DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 16:26:01 UTC
Update Date	2025-03-25 01:25:56 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02399197
Frequency	0.5
Structure
Chemical Formula	C₄₉H₆₄N₁₂O₁₁S₂
Molecular Mass	1060.4259
SMILES	N=C(O)CCC1NC(=O)C(Cc2ccccc2)NC(=O)C(C(=O)N2CCCC2C(=O)NC(CCCNC(=N)N)C(=O)O)CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)NC1=O
InChI Key	RUIBMTUZGBAMTD-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic acids and derivatives
Class	carboxylic acids and derivatives
Subclass	amino acids, peptides, and analogues
Direct Parent	cyclic peptides
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 carboximidamides carboximidic acids carboxylic acids dipeptides guanidines hydrocarbon derivatives imines lactams macrolactams 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	carboximidic acid 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 macrolactam organic oxide arginine or derivatives tertiary carboxylic acid amide organonitrogen compound alpha-amino acid organopnictogen compound pyrrolidine organoheterocyclic compound n-acyl-alpha amino acid or derivatives proline or derivatives alpha-amino acid amide azacycle n-acyl-alpha-amino acid carboximidamide carboxamide group alpha-dipeptide 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 1,3-dicarbonyl compound pyrrolidine-2-carboxamide organooxygen compound

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