Record Information |
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HMDB Status | predicted |
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Creation Date | 2024-02-20 23:38:34 UTC |
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Update Date | 2025-03-21 17:58:06 UTC |
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HMDB ID | HMDB0127740 |
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Metabolite Identification |
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DeepMet ID | DMID00012148 |
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Name | 3,4,5-trihydroxy-6-[3-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxane-2-carboxylic acid |
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Frequency | 375.9 |
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Structure | |
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Chemical Formula | C21H22O11 |
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Molecular Mass | 450.1162 |
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SMILES | O=C(O)C1OC(Oc2cccc(C3Oc4cc(O)cc(O)c4CC3O)c2)C(O)C(O)C1O |
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InChI Key | HDLLMOMQWPXFME-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-benzopyrans1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoids3-hydroxyflavonoids5-hydroxyflavonoids7-hydroxyflavonoidsacetalsalkyl aryl ethersbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acidsflavan-3-olsglucuronic acid derivativeshydrocarbon derivativesmonocarboxylic acids and derivativesmonosaccharideso-glucuronidesorganic oxidesoxacyclic compoundsoxanesphenol ethersphenoxy compoundspyran carboxylic acidssecondary alcohols |
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Substituents | phenol ethermonocyclic benzene moiety3-hydroxyflavonoidcarbonyl groupethercarboxylic acidglucuronic acid or derivatives1-benzopyranflavano-glucuronide1-hydroxy-2-unsubstituted benzenoidmonosaccharidealkyl aryl ethercarboxylic acid derivativepyran carboxylic acidflavonoid-3p-o-glucuronide1-o-glucuronidebeta-hydroxy acidsaccharideorganic oxideacetalaromatic heteropolycyclic compoundchromaneoxaneflavan-3-olorganoheterocyclic compoundalcoholbenzopyranpyran carboxylic acid or derivatives5-hydroxyflavonoidhydroxy acid1-hydroxy-4-unsubstituted benzenoidoxacyclemonocarboxylic acid or derivativesorganic oxygen compoundpyran7-hydroxyflavonoidsecondary alcoholhydrocarbon derivativebenzenoidphenoxy compoundorganooxygen compound |
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