| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:42:05 UTC |
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| Update Date | 2025-03-21 17:59:17 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00019975 |
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| Frequency | 203.6 |
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| Structure | |
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| Chemical Formula | C21H23FN2O |
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| Molecular Mass | 338.1794 |
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| SMILES | CN(C)CCCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 |
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| InChI Key | YPXJRYQVZSGAPV-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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