DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 08:19:43 UTC
Update Date	2025-03-25 00:15:01 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01251552
Frequency	1.1
Structure
Chemical Formula	C₄₇H₆₆N₁₂O₁₃S₄
Molecular Mass	1134.3755
SMILES	N=C(O)CC1NC(=O)C(CCC(N)=O)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CCCCN)C(=O)O)NC1=O
InChI Key	RDVAKLQKBHJXQJ-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 benzene and substituted derivatives carbonyl compounds carboximidic acids 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 monoalkylamines monocarboxylic acids and derivatives n-acyl-alpha amino acids n-acylpyrrolidines organic disulfides organic oxides organonitrogen compounds organopnictogen compounds primary carboxylic acid amides proline and derivatives pyrrolidinecarboxamides secondary carboxylic acid amides tertiary carboxylic acid amides thiocarboxylic acids and derivatives thiolactones
Substituents	carboximidic acid monocyclic benzene moiety lactam carboxylic acid 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 secondary carboxylic acid amide pyrrolidine carboxylic acid or derivatives organic disulfide phenol hydrocarbon derivative primary aliphatic amine pyrrolidine-2-carboxamide primary carboxylic acid amide fatty acyl carbonyl group aromatic heteromonocyclic compound heterocyclic fatty acid fatty amide n-acylpyrrolidine 1-hydroxy-2-unsubstituted benzenoid fatty acid carboxylic acid derivative organic oxide tertiary carboxylic acid amide organopnictogen compound medium-chain fatty acid pyrrolidine thiolactone proline or derivatives thiocarboxylic acid or derivatives carboxamide group monocarboxylic acid or derivatives organic oxygen compound cyclic alpha peptide benzenoid organic nitrogen compound organooxygen compound

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