| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:34:53 UTC |
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| Update Date | 2025-03-21 17:56:46 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00003558 |
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| Frequency | 1634.2 |
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| Structure | |
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| Chemical Formula | C12H16O8S |
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| Molecular Mass | 320.0566 |
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| SMILES | COc1cc(CC(O)CCC(=O)OS(=O)(=O)O)ccc1O |
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| InChI Key | SQFGRUNRIYPNRT-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | benzenoids |
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| Class | phenols |
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| Subclass | methoxyphenols |
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| Direct Parent | methoxyphenols |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoidsalkyl aryl ethersanisolescarbonyl compoundshydrocarbon derivativesmethoxybenzenesmonocarboxylic acids and derivativesorganic oxidesphenoxy compoundssecondary alcoholssulfuric acid monoesters |
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| Substituents | phenol ethermonocyclic benzene moietysulfuric acid monoestercarbonyl groupether1-hydroxy-2-unsubstituted benzenoidmethoxyphenolalkyl aryl ethercarboxylic acid derivativeorganic oxidealcoholorganic sulfuric acid or derivativesmethoxybenzenearomatic homomonocyclic compoundmonocarboxylic acid or derivativesorganic oxygen compoundanisolesecondary alcoholhydrocarbon derivativephenoxy compoundsulfuric acid esterorganooxygen compound |
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