| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:21:58 UTC |
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| Update Date | 2025-03-21 18:37:20 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00115139 |
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| Frequency | 22.9 |
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| Structure | |
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| Chemical Formula | C17H20O13S |
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| Molecular Mass | 464.0625 |
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| SMILES | O=C1CCC(Cc2cc(O)cc(OC3OC(C(=O)OS(=O)(=O)O)C(O)C(O)C3O)c2)O1 |
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| InChI Key | IQJSEWDKPYUXJK-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 | carbohydrates and carbohydrate conjugates |
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| Direct Parent | o-glucuronides |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsacetalsbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acid estersdicarboxylic acids and derivativesgamma butyrolactonesglucuronic acid derivativeshydrocarbon derivativesmonosaccharidesorganic oxidesoxacyclic compoundsoxanesphenol ethersphenoxy compoundspyran carboxylic acidssecondary alcoholssulfuric acid monoesterstetrahydrofurans |
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| Substituents | phenol ethermonocyclic benzene moietysulfuric acid monoestercarbonyl grouparomatic heteromonocyclic compoundo-glucuronide1-hydroxy-2-unsubstituted benzenoidmonosaccharidecarboxylic acid derivativepyran carboxylic acidlactone1-o-glucuronidebeta-hydroxy acidorganic oxideacetaloxaneorganoheterocyclic compoundalcoholpyran carboxylic acid or derivativesorganic sulfuric acid or derivativestetrahydrofuranhydroxy acid1-hydroxy-4-unsubstituted benzenoidgamma butyrolactoneoxacyclepyrancarboxylic acid estersecondary alcoholdicarboxylic acid or derivativesphenolhydrocarbon derivativebenzenoidphenoxy compoundsulfuric acid ester |
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