| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:56:03 UTC |
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| Update Date | 2025-03-25 00:52:12 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02192227 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C22H34N2O6S |
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| Molecular Mass | 454.2138 |
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| SMILES | CCCCCCCC=CC=CC=CC(=O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)O |
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| InChI Key | LAFINSPENGNWQQ-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organic acids and derivatives |
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| Class | carboxylic acids and derivatives |
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| Subclass | amino acids, peptides, and analogues |
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| Direct Parent | dipeptides |
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| Geometric Descriptor | aliphatic acyclic compounds |
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| Alternative Parents | alpha amino acidscarbonyl compoundscarbothioic s-esterscarboxylic acidscysteine and derivativesdicarboxylic acids and derivativesfatty acyl thioestersglutamine and derivativeshydrocarbon derivativesmonoalkylaminesn-acyl aminesn-acyl-alpha amino acidsorganic oxidesorganonitrogen compoundsorganopnictogen compoundssecondary carboxylic acid amidessulfenyl compoundsthioestersthiolactones |
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| Substituents | fatty acylaliphatic acyclic compoundcarbonyl groupcarboxylic acidglutamine or derivativesfatty amidealpha-amino acid or derivativesorganosulfur compoundcarbothioic s-esterorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundfatty acyl thioesterthiolactonen-acyl-alpha amino acid or derivativesthiocarboxylic acid or derivativessulfenyl compoundn-acyl-alpha-amino acidthiocarboxylic acid estercarboxamide groupn-acyl-aminealpha-dipeptidesecondary carboxylic acid amideorganic oxygen compoundcysteine or derivativesdicarboxylic acid or derivativeshydrocarbon derivativeprimary aliphatic amineorganic nitrogen compoundorganooxygen compound |
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