| Record Information |
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| HMDB Status | predicted |
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| Creation Date | 2024-02-20 23:48:03 UTC |
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| Update Date | 2025-03-21 18:01:38 UTC |
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| HMDB ID | HMDB0125378 |
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| Metabolite Identification |
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| DeepMet ID | DMID00033849 |
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| Name | 3,4,5-trihydroxy-6-[4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid |
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| Frequency | 106.9 |
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| Structure | |
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| Chemical Formula | C21H18O12 |
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| Molecular Mass | 462.0798 |
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| SMILES | O=C(O)C1OC(Oc2ccc(-c3oc4cc(O)cc(O)c4c(=O)c3O)cc2)C(O)C(O)C1O |
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| InChI Key | YRNXBNAIKIZMCK-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | phenylpropanoids and polyketides |
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| Class | flavonoids |
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| Subclass | flavonoid glycosides |
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| Direct Parent | flavonoid o-glucuronides |
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| Geometric Descriptor | aromatic heteropolycyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoids3-hydroxyflavonoids5-hydroxyflavonoids7-hydroxyflavonoidsacetalsbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acidschromonesflavonoidsflavonolsglucuronic acid derivativesheteroaromatic compoundshydrocarbon derivativesmonocarboxylic acids and derivativesmonosaccharideso-glucuronidesorganic oxidesoxacyclic compoundsoxanesphenol ethersphenoxy compoundspyran carboxylic acidspyranones and derivativessecondary alcoholsvinylogous acids |
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| Substituents | 3-hydroxyflavonephenol ethermonocyclic benzene moiety3-hydroxyflavonoidcarbonyl groupcarboxylic acidglucuronic acid or derivatives1-benzopyrano-glucuronide1-hydroxy-2-unsubstituted benzenoidmonosaccharidecarboxylic acid derivativepyran carboxylic acid1-o-glucuronidebeta-hydroxy acidsaccharideorganic oxideacetalchromonearomatic heteropolycyclic compoundpyranoneoxaneorganoheterocyclic compoundalcoholbenzopyranpyran carboxylic acid or derivativesheteroaromatic compound5-hydroxyflavonoidhydroxy acid1-hydroxy-4-unsubstituted benzenoidflavonoid-4p-o-glucuronideoxacyclevinylogous acidmonocarboxylic acid or derivativesorganic oxygen compoundpyran7-hydroxyflavonoidsecondary alcoholhydrocarbon derivativebenzenoidphenoxy compoundorganooxygen compound |
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