DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:42:14 UTC
Update Date	2025-03-25 01:09:12 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02297758
Frequency	0.5
Structure
Chemical Formula	C₄₆H₆₄N₁₄O₁₄S₂
Molecular Mass	1100.4168
SMILES	NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChI Key	MAOXNWHKTSCGCL-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 acid amides alpha amino acids azacyclic compounds carbonyl compounds carboxylic acids and derivatives cyclic peptides hydrocarbon derivatives lactams macrolactams monoalkylamines n-acyl amines n-acyl-alpha amino acids n-acylpyrrolidines nitroaromatic compounds nitrobenzenes nitrophenols organic disulfides organic oxides organic oxoanionic compounds organic oxoazanium compounds organonitrogen compounds organopnictogen compounds primary carboxylic acid amides proline and derivatives propargyl-type 1,3-dipolar organic compounds pyrrolidinecarboxamides secondary carboxylic acid amides tertiary carboxylic acid amides
Substituents	monocyclic benzene moiety lactam alpha-amino acid or derivatives macrolactam c-nitro compound organonitrogen compound alpha-amino acid organoheterocyclic compound nitrobenzene n-acyl-alpha amino acid or derivatives nitroaromatic compound polypeptide alpha-amino acid amide azacycle n-acyl-alpha-amino acid organic 1,3-dipolar compound n-substituted-alpha-amino acid secondary carboxylic acid amide pyrrolidine carboxylic acid or derivatives organic disulfide phenol hydrocarbon derivative primary aliphatic amine pyrrolidine-2-carboxamide organic hyponitrite primary carboxylic acid amide fatty acyl carbonyl group aromatic heteromonocyclic compound allyl-type 1,3-dipolar organic compound fatty amide n-acylpyrrolidine 1-hydroxy-2-unsubstituted benzenoid carboxylic acid derivative organic nitro compound propargyl-type 1,3-dipolar organic compound organic oxide tertiary carboxylic acid amide organopnictogen compound organic oxoazanium pyrrolidine nitrophenol proline or derivatives carboxamide group n-acyl-amine organic oxygen compound cyclic alpha peptide benzenoid organic nitrogen compound organooxygen compound

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