| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:14:38 UTC |
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| Update Date | 2025-03-21 18:33:43 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00097179 |
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| Frequency | 28.4 |
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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 | COS(=O)(=O)Oc1cc(O)cc(CC2CCCC(=O)O2)c1 |
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| InChI Key | XKTQCWNILCYXJP-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 | 1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsalkyl sulfatescarbonyl compoundscarboxylic acid estersdelta valerolactoneshydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesoxacyclic compoundsoxanesphenoxy compoundssulfuric acid diesters |
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| Substituents | monocyclic benzene moietycarbonyl grouparomatic heteromonocyclic compounddelta valerolactone1-hydroxy-2-unsubstituted benzenoidcarboxylic acid derivativelactoneorganic oxidesulfuric acid diesteralkyl sulfatearylsulfateoxanedelta_valerolactoneorganoheterocyclic compound1-hydroxy-4-unsubstituted benzenoidoxacyclemonocarboxylic acid or derivativesorganic oxygen compoundcarboxylic acid esterphenolhydrocarbon derivativebenzenoidphenoxy compoundsulfuric acid esterorganooxygen compound |
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