| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:20:54 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 | DMID02249147 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C16H18O13S |
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| Molecular Mass | 450.0468 |
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| SMILES | COS(=O)(=O)Oc1ccc(C=CC(=O)OC2OC(C(=O)O)C(O)C(O)C2O)cc1O |
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| InChI Key | DPJMVRWQUAHHLK-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 sulfatesarylsulfatesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acidsdicarboxylic acids and derivativesenoate estersfatty acid estersglucuronic acid derivativeshydrocarbon derivativeshydroxycinnamic acidsmonosaccharidesorganic oxidesoxacyclic compoundsoxanesphenoxy compoundspyran carboxylic acidssecondary alcoholssulfuric acid diesters |
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| Substituents | fatty acylmonocyclic benzene moietycarbonyl groupcarboxylic acidaromatic heteromonocyclic compoundo-glucuronide1-hydroxy-2-unsubstituted benzenoidmonosaccharidecarboxylic acid derivativepyran carboxylic acidhydroxycinnamic acid or derivatives1-o-glucuronidealpha,beta-unsaturated carboxylic estercinnamic acid or derivativesbeta-hydroxy acidorganic oxidesulfuric acid diesteracetalalkyl sulfatearylsulfateoxaneorganoheterocyclic compoundenoate esteralcoholpyran carboxylic acid or derivativesorganic sulfuric acid or derivativeshydroxy acid1-hydroxy-4-unsubstituted benzenoidhydroxycinnamic acidoxacyclefatty acid esterpyrancarboxylic acid estersecondary alcoholdicarboxylic acid or derivativesphenolhydrocarbon derivativebenzenoidphenoxy compoundsulfuric acid ester |
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