| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:15:54 UTC |
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| Update Date | 2025-03-21 18:34:19 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00100243 |
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| Frequency | 27.3 |
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| Structure | |
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| Chemical Formula | C13H17N3O4S |
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| Molecular Mass | 311.094 |
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| SMILES | CNC(=C[N+](=O)[O-])NCCSCc1ccccc1C(=O)O |
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| InChI Key | WLEGUXQCZMAFGT-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 | benzoic acids and derivatives |
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| Direct Parent | benzoic acids |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | 1-carboxy-2-haloaromatic compoundsamino acidsbenzoyl derivativesc-nitro compoundsdialkylaminesdialkylthioethershydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesorganic oxoanionic compoundsorganic oxoazanium compoundsorganooxygen compoundsorganopnictogen compoundspropargyl-type 1,3-dipolar organic compoundssulfenyl compounds |
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| Substituents | carboxylic acidamino acid or derivativesamino acidallyl-type 1,3-dipolar organic compoundbenzoylorganosulfur compoundcarboxylic acid derivativeorganic nitro compoundpropargyl-type 1,3-dipolar organic compoundorganic oxidec-nitro compoundorganonitrogen compoundorganopnictogen compound1-carboxy-2-haloaromatic compoundorganic oxoazaniumbenzoic acidsecondary aliphatic aminesulfenyl compounddialkylthioetherorganic 1,3-dipolar compoundsecondary aminearomatic homomonocyclic compoundmonocarboxylic acid or derivativesorganic oxygen compoundthioetherhydrocarbon derivativeorganic nitrogen compoundorganooxygen compoundamineorganic hyponitrite |
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