| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:43:46 UTC |
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| Update Date | 2025-03-21 17:59:52 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00023736 |
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| Frequency | 165.2 |
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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)cc(OS(=O)(=O)O)c1O |
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| InChI Key | BEOKXAQHBRAUSZ-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 | carbonyl compoundscarboxylic acid estersgamma butyrolactoneshydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesortho cresolsoxacyclic compoundsphenolsphenoxy compoundssulfuric acid monoesterstetrahydrofuranstoluenes |
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| Substituents | monocyclic benzene moietysulfuric acid monoestercarbonyl grouparomatic heteromonocyclic compoundcarboxylic acid derivativelactonephenylsulfateorganic oxideo-cresolorganoheterocyclic compoundtetrahydrofurangamma butyrolactoneoxacyclemonocarboxylic acid or derivativesorganic oxygen compoundcarboxylic acid estersulfate-esterphenolhydrocarbon derivativebenzenoidphenoxy compoundsulfuric acid estertolueneorganooxygen compound |
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