| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:42:51 UTC |
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| Update Date | 2025-03-25 00:47:29 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02162097 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C13H16O13S |
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| Molecular Mass | 412.0312 |
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| SMILES | O=C(O)C1OC(O)C(Oc2ccc(C(O)OS(=O)(=O)O)c(O)c2)C(O)C1O |
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| InChI Key | HTQWEVPRVOJBBI-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-diols1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsalkyl aryl ethersalkyl sulfatesaromatic alcoholsbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acidshemiacetalshydrocarbon derivativesmonocarboxylic acids and derivativesmonosaccharidesorganic oxidesoxacyclic compoundsoxanesphenol ethersphenoxy compoundspyran carboxylic acidssecondary alcoholssulfuric acid monoesters |
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| Substituents | aromatic alcoholphenol ethermonocyclic benzene moietysulfuric acid monoestercarbonyl groupethercarboxylic acidglucuronic acid or derivativesaromatic heteromonocyclic compound1-hydroxy-2-unsubstituted benzenoidmonosaccharidealkyl aryl ethercarboxylic acid derivativepyran carboxylic acidbeta-hydroxy acidorganic oxidealkyl sulfatehemiacetaloxaneorganoheterocyclic compound1,2-diolalcoholpyran carboxylic acid or derivativesorganic sulfuric acid or derivativeshydroxy acid1-hydroxy-4-unsubstituted benzenoidoxacyclemonocarboxylic acid or derivativespyransecondary alcoholsulfate-esterphenolhydrocarbon derivativebenzenoidphenoxy compoundsulfuric acid ester |
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