| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:26:46 UTC |
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| Update Date | 2025-03-21 18:39:35 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00126470 |
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| Frequency | 20.2 |
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| Structure | |
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| Chemical Formula | C18H15Cl3O11S |
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| Molecular Mass | 543.9401 |
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| SMILES | O=C(O)C1OC(Oc2cc(Cl)ccc2Oc2ccc(Cl)cc2Cl)C(OS(=O)(=O)O)C(O)C1O |
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| InChI Key | HBXXODYQHCLPAN-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organic oxygen compounds |
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| Class | organooxygen compounds |
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| Subclass | carbohydrates and carbohydrate conjugates |
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| Direct Parent | o-glucuronides |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | 1,2-diolsacetalsalkyl sulfatesaryl chloridesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acidsdiarylethersdichlorobenzenesdiphenylethersglucuronic acid derivativeshydrocarbon derivativesmonocarboxylic acids and derivativesmonosaccharidesorganic oxidesorganochloridesoxacyclic compoundsoxanesphenol ethersphenoxy compoundspyran carboxylic acidssecondary alcoholssulfuric acid monoesters |
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| Substituents | diaryl etherphenol ethermonocyclic benzene moietysulfuric acid monoestercarbonyl groupethercarboxylic acidaromatic heteromonocyclic compoundorganochlorideo-glucuronidemonosaccharidecarboxylic acid derivativeorganohalogen compoundpyran carboxylic acid1,3-dichlorobenzene1-o-glucuronidebeta-hydroxy acidorganic oxideacetalalkyl sulfateoxaneorganoheterocyclic compound1,2-diolaryl chloridechlorobenzenealcoholpyran carboxylic acid or derivativesorganic sulfuric acid or derivativeshydroxy acidaryl halideoxacyclemonocarboxylic acid or derivativespyransecondary alcoholsulfate-esterhydrocarbon derivativebenzenoidhalobenzenephenoxy compoundsulfuric acid esterdiphenylether |
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