n-substituted-alpha-amino acid carboxylic acid imide secondary carboxylic acid amide pyrrolidine carboxylic acid or derivatives aspartic acid or derivatives dicarboxylic acid 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 propargyl-type 1,3-dipolar organic compound organic oxide imidazole organopnictogen compound dicarboximide pyrrolidine carboxylic acid imide, n-substituted amphetamine or derivatives azole proline or derivatives carboximidamide carboxamide group n-acyl-amine phenylalanine or derivatives organic oxygen compound benzenoid alpha-oligopeptide organic nitrogen compound organooxygen compound

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