| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:45:56 UTC |
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| Update Date | 2025-03-25 00:48:36 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02169145 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C12H17NO6S |
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| Molecular Mass | 303.0777 |
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| SMILES | CCCOS(=O)(=O)Oc1ccc(CC(N)C(=O)O)cc1 |
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| InChI Key | ZSAOTASNVYXNLM-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 | phenylalanine and derivatives |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | alkyl sulfatesalpha amino acidsamphetamines and derivativesarylsulfatescarbonyl compoundscarboxylic acidshydrocarbon derivativesmonoalkylaminesmonocarboxylic acids and derivativesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsphenoxy compoundsphenylpropanoic acidssulfuric acid diesters |
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| Substituents | monocyclic benzene moietycarbonyl groupcarboxylic acid3-phenylpropanoic-acidorganic oxidesulfuric acid diesteralkyl sulfateorganonitrogen compoundalpha-amino acidorganopnictogen compoundarylsulfateamphetamine or derivativesorganic sulfuric acid or derivativesaromatic homomonocyclic compoundmonocarboxylic acid or derivativesphenylalanine or derivativesorganic oxygen compoundhydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundphenoxy compoundsulfuric acid esterorganooxygen compound |
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