DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:09:44 UTC
Update Date	2025-03-25 00:57:17 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02223862
Frequency	0.5
Structure
Chemical Formula	C₃₉H₅₀N₈O₁₃S₂
Molecular Mass	902.2939
SMILES	NC(=O)CCC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CC(O)CC2C(=O)O)NC(=O)C(CCC(=O)O)NC1=O
InChI Key	UUBDZLDOVCRJAX-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 azacyclic compounds benzene and substituted derivatives carbonyl compounds carboxylic acids cyclic peptides dicarboxylic acids and derivatives fatty amides hydrocarbon derivatives lactams macrolactams monoalkylamines n-acyl-alpha amino acids n-acylpyrrolidines organic disulfides organic oxides organonitrogen compounds organopnictogen compounds primary carboxylic acid amides proline and derivatives pyrrolidine carboxylic acids secondary alcohols secondary carboxylic acid amides tertiary carboxylic acid amides
Substituents	primary carboxylic acid amide fatty acyl monocyclic benzene moiety carbonyl group lactam carboxylic acid aromatic heteromonocyclic compound fatty amide n-acylpyrrolidine 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives macrolactam organic oxide pyrrolidine carboxylic acid tertiary carboxylic acid amide organonitrogen compound alpha-amino acid organopnictogen compound pyrrolidine organoheterocyclic compound n-acyl-alpha amino acid or derivatives proline or derivatives alcohol azacycle n-acyl-alpha-amino acid carboxamide group secondary carboxylic acid amide pyrrolidine carboxylic acid or derivatives organic oxygen compound cyclic alpha peptide organic disulfide secondary alcohol dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid primary aliphatic amine alpha-oligopeptide organic nitrogen compound organooxygen compound

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