| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:02:02 UTC |
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| Update Date | 2025-03-25 00:54:22 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02205907 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C9H7NO3 |
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| Molecular Mass | 177.0426 |
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| SMILES | C=CC(=O)c1ccc([N+](=O)[O-])cc1 |
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| InChI Key | DQYLFLJHEBERCG-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 | alpha,beta-unsaturated ketonesaryl ketonesbenzoyl derivativeshydrocarbon derivativesnitroaromatic compoundsorganic oxidesorganic oxoanionic compoundsorganic oxoazanium compoundsorganonitrogen compoundsorganooxygen compoundsorganopnictogen compoundspropargyl-type 1,3-dipolar organic compounds |
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| Substituents | nitroaromatic compoundallyl-type 1,3-dipolar organic compoundbenzoylorganic 1,3-dipolar compoundalpha,beta-unsaturated ketoneorganic nitro compoundpropargyl-type 1,3-dipolar organic compoundketonearomatic homomonocyclic compoundorganic oxideorganic oxygen compoundc-nitro compoundorganonitrogen compoundorganopnictogen compoundhydrocarbon derivativeorganic nitrogen compoundorganic oxoazaniumorganooxygen compoundorganic hyponitritearyl ketonenitrobenzene |
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