DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 09:44:17 UTC
Update Date	2025-03-24 20:27:21 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01452469
Frequency	0.9
Structure
Chemical Formula	C₄₀H₅₅N₉O₁₁S₂
Molecular Mass	901.3462
SMILES	CC(O)C(C1CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)N1CCCC1C(=O)O
InChI Key	LMDSRCXUIGFJKO-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic polymers
Class	polypeptides
Subclass	polypeptides
Direct Parent	polypeptides
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1,2-aminoalcohols 1-hydroxy-2-unsubstituted benzenoids alpha amino acids amino acids azacyclic compounds benzene and substituted derivatives carbonyl compounds carboxylic acids cyclic peptides fatty amides hydrocarbon derivatives lactams macrolactams monoalkylamines monocarboxylic acids and derivatives n-alkylpyrrolidines organic disulfides organic oxides organopnictogen compounds primary carboxylic acid amides proline and derivatives pyrrolidine carboxylic acids secondary alcohols secondary carboxylic acid amides trialkylamines
Substituents	primary carboxylic acid amide fatty acyl monocyclic benzene moiety carbonyl group lactam carboxylic acid aromatic heteromonocyclic compound amino acid or derivatives amino acid fatty amide 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives carboxylic acid derivative macrolactam organic oxide pyrrolidine carboxylic acid alpha-amino acid organonitrogen compound organopnictogen compound pyrrolidine tertiary amine organoheterocyclic compound proline or derivatives alcohol polypeptide azacycle n-alkylpyrrolidine 1,2-aminoalcohol tertiary aliphatic amine carboxamide group secondary carboxylic acid amide monocarboxylic acid or derivatives pyrrolidine carboxylic acid or derivatives organic oxygen compound cyclic alpha peptide organic disulfide secondary alcohol phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound amine organooxygen compound

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