| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:00:36 UTC |
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| Update Date | 2025-03-21 18:06:31 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00063557 |
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| Frequency | 48.6 |
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| Structure | |
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| Chemical Formula | C17H15FN2O |
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| Molecular Mass | 282.1168 |
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| SMILES | CNCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 |
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| InChI Key | JKUBUBJLVNUDEC-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 compounds |
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| Substituents | aryl fluoridemonocyclic benzene moietyethernitrileorganohalogen compounddialkyl etherfluorobenzeneisocoumaranaromatic heteropolycyclic compoundorganonitrogen compoundorganopnictogen compoundcarbonitrilesecondary aliphatic amineorganofluoridesecondary aminearyl halideoxacycleorganic oxygen compoundhydrocarbon derivativebenzenoidorganic nitrogen compoundhalobenzeneorganooxygen compoundamine |
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