DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 13:32:57 UTC
Update Date	2025-03-24 22:07:14 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01997556
Frequency	0.6
Structure
Chemical Formula	C₄₄H₆₁N₁₃O₁₂S₂
Molecular Mass	1027.4004
SMILES	N=C(O)CCC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CCC(=O)O)CNC(=N)N)NC(=O)C(CC(=N)O)NC1=O
InChI Key	YDSRZYNLXCSPBJ-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 azacyclic compounds benzene and substituted derivatives carbonyl compounds carboximidamides carboximidic acids carboxylic acids cyclic peptides delta amino acids and derivatives gamma amino acids and derivatives guanidines hydrocarbon derivatives imines lactams macrolactams monoalkylamines monocarboxylic acids and derivatives n-acylpyrrolidines organic disulfides organic oxides organopnictogen compounds proline and derivatives pyrrolidinecarboxamides secondary carboxylic acid amides tertiary carboxylic acid amides
Substituents	carboximidic acid monocyclic benzene moiety carbonyl group lactam carboxylic acid aromatic heteromonocyclic compound gamma amino acid or derivatives guanidine imine n-acylpyrrolidine 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives carboxylic acid derivative macrolactam organic oxide tertiary carboxylic acid amide organonitrogen compound alpha-amino acid organopnictogen compound delta amino acid or derivatives pyrrolidine organoheterocyclic compound proline or derivatives polypeptide alpha-amino acid amide azacycle 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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