| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:54:08 UTC |
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| Update Date | 2025-03-25 00:51:34 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02187951 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C21H22FN3O2 |
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| Molecular Mass | 367.1696 |
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| SMILES | CC(=O)NCCCNCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 |
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| InChI Key | KULCVRUMJOPYCP-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 | acetamidesamino acids and derivativesaryl fluoridescarbonyl compoundscarboxylic acids and derivativesdialkyl ethersdialkylaminesfluorobenzeneshydrocarbon derivativesnitrilesorganic oxidesorganofluoridesorganopnictogen compoundsoxacyclic compoundssecondary carboxylic acid amides |
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| Substituents | aryl fluoridemonocyclic benzene moietycarbonyl groupethernitrileamino acid or derivativescarboxylic acid derivativeorganohalogen compounddialkyl etherfluorobenzeneorganic oxideisocoumaranaromatic heteropolycyclic compoundorganonitrogen compoundorganopnictogen compoundcarbonitrileacetamidesecondary aliphatic amineorganofluoridesecondary aminecarboxamide grouparyl halideoxacyclesecondary carboxylic acid amideorganic oxygen compoundhydrocarbon derivativebenzenoidorganic nitrogen compoundhalobenzeneorganooxygen compoundamine |
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