DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 10:06:15 UTC
Update Date	2025-03-24 20:36:30 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01504593
Frequency	0.8
Structure
Chemical Formula	C₅₁H₆₅N₁₃O₁₁S₂
Molecular Mass	1099.4368
SMILES	N=C(N)NCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCC(N)=O)C(=O)N1)C(=O)O
InChI Key	XAFDFQDAOMBZFM-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 arginine and derivatives azacyclic compounds benzene and substituted derivatives carbonyl compounds carboximidamides carboxylic acids cyclic peptides fatty amides guanidines heteroaromatic compounds hydrocarbon derivatives imines indoles lactams macrolactams monoalkylamines monocarboxylic acids and derivatives n-acyl-alpha amino acids n-acylpyrrolidines organic disulfides organic oxides organopnictogen compounds primary carboxylic acid amides proline and derivatives pyrroles pyrrolidinecarboxamides secondary carboxylic acid amides tertiary carboxylic acid amides
Substituents	monocyclic benzene moiety lactam carboxylic acid 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 heteroaromatic compound secondary carboxylic acid amide pyrrolidine carboxylic acid or derivatives organic disulfide pyrrole phenol hydrocarbon derivative primary aliphatic amine pyrrolidine-2-carboxamide primary carboxylic acid amide fatty acyl carbonyl group aromatic heteromonocyclic compound indole guanidine imine fatty amide n-acylpyrrolidine 1-hydroxy-2-unsubstituted benzenoid carboxylic acid derivative organic oxide arginine or derivatives tertiary carboxylic acid amide organopnictogen compound pyrrolidine proline or derivatives indole or derivatives carboximidamide carboxamide group monocarboxylic acid or derivatives organic oxygen compound cyclic alpha peptide benzenoid organic nitrogen compound organooxygen compound

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