| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:21:58 UTC |
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| Update Date | 2025-03-21 18:37:19 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00115109 |
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| Frequency | 22.9 |
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| Structure | |
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| Chemical Formula | C16H25N3O2S |
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| Molecular Mass | 323.1667 |
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| SMILES | CNC(=C[N+](=O)[O-])NCCSCc1ccc(C(C)(C)C)cc1 |
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| InChI Key | ALJKPUXMLAUFLP-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 | phenylpropanes |
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| Direct Parent | phenylpropanes |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | c-nitro compoundsdialkylaminesdialkylthioethershydrocarbon derivativesorganic oxidesorganic oxoanionic compoundsorganic oxoazanium compoundsorganopnictogen compoundspropargyl-type 1,3-dipolar organic compoundssulfenyl compounds |
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| Substituents | allyl-type 1,3-dipolar organic compoundorganosulfur compoundorganic nitro compoundpropargyl-type 1,3-dipolar organic compoundphenylpropaneorganic oxidec-nitro compoundorganonitrogen compoundorganopnictogen compoundorganic oxoazaniumsecondary aliphatic aminesulfenyl compounddialkylthioetherorganic 1,3-dipolar compoundsecondary aminearomatic homomonocyclic compoundorganic oxygen compoundthioetherhydrocarbon derivativeorganic nitrogen compoundamineorganic hyponitrite |
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