| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:47:06 UTC |
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| Update Date | 2025-03-21 18:01:12 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00031562 |
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| Frequency | 116.6 |
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| Structure | |
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| Chemical Formula | C13H19N3O4S |
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| Molecular Mass | 313.1096 |
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| SMILES | CNC(=C[N+](=O)[O-])NCCSCc1ccc(O)c(OC)c1 |
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| InChI Key | SCMREWLMPSQIGB-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 | methoxyphenols |
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| Direct Parent | methoxyphenols |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoidsalkyl aryl ethersanisolesc-nitro compoundsdialkylaminesdialkylthioethershydrocarbon derivativesmethoxybenzenesorganic oxidesorganic oxoanionic compoundsorganic oxoazanium compoundsorganopnictogen compoundsphenoxy compoundspropargyl-type 1,3-dipolar organic compoundssulfenyl compounds |
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| Substituents | phenol ethermonocyclic benzene moietyetherallyl-type 1,3-dipolar organic compound1-hydroxy-2-unsubstituted benzenoidmethoxyphenolalkyl aryl etherorganosulfur compoundorganic nitro compoundpropargyl-type 1,3-dipolar organic compoundorganic oxidec-nitro compoundorganonitrogen compoundorganopnictogen compoundorganic oxoazaniumsecondary aliphatic aminesulfenyl compounddialkylthioetherorganic 1,3-dipolar compoundsecondary aminemethoxybenzenearomatic homomonocyclic compoundorganic oxygen compoundthioetheranisolehydrocarbon derivativeorganic nitrogen compoundphenoxy compoundorganooxygen compoundamineorganic hyponitrite |
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