| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:23:26 UTC |
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| Update Date | 2025-03-21 18:38:02 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00118686 |
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| Frequency | 22.0 |
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| Structure | |
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| Chemical Formula | C9H13NO6S |
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| Molecular Mass | 263.0464 |
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| SMILES | CC(N)C(O)c1ccc(OS(=O)(=O)O)c(O)c1 |
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| InChI Key | WMRQMSHMWLJUPW-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 benzenoids1-hydroxy-4-unsubstituted benzenoidsaromatic alcoholshydrocarbon derivativesmonoalkylaminesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsphenoxy compoundsphenylpropanessecondary alcoholssulfuric acid monoesters |
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| Substituents | aromatic alcoholmonocyclic benzene moietysulfuric acid monoester1-hydroxy-2-unsubstituted benzenoidphenylpropanephenylsulfateorganic oxideorganonitrogen compoundorganopnictogen compoundalcohol1-hydroxy-4-unsubstituted benzenoidaromatic homomonocyclic compoundorganic oxygen compoundsecondary alcoholsulfate-esterphenolhydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundphenoxy compoundsulfuric acid esterorganooxygen compound |
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