DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 11:51:44 UTC
Update Date	2025-03-24 21:22:34 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01758240
Frequency	0.7
Structure
Chemical Formula	C₄₇H₆₇N₁₃O₁₃S₂
Molecular Mass	1085.4423
SMILES	COc1ccc(CC2NC(=O)C(Cc3ccc(O)cc3)NC(=O)C(N)CSSCC(C(=O)N3CCCC3C(=O)NC(CCCCN)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC2=O)cc1
InChI Key	VWVBYFQDFPJYOY-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 alkyl aryl ethers alpha amino acid amides alpha amino acids anisoles azacyclic compounds carbonyl compounds carboxylic acids and derivatives cyclic peptides hydrocarbon derivatives lactams macrolactams methoxybenzenes monoalkylamines n-acyl amines n-acyl-alpha amino acids n-acylpyrrolidines organic disulfides organic oxides organonitrogen compounds organopnictogen compounds phenoxy compounds primary carboxylic acid amides proline and derivatives pyrrolidinecarboxamides secondary carboxylic acid amides tertiary carboxylic acid amides
Substituents	primary carboxylic acid amide fatty acyl phenol ether monocyclic benzene moiety carbonyl group ether lactam aromatic heteromonocyclic compound fatty amide n-acylpyrrolidine 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives alkyl aryl ether carboxylic acid derivative macrolactam organic oxide tertiary carboxylic acid amide organonitrogen compound alpha-amino acid organopnictogen compound pyrrolidine organoheterocyclic compound n-acyl-alpha amino acid or derivatives proline or derivatives polypeptide alpha-amino acid amide azacycle n-acyl-alpha-amino acid carboxamide group methoxybenzene n-acyl-amine n-substituted-alpha-amino acid secondary carboxylic acid amide pyrrolidine carboxylic acid or derivatives organic oxygen compound cyclic alpha peptide anisole organic disulfide phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound pyrrolidine-2-carboxamide phenoxy compound organooxygen compound

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