DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 13:30:45 UTC
Update Date	2025-03-24 22:06:20 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01992376
Frequency	0.6
Structure
Chemical Formula	C₅₆H₈₇N₁₃O₉
Molecular Mass	1085.675
SMILES	CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(N)CCCN=C(N)N)C(C)C)C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(NC(Cc1ccccc1)C(=O)O)C(C)CC)C(C)CC
InChI Key	PUBNZBRLUXXTHG-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 amino acids amphetamines and derivatives azacyclic compounds benzene and substituted derivatives carbonyl compounds carboximidamides carboxylic acids dialkylamines guanidines heteroaromatic compounds hydrocarbon derivatives imidazoles isoleucine and derivatives monoalkylamines monocarboxylic acids and derivatives n-acyl amines n-acyl-alpha amino acids n-acylpyrrolidines organic oxides organopnictogen compounds peptides phenylalanine and derivatives phenylpropanoic acids propargyl-type 1,3-dipolar organic compounds secondary carboxylic acid amides tertiary carboxylic acid amides tyrosine and derivatives valine and derivatives
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 tyrosine 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 secondary carboxylic acid amide phenol hydrocarbon derivative primary aliphatic amine amine fatty acyl carbonyl group aromatic heteromonocyclic compound 3-phenylpropanoic-acid amino acid guanidine fatty amide n-acylpyrrolidine 1-hydroxy-2-unsubstituted benzenoid carboxylic acid derivative propargyl-type 1,3-dipolar organic compound organic oxide imidazole tertiary carboxylic acid amide organopnictogen compound pyrrolidine amphetamine or derivatives azole carboximidamide secondary amine carboxamide group n-acyl-amine monocarboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound benzenoid organic nitrogen compound organooxygen compound

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