| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:52:36 UTC |
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| Update Date | 2025-03-21 18:03:31 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00044800 |
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| Frequency | 75.4 |
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| Structure | |
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| Chemical Formula | C12H14O12S2 |
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| Molecular Mass | 413.9927 |
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| SMILES | O=C1CCC(Cc2cc(OCOS(=O)(=O)O)c(O)c(OS(=O)(=O)O)c2)O1 |
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| InChI Key | GKDFHBLMJGMEGI-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organic acids and derivatives |
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| Class | organic sulfuric acids and derivatives |
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| Subclass | arylsulfates |
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| Direct Parent | phenylsulfates |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | alkyl sulfatescarbonyl compoundscarboxylic acid estersgamma butyrolactoneshydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesoxacyclic compoundsphenol ethersphenolsphenoxy compoundssulfuric acid monoesterstetrahydrofurans |
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| Substituents | phenol ethermonocyclic benzene moietysulfuric acid monoestercarbonyl grouparomatic heteromonocyclic compoundcarboxylic acid derivativelactonephenylsulfateorganic oxidealkyl sulfateorganoheterocyclic compoundtetrahydrofurangamma butyrolactoneoxacyclemonocarboxylic acid or derivativesorganic oxygen compoundcarboxylic acid estersulfate-esterphenolhydrocarbon derivativebenzenoidphenoxy compoundsulfuric acid esterorganooxygen compound |
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