| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:18:58 UTC |
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| Update Date | 2025-03-21 18:35:53 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00107816 |
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| Frequency | 24.9 |
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| Structure | |
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| Chemical Formula | C12H17N3O4S |
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| Molecular Mass | 299.094 |
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| SMILES | CNC(=C[N+](=O)[O-])NCCSCc1ccc(O)c(O)c1 |
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| InChI Key | WPUGKNAUVIXOGS-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 | phenols |
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| Subclass | 1-hydroxy-2-unsubstituted benzenoids |
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| Direct Parent | 1-hydroxy-2-unsubstituted benzenoids |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | 1-hydroxy-4-unsubstituted benzenoidsbenzene and substituted derivativesc-nitro compoundsdialkylaminesdialkylthioethershydrocarbon derivativesorganic oxidesorganic oxoanionic compoundsorganic oxoazanium compoundsorganooxygen compoundsorganopnictogen compoundspropargyl-type 1,3-dipolar organic compoundssulfenyl compounds |
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| Substituents | monocyclic benzene moietyallyl-type 1,3-dipolar organic compound1-hydroxy-2-unsubstituted benzenoidorganosulfur compoundorganic nitro compoundpropargyl-type 1,3-dipolar organic compoundorganic oxidec-nitro compoundorganonitrogen compoundorganopnictogen compoundorganic oxoazaniumsecondary aliphatic aminesulfenyl compounddialkylthioetherorganic 1,3-dipolar compound1-hydroxy-4-unsubstituted benzenoidsecondary aminearomatic homomonocyclic compoundorganic oxygen compoundthioetherhydrocarbon derivativeorganic nitrogen compoundorganooxygen compoundamineorganic hyponitrite |
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