DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 16:55:27 UTC
Update Date	2025-03-25 01:38:04 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02468215
Frequency	0.5
Structure
Chemical Formula	C₆₂H₈₉N₁₅O₁₆S₂
Molecular Mass	1363.6053
SMILES	CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(C(C)CC)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(C)C)C(=O)O
InChI Key	PNNZSIGTNSVUKS-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 azacyclic compounds benzene and substituted derivatives carbonyl compounds carboxylic acids cyclic peptides heteroaromatic compounds hydrocarbon derivatives imidazoles isoleucine and derivatives lactams leucine and derivatives monoalkylamines monocarboxylic acids and derivatives n-acyl amines n-acyl-alpha amino acids n-acylpyrrolidines organic disulfides organic oxides organonitrogen compounds organopnictogen compounds phenylalanine and derivatives primary carboxylic acid amides proline and derivatives pyrrolidinecarboxamides secondary carboxylic acid amides tertiary carboxylic acid amides tyrosine and derivatives
Substituents	monocyclic benzene moiety lactam carboxylic acid alpha-amino acid or derivatives 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 organic disulfide phenol hydrocarbon derivative primary aliphatic amine pyrrolidine-2-carboxamide primary carboxylic acid amide fatty acyl carbonyl group aromatic heteromonocyclic compound 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 monocarboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound cyclic alpha peptide benzenoid organic nitrogen compound organooxygen compound

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