| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:19:25 UTC |
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| Update Date | 2025-03-21 18:36:06 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00108935 |
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| Frequency | 24.6 |
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| Structure | |
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| Chemical Formula | C11H13NO6 |
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| Molecular Mass | 255.0743 |
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| SMILES | O=C(O)CCC(O)Cc1ccc(O)c([N+](=O)[O-])c1 |
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| InChI Key | NAIMUZVNPLBDCD-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 | phenols |
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| Subclass | nitrophenols |
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| Direct Parent | nitrophenols |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoidscarbocyclic fatty acidscarbonyl compoundscarboxylic acidshydrocarbon derivativeshydroxy fatty acidsmedium-chain fatty acidsmedium-chain hydroxy acids and derivativesmonocarboxylic acids and derivativesnitro fatty acidsnitroaromatic compoundsnitrobenzenesorganic oxidesorganic oxoanionic compoundsorganic oxoazanium compoundsorganonitrogen compoundsorganopnictogen compoundspropargyl-type 1,3-dipolar organic compoundssecondary alcohols |
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| Substituents | fatty acylcarbocyclic fatty acidmonocyclic benzene moietycarbonyl groupcarboxylic acidallyl-type 1,3-dipolar organic compound1-hydroxy-2-unsubstituted benzenoidfatty acidcarboxylic acid derivativemedium-chain hydroxy acidorganic nitro compoundpropargyl-type 1,3-dipolar organic compoundnitro fatty acidorganic oxidec-nitro compoundorganonitrogen compoundorganopnictogen compoundmedium-chain fatty acidhydroxy fatty acidorganic oxoazaniumnitrophenolnitrobenzenenitroaromatic compoundalcoholorganic 1,3-dipolar compoundaromatic homomonocyclic compoundmonocarboxylic acid or derivativesorganic oxygen compoundsecondary alcoholhydrocarbon derivativeorganic nitrogen compoundorganooxygen compoundorganic hyponitrite |
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