| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:02:48 UTC |
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| Update Date | 2025-03-25 00:54:38 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02207665 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C16H20O13S |
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| Molecular Mass | 452.0625 |
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| SMILES | O=C(CCCc1ccc(OS(=O)(=O)O)c(O)c1)OC1OC(C(=O)O)C(O)C(O)C1O |
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| InChI Key | HNVZSCSEVPPNPZ-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 esterscarboxylic acidsdicarboxylic acids and derivativesfatty acid estersglucuronic acid derivativeshydrocarbon derivativesmonosaccharidesorganic oxidesoxacyclic compoundsoxanesphenoxy compoundsphenylsulfatespyran carboxylic acidssecondary alcoholssulfuric acid monoesters |
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| Substituents | fatty acylmonocyclic benzene moietysulfuric acid monoestercarbonyl groupcarboxylic acidaromatic heteromonocyclic compoundo-glucuronide1-hydroxy-2-unsubstituted benzenoidmonosaccharidecarboxylic acid derivativepyran carboxylic acid1-o-glucuronidephenylsulfatebeta-hydroxy acidorganic oxideacetalarylsulfateoxaneorganoheterocyclic compoundalcoholpyran carboxylic acid or derivativesorganic sulfuric acid or derivativeshydroxy acid1-hydroxy-4-unsubstituted benzenoidoxacyclefatty acid esterpyrancarboxylic acid estersecondary alcoholdicarboxylic acid or derivativessulfate-esterphenolhydrocarbon derivativebenzenoidphenoxy compoundsulfuric acid ester |
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