| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:04:13 UTC |
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| Update Date | 2025-03-25 00:55:11 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02211068 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C9H9NO3 |
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| Molecular Mass | 179.0582 |
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| SMILES | CC(=O)Cc1ccccc1[N+](=O)[O-] |
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| InChI Key | VBJUDFZTSGSTGO-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 | hydrocarbon derivativesketonesnitroaromatic compoundsorganic oxidesorganic oxoanionic compoundsorganic oxoazanium compoundsorganonitrogen compoundsorganopnictogen compoundsphenylpropanespropargyl-type 1,3-dipolar organic compounds |
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| Substituents | nitroaromatic compoundcarbonyl groupallyl-type 1,3-dipolar organic compoundorganic 1,3-dipolar compoundorganic nitro compoundpropargyl-type 1,3-dipolar organic compoundketonephenylpropanearomatic homomonocyclic compoundorganic oxideorganic oxygen compoundc-nitro compoundorganonitrogen compoundorganopnictogen compoundhydrocarbon derivativeorganic nitrogen compoundorganic oxoazaniumorganooxygen compoundorganic hyponitritenitrobenzene |
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