DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 16:24:19 UTC
Update Date	2025-03-25 01:25:12 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02395253
Frequency	0.5
Structure
Chemical Formula	C₄₄H₆₂N₁₂O₁₁S₂
Molecular Mass	998.4102
SMILES	N=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(CCCCN)C(=O)O
InChI Key	FTXPXTVRGLLKHH-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 amidines azacyclic compounds benzene and substituted derivatives carbonyl compounds carboximidamides carboxylic acids cyclic peptides fatty amides heterocyclic fatty acids hydrocarbon derivatives hydroxy fatty acids lactams macrolactams medium-chain fatty acids medium-chain hydroxy acids and derivatives monoalkylamines monocarboxylic acids and derivatives n-acyl-alpha amino acids organic disulfides organic oxides organopnictogen compounds primary carboxylic acid amides proline and derivatives pyrrolidinecarboxamides secondary carboxylic acid amides
Substituents	primary carboxylic acid amide fatty acyl monocyclic benzene moiety carbonyl group lactam carboxylic acid aromatic heteromonocyclic compound heterocyclic fatty acid fatty amide 1-hydroxy-2-unsubstituted benzenoid fatty acid alpha-amino acid or derivatives amidine carboxylic acid derivative macrolactam medium-chain hydroxy acid organic oxide organonitrogen compound alpha-amino acid organopnictogen compound medium-chain fatty acid hydroxy fatty acid pyrrolidine organoheterocyclic compound n-acyl-alpha amino acid or derivatives proline or derivatives polypeptide alpha-amino acid amide azacycle n-acyl-alpha-amino acid 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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