| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:49:15 UTC |
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| Update Date | 2025-03-21 18:02:10 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00036762 |
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| Frequency | 96.0 |
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| Structure | |
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| Chemical Formula | C10H13NO6S |
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| Molecular Mass | 275.0464 |
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| SMILES | CC(N)(Cc1ccc(OS(=O)(=O)O)cc1)C(=O)O |
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| InChI Key | BHSXBUAEXMSJPI-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | phenylpropanoids and polyketides |
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| Class | phenylpropanoic acids |
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| Subclass | phenylpropanoic acids |
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| Direct Parent | phenylpropanoic acids |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | alpha amino acidsamphetamines and derivativescarbonyl compoundscarboxylic acidshydrocarbon derivativesmonoalkylaminesmonocarboxylic acids and derivativesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsphenoxy compoundsphenylpropanesphenylsulfatessulfuric acid monoesters |
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| Substituents | monocyclic benzene moietysulfuric acid monoestercarbonyl groupcarboxylic acid3-phenylpropanoic-acidalpha-amino acid or derivativescarboxylic acid derivativephenylpropanephenylsulfateorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundarylsulfateamphetamine or derivativesorganic sulfuric acid or derivativesaromatic homomonocyclic compoundmonocarboxylic acid or derivativesorganic oxygen compoundsulfate-esterhydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundphenoxy compoundsulfuric acid esterorganooxygen compound |
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