| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:39:58 UTC |
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| Update Date | 2025-03-25 00:46:31 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02155747 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C12H14O7S2 |
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| Molecular Mass | 334.0181 |
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| SMILES | CSc1cc(CC2CCC(=O)O2)cc(OS(=O)(=O)O)c1O |
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| InChI Key | QAMNWRFAVZMJIH-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 | alkylarylthioetherscarbonyl compoundscarboxylic acid estersgamma butyrolactoneshydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesoxacyclic compoundsphenolsphenoxy compoundssulfenyl compoundssulfuric acid monoesterstetrahydrofuransthiophenol ethersthiophenols |
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| Substituents | monocyclic benzene moietysulfuric acid monoestercarbonyl grouparomatic heteromonocyclic compoundalkylarylthioetherorganosulfur compoundcarboxylic acid derivativearyl thioetherlactonephenylsulfateorganic oxidethiophenolthiophenol etherorganoheterocyclic compoundsulfenyl compoundtetrahydrofurangamma butyrolactoneoxacyclemonocarboxylic acid or derivativesorganic oxygen compoundthioethercarboxylic acid estersulfate-esterphenolhydrocarbon derivativebenzenoidphenoxy compoundsulfuric acid esterorganooxygen compound |
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