DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 08:50:53 UTC
Update Date	2025-03-25 00:26:29 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01325375
Frequency	1.0
Structure
Chemical Formula	C₄₃H₅₉N₁₃O₁₂S₃
Molecular Mass	1045.3568
SMILES	N=C(O)CCC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CSCC2C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)C(CC(=N)O)NC1=O
InChI Key	PXVZJZIATMUAIJ-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	oligopeptides
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids alpha amino acids arginine and derivatives azacyclic compounds benzene and substituted derivatives carbonyl compounds carboximidamides carboximidic acids carboxylic acids cyclic peptides dialkylthioethers guanidines hydrocarbon derivatives imines lactams macrolactams monoalkylamines monocarboxylic acids and derivatives n-acyl-alpha amino acids organic disulfides organic oxides organopnictogen compounds secondary carboxylic acid amides tertiary carboxylic acid amides thiazolidines thiohemiaminal derivatives
Substituents	carboximidic acid monocyclic benzene moiety carbonyl group lactam carboxylic acid aromatic heteromonocyclic compound guanidine imine 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 hemithioaminal organopnictogen compound organoheterocyclic compound n-acyl-alpha amino acid or derivatives azacycle n-acyl-alpha-amino acid dialkylthioether carboximidamide carboxamide group secondary carboxylic acid amide monocarboxylic acid or derivatives organic oxygen compound cyclic alpha peptide thioether organic disulfide phenol hydrocarbon derivative benzenoid primary aliphatic amine alpha-oligopeptide organic nitrogen compound organooxygen compound thiazolidine

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