| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:11:18 UTC |
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| Update Date | 2025-03-25 00:57:52 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02227264 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C11H13NO5 |
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| Molecular Mass | 239.0794 |
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| SMILES | CC(C)COc1ccc(C(=O)O)cc1[N+](=O)[O-] |
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| InChI Key | ZYNKOQUUIOQJKF-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 | benzoic acids and derivatives |
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| Direct Parent | nitrobenzoic acids and derivatives |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | alkyl aryl ethersbenzoic acidsbenzoyl derivativescarboxylic acidshydrocarbon derivativesmonocarboxylic acids and derivativesnitroaromatic compoundsnitrophenyl ethersorganic oxidesorganic oxoanionic compoundsorganic oxoazanium compoundsorganonitrogen compoundsorganopnictogen compoundsphenol ethersphenoxy compoundspropargyl-type 1,3-dipolar organic compounds |
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| Substituents | phenol etherethercarboxylic acidallyl-type 1,3-dipolar organic compoundbenzoylalkyl aryl ethercarboxylic acid derivativeorganic nitro compoundpropargyl-type 1,3-dipolar organic compoundorganic oxidec-nitro compoundorganonitrogen compoundorganopnictogen compoundorganic oxoazaniumbenzoic acidnitrobenzenenitroaromatic compoundorganic 1,3-dipolar compoundaromatic homomonocyclic compoundmonocarboxylic acid or derivativesnitrophenyl etherorganic oxygen compoundhydrocarbon derivativeorganic nitrogen compoundnitrobenzoatephenoxy compoundorganooxygen compoundorganic hyponitrite |
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