| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:42:41 UTC |
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| Update Date | 2025-03-25 00:47:26 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02161710 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C9H19N3O7S |
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| Molecular Mass | 313.0944 |
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| SMILES | NCCCCC(NC(=O)C(N)COS(=O)(=O)O)C(=O)O |
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| InChI Key | PDYNQYZCXCUFJC-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 | alkyl sulfatesalpha amino acid amidesalpha amino acidscarbonyl compoundscarboxylic acidshydrocarbon derivativesmedium-chain fatty acidsmedium-chain hydroxy acids and derivativesmonoalkylaminesmonocarboxylic acids and derivativesn-acyl-alpha amino acidsorganic oxidesorganonitrogen compoundsorganopnictogen compoundssecondary carboxylic acid amidessulfated fatty acidssulfuric acid monoesters |
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| Substituents | fatty acylaliphatic acyclic compoundsulfuric acid monoestercarbonyl groupcarboxylic acidfatty acidalpha-amino acid or derivativesmedium-chain hydroxy acidorganic oxidealkyl sulfateorganonitrogen compoundalpha-amino acidorganopnictogen compoundmedium-chain fatty acidn-acyl-alpha amino acid or derivativesorganic sulfuric acid or derivativesalpha-amino acid amiden-acyl-alpha-amino acidcarboxamide groupalpha-dipeptidesecondary carboxylic acid amidemonocarboxylic acid or derivativesorganic oxygen compoundsulfated fatty acidsulfate-esterhydrocarbon derivativeprimary aliphatic amineorganic nitrogen compoundsulfuric acid esterorganooxygen compound |
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