DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 10:52:58 UTC
Update Date	2025-03-24 20:56:09 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01616530
Frequency	0.8
Structure
Chemical Formula	C₄₉H₆₁N₁₁O₁₄S₂
Molecular Mass	1091.3841
SMILES	NC(=O)CCC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(Cc2ccc(O)cc2)C(=O)NCC(=O)O)NC(=O)C(CC(N)=O)NC1=O
InChI Key	HUYKOMSGKPVXEU-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 acyl glycines alpha amino acid amides alpha amino acids amphetamines and derivatives azacyclic compounds benzene and substituted derivatives carbonyl compounds carboxylic acids cyclic peptides fatty amides hydrocarbon derivatives lactams macrolactams monoalkylamines monocarboxylic acids and derivatives n-acylpyrrolidines organic disulfides organic oxides organonitrogen compounds organopnictogen compounds phenylalanine and derivatives primary carboxylic acid amides proline and derivatives pyrrolidinecarboxamides secondary carboxylic acid amides tertiary carboxylic acid amides tyrosine and derivatives
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 carboxylic acid derivative macrolactam organic oxide tertiary carboxylic acid amide organonitrogen compound alpha-amino acid organopnictogen compound pyrrolidine organoheterocyclic compound amphetamine or derivatives n-acyl-alpha amino acid or derivatives proline or derivatives polypeptide tyrosine or derivatives alpha-amino acid amide azacycle n-acyl-alpha-amino acid carboxamide group n-acylglycine n-substituted-alpha-amino acid secondary carboxylic acid amide monocarboxylic acid or derivatives pyrrolidine carboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound cyclic alpha peptide organic disulfide phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound pyrrolidine-2-carboxamide organooxygen compound

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