| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:57:11 UTC |
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| Update Date | 2025-03-21 18:05:12 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00055476 |
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| Frequency | 57.7 |
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| Structure | |
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| Chemical Formula | C11H12O11S2 |
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| Molecular Mass | 383.9821 |
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| SMILES | O=C1CCC(Cc2cc(O)c(O)c(OS(=O)(=O)OS(=O)(=O)O)c2)O1 |
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| InChI Key | NEOSIIIXFRODGT-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organic oxygen compounds |
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| Class | organic oxoanionic compounds |
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| Subclass | organic pyrosulfates |
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| Direct Parent | organic pyrosulfates |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsarylsulfatescarbonyl compoundscarboxylic acid estersgamma butyrolactoneshydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesoxacyclic compoundsphenoxy compoundstetrahydrofurans |
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| Substituents | monocyclic benzene moietycarbonyl grouporganic sulfuric acid or derivativesaromatic heteromonocyclic compoundtetrahydrofuranorganic pyrosulfate1-hydroxy-2-unsubstituted benzenoid1-hydroxy-4-unsubstituted benzenoidcarboxylic acid derivativegamma butyrolactonelactoneoxacycleorganic oxidemonocarboxylic acid or derivativescarboxylic acid esterphenolhydrocarbon derivativearylsulfatebenzenoidphenoxy compoundorganoheterocyclic compoundorganooxygen compound |
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