| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:42:36 UTC |
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| Update Date | 2025-03-25 00:47:25 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02161533 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C14H19NO12S |
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| Molecular Mass | 425.0628 |
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| SMILES | NCCc1cc(O)c(OS(=O)(=O)O)c(OC2OC(C(=O)O)C(O)C(O)C2O)c1 |
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| InChI Key | SBVCMTZANGGZHA-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 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-glucuronide1-hydroxy-2-unsubstituted benzenoidmonosaccharidecarboxylic acid derivativepyran carboxylic acid1-o-glucuronidephenylsulfatebeta-hydroxy acidorganic oxideacetalorganonitrogen compoundorganopnictogen compoundarylsulfateoxaneorganoheterocyclic compoundalcoholpyran carboxylic acid or derivativesorganic sulfuric acid or derivativeshydroxy acid1-hydroxy-4-unsubstituted benzenoidoxacyclemonocarboxylic acid or derivativespyransecondary alcoholsulfate-esterphenolhydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundphenoxy compoundsulfuric acid ester |
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