| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:22:35 UTC |
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| Update Date | 2025-03-25 01:01:59 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02253000 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C16H20O12S |
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| Molecular Mass | 436.0675 |
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| SMILES | O=C(O)C1(O)CC(O)C(OC(O)C=Cc2ccc(O)c(OS(=O)(=O)O)c2)C(O)C1 |
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| InChI Key | RFTXBQDVJHCZMS-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 | alcohols and polyols |
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| Direct Parent | quinic acids and derivatives |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoidsalpha hydroxy acids and derivativescarbonyl compoundscarboxylic acidscinnamyl alcoholscyclohexanolshemiacetalshydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesphenoxy compoundsphenylsulfatessulfuric acid monoesterstertiary alcohols |
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| Substituents | monocyclic benzene moietysulfuric acid monoestercarbonyl groupcarboxylic acidalpha-hydroxy acid1-hydroxy-2-unsubstituted benzenoidcinnamyl alcoholcarboxylic acid derivativephenylsulfateorganic oxidehemiacetalarylsulfateorganic sulfuric acid or derivativescyclohexanolhydroxy acidaromatic homomonocyclic compoundtertiary alcoholmonocarboxylic acid or derivativessecondary alcoholsulfate-esterphenolhydrocarbon derivativebenzenoidphenoxy compoundsulfuric acid esterquinic acid |
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