| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:38:54 UTC |
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| Update Date | 2025-03-25 00:46:06 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02153246 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C9H9NO5S |
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| Molecular Mass | 243.0201 |
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| SMILES | C=CCS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1 |
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| InChI Key | XULSJNKQRICGPE-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | benzenoids |
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| Class | benzene and substituted derivatives |
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| Subclass | nitrobenzenes |
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| Direct Parent | nitrobenzenes |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | allyl sulfur compoundshydrocarbon derivativesnitroaromatic compoundsorganic oxidesorganic oxoanionic compoundsorganic oxoazanium compoundsorganonitrogen compoundsorganooxygen compoundsorganopnictogen compoundsorganosulfonic acid estersphenoxy compoundspropargyl-type 1,3-dipolar organic compoundssulfonic acid esterssulfonyls |
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| Substituents | organosulfonic acid or derivativesallyl sulfur compoundallyl-type 1,3-dipolar organic compoundorganosulfur compoundorganic nitro compoundpropargyl-type 1,3-dipolar organic compoundsulfonic acid esterorganic oxidec-nitro compoundorganonitrogen compoundorganopnictogen compoundorganic oxoazaniumnitrobenzenenitroaromatic compoundorganic 1,3-dipolar compoundorganosulfonic acid esteraromatic homomonocyclic compoundsulfonylorganic oxygen compoundorganic sulfonic acid or derivativeshydrocarbon derivativeorganic nitrogen compoundphenoxy compoundorganooxygen compoundorganic hyponitrite |
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