DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 08:24:11 UTC
Update Date	2025-03-25 00:16:49 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01262519
Frequency	1.1
Structure
Chemical Formula	C₄₂H₆₀N₁₂O₁₀S₃
Molecular Mass	988.3717
SMILES	N=C(N)NCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)SCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)N1)C(=O)O
InChI Key	BWWPLVHSFQNTEA-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 arginine and derivatives azacyclic compounds benzene and substituted derivatives carbonyl compounds carboximidamides carboxylic acids cyclic peptides dialkylthioethers fatty amides guanidines hydrocarbon derivatives imines lactams macrolactams monoalkylamines monocarboxylic acids and derivatives n-acyl-alpha amino acids n-acylpyrrolidines organic disulfides organic oxides organopnictogen compounds primary carboxylic acid amides proline and derivatives pyrrolidinecarboxamides secondary carboxylic acid amides tertiary carboxylic acid amides thiohemiaminal derivatives
Substituents	primary carboxylic acid amide fatty acyl monocyclic benzene moiety carbonyl group lactam carboxylic acid aromatic heteromonocyclic compound guanidine imine fatty amide n-acylpyrrolidine 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives carboxylic acid derivative macrolactam organic oxide arginine or derivatives tertiary carboxylic acid amide organonitrogen compound alpha-amino acid hemithioaminal 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 dialkylthioether carboximidamide carboxamide group secondary carboxylic acid amide monocarboxylic acid or derivatives pyrrolidine carboxylic acid or derivatives organic oxygen compound cyclic alpha peptide thioether organic disulfide phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound pyrrolidine-2-carboxamide organooxygen compound

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