DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 09:42:21 UTC
Update Date	2025-03-24 20:26:36 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01448159
Frequency	0.9
Structure
Chemical Formula	C₅₆H₇₅N₁₃O₁₅S₂
Molecular Mass	1233.4947
SMILES	COc1cc(CC2NC(=O)C(Cc3ccc(O)cc3)NC(=O)C(N)CSSCC(C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(Cc3ccccc3)NC2=O)ccc1O
InChI Key	VNSMLTFQVDQHLI-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 leucine and derivatives macrolactams 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	phenol ether monocyclic benzene moiety lactam methoxyphenol alpha-amino acid or derivatives macrolactam organonitrogen compound alpha-amino acid organoheterocyclic compound n-acyl-alpha amino acid or derivatives polypeptide alpha-amino acid amide azacycle n-acyl-alpha-amino acid methoxybenzene n-substituted-alpha-amino acid 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 fatty amide n-acylpyrrolidine 1-hydroxy-2-unsubstituted benzenoid alkyl aryl ether carboxylic acid derivative organic oxide leucine or derivatives tertiary carboxylic acid amide organopnictogen compound pyrrolidine proline or derivatives carboxamide group n-acyl-amine organic oxygen compound cyclic alpha peptide benzenoid organic nitrogen compound organooxygen compound

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