DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 13:33:35 UTC
Update Date	2025-03-24 22:07:29 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01999055
Frequency	0.6
Structure
Chemical Formula	C₄₇H₆₉N₁₅O₁₁
Molecular Mass	1019.5301
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(=O)C(=O)NC(Cc1cnc[nH]1)C(Cc1cnc[nH]1)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O
InChI Key	KEDWZNFIWLTGJU-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 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-alkylpyrrolidines n-unsubstituted carboxylic acid imides organic oxides organopnictogen compounds phenylalanine and derivatives phenylpropanoic acids proline and derivatives propargyl-type 1,3-dipolar organic compounds pyrrolidinecarboxamides secondary carboxylic acid amides trialkylamines valine and derivatives
Substituents	monocyclic benzene moiety carboxylic acid amino acid or derivatives alpha-amino acid or derivatives carboxylic acid imide, n-unsubstituted organonitrogen compound alpha-amino acid 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 tertiary aliphatic amine 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 amine fatty acyl carbonyl group aromatic heteromonocyclic compound 3-phenylpropanoic-acid amino acid guanidine fatty amide propargyl-type 1,3-dipolar organic compound organic oxide imidazole organopnictogen compound dicarboximide pyrrolidine tertiary amine amphetamine or derivatives azole proline or derivatives n-alkylpyrrolidine carboximidamide carboxamide group n-acyl-amine phenylalanine or derivatives organic oxygen compound benzenoid alpha-oligopeptide organic nitrogen compound organooxygen compound

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