| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:44:50 UTC |
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| Update Date | 2025-03-21 18:00:17 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00026277 |
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| Frequency | 145.9 |
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| Structure | |
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| Chemical Formula | C10H12O7S |
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| Molecular Mass | 276.0304 |
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| SMILES | COc1cc(CCC(=O)O)cc(OS(=O)(=O)O)c1 |
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| InChI Key | ZNTDGGPNLJXENT-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 | alkyl aryl ethersanisolescarbonyl compoundscarboxylic acidshydrocarbon derivativesmethoxybenzenesmonocarboxylic acids and derivativesorganic oxidesphenoxy compoundsphenylsulfatessulfuric acid monoesters |
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| Substituents | phenol ethermonocyclic benzene moietysulfuric acid monoestercarbonyl groupethercarboxylic acid3-phenylpropanoic-acidalkyl aryl ethercarboxylic acid derivativephenylsulfateorganic oxidearylsulfateorganic sulfuric acid or derivativesmethoxybenzenearomatic homomonocyclic compoundmonocarboxylic acid or derivativesorganic oxygen compoundanisolesulfate-esterhydrocarbon derivativebenzenoidphenoxy compoundsulfuric acid esterorganooxygen compound |
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