| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:00:28 UTC |
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| Update Date | 2025-03-21 18:06:27 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00063234 |
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| Frequency | 48.9 |
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| Structure | |
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| Chemical Formula | C7H7NO7S |
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| Molecular Mass | 248.9943 |
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| SMILES | COc1ccc(OS(=O)(=O)O)c([N+](=O)[O-])c1 |
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| InChI Key | PSFMZTPWVHWFAO-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 | alkyl aryl ethersanisoleshydrocarbon derivativesmethoxybenzenesnitroaromatic compoundsorganic oxidesorganic oxoanionic compoundsorganic oxoazanium compoundsorganonitrogen compoundsorganopnictogen compoundsphenoxy compoundsphenylsulfatespropargyl-type 1,3-dipolar organic compoundssulfuric acid monoesters |
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| Substituents | phenol ethersulfuric acid monoesteretherallyl-type 1,3-dipolar organic compoundalkyl aryl etherorganic nitro compoundpropargyl-type 1,3-dipolar organic compoundphenylsulfateorganic oxidec-nitro compoundorganonitrogen compoundorganopnictogen compoundarylsulfateorganic oxoazaniumnitroaromatic compoundorganic sulfuric acid or derivativesorganic 1,3-dipolar compoundmethoxybenzenearomatic homomonocyclic compoundnitrophenyl etherorganic oxygen compoundanisolesulfate-esterhydrocarbon derivativeorganic nitrogen compoundphenoxy compoundsulfuric acid esterorganooxygen compoundorganic hyponitrite |
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