| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:45:09 UTC |
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| Update Date | 2025-03-21 18:00:23 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00027006 |
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| Frequency | 141.1 |
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| Structure | |
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| Chemical Formula | C11H14O7S |
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| Molecular Mass | 290.046 |
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| SMILES | COc1cc(CCC(=O)O)ccc1OS(=O)(=O)OC |
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| InChI Key | XOYHMGVLHJWSTK-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 ethersalkyl sulfatesanisolesarylsulfatescarbonyl compoundscarboxylic acidshydrocarbon derivativesmethoxybenzenesmonocarboxylic acids and derivativesorganic oxidesphenoxy compoundssulfuric acid diesters |
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| Substituents | phenol ethermonocyclic benzene moietycarbonyl groupethercarboxylic acidorganic sulfuric acid or derivatives3-phenylpropanoic-acidalkyl aryl ethercarboxylic acid derivativemethoxybenzenearomatic homomonocyclic compoundorganic oxidemonocarboxylic acid or derivativesorganic oxygen compoundsulfuric acid diesteranisolealkyl sulfatehydrocarbon derivativearylsulfatebenzenoidphenoxy compoundsulfuric acid esterorganooxygen compound |
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