| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:54:45 UTC |
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| Update Date | 2025-03-21 18:04:19 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00049929 |
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| Frequency | 65.9 |
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| Structure | |
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| Chemical Formula | C18H22O14S |
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| Molecular Mass | 494.073 |
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| SMILES | COc1cc(CC2CCC(=O)O2)cc(OC2OC(C(=O)O)C(O)C(O)C2O)c1OS(=O)(=O)O |
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| InChI Key | QQUVLHCXWIQYDO-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 | acetalsalkyl aryl ethersanisolesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acid esterscarboxylic acidsdicarboxylic acids and derivativesgamma butyrolactonesglucuronic acid derivativeshydrocarbon derivativesmethoxybenzenesmonosaccharidesorganic oxidesoxacyclic compoundsoxanesphenoxy compoundsphenylsulfatespyran carboxylic acidssecondary alcoholssulfuric acid monoesterstetrahydrofurans |
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| Substituents | phenol ethermonocyclic benzene moietysulfuric acid monoestercarbonyl groupethercarboxylic acidaromatic heteromonocyclic compoundo-glucuronidemonosaccharidealkyl aryl ethercarboxylic acid derivativepyran carboxylic acidlactone1-o-glucuronidephenylsulfatebeta-hydroxy acidorganic oxideacetalarylsulfateoxaneorganoheterocyclic compoundalcoholpyran carboxylic acid or derivativesorganic sulfuric acid or derivativestetrahydrofuranhydroxy acidmethoxybenzenegamma butyrolactoneoxacyclepyrananisolecarboxylic acid estersecondary alcoholdicarboxylic acid or derivativessulfate-esterhydrocarbon derivativebenzenoidphenoxy compoundsulfuric acid ester |
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