DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 11:56:43 UTC
Update Date	2025-03-24 21:24:47 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01769928
Frequency	0.7
Structure
Chemical Formula	C₄₄H₆₀N₁₂O₁₂S₂
Molecular Mass	1012.3895
SMILES	N=C(N)NCCCC(NC(=O)C1CCCN1C(=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)C1=O)C(=O)O
InChI Key	ZKNLANSYPQAADW-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 arginine and derivatives azacyclic compounds benzene and substituted derivatives beta amino acids and derivatives carboximidamides carboxylic acids cyclic ketones cyclic peptides 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
Substituents	monocyclic benzene moiety lactam carboxylic acid alpha-amino acid or derivatives macrolactam ketone 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 secondary carboxylic acid amide pyrrolidine carboxylic acid or derivatives organic disulfide phenol hydrocarbon derivative primary aliphatic amine 1,3-dicarbonyl compound pyrrolidine-2-carboxamide primary carboxylic acid amide fatty acyl carbonyl group aromatic heteromonocyclic compound guanidine imine fatty amide n-acylpyrrolidine 1-hydroxy-2-unsubstituted benzenoid cyclic ketone carboxylic acid derivative organic oxide arginine or derivatives tertiary carboxylic acid amide organopnictogen compound pyrrolidine proline or derivatives carboximidamide carboxamide group beta amino acid or derivatives monocarboxylic acid or derivatives organic oxygen compound cyclic alpha peptide benzenoid organic nitrogen compound organooxygen compound

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