| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:44:34 UTC |
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| Update Date | 2025-03-25 00:48:06 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02166077 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C12H13NO |
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| Molecular Mass | 187.0997 |
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| SMILES | CC1OC(C)(C)c2cc(C#N)ccc21 |
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| InChI Key | RQFYGGTWTBCVJO-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 | benzenoidsdialkyl ethershydrocarbon derivativesnitrilesorganonitrogen compoundsorganopnictogen compoundsoxacyclic compounds |
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| Substituents | ethernitriledialkyl etheroxacycleisocoumaranorganic oxygen compoundaromatic heteropolycyclic compoundorganonitrogen compoundorganopnictogen compoundhydrocarbon derivativebenzenoidorganic nitrogen compoundcarbonitrileorganooxygen compound |
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