| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:49:33 UTC |
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| Update Date | 2025-03-21 18:02:20 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00037489 |
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| Frequency | 93.9 |
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| Structure | |
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| Chemical Formula | C7H7NO4 |
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| Molecular Mass | 169.0375 |
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| SMILES | COc1ccc([N+](=O)[O-])cc1O |
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| InChI Key | KXKCTSZYNCDFFG-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 | nitrophenyl ethers |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsalkyl aryl ethersanisoleshydrocarbon derivativesmethoxybenzenesmethoxyphenolsnitroaromatic compoundsnitrophenolsorganic oxidesorganic oxoanionic compoundsorganic oxoazanium compoundsorganonitrogen compoundsorganopnictogen compoundsphenoxy compoundspropargyl-type 1,3-dipolar organic compounds |
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| Substituents | phenol etheretherallyl-type 1,3-dipolar organic compound1-hydroxy-2-unsubstituted benzenoidmethoxyphenolalkyl aryl etherorganic nitro compoundpropargyl-type 1,3-dipolar organic compoundorganic oxidec-nitro compoundorganonitrogen compoundorganopnictogen compoundorganic oxoazaniumnitrophenolnitroaromatic compoundorganic 1,3-dipolar compound1-hydroxy-4-unsubstituted benzenoidmethoxybenzenearomatic homomonocyclic compoundnitrophenyl etherorganic oxygen compoundanisolephenolhydrocarbon derivativeorganic nitrogen compoundphenoxy compoundorganooxygen compoundorganic hyponitrite |
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