| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:24:09 UTC |
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| Update Date | 2025-03-21 18:38:20 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00120312 |
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| Frequency | 21.6 |
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| Structure | |
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| Chemical Formula | C12H16O12S2 |
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| Molecular Mass | 416.0083 |
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| SMILES | O=C(CCC(O)Cc1ccc(O)c(OS(=O)(=O)O)c1)OCOS(=O)(=O)O |
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| InChI Key | CVVBLURVLUYMRF-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 homomonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoidsalkyl sulfatescarbonyl compoundscarboxylic acid estersfatty acid estershydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesphenoxy compoundssecondary alcoholssulfuric acid monoesters |
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| Substituents | fatty acylmonocyclic benzene moietysulfuric acid monoestercarbonyl group1-hydroxy-2-unsubstituted benzenoidcarboxylic acid derivativephenylsulfateorganic oxidealkyl sulfatealcoholaromatic homomonocyclic compoundfatty acid estermonocarboxylic acid or derivativesorganic oxygen compoundcarboxylic acid estersecondary alcoholsulfate-esterphenolhydrocarbon derivativebenzenoidphenoxy compoundsulfuric acid esterorganooxygen compound |
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