| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:25:52 UTC |
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| Update Date | 2025-03-21 18:39:09 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00124307 |
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| Frequency | 20.7 |
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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 | COc1cc(C=CC(=O)O)ccc1OC1OC(C(=O)O)C(O)C(O)C1OS(=O)(=O)O |
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| InChI Key | NVKLYARPBVWELE-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 aryl ethersalkyl sulfatesanisolesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acidscinnamic acids and derivativesdicarboxylic acids and derivativesglucuronic acid derivativeshydrocarbon derivativesmethoxybenzenesmonosaccharidesorganic oxidesoxacyclic compoundsoxanesphenoxy compoundspyran carboxylic acidssecondary alcoholssulfuric acid monoesters |
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| Substituents | phenol ethermonocyclic benzene moietycarbonyl groupsulfuric acid monoesterethercarboxylic acidaromatic heteromonocyclic compoundo-glucuronidemonosaccharidealkyl aryl ethercarboxylic acid derivativepyran carboxylic acid1-o-glucuronidecinnamic acid or derivativesbeta-hydroxy acidorganic oxideacetalalkyl sulfateoxaneorganoheterocyclic compound1,2-diolalcoholpyran carboxylic acid or derivativesorganic sulfuric acid or derivativeshydroxy acidmethoxybenzeneoxacyclepyrananisolesecondary alcoholdicarboxylic acid or derivativessulfate-esterhydrocarbon derivativebenzenoidphenoxy compoundsulfuric acid ester |
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