DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 10:47:39 UTC
Update Date	2025-03-24 20:54:04 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01603791
Frequency	0.8
Structure
Chemical Formula	C₅₀H₆₇N₁₃O₁₁S₂
Molecular Mass	1089.4524
SMILES	N=C(N)NCCCC(=O)NC(Cc1ccc(O)cc1)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1
InChI Key	KMBGQYOAUNSBOR-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 alpha amino acids amphetamines and derivatives azacyclic compounds benzene and substituted derivatives carbonyl compounds carboximidamides carboxylic acids and derivatives cyclic peptides gamma amino acids and derivatives guanidines hydrocarbon derivatives imines lactams macrolactams monoalkylamines n-acyl amines n-acylpyrrolidines organic disulfides organic oxides organopnictogen compounds primary carboxylic acid amides secondary carboxylic acid amides tertiary carboxylic acid amides
Substituents	primary carboxylic acid amide fatty acyl monocyclic benzene moiety carbonyl group lactam aromatic heteromonocyclic compound gamma amino acid or derivatives guanidine imine 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 polypeptide azacycle carboximidamide carboxamide group n-acyl-amine secondary carboxylic acid amide organic oxygen compound cyclic alpha peptide organic disulfide phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound organooxygen compound

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