| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:07:55 UTC |
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| Update Date | 2025-03-25 00:56:38 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02219650 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C12H14O8S |
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| Molecular Mass | 318.0409 |
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| SMILES | COc1cc(C(=O)CCCC(=O)OS(=O)(=O)O)ccc1O |
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| InChI Key | APEYFTWIIYRQFW-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organic oxygen compounds |
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| Class | organooxygen compounds |
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| Subclass | carbonyl compounds |
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| Direct Parent | alkyl-phenylketones |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoidsalkyl aryl ethersanisolesaryl alkyl ketonesbenzoyl derivativesbutyrophenoneshydrocarbon derivativesmethoxybenzenesmethoxyphenolsmonocarboxylic acids and derivativesorganic oxidesphenoxy compoundssulfuric acid monoesters |
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| Substituents | phenol ethermonocyclic benzene moietysulfuric acid monoesteretheraryl alkyl ketonebenzoyl1-hydroxy-2-unsubstituted benzenoidmethoxyphenolalkyl aryl ethercarboxylic acid derivativeorganic oxideorganic sulfuric acid or derivativesmethoxybenzenebutyrophenonearomatic homomonocyclic compoundmonocarboxylic acid or derivativesanisolephenolhydrocarbon derivativebenzenoidphenoxy compoundsulfuric acid esteralkyl-phenylketone |
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