DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 11:08:59 UTC
Update Date	2025-03-24 21:03:07 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01655548
Frequency	0.8
Structure
Chemical Formula	C₄₅H₆₁N₁₃O₁₂S₂
Molecular Mass	1039.4004
SMILES	NC(=O)CCC1NC(=O)C(Cc2ccccc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O
InChI Key	UYDLBRDGHUBWEV-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic polymers
Class	polypeptides
Subclass	polypeptides
Direct Parent	polypeptides
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	alpha amino acid amides alpha amino acids amphetamines and derivatives azacyclic compounds benzene and substituted derivatives carbonyl compounds carboxylic acids and derivatives cyclic peptides fatty amides hydrocarbon derivatives lactams monoalkylamines 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	primary carboxylic acid amide fatty acyl monocyclic benzene moiety carbonyl group lactam aromatic heteromonocyclic compound fatty amide n-acylpyrrolidine alpha-amino acid or derivatives carboxylic acid derivative organic oxide tertiary carboxylic acid amide organonitrogen compound alpha-amino acid organopnictogen compound pyrrolidine organoheterocyclic compound amphetamine or derivatives n-acyl-alpha amino acid or derivatives proline or derivatives polypeptide alpha-amino acid amide azacycle n-acyl-alpha-amino acid carboxamide group n-substituted-alpha-amino acid secondary carboxylic acid amide pyrrolidine carboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound cyclic alpha peptide organic disulfide hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound pyrrolidine-2-carboxamide organooxygen compound

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