| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:46:18 UTC |
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| Update Date | 2025-03-21 18:00:51 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00029663 |
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| Frequency | 125.9 |
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| Structure | |
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| Chemical Formula | C17H20O13S |
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| Molecular Mass | 464.0625 |
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| SMILES | O=C1CCC(Cc2ccc(OC3C(O)OC(C(=O)O)C(O)C3O)c(OS(=O)(=O)O)c2)O1 |
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| InChI Key | OWFHLWSENGIIOA-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 | glucuronic acid derivatives |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | 1,2-diolsalkyl aryl ethersbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acid esterscarboxylic acidsdicarboxylic acids and derivativesgamma butyrolactoneshemiacetalshydrocarbon derivativesmonosaccharidesorganic oxidesoxacyclic compoundsoxanesphenol ethersphenoxy compoundsphenylsulfatespyran carboxylic acidssecondary alcoholssulfuric acid monoesterstetrahydrofurans |
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| Substituents | phenol ethermonocyclic benzene moietysulfuric acid monoestercarbonyl groupethercarboxylic acidglucuronic acid or derivativesaromatic heteromonocyclic compoundmonosaccharidealkyl aryl ethercarboxylic acid derivativepyran carboxylic acidlactonephenylsulfatebeta-hydroxy acidorganic oxidehemiacetalarylsulfateoxaneorganoheterocyclic compound1,2-diolalcoholpyran carboxylic acid or derivativesorganic sulfuric acid or derivativestetrahydrofuranhydroxy acidgamma butyrolactoneoxacyclepyrancarboxylic acid estersecondary alcoholdicarboxylic acid or derivativessulfate-esterhydrocarbon derivativebenzenoidphenoxy compoundsulfuric acid ester |
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