| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:08:32 UTC |
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| Update Date | 2025-03-25 00:56:51 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02221110 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C14H16O11S |
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| Molecular Mass | 392.0413 |
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| SMILES | O=C(OC1C(O)CC(O)(C(=O)O)CC1O)c1ccc(OS(=O)(=O)O)cc1 |
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| InChI Key | SPBZSMHPESZGGH-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 | alpha hydroxy acids and derivativesbenzoic acid estersbenzoyl derivativescarbonyl compoundscarboxylic acid esterscarboxylic acidscyclohexanolsdicarboxylic acids and derivativeshydrocarbon derivativesorganic oxidesphenoxy compoundsphenylsulfatessulfuric acid monoesterstertiary alcohols |
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| Substituents | monocyclic benzene moietysulfuric acid monoestercarbonyl groupcarboxylic acidalpha-hydroxy acidbenzoylbenzoate estercarboxylic acid derivativephenylsulfateorganic oxidearylsulfateorganic sulfuric acid or derivativescyclohexanolbenzoic acid or derivativeshydroxy acidaromatic homomonocyclic compoundtertiary alcoholcarboxylic acid estersecondary alcoholdicarboxylic acid or derivativessulfate-esterhydrocarbon derivativebenzenoidphenoxy compoundsulfuric acid esterquinic acid |
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