| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:21:03 UTC |
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| Update Date | 2025-03-21 18:36:53 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00112873 |
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| Frequency | 23.5 |
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| Structure | |
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| Chemical Formula | C9H9NO4S2 |
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| Molecular Mass | 258.9973 |
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| SMILES | O=S(=O)(O)Oc1ccc(CCN=C=S)cc1 |
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| InChI Key | FECJHEZGZAYKMQ-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 | hydrocarbon derivativesisothiocyanatesorganic oxidesorganonitrogen compoundsorganooxygen compoundsorganopnictogen compoundsphenoxy compoundspropargyl-type 1,3-dipolar organic compoundssulfuric acid monoesters |
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| Substituents | isothiocyanatemonocyclic benzene moietysulfuric acid monoesterorganic 1,3-dipolar compoundorganosulfur compoundpropargyl-type 1,3-dipolar organic compoundaromatic homomonocyclic compoundphenylsulfateorganic oxideorganic oxygen compoundorganonitrogen compoundorganopnictogen compoundsulfate-esterhydrocarbon derivativebenzenoidorganic nitrogen compoundphenoxy compoundsulfuric acid esterorganooxygen compound |
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