| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:20:52 UTC |
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| Update Date | 2025-03-25 01:01:24 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02249068 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C27H26O16S |
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| Molecular Mass | 638.0942 |
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| SMILES | COc1ccc(C2Oc3c(O)cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3OC2c2ccc(OS(=O)(=O)O)cc2)cc1O |
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| InChI Key | LLCVGTNNCLXFDG-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organoheterocyclic compounds |
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| Class | benzodioxanes |
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| Subclass | phenylbenzodioxanes |
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| Direct Parent | phenylbenzo-1,4-dioxanes |
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| Geometric Descriptor | aromatic heteropolycyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsacetalsalkyl aryl ethersanisolesbenzo-1,4-dioxanesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acidsglucuronic acid derivativeshydrocarbon derivativesmethoxybenzenesmethoxyphenolsmonocarboxylic acids and derivativesmonosaccharideso-glucuronidesorganic oxidesoxacyclic compoundsoxanespara dioxinsphenoxy compoundsphenylsulfatespyran carboxylic acidssecondary alcoholsstilbenessulfuric acid monoesters |
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| Substituents | phenol ethermonocyclic benzene moietycarboxylic acido-glucuronidemethoxyphenolmonosaccharidepyran carboxylic acid1-o-glucuronidephenylsulfatebeta-hydroxy acidsaccharideacetaloxanealcohol2-phenylbenzo-1,4-dioxanebenzo-1,4-dioxanemethoxybenzeneanisolephenolhydrocarbon derivativephenoxy compoundstilbenesulfuric acid monoestercarbonyl groupetherglucuronic acid or derivatives1-hydroxy-2-unsubstituted benzenoidalkyl aryl ethercarboxylic acid derivativeorganic oxidearomatic heteropolycyclic compoundarylsulfatepyran carboxylic acid or derivativesorganic sulfuric acid or derivativeshydroxy acid1-hydroxy-4-unsubstituted benzenoidoxacyclemonocarboxylic acid or derivativesorganic oxygen compoundpara-dioxinpyransecondary alcoholsulfate-esterbenzenoidsulfuric acid esterorganooxygen compound |
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