Record Information |
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HMDB Status | Not Available |
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Creation Date | 2024-02-21 00:21:05 UTC |
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Update Date | 2025-03-21 18:36:54 UTC |
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HMDB ID | Not Available |
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Metabolite Identification |
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DeepMet ID | DMID00112952 |
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Frequency | 23.5 |
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Structure | |
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Chemical Formula | C11H14O8S |
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Molecular Mass | 306.0409 |
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SMILES | COc1cc(CC(O)CC(=O)O)ccc1OS(=O)(=O)O |
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InChI Key | SVMJIQYZLUHHQH-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 | organic sulfuric acids and derivatives |
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Subclass | arylsulfates |
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Direct Parent | phenylsulfates |
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Geometric Descriptor | aromatic homomonocyclic compounds |
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Alternative Parents | alkyl aryl ethersanisolesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acidshydrocarbon derivativesmethoxybenzenesmonocarboxylic acids and derivativesorganic oxidesphenoxy compoundssecondary alcoholssulfuric acid monoesters |
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Substituents | phenol ethermonocyclic benzene moietysulfuric acid monoestercarbonyl groupethercarboxylic acidalkyl aryl ethercarboxylic acid derivativephenylsulfatebeta-hydroxy acidorganic oxidealcoholhydroxy acidmethoxybenzenearomatic homomonocyclic compoundmonocarboxylic acid or derivativesorganic oxygen compoundanisolesecondary alcoholsulfate-esterhydrocarbon derivativebenzenoidphenoxy compoundsulfuric acid esterorganooxygen compound |
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