DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:46:37 UTC
Update Date	2025-03-25 01:10:49 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02307919
Frequency	0.5
Structure
Chemical Formula	C₄₄H₆₁N₁₁O₁₂S₂
Molecular Mass	999.3943
SMILES	CC(C)CC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(C(=O)NC(Cc2ccccc2)C(=O)O)CNC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChI Key	NETAEVVEAWEERB-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 amino acids amphetamines and derivatives azacyclic compounds benzene and substituted derivatives beta amino acids and derivatives carbonyl compounds carboxylic acids cyclic peptides dialkylamines hydrocarbon derivatives lactams leucine and derivatives monoalkylamines monocarboxylic acids and derivatives n-acyl amines n-acyl-alpha amino acids n-acylpyrrolidines organic disulfides organic oxides organopnictogen compounds phenylalanine and derivatives phenylpropanoic acids primary carboxylic acid amides proline and derivatives pyrrolidinecarboxamides secondary carboxylic acid amides tertiary carboxylic acid amides
Substituents	monocyclic benzene moiety lactam carboxylic acid amino acid or derivatives alpha-amino acid or derivatives organonitrogen compound alpha-amino acid organoheterocyclic compound n-acyl-alpha amino acid or derivatives secondary aliphatic amine 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 amine primary carboxylic acid amide fatty acyl carbonyl group aromatic heteromonocyclic compound 3-phenylpropanoic-acid amino acid fatty amide n-acylpyrrolidine 1-hydroxy-2-unsubstituted benzenoid carboxylic acid derivative organic oxide leucine or derivatives tertiary carboxylic acid amide organopnictogen compound pyrrolidine amphetamine or derivatives proline or derivatives secondary amine carboxamide group n-acyl-amine beta amino acid or derivatives monocarboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound cyclic alpha peptide benzenoid organic nitrogen compound organooxygen compound

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