| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:51:20 UTC |
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| Update Date | 2025-03-21 18:03:01 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00041693 |
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| Frequency | 82.3 |
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| Structure | |
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| Chemical Formula | C12H13ClO11S |
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| Molecular Mass | 399.9867 |
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| SMILES | O=C(O)C1OC(Oc2cc(Cl)ccc2OS(=O)(=O)O)C(O)C(O)C1O |
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| InChI Key | HALIILNHRUGFIK-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 | acetalsaryl chloridesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acidschlorobenzenesglucuronic acid derivativeshydrocarbon derivativesmonocarboxylic acids and derivativesmonosaccharidesorganic oxidesorganochloridesoxacyclic compoundsoxanesphenol ethersphenoxy compoundsphenylsulfatespyran carboxylic acidssecondary alcoholssulfuric acid monoesters |
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| Substituents | phenol ethermonocyclic benzene moietysulfuric acid monoestercarbonyl groupcarboxylic acidaromatic heteromonocyclic compoundorganochlorideo-glucuronidemonosaccharidecarboxylic acid derivativeorganohalogen compoundpyran carboxylic acid1-o-glucuronidephenylsulfatebeta-hydroxy acidorganic oxideacetalarylsulfateoxaneorganoheterocyclic compoundaryl chloridechlorobenzenealcoholpyran carboxylic acid or derivativesorganic sulfuric acid or derivativeshydroxy acidaryl halideoxacyclemonocarboxylic acid or derivativespyransecondary alcoholsulfate-esterhydrocarbon derivativebenzenoidhalobenzenephenoxy compoundsulfuric acid ester |
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