| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:50:41 UTC |
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| Update Date | 2025-03-25 00:50:17 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02180064 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C12H14O7S |
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| Molecular Mass | 302.046 |
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| SMILES | Cc1cc(CC2CCC(=O)O2)c(O)cc1OS(=O)(=O)O |
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| InChI Key | DDVXBTVXVOZXEQ-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 | 1-hydroxy-2-unsubstituted benzenoidscarbonyl compoundscarboxylic acid estersgamma butyrolactoneshydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesoxacyclic compoundspara cresolsphenoxy compoundssulfuric acid monoesterstetrahydrofuranstoluenes |
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| Substituents | monocyclic benzene moietysulfuric acid monoestercarbonyl grouparomatic heteromonocyclic compound1-hydroxy-2-unsubstituted benzenoidcarboxylic acid derivativelactonephenylsulfateorganic oxidep-cresolorganoheterocyclic compoundtetrahydrofurangamma butyrolactoneoxacyclemonocarboxylic acid or derivativesorganic oxygen compoundcarboxylic acid estersulfate-esterphenolhydrocarbon derivativebenzenoidphenoxy compoundsulfuric acid estertolueneorganooxygen compound |
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