Record Information |
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HMDB Status | Not Available |
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Creation Date | 2024-02-21 00:19:38 UTC |
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Update Date | 2025-03-21 18:36:12 UTC |
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HMDB ID | Not Available |
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Metabolite Identification |
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DeepMet ID | DMID00109480 |
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Frequency | 24.4 |
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Structure | |
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Chemical Formula | C13H18O9S |
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Molecular Mass | 350.0672 |
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SMILES | COc1cc(O)cc(CC(O)CCC(=O)OCOS(=O)(=O)O)c1 |
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InChI Key | PAVZTVKIEMVPLE-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 benzenoids1-hydroxy-4-unsubstituted benzenoidsalkyl aryl ethersalkyl sulfatesanisolescarbonyl compoundscarboxylic acid estersfatty acid estershydrocarbon derivativesmethoxybenzenesmonocarboxylic acids and derivativesorganic oxidesphenoxy compoundssecondary alcoholssulfuric acid monoesters |
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Substituents | fatty acylphenol ethermonocyclic benzene moietysulfuric acid monoestercarbonyl groupethermethoxyphenol1-hydroxy-2-unsubstituted benzenoidalkyl aryl ethercarboxylic acid derivativeorganic oxidealkyl sulfatealcoholorganic sulfuric acid or derivatives1-hydroxy-4-unsubstituted benzenoidmethoxybenzenearomatic homomonocyclic compoundfatty acid estermonocarboxylic acid or derivativesorganic oxygen compoundanisolecarboxylic acid estersecondary alcoholsulfate-esterhydrocarbon derivativephenoxy compoundsulfuric acid esterorganooxygen compound |
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