DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 06:18:37 UTC
Update Date	2025-03-24 16:46:37 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00959310
Frequency	1.5
Structure
Chemical Formula	C₄₆H₆₆N₁₂O₉
Molecular Mass	930.5076
SMILES	CCC(C)C(C(Cc1cnc[nH]1)NC(=O)C(=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(N)CCCN=C(N)N)C(C)C)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O
InChI Key	NFXLNGURQTZMCN-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	1-hydroxy-2-unsubstituted benzenoids alpha amino acid amides alpha amino acids amino acids amphetamines and derivatives azacyclic compounds benzene and substituted derivatives carbonyl compounds carboximidamides carboxylic acids dicarboximides guanidines heteroaromatic compounds hydrocarbon derivatives imidazoles monoalkylamines monocarboxylic acids and derivatives 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 tyrosine and derivatives 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 organoheterocyclic compound n-acyl-alpha amino acid or derivatives tyrosine 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 phenol hydrocarbon derivative primary aliphatic amine pyrrolidine-2-carboxamide amine fatty acyl carbonyl group aromatic heteromonocyclic compound 3-phenylpropanoic-acid amino acid guanidine fatty amide 1-hydroxy-2-unsubstituted benzenoid 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 monocarboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound benzenoid alpha-oligopeptide organic nitrogen compound organooxygen compound

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