| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:12:43 UTC |
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| Update Date | 2025-03-25 00:58:22 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02230326 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C22H26FN3O |
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| Molecular Mass | 367.206 |
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| SMILES | CN(C)CCCNCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 |
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| InChI Key | PMMVRJBVOZVQTR-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organoheterocyclic compounds |
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| Class | isocoumarans |
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| Subclass | isocoumarans |
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| Direct Parent | isocoumarans |
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| Geometric Descriptor | aromatic heteropolycyclic compounds |
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| Alternative Parents | aryl fluoridesdialkyl ethersdialkylaminesfluorobenzeneshydrocarbon derivativesnitrilesorganofluoridesorganopnictogen compoundsoxacyclic compoundstrialkylamines |
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| Substituents | aryl fluoridemonocyclic benzene moietyethernitrileorganohalogen compounddialkyl etherfluorobenzeneisocoumaranaromatic heteropolycyclic compoundorganonitrogen compoundorganopnictogen compoundcarbonitriletertiary aminesecondary aliphatic amineorganofluoridetertiary aliphatic aminesecondary aminearyl halideoxacycleorganic oxygen compoundhydrocarbon derivativebenzenoidorganic nitrogen compoundhalobenzeneamineorganooxygen compound |
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