DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 08:12:42 UTC
Update Date	2025-03-24 22:37:29 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01234456
Frequency	1.1
Structure
Chemical Formula	C₄₇H₆₈N₁₄O₁₂S₂
Molecular Mass	1084.4583
SMILES	N=C(N)NCCCC(NC(=O)C1CCCN1C(CCC(N)=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)O
InChI Key	DKTYPILHFFLSCM-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 carboxylic acids cyclic peptides fatty amides guanidines hydrocarbon derivatives imines lactams macrolactams monoalkylamines monocarboxylic acids and derivatives n-acyl-alpha amino acids n-alkylpyrrolidines organic disulfides organic oxides organopnictogen compounds primary carboxylic acid amides proline and derivatives pyrrolidinecarboxamides secondary carboxylic acid amides trialkylamines
Substituents	monocyclic benzene moiety lactam carboxylic acid amino acid or derivatives alpha-amino acid or derivatives macrolactam organonitrogen compound alpha-amino acid organoheterocyclic compound n-acyl-alpha amino acid or derivatives polypeptide alpha-amino acid amide azacycle n-acyl-alpha-amino acid tertiary aliphatic amine secondary carboxylic acid amide pyrrolidine carboxylic acid or derivatives organic disulfide phenol hydrocarbon derivative primary aliphatic amine pyrrolidine-2-carboxamide amine primary carboxylic acid amide fatty acyl carbonyl group aromatic heteromonocyclic compound amino acid guanidine imine fatty amide 1-hydroxy-2-unsubstituted benzenoid carboxylic acid derivative organic oxide arginine or derivatives organopnictogen compound pyrrolidine tertiary amine proline or derivatives n-alkylpyrrolidine carboximidamide carboxamide group monocarboxylic acid or derivatives organic oxygen compound cyclic alpha peptide benzenoid organic nitrogen compound organooxygen compound

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