DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 13:30:42 UTC
Update Date	2025-03-24 22:06:18 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01992261
Frequency	0.6
Structure
Chemical Formula	C₄₄H₆₉N₁₃O₁₃S₂
Molecular Mass	1051.4579
SMILES	CCC(C)C1NC(=O)C(Cc2ccc(O)c(OC)c2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CCCCN)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O
InChI Key	IROLEDQQWYWIFT-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 methoxybenzenes methoxyphenols 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 methoxyphenol alpha-amino acid or derivatives alkyl aryl ether carboxylic acid derivative 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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