| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:54:24 UTC |
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| Update Date | 2025-03-25 00:51:40 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02188536 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C10H13NO3 |
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| Molecular Mass | 195.0895 |
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| SMILES | CC(CO)Cc1ccc([N+](=O)[O-])cc1 |
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| InChI Key | QMJGFSHNCANOEH-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 derivativesnitroaromatic compoundsorganic oxidesorganic oxoanionic compoundsorganic oxoazanium compoundsorganonitrogen compoundsorganopnictogen compoundsphenylpropanesprimary alcoholspropargyl-type 1,3-dipolar organic compounds |
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| Substituents | nitroaromatic compoundalcoholallyl-type 1,3-dipolar organic compoundorganic 1,3-dipolar compoundorganic nitro compoundpropargyl-type 1,3-dipolar organic compoundphenylpropanearomatic homomonocyclic compoundorganic oxideorganic oxygen compoundc-nitro compoundorganonitrogen compoundorganopnictogen compoundhydrocarbon derivativeorganic nitrogen compoundorganic oxoazaniumprimary alcoholorganooxygen compoundorganic hyponitritenitrobenzene |
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