DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:40:09 UTC
Update Date	2025-03-25 00:46:35 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02156136
Frequency	0.5
Structure
Chemical Formula	C₂₂H₂₈N₆O₄S
Molecular Mass	472.1893
SMILES	CSCCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
InChI Key	HJXWDGGIORSQQF-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic polymers
Class	polypeptides
Subclass	polypeptides
Direct Parent	polypeptides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	alpha amino acid amides alpha amino acids azacyclic compounds benzenoids carbonyl compounds carboxylic acids dialkylthioethers fatty amides heteroaromatic compounds hydrocarbon derivatives imidazoles indoles methionine and derivatives monoalkylamines monocarboxylic acids and derivatives n-acyl-alpha amino acids organic oxides organonitrogen compounds organopnictogen compounds peptides pyrroles secondary carboxylic acid amides sulfenyl compounds thia fatty acids
Substituents	fatty acyl carbonyl group carboxylic acid indole fatty amide alpha-amino acid or derivatives organosulfur compound carboxylic acid derivative alpha peptide organic oxide aromatic heteropolycyclic compound imidazole organonitrogen compound alpha-amino acid organopnictogen compound organoheterocyclic compound azole n-acyl-alpha amino acid or derivatives polypeptide sulfenyl compound alpha-amino acid amide azacycle n-acyl-alpha-amino acid dialkylthioether heteroaromatic compound indole or derivatives carboxamide group n-substituted-alpha-amino acid secondary carboxylic acid amide monocarboxylic acid or derivatives thia fatty acid organic oxygen compound thioether pyrrole methionine or derivatives hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound organooxygen compound

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