| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:45:15 UTC |
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| Update Date | 2025-03-21 18:00:26 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00027252 |
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| Frequency | 139.5 |
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| Structure | |
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| Chemical Formula | C21H22O15S |
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| Molecular Mass | 546.0679 |
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| SMILES | O=C(O)C1OC(Oc2cc(O)c3c(c2)OC(c2ccc(O)c(O)c2)C(OS(=O)(=O)O)C3)C(O)C(O)C1O |
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| InChI Key | NTBOFIMBSJYUNB-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-7-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'-hydroxyflavonoids3-sulfated flavonoids4'-hydroxyflavonoids5-hydroxyflavonoidsacetalsalkyl aryl ethersalkyl sulfatesbenzene and substituted derivativesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acidscatechinsflavonoid-7-o-glycosidesglucuronic acid derivativeshydrocarbon derivativesmonocarboxylic acids and derivativesmonosaccharideso-glucuronidesorganic oxidesoxacyclic compoundsoxanesphenol etherspyran carboxylic acidssecondary alcoholssulfuric acid monoesters |
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| Substituents | phenol ethermonocyclic benzene moietycarboxylic acid1-benzopyrano-glucuronidemonosaccharidepyran carboxylic acid1-o-glucuronidebeta-hydroxy acidsaccharideacetalcatechinoxaneflavan-3-olorganoheterocyclic compoundalcoholbenzopyran5-hydroxyflavonoidphenolhydrocarbon derivativesulfuric acid monoestercarbonyl groupetherglucuronic acid or derivativesflavan1-hydroxy-2-unsubstituted benzenoidalkyl aryl ethercarboxylic acid derivativeorganic oxidearomatic heteropolycyclic compoundalkyl sulfatechromaneflavonoid-7-o-glycosidepyran carboxylic acid or derivativesorganic sulfuric acid or derivatives3-sulfated flavonoidhydroxy acid1-hydroxy-4-unsubstituted benzenoid3'-hydroxyflavonoidoxacyclemonocarboxylic acid or derivativesorganic oxygen compoundpyranflavonoid-7-o-glucuronidesecondary alcohol4'-hydroxyflavonoidsulfate-esterbenzenoidsulfuric acid esterorganooxygen compound |
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