DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 10:35:51 UTC
Update Date	2025-03-24 20:49:19 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01576819
Frequency	0.8
Structure
Chemical Formula	C₅₅H₇₀N₁₄O₁₄S₂
Molecular Mass	1214.4637
SMILES	NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChI Key	AGHUWZCJDVNLFE-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic polymers
Class	polypeptides
Subclass	polypeptides
Direct Parent	polypeptides
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1,3-dicarbonyl compounds 1-hydroxy-2-unsubstituted benzenoids alpha amino acid amides alpha amino acids azacyclic compounds benzene and substituted derivatives carboxylic acids cyclic peptides heteroaromatic compounds hydrocarbon derivatives indoles lactams macrolactams monoalkylamines monocarboxylic acids and derivatives n-acyl amines n-acyl-alpha amino acids n-acylpyrrolidines organic disulfides organic oxides organonitrogen compounds organopnictogen compounds primary carboxylic acid amides proline and derivatives pyrroles pyrrolidinecarboxamides secondary carboxylic acid amides tertiary carboxylic acid amides
Substituents	primary carboxylic acid amide fatty acyl monocyclic benzene moiety carbonyl group lactam carboxylic acid aromatic heteromonocyclic compound indole fatty amide n-acylpyrrolidine 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives carboxylic acid derivative macrolactam organic oxide tertiary carboxylic acid amide organonitrogen compound alpha-amino acid organopnictogen compound pyrrolidine organoheterocyclic compound n-acyl-alpha amino acid or derivatives proline or derivatives polypeptide alpha-amino acid amide azacycle n-acyl-alpha-amino acid heteroaromatic compound indole or derivatives carboxamide group n-acyl-amine n-substituted-alpha-amino acid secondary carboxylic acid amide monocarboxylic acid or derivatives pyrrolidine carboxylic acid or derivatives organic oxygen compound cyclic alpha peptide organic disulfide pyrrole phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound 1,3-dicarbonyl compound pyrrolidine-2-carboxamide organooxygen compound

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