DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:20:37 UTC
Update Date	2025-03-21 18:36:41 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00111856
Frequency	23.8
Structure
Chemical Formula	C₄₁H₅₄N₁₂O₉S₂
Molecular Mass	922.3578
SMILES	N=C(N)NCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2cnc[nH]2)C(=O)NC(Cc2ccccc2)C(=O)N1)C(=O)O
InChI Key	FWUYEDZFCOKAFY-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 guanidines heteroaromatic compounds hydrocarbon derivatives imidazoles imines lactams monoalkylamines monocarboxylic acids and derivatives n-acyl-alpha amino acids n-acylpyrrolidines organic disulfides organic oxides organopnictogen compounds proline and derivatives pyrrolidinecarboxamides secondary carboxylic acid amides tertiary carboxylic acid amides
Substituents	monocyclic benzene moiety carbonyl group lactam carboxylic acid aromatic heteromonocyclic compound guanidine imine n-acylpyrrolidine 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives carboxylic acid derivative organic oxide imidazole arginine or derivatives tertiary carboxylic acid amide organonitrogen compound alpha-amino acid organopnictogen compound pyrrolidine organoheterocyclic compound azole n-acyl-alpha amino acid or derivatives proline or derivatives polypeptide alpha-amino acid amide azacycle n-acyl-alpha-amino acid heteroaromatic compound 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 organooxygen compound

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