| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:12:16 UTC |
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| Update Date | 2025-03-21 18:32:33 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00091407 |
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| Frequency | 30.7 |
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| Structure | |
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| Chemical Formula | C16H18O14S |
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| Molecular Mass | 466.0417 |
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| SMILES | COc1cc(C=CC(=O)OC2OC(C(=O)O)C(O)C(O)C2O)cc(O)c1OS(=O)(=O)O |
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| InChI Key | VGNGLYBYCKNLCQ-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-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsacetalsalkyl aryl ethersanisolesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acidsdicarboxylic acids and derivativesenoate estersfatty acid estersglucuronic acid derivativeshydrocarbon derivativeshydroxycinnamic acidsmethoxybenzenesmethoxyphenolsmonosaccharidesorganic oxidesoxacyclic compoundsoxanesphenoxy compoundsphenylsulfatespyran carboxylic acidssecondary alcoholssulfuric acid monoesters |
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| Substituents | phenol ethermonocyclic benzene moietycarboxylic acidmethoxyphenolo-glucuronidemonosaccharidepyran carboxylic acid1-o-glucuronidephenylsulfatealpha,beta-unsaturated carboxylic esterbeta-hydroxy acidacetaloxaneorganoheterocyclic compoundenoate esteralcoholmethoxybenzenefatty acid esteranisolecarboxylic acid esterdicarboxylic acid or derivativesphenolhydrocarbon derivativephenoxy compoundfatty acylcarbonyl groupsulfuric acid monoesteretheraromatic heteromonocyclic compound1-hydroxy-2-unsubstituted benzenoidalkyl aryl ethercarboxylic acid derivativehydroxycinnamic acid or derivativescinnamic acid or derivativesorganic oxidearylsulfatepyran carboxylic acid or derivativesorganic sulfuric acid or derivativeshydroxy acid1-hydroxy-4-unsubstituted benzenoidhydroxycinnamic acidoxacyclepyransecondary alcoholsulfate-esterbenzenoidsulfuric acid ester |
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