| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:17:29 UTC |
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| Update Date | 2025-03-25 01:00:07 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02241200 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C15H19N3O2 |
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| Molecular Mass | 273.1477 |
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| SMILES | CC(=O)NCCCC1(CN)OCc2cc(C#N)ccc21 |
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| InChI Key | JFDWSLMXVYTSTP-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 | acetamidesbenzenoidscarbonyl compoundscarboxylic acids and derivativesdialkyl ethershydrocarbon derivativesmonoalkylaminesnitrilesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsoxacyclic compoundssecondary carboxylic acid amides |
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| Substituents | carbonyl groupethernitrilecarboxamide groupcarboxylic acid derivativedialkyl etheroxacyclesecondary carboxylic acid amideorganic oxideisocoumaranorganic oxygen compoundaromatic heteropolycyclic compoundorganonitrogen compoundorganopnictogen compoundhydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundcarbonitrileacetamideorganooxygen compound |
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