| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:30:54 UTC |
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| Update Date | 2025-03-21 18:41:47 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00136111 |
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| Frequency | 18.4 |
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| Structure | |
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| Chemical Formula | C11H15NO6S |
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| Molecular Mass | 289.062 |
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| SMILES | NC(CCCc1ccc(OS(=O)(=O)O)cc1)C(=O)O |
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| InChI Key | XFXUJIALUIRCRR-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | benzenoids |
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| Class | benzene and substituted derivatives |
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| Subclass | phenylbutylamines |
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| Direct Parent | phenylbutylamines |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | alpha amino acidscarbocyclic fatty acidscarbonyl compoundscarboxylic acidshydrocarbon derivativesmedium-chain fatty acidsmedium-chain hydroxy acids and derivativesmonoalkylaminesmonocarboxylic acids and derivativesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsphenoxy compoundsphenylsulfatessulfated fatty acidssulfuric acid monoesters |
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| Substituents | fatty acylcarbocyclic fatty acidsulfuric acid monoestercarbonyl groupcarboxylic acidfatty acidalpha-amino acid or derivativescarboxylic acid derivativemedium-chain hydroxy acidphenylsulfateorganic oxidephenylbutylamineorganonitrogen compoundalpha-amino acidorganopnictogen compoundmedium-chain fatty acidarylsulfateorganic sulfuric acid or derivativesaromatic homomonocyclic compoundmonocarboxylic acid or derivativesorganic oxygen compoundsulfated fatty acidsulfate-esterhydrocarbon derivativeprimary aliphatic amineorganic nitrogen compoundphenoxy compoundsulfuric acid esterorganooxygen compound |
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