| Record Information |
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| HMDB Status | predicted |
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| Creation Date | 2024-02-20 23:48:34 UTC |
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| Update Date | 2025-03-21 18:01:51 UTC |
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| HMDB ID | HMDB0128103 |
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| Metabolite Identification |
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| DeepMet ID | DMID00035085 |
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| Name | 3,4,5-trihydroxy-6-({5-hydroxy-4-oxo-2-[4-(sulfooxy)phenyl]-3,4-dihydro-2H-1-benzopyran-7-yl}oxy)oxane-2-carboxylic acid |
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| Frequency | 101.9 |
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| Structure | |
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| Chemical Formula | C21H20O14S |
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| Molecular Mass | 528.0574 |
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| SMILES | O=C1CC(c2ccc(OS(=O)(=O)O)cc2)Oc2cc(OC3OC(C(=O)O)C(O)C(O)C3O)cc(O)c21 |
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| InChI Key | SBNAVYCMRBGDSO-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-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoids5-hydroxyflavonoidsacetalsalkyl aryl ethersaryl alkyl ketonesbeta hydroxy acids and derivativescarboxylic acidschromonesflavanonesflavonoid-7-o-glycosidesglucuronic acid derivativeshydrocarbon derivativesmonocarboxylic acids and derivativesmonosaccharideso-glucuronidesorganic oxidesoxacyclic compoundsoxanesphenol ethersphenoxy compoundsphenylsulfatespyran carboxylic acidssecondary alcoholssulfuric acid monoestersvinylogous acids |
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| Substituents | phenol ethermonocyclic benzene moietycarboxylic acidaryl alkyl ketone1-benzopyranflavanoneo-glucuronidemonosaccharidepyran carboxylic acidketone1-o-glucuronidephenylsulfatebeta-hydroxy acidsaccharideacetalchromoneoxaneorganoheterocyclic compoundalcoholbenzopyran5-hydroxyflavonoidvinylogous acidhydrocarbon derivativephenoxy compoundaryl ketonesulfuric acid monoestercarbonyl groupetherglucuronic acid or derivativesflavan1-hydroxy-2-unsubstituted benzenoidalkyl aryl ethercarboxylic acid derivativeorganic oxidearomatic heteropolycyclic compoundchromanearylsulfateflavonoid-7-o-glycosidepyran carboxylic acid or derivativesorganic sulfuric acid or derivativeshydroxy acid1-hydroxy-4-unsubstituted benzenoidoxacyclemonocarboxylic acid or derivativesorganic oxygen compoundpyranflavonoid-7-o-glucuronidesecondary alcoholsulfate-esterbenzenoidsulfuric acid esterorganooxygen compound |
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