| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:45:27 UTC |
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| Update Date | 2025-03-21 18:00:30 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00027729 |
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| Frequency | 136.5 |
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| Structure | |
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| Chemical Formula | C12H18N2O4 |
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| Molecular Mass | 254.1267 |
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| SMILES | CC(C)NCC(O)COc1ccc([N+](=O)[O-])cc1 |
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| InChI Key | FVTYVCCGZZUEHP-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 ethersdialkylamineshydrocarbon derivativesnitroaromatic compoundsorganic oxidesorganic oxoanionic compoundsorganic oxoazanium compoundsorganopnictogen compoundsphenol ethersphenoxy compoundspropargyl-type 1,3-dipolar organic compoundssecondary alcohols |
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| Substituents | phenol etheretherallyl-type 1,3-dipolar organic compoundalkyl aryl etherorganic nitro compoundpropargyl-type 1,3-dipolar organic compoundorganic oxidec-nitro compoundorganonitrogen compoundorganopnictogen compoundorganic oxoazaniumnitroaromatic compoundalcoholsecondary aliphatic amineorganic 1,3-dipolar compoundsecondary aminearomatic homomonocyclic compoundnitrophenyl etherorganic oxygen compoundsecondary alcoholhydrocarbon derivativeorganic nitrogen compoundphenoxy compoundorganooxygen compoundamineorganic hyponitrite |
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