| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:53:15 UTC |
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| Update Date | 2025-03-25 00:51:17 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02185879 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C13H16O9S |
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| Molecular Mass | 348.0515 |
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| SMILES | O=C(CCCCCC(=O)c1c(O)cc(O)cc1O)OS(=O)(=O)O |
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| InChI Key | NKZSVGUOSSUDJH-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 benzenoids1-hydroxy-4-unsubstituted benzenoidsacylphloroglucinols and derivativesaryl alkyl ketonesbenzoyl derivativesbutyrophenoneshydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidessulfuric acid monoestersvinylogous acids |
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| Substituents | monocyclic benzene moietysulfuric acid monoesteraryl alkyl ketonebenzoyl1-hydroxy-2-unsubstituted benzenoidcarboxylic acid derivativephloroglucinol derivativeorganic oxideacylphloroglucinol derivativeorganic sulfuric acid or derivativesbenzenetriol1-hydroxy-4-unsubstituted benzenoidbutyrophenonearomatic homomonocyclic compoundvinylogous acidmonocarboxylic acid or derivativesphenolhydrocarbon derivativebenzenoidsulfuric acid esteralkyl-phenylketone |
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