DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 12:12:04 UTC
Update Date	2025-03-24 21:31:44 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01806168
Frequency	0.7
Structure
Chemical Formula	C₄₈H₇₁N₁₃O₁₁S₂
Molecular Mass	1069.4837
SMILES	CCC(C)C(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)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)O
InChI Key	JJAALGWQRZTFQL-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 arginine and derivatives azacyclic compounds benzene and substituted derivatives carbonyl compounds carboximidamides carboximidic acids carboxylic acids cyclic peptides guanidines hydrocarbon derivatives imines lactams macrolactams monoalkylamines monocarboxylic acids and derivatives n-acyl-alpha amino acids n-alkylpyrrolidines organic disulfides organic oxides organopnictogen compounds proline and derivatives pyrrolidinecarboxamides secondary carboxylic acid amides trialkylamines
Substituents	carboximidic acid monocyclic benzene moiety carbonyl group lactam carboxylic acid aromatic heteromonocyclic compound amino acid or derivatives amino acid guanidine imine 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives carboxylic acid derivative macrolactam organic oxide arginine or derivatives organonitrogen compound alpha-amino acid organopnictogen compound pyrrolidine tertiary amine organoheterocyclic compound n-acyl-alpha amino acid or derivatives proline or derivatives polypeptide alpha-amino acid amide azacycle n-acyl-alpha-amino acid n-alkylpyrrolidine tertiary aliphatic amine carboximidamide carboxamide group secondary carboxylic acid amide monocarboxylic acid or derivatives pyrrolidine carboxylic acid or derivatives organic oxygen compound cyclic alpha peptide organic disulfide phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound pyrrolidine-2-carboxamide amine organooxygen compound

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