| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:34:45 UTC |
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| Update Date | 2025-03-21 17:56:43 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00003248 |
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| Frequency | 1814.2 |
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| Structure | |
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| Chemical Formula | C9H9NO6 |
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| Molecular Mass | 227.043 |
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| SMILES | O=C(O)C(O)Cc1ccc(O)c([N+](=O)[O-])c1 |
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| InChI Key | ZXWKIFIDQMWMKY-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 | 1-hydroxy-2-unsubstituted benzenoidsalpha hydroxy acids and derivativescarbonyl compoundscarboxylic acidshydrocarbon derivativesmonocarboxylic acids and derivativesnitroaromatic compoundsnitrobenzenesnitrophenolsorganic oxidesorganic oxoanionic compoundsorganic oxoazanium compoundsorganonitrogen compoundsorganopnictogen compoundspropargyl-type 1,3-dipolar organic compoundssecondary alcohols |
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| Substituents | monocyclic benzene moietycarbonyl groupcarboxylic acid3-phenylpropanoic-acidalpha-hydroxy acidallyl-type 1,3-dipolar organic compound1-hydroxy-2-unsubstituted benzenoidcarboxylic acid derivativeorganic nitro compoundpropargyl-type 1,3-dipolar organic compoundorganic oxidec-nitro compoundorganonitrogen compoundorganopnictogen compoundorganic oxoazaniumnitrophenolnitrobenzenenitroaromatic compoundalcoholorganic 1,3-dipolar compoundhydroxy acidaromatic homomonocyclic compoundmonocarboxylic acid or derivativesorganic oxygen compoundsecondary alcoholphenolhydrocarbon derivativebenzenoidorganic nitrogen compoundorganooxygen compoundorganic hyponitrite |
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