| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:10:09 UTC |
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| Update Date | 2025-03-25 00:57:26 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02224772 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C11H13NO6S |
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| Molecular Mass | 287.0464 |
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| SMILES | Nc1c(CC2CCC(=O)O2)cccc1OS(=O)(=O)O |
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| InChI Key | VBHLAUZPIRKQHG-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 | amino acids and derivativescarbonyl compoundscarboxylic acid estersgamma butyrolactoneshydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesorganopnictogen compoundsoxacyclic compoundsphenoxy compoundsprimary aminessulfuric acid monoesterstetrahydrofurans |
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| Substituents | monocyclic benzene moietysulfuric acid monoestercarbonyl grouparomatic heteromonocyclic compoundamino acid or derivativescarboxylic acid derivativelactonephenylsulfateorganic oxideorganonitrogen compoundorganopnictogen compoundorganoheterocyclic compoundtetrahydrofurangamma butyrolactoneoxacyclemonocarboxylic acid or derivativesorganic oxygen compoundcarboxylic acid estersulfate-esterhydrocarbon derivativebenzenoidprimary amineorganic nitrogen compoundphenoxy compoundsulfuric acid esteramineorganooxygen compound |
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