| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:57:35 UTC |
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| Update Date | 2025-03-21 18:05:21 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00056399 |
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| Frequency | 56.5 |
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| Structure | |
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| Chemical Formula | C9H13NO7S |
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| Molecular Mass | 279.0413 |
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| SMILES | COc1cc(C(O)CN)cc(O)c1OS(=O)(=O)O |
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| InChI Key | YBFDDBUUDCKUEC-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 benzenoidsalkyl aryl ethersanisolesaromatic alcoholshydrocarbon derivativesmethoxybenzenesmethoxyphenolsmonoalkylaminesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsphenoxy compoundssecondary alcoholssulfuric acid monoesters |
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| Substituents | aromatic alcoholphenol ethermonocyclic benzene moietysulfuric acid monoesterethermethoxyphenol1-hydroxy-2-unsubstituted benzenoidalkyl aryl etherphenylsulfateorganic oxideorganonitrogen compoundorganopnictogen compoundalcohol1-hydroxy-4-unsubstituted benzenoidmethoxybenzenearomatic homomonocyclic compoundorganic oxygen compoundanisolesecondary alcoholsulfate-esterphenolhydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundphenoxy compoundsulfuric acid esterorganooxygen compound |
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