| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:45:48 UTC |
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| Update Date | 2025-03-25 00:48:33 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02168844 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C13H19NO6S |
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| Molecular Mass | 317.0933 |
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| SMILES | CC(C)CC(NCc1ccc(OS(=O)(=O)O)cc1)C(=O)O |
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| InChI Key | RHEAGRMDDAQMAG-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 | leucine and derivatives |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | alpha amino acidsamino acidscarbonyl compoundscarboxylic acidsdialkylamineshydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesorganopnictogen compoundsphenoxy compoundsphenylsulfatessulfuric acid monoesters |
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| Substituents | monocyclic benzene moietysulfuric acid monoestercarbonyl groupcarboxylic acidamino acidphenylsulfateorganic oxideleucine or derivativesorganonitrogen compoundalpha-amino acidorganopnictogen compoundarylsulfatesecondary aliphatic amineorganic sulfuric acid or derivativessecondary aminearomatic homomonocyclic compoundmonocarboxylic acid or derivativesorganic oxygen compoundsulfate-esterhydrocarbon derivativebenzenoidorganic nitrogen compoundphenoxy compoundsulfuric acid esterorganooxygen compoundamine |
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