Record Information |
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HMDB Status | Not Available |
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Creation Date | 2024-02-21 14:53:13 UTC |
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Update Date | 2025-03-25 00:51:16 UTC |
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HMDB ID | Not Available |
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Metabolite Identification |
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DeepMet ID | DMID02185825 |
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Frequency | 0.5 |
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Structure | |
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Chemical Formula | C21H22O14S |
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Molecular Mass | 530.073 |
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SMILES | O=C(CCc1ccc(OS(=O)(=O)O)cc1)c1cc(O)c(OC2OC(C(=O)O)C(O)C(O)C2O)cc1O |
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InChI Key | CMRRSEYYAMJLDB-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-glycosides |
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Geometric Descriptor | aromatic heteromonocyclic compounds |
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Alternative Parents | 1-hydroxy-2-unsubstituted benzenoids2'-hydroxy-dihydrochalconesacetalsalkyl-phenylketonesaryl alkyl ketonesbenzoyl derivativesbeta hydroxy acids and derivativesbutyrophenonescarboxylic acidscinnamylphenolsglucuronic acid derivativeshydrocarbon derivativeshydroquinonesmonocarboxylic 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 ketonebenzoylo-glucuronidemonosaccharidepyran carboxylic acidketone1-o-glucuronidephenylsulfatebeta-hydroxy acidsaccharideacetaloxaneorganoheterocyclic compoundalcoholphenylketonehydroquinonevinylogous acidphenolhydrocarbon derivativephenoxy compoundalkyl-phenylketonearyl ketonesulfuric acid monoestercarbonyl group2'-hydroxy-dihydrochalconeglucuronic acid or derivativesaromatic heteromonocyclic compound1-hydroxy-2-unsubstituted benzenoidcinnamylphenolcarboxylic acid derivativeorganic oxidearylsulfatelinear 1,3-diarylpropanoidpyran carboxylic acid or derivativesorganic sulfuric acid or derivativeshydroxy acidflavonoid o-glycosidebutyrophenoneoxacyclemonocarboxylic acid or derivativesorganic oxygen compoundpyransecondary alcoholsulfate-esterbenzenoidsulfuric acid esterorganooxygen compound |
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