| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:12:40 UTC |
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| Update Date | 2025-03-21 18:32:44 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00092387 |
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| Frequency | 30.3 |
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| Structure | |
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| Chemical Formula | C11H11ClO7S |
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| Molecular Mass | 321.9914 |
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| SMILES | O=C1CCC(Cc2cc(Cl)c(O)c(OS(=O)(=O)O)c2)O1 |
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| InChI Key | KRICHONGIRMNHI-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 | aryl chloridescarbonyl compoundscarboxylic acid esterschlorobenzenesgamma butyrolactoneshalophenolshydrocarbon derivativesmonocarboxylic acids and derivativeso-chlorophenolsorganic oxidesorganochloridesoxacyclic compoundsphenoxy compoundssulfuric acid monoesterstetrahydrofurans |
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| Substituents | monocyclic benzene moietysulfuric acid monoestercarbonyl grouparomatic heteromonocyclic compoundorganochloridecarboxylic acid derivativeorganohalogen compoundlactonephenylsulfateorganic oxideorganoheterocyclic compoundaryl chloride2-chlorophenolchlorobenzenetetrahydrofurangamma butyrolactonearyl halide2-halophenoloxacyclemonocarboxylic acid or derivativesorganic oxygen compoundcarboxylic acid estersulfate-esterphenolhydrocarbon derivativebenzenoidhalobenzenephenoxy compoundsulfuric acid esterorganooxygen compound |
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