| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:36:39 UTC |
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| Update Date | 2025-03-21 17:57:24 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00007639 |
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| Frequency | 655.8 |
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| Structure | |
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| Chemical Formula | C8H7NO4 |
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| Molecular Mass | 181.0375 |
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| SMILES | O=C(O)Cc1cccc([N+](=O)[O-])c1 |
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| InChI Key | WUKHOVCMWXMOOA-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 | nitrobenzenes |
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| Direct Parent | nitrobenzenes |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | carbonyl compoundscarboxylic acidshydrocarbon derivativesmonocarboxylic acids and derivativesnitroaromatic compoundsorganic oxidesorganic oxoanionic compoundsorganic oxoazanium compoundsorganonitrogen compoundsorganopnictogen compoundspropargyl-type 1,3-dipolar organic compounds |
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| Substituents | nitroaromatic compoundcarbonyl groupcarboxylic acidallyl-type 1,3-dipolar organic compoundorganic 1,3-dipolar compoundcarboxylic acid derivativeorganic nitro compoundpropargyl-type 1,3-dipolar organic compoundaromatic homomonocyclic compoundorganic oxidemonocarboxylic acid or derivativesorganic oxygen compoundc-nitro compoundorganonitrogen compoundorganopnictogen compoundhydrocarbon derivativeorganic nitrogen compoundorganic oxoazaniumorganooxygen compoundorganic hyponitritenitrobenzene |
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