| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:07:43 UTC |
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| Update Date | 2025-03-21 18:30:04 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00080745 |
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| Frequency | 36.0 |
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| Structure | |
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| Chemical Formula | C14H19NO11S |
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| Molecular Mass | 409.0679 |
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| SMILES | NCCc1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)c(OS(=O)(=O)O)c1 |
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| InChI Key | RKMTULKWFYMDJN-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 | acetalsbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acidsglucuronic acid derivativeshydrocarbon derivativesmonoalkylaminesmonocarboxylic acids and derivativesmonosaccharidesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsoxacyclic compoundsoxanesphenol ethersphenoxy compoundsphenylsulfatespyran carboxylic acidssecondary alcoholssulfuric acid monoesters |
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| Substituents | phenol ethermonocyclic benzene moietysulfuric acid monoestercarbonyl groupcarboxylic acidaromatic heteromonocyclic compoundo-glucuronidemonosaccharidecarboxylic acid derivativepyran carboxylic acid1-o-glucuronidephenylsulfatebeta-hydroxy acidorganic oxideacetalorganonitrogen compoundorganopnictogen compoundarylsulfateoxaneorganoheterocyclic compoundalcoholpyran carboxylic acid or derivativesorganic sulfuric acid or derivativeshydroxy acidoxacyclemonocarboxylic acid or derivativespyransecondary alcoholsulfate-esterhydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundphenoxy compoundsulfuric acid ester |
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