| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:13:59 UTC |
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| Update Date | 2025-03-21 18:33:23 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00095588 |
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| Frequency | 29.0 |
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| Structure | |
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| Chemical Formula | C13H13NO8 |
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| Molecular Mass | 311.0641 |
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| SMILES | N#Cc1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)c(O)c1 |
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| InChI Key | MJLOBLHUGDQTTN-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 benzenoidsacetalsbenzonitrilesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acidsglucuronic acid derivativeshydrocarbon derivativesmonocarboxylic acids and derivativesmonosaccharidesnitrilesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsoxacyclic compoundsoxanesphenol ethersphenoxy compoundspyran carboxylic acidssecondary alcohols |
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| Substituents | phenol ethermonocyclic benzene moietycarbonyl groupnitrilecarboxylic acidaromatic heteromonocyclic compoundo-glucuronide1-hydroxy-2-unsubstituted benzenoidmonosaccharidecarboxylic acid derivativepyran carboxylic acid1-o-glucuronidebeta-hydroxy acidorganic oxideacetalorganonitrogen compoundorganopnictogen compoundoxanecarbonitrileorganoheterocyclic compoundalcoholpyran carboxylic acid or derivativeshydroxy acid1-hydroxy-4-unsubstituted benzenoidbenzonitrileoxacyclemonocarboxylic acid or derivativespyransecondary alcoholphenolhydrocarbon derivativebenzenoidorganic nitrogen compoundphenoxy compound |
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