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	DMID01999072
Frequency	0.6
Structure
Chemical Formula	C₄₄H₆₄N₁₀O₉
Molecular Mass	876.4858
SMILES	CCC(C)C(NC(=O)C(NC(Cc1cnc[nH]1)C(=O)NC(CC(C)C)C(=O)O)C(C)CC)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O
InChI Key	BNKOHRVOFXCSPP-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 amino acids amphetamines and derivatives azacyclic compounds benzene and substituted derivatives carbonyl compounds carboxylic acids dialkylamines dicarboxylic acids and derivatives heteroaromatic compounds hydrocarbon derivatives imidazoles isoleucine and derivatives leucine 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 pyrrolidinecarboxamides secondary carboxylic acid amides tertiary carboxylic acid amides
Substituents	monocyclic benzene moiety carboxylic acid amino acid or derivatives alpha-amino acid or derivatives alpha peptide organonitrogen compound alpha-amino acid isoleucine or derivatives organoheterocyclic compound n-acyl-alpha amino acid or derivatives secondary aliphatic amine polypeptide alpha-amino acid amide azacycle n-acyl-alpha-amino acid heteroaromatic compound n-substituted-alpha-amino acid secondary carboxylic acid amide pyrrolidine carboxylic acid or derivatives dicarboxylic acid or derivatives hydrocarbon derivative pyrrolidine-2-carboxamide amine fatty acyl carbonyl group aromatic heteromonocyclic compound 3-phenylpropanoic-acid amino acid fatty amide n-acylpyrrolidine carboxylic acid derivative organic oxide imidazole leucine or derivatives tertiary carboxylic acid amide organopnictogen compound pyrrolidine amphetamine or derivatives azole proline or derivatives secondary amine carboxamide group n-acyl-amine phenylalanine or derivatives organic oxygen compound benzenoid organic nitrogen compound organooxygen compound

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