| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:10:30 UTC |
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| Update Date | 2025-03-21 18:31:43 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00087237 |
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| Frequency | 32.6 |
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| Structure | |
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| Chemical Formula | C12H14N2O2 |
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| Molecular Mass | 218.1055 |
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| SMILES | N#Cc1ccc2c(c1)COC2(O)CCCN |
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| InChI Key | NLGALSNYPFDZLC-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 | benzenoidshemiacetalshydrocarbon derivativesmonoalkylaminesnitrilesorganonitrogen compoundsorganooxygen compoundsorganopnictogen compoundsoxacyclic compounds |
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| Substituents | nitrileoxacycleisocoumaranorganic oxygen compoundaromatic heteropolycyclic compoundorganonitrogen compoundorganopnictogen compoundhemiacetalhydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundcarbonitrileorganooxygen compound |
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