DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 06:19:22 UTC
Update Date	2025-03-24 16:46:59 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00961179
Frequency	1.5
Structure
Chemical Formula	C₄₇H₆₇N₁₃O₁₂S₂
Molecular Mass	1069.4474
SMILES	NCCCCC(NC(=O)C1CCCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChI Key	ABTQROAUSMGXJD-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic acids and derivatives
Class	carboxylic acids and derivatives
Subclass	amino acids, peptides, and analogues
Direct Parent	oligopeptides
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids alpha amino acid amides alpha amino acids azacyclic compounds benzene and substituted derivatives carbonyl compounds carboxylic acids and derivatives cyclic peptides hydrocarbon derivatives lactams macrolactams monoalkylamines n-acyl amines n-acyl-alpha amino acids n-acylpiperidines organic disulfides organic oxides organonitrogen compounds organopnictogen compounds piperidinecarboxamides primary carboxylic acid amides secondary carboxylic acid amides tertiary carboxylic acid amides
Substituents	primary carboxylic acid amide fatty acyl monocyclic benzene moiety carbonyl group lactam aromatic heteromonocyclic compound fatty amide 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives macrolactam organic oxide tertiary carboxylic acid amide organonitrogen compound alpha-amino acid organopnictogen compound piperidine organoheterocyclic compound n-acyl-alpha amino acid or derivatives alpha-amino acid amide azacycle n-acyl-alpha-amino acid piperidinecarboxamide carboxamide group n-acyl-amine n-substituted-alpha-amino acid secondary carboxylic acid amide n-acyl-piperidine organic oxygen compound cyclic alpha peptide organic disulfide phenol hydrocarbon derivative benzenoid primary aliphatic amine alpha-oligopeptide organic nitrogen compound 2-piperidinecarboxamide organooxygen compound

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