| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:51:32 UTC |
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| Update Date | 2025-03-25 00:50:36 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02182010 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C21H25O16+ |
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| Molecular Mass | 533.1137 |
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| SMILES | O=C(O)C1OC(Oc2cc(OC3OC(CO)C(O)C(O)C3O)c3c(O)cc(O)cc3[o+]2)C(O)C(O)C1O |
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| InChI Key | TWQPIEOZBWGCPB-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 derivativesglucuronic acid derivativesheteroaromatic compoundshydrocarbon derivativesmonocarboxylic acids and derivativesmonosaccharidesorganic cationsorganic oxidesoxacyclic compoundsoxanesprimary alcoholspyran 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 cationoxaneprimary alcoholorganoheterocyclic compoundalcoholbenzopyranpyran carboxylic acid or derivativesheteroaromatic compoundhydroxy acid1-hydroxy-4-unsubstituted benzenoidcoumarinoxacyclemonocarboxylic acid or derivativespyransecondary alcoholhydrocarbon derivativebenzenoid |
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