| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:24:56 UTC |
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| Update Date | 2025-03-21 18:38:42 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00122214 |
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| Frequency | 21.2 |
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| Structure | |
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| Chemical Formula | C14H18O13S |
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| Molecular Mass | 426.0468 |
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| SMILES | O=C(O)C1OC(OCC(OS(=O)(=O)O)c2ccc(O)c(O)c2)C(O)C(O)C1O |
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| InChI Key | REBSGKJGHNXGBV-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 benzenoidsacetalsalkyl sulfatesbenzene and substituted derivativesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acidsglucuronic acid derivativeshydrocarbon derivativesmonocarboxylic acids and derivativesmonosaccharidesorganic oxidesoxacyclic compoundsoxanespyran carboxylic acidssecondary alcoholssulfuric acid monoesters |
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| Substituents | monocyclic benzene moietysulfuric acid monoestercarbonyl groupcarboxylic acidaromatic heteromonocyclic compoundo-glucuronide1-hydroxy-2-unsubstituted benzenoidmonosaccharidecarboxylic acid derivativepyran carboxylic acid1-o-glucuronidebeta-hydroxy acidorganic oxideacetalalkyl sulfateoxaneorganoheterocyclic compoundalcoholpyran carboxylic acid or derivativesorganic sulfuric acid or derivativeshydroxy acid1-hydroxy-4-unsubstituted benzenoidoxacyclemonocarboxylic acid or derivativespyransecondary alcoholsulfate-esterphenolhydrocarbon derivativebenzenoidsulfuric acid ester |
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