| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:19:27 UTC |
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| Update Date | 2025-03-21 18:36:07 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00109011 |
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| Frequency | 24.6 |
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| Structure | |
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| Chemical Formula | C15H21N3O4S |
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| Molecular Mass | 339.1253 |
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| SMILES | CNC(=C[N+](=O)[O-])NCCSCc1ccc(C(C)C(=O)O)cc1 |
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| InChI Key | VFWZQGUJFHNZSK-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | phenylpropanoids and polyketides |
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| Class | phenylpropanoic acids |
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| Subclass | phenylpropanoic acids |
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| Direct Parent | phenylpropanoic acids |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | amino acidsaromatic monoterpenoidsbenzene and substituted derivativesc-nitro compoundscarbonyl compoundscarboxylic acidsdialkylaminesdialkylthioethershydrocarbon derivativesmonocarboxylic acids and derivativesmonocyclic monoterpenoidsorganic oxidesorganic oxoanionic compoundsorganic oxoazanium compoundsorganopnictogen compoundspropargyl-type 1,3-dipolar organic compoundssulfenyl compounds |
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| Substituents | monoterpenoidmonocyclic benzene moietycarbonyl groupmonocyclic monoterpenoidcarboxylic acidamino acid or derivativesamino acidallyl-type 1,3-dipolar organic compoundp-cymeneorganosulfur compoundcarboxylic acid derivativeorganic nitro compoundpropargyl-type 1,3-dipolar organic compoundorganic oxide2-phenylpropanoic-acidc-nitro compoundorganonitrogen compoundorganopnictogen compoundorganic oxoazaniumsecondary aliphatic aminesulfenyl compounddialkylthioetherorganic 1,3-dipolar compoundsecondary aminearomatic homomonocyclic compoundmonocarboxylic acid or derivativesorganic oxygen compoundthioetherhydrocarbon derivativebenzenoidorganic nitrogen compoundorganooxygen compoundamineorganic hyponitritearomatic monoterpenoid |
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