DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:17:42 UTC
Update Date	2025-03-21 18:35:15 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00104709
Frequency	31.1
Structure
Chemical Formula	C₃₆H₄₇N₉O₁₂S₂
Molecular Mass	861.2786
SMILES	NC(=O)CCC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)NC(CO)C(=O)O)NC(=O)C(CC(N)=O)NC1=O
InChI Key	BKFAAHYRCMIDDH-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 acids azacyclic compounds benzene and substituted derivatives beta hydroxy acids and derivatives carbonyl compounds carboxylic acids cyclic peptides fatty amides hydrocarbon derivatives lactams macrolactams monoalkylamines monocarboxylic acids and derivatives n-acyl-alpha amino acids organic disulfides organic oxides organonitrogen compounds organopnictogen compounds primary alcohols primary carboxylic acid amides secondary carboxylic acid amides serine and derivatives
Substituents	primary carboxylic acid amide fatty acyl monocyclic benzene moiety carbonyl group lactam carboxylic acid aromatic heteromonocyclic compound fatty amide 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives carboxylic acid derivative macrolactam beta-hydroxy acid organic oxide organonitrogen compound alpha-amino acid organopnictogen compound primary alcohol organoheterocyclic compound n-acyl-alpha amino acid or derivatives alcohol polypeptide azacycle n-acyl-alpha-amino acid hydroxy acid carboxamide group secondary carboxylic acid amide monocarboxylic acid or derivatives organic oxygen compound cyclic alpha peptide organic disulfide phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound serine or derivatives organooxygen compound

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