| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:39:23 UTC |
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| Update Date | 2025-03-25 00:46:17 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02154403 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C12H16O9S |
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| Molecular Mass | 336.0515 |
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| SMILES | COc1cc(CC(O)CCC(=O)OOS(=O)(=O)O)ccc1O |
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| InChI Key | KHBZTDFVEQOZOX-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 oxidesorganic peroxomonosulfatesorganic sulfuric acids and derivativesperoxycarboxylic acids and derivativesphenoxy compoundssecondary alcohols |
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| Substituents | phenol ethermonocyclic benzene moietycarbonyl groupether1-hydroxy-2-unsubstituted benzenoidmethoxyphenolalkyl aryl ethercarboxylic acid derivativeorganic peroxomonosulfateorganic oxideperoxycarboxylic acid or derivativesalcoholorganic sulfuric acid or derivativesmethoxybenzenearomatic homomonocyclic compoundmonocarboxylic acid or derivativesorganic oxygen compoundanisolesecondary alcoholhydrocarbon derivativephenoxy compoundorganooxygen compound |
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