| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:04:08 UTC |
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| Update Date | 2025-03-21 18:28:28 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00072068 |
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| Frequency | 41.5 |
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| Structure | |
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| Chemical Formula | C13H16O7S |
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| Molecular Mass | 316.0617 |
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| SMILES | COc1ccc(CC2CCC(=O)O2)cc1OS(=O)(=O)OC |
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| InChI Key | WSTNCKGVYLRAHH-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 | arylsulfates |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | alkyl aryl ethersalkyl sulfatesanisolescarbonyl compoundscarboxylic acid estersgamma butyrolactoneshydrocarbon derivativesmethoxybenzenesmonocarboxylic acids and derivativesorganic oxidesoxacyclic compoundsphenoxy compoundssulfuric acid diesterstetrahydrofurans |
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| Substituents | phenol ethermonocyclic benzene moietycarbonyl groupetheraromatic heteromonocyclic compoundalkyl aryl ethercarboxylic acid derivativelactoneorganic oxidesulfuric acid diesteralkyl sulfatearylsulfateorganoheterocyclic compoundtetrahydrofuranmethoxybenzenegamma butyrolactoneoxacyclemonocarboxylic acid or derivativesorganic oxygen compoundanisolecarboxylic acid esterhydrocarbon derivativebenzenoidphenoxy compoundsulfuric acid esterorganooxygen compound |
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