DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:59:13 UTC
Update Date	2025-03-25 00:53:25 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02199455
Frequency	0.5
Structure
Chemical Formula	C₂₀H₂₆N₆O₈S₂
Molecular Mass	542.1254
SMILES	NC(=O)CC1NC(=O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)O)NC1=O
InChI Key	FOCKGIHTULELPM-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-hydroxy-2-unsubstituted benzenoids alpha amino acids azacyclic compounds benzene and substituted derivatives carbonyl compounds carboxylic acids dicarboximides dipeptides hydrocarbon derivatives lactams monoalkylamines monocarboxylic acids and derivatives n-acyl ureas organic carbonic acids and derivatives organic disulfides organic oxides organonitrogen compounds organopnictogen compounds primary carboxylic acid amides secondary carboxylic acid amides
Substituents	primary carboxylic acid amide monocyclic benzene moiety carbonyl group lactam carboxylic acid aromatic heteromonocyclic compound 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives organic oxide organonitrogen compound alpha-amino acid organopnictogen compound dicarboximide ureide organoheterocyclic compound n-acyl urea carbonic acid derivative azacycle carboxamide group alpha-dipeptide 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 organooxygen compound

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