| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:58:31 UTC |
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| Update Date | 2025-03-21 18:05:44 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00058645 |
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| Frequency | 53.8 |
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| Structure | |
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| Chemical Formula | C19H17FN2O2 |
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| Molecular Mass | 324.1274 |
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| SMILES | CC(=O)NCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 |
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| InChI Key | UKYBREITLKJQGD-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 | acetamidesaryl fluoridescarbonyl compoundscarboxylic acids and derivativesdialkyl ethersfluorobenzeneshydrocarbon derivativesnitrilesorganic oxidesorganofluoridesorganonitrogen compoundsorganopnictogen compoundsoxacyclic compoundssecondary carboxylic acid amides |
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| Substituents | aryl fluoridemonocyclic benzene moietycarbonyl groupethernitrilecarboxylic acid derivativeorganohalogen compounddialkyl etherfluorobenzeneorganic oxideisocoumaranaromatic heteropolycyclic compoundorganonitrogen compoundorganopnictogen compoundcarbonitrileacetamideorganofluoridecarboxamide grouparyl halideoxacyclesecondary carboxylic acid amideorganic oxygen compoundhydrocarbon derivativebenzenoidorganic nitrogen compoundhalobenzeneorganooxygen compound |
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