DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 07:26:27 UTC
Update Date	2025-03-24 22:13:15 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01121583
Frequency	1.2
Structure
Chemical Formula	C₅₃H₇₀N₁₂O₁₃S₂
Molecular Mass	1146.4627
SMILES	NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)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)C(=O)O
InChI Key	BKCCBFCXPSZPFT-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 amphetamines and derivatives azacyclic compounds benzene and substituted derivatives carbonyl compounds 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 phenylalanine and derivatives primary carboxylic acid amides proline and derivatives pyrrolidinecarboxamides secondary carboxylic acid amides tertiary carboxylic acid amides
Substituents	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 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 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 amphetamine or derivatives proline or derivatives carboxamide group monocarboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound cyclic alpha peptide benzenoid organic nitrogen compound organooxygen compound

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