DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 13:33:37 UTC
Update Date	2025-03-24 22:07:29 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01999159
Frequency	0.6
Structure
Chemical Formula	C₅₁H₇₂N₁₀O₁₂
Molecular Mass	1016.5331
SMILES	CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C(N)CC(=O)O)C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O)C(C)CC
InChI Key	XUMCYIAXYVOYIY-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 aspartic acid and derivatives azacyclic compounds benzene and substituted derivatives carbonyl compounds carboxylic acids dicarboxylic acids and derivatives heteroaromatic compounds hydrocarbon derivatives imidazoles isoleucine and derivatives leucine and derivatives monoalkylamines 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 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 azacycle n-acyl-alpha-amino acid heteroaromatic compound n-substituted-alpha-amino acid secondary carboxylic acid amide pyrrolidine carboxylic acid or derivatives aspartic acid or derivatives dicarboxylic acid 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 carboxylic acid derivative organic oxide imidazole leucine or derivatives tertiary carboxylic acid amide organopnictogen compound pyrrolidine amphetamine or derivatives azole proline or derivatives carboxamide group n-acyl-amine phenylalanine or derivatives organic oxygen compound benzenoid organic nitrogen compound organooxygen compound

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