DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 11:51:14 UTC
Update Date	2025-03-24 21:22:21 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01757068
Frequency	0.7
Structure
Chemical Formula	C₄₅H₆₃N₁₁O₁₃S₂
Molecular Mass	1029.4048
SMILES	COc1cc(CC2NC(=O)C(N)CSSCC(C(=O)N3CCCC3C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(Cc3ccccc3)NC2=O)ccc1O
InChI Key	ZGVICUNOZOIMCZ-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 cyclic peptides fatty amides heterocyclic fatty acids hydrocarbon derivatives hydroxy fatty acids lactams macrolactams medium-chain fatty acids medium-chain hydroxy acids and derivatives methoxybenzenes methoxyphenols monoalkylamines monocarboxylic acids and derivatives 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	phenol ether monocyclic benzene moiety lactam carboxylic acid methoxyphenol alpha-amino acid or derivatives macrolactam medium-chain hydroxy acid organonitrogen compound alpha-amino acid hydroxy fatty acid organoheterocyclic compound n-acyl-alpha amino acid or derivatives polypeptide alpha-amino acid amide azacycle n-acyl-alpha-amino acid methoxybenzene secondary carboxylic acid amide pyrrolidine carboxylic acid or derivatives anisole organic disulfide phenol hydrocarbon derivative primary aliphatic amine pyrrolidine-2-carboxamide phenoxy compound primary carboxylic acid amide fatty acyl carbonyl group ether aromatic heteromonocyclic compound heterocyclic fatty acid fatty amide n-acylpyrrolidine 1-hydroxy-2-unsubstituted benzenoid fatty acid alkyl aryl ether carboxylic acid derivative organic oxide tertiary carboxylic acid amide organopnictogen compound medium-chain fatty acid pyrrolidine proline or derivatives carboxamide group monocarboxylic acid or derivatives organic oxygen compound cyclic alpha peptide benzenoid organic nitrogen compound organooxygen compound

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