| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:11:40 UTC |
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| Update Date | 2025-03-21 18:32:15 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00089941 |
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| Frequency | 31.3 |
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| Structure | |
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| Chemical Formula | C21H23O17+ |
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| Molecular Mass | 547.093 |
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| SMILES | O=C(O)C1OC(Oc2cc(OC3OC(C(=O)O)C(O)C(O)C3O)c3c(O)cc(O)cc3[o+]2)C(O)C(O)C1O |
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| InChI Key | FKZBBTHPMADGIQ-UHFFFAOYSA-O |
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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 heteropolycyclic compounds |
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| Alternative Parents | 1-benzopyrans1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsacetalsbenzenoidsbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acidscoumarins and derivativesdicarboxylic acids and derivativesglucuronic acid derivativesheteroaromatic compoundshydrocarbon derivativesmonosaccharidesorganic cationsorganic oxidesoxacyclic compoundsoxanespyran carboxylic acidssecondary alcohols |
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| Substituents | carbonyl groupcarboxylic acid1-benzopyrano-glucuronide1-hydroxy-2-unsubstituted benzenoidmonosaccharidecarboxylic acid derivativepyran carboxylic acid1-o-glucuronidebeta-hydroxy acidorganic oxideacetalaromatic heteropolycyclic compoundorganic cationoxaneorganoheterocyclic compoundalcoholbenzopyranpyran carboxylic acid or derivativesheteroaromatic compoundhydroxy acid1-hydroxy-4-unsubstituted benzenoidcoumarinoxacyclepyransecondary alcoholdicarboxylic acid or derivativeshydrocarbon derivativebenzenoid |
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