| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:41:08 UTC |
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| Update Date | 2025-03-25 00:46:56 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02158296 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C9H8N2O5S |
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| Molecular Mass | 256.0154 |
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| SMILES | O=C(O)CNC(=S)Oc1ccc([N+](=O)[O-])cc1 |
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| InChI Key | UCBODPUCGVXXIZ-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organic acids and derivatives |
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| Class | carboxylic acids and derivatives |
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| Subclass | amino acids, peptides, and analogues |
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| Direct Parent | alpha amino acids |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | carbonyl compoundscarboxylic acidshydrocarbon derivativesmonocarboxylic acids and derivativesnitroaromatic compoundsnitrobenzenesorganic oxidesorganic oxoanionic compoundsorganic oxoazanium compoundsorganonitrogen compoundsorganopnictogen compoundsorganosulfur compoundsphenoxy compoundspropargyl-type 1,3-dipolar organic compoundsthiocarbamic acid esters |
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| Substituents | monocyclic benzene moietycarbonyl groupcarboxylic acidallyl-type 1,3-dipolar organic compoundorganosulfur compoundorganic nitro compoundpropargyl-type 1,3-dipolar organic compoundorganic oxidec-nitro compoundorganonitrogen compoundalpha-amino acidorganopnictogen compoundorganic oxoazaniumnitrobenzenenitroaromatic compoundthiocarbamic acid esterorganic 1,3-dipolar compoundaromatic homomonocyclic compoundmonocarboxylic acid or derivativesorganic oxygen compoundhydrocarbon derivativebenzenoidorganic nitrogen compoundphenoxy compoundorganooxygen compoundorganic hyponitrite |
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