| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:37:30 UTC |
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| Update Date | 2025-03-25 00:45:35 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02149960 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C20H21FN2O |
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| Molecular Mass | 324.1638 |
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| SMILES | CC1OC(CCN(C)C)(c2ccc(F)cc2)c2ccc(C#N)cc21 |
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| InChI Key | ROTQKJHGCSRWGF-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 ethersfluorobenzeneshydrocarbon derivativesnitrilesorganofluoridesorganopnictogen compoundsoxacyclic compoundstrialkylamines |
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| Substituents | aryl fluoridemonocyclic benzene moietyethernitrileorganohalogen compounddialkyl etherfluorobenzeneisocoumaranaromatic heteropolycyclic compoundorganonitrogen compoundorganopnictogen compoundcarbonitriletertiary amineorganofluoridetertiary aliphatic aminearyl halideoxacycleorganic oxygen compoundhydrocarbon derivativebenzenoidorganic nitrogen compoundhalobenzeneamineorganooxygen compound |
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