| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 03:22:22 UTC |
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| Update Date | 2025-03-21 22:16:45 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00538209 |
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| Frequency | 3.1 |
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| Structure | |
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| Chemical Formula | C6H7NO |
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| Molecular Mass | 109.0528 |
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| SMILES | CC(=O)C(C)=CC#N |
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| InChI Key | SSCDTYHBPULRER-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organic oxygen compounds |
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| Class | organooxygen compounds |
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| Subclass | carbonyl compounds |
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| Direct Parent | alpha-branched alpha,beta-unsaturated ketones |
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| Geometric Descriptor | aliphatic acyclic compounds |
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| Alternative Parents | acryloyl compoundsenoneshydrocarbon derivativesketonesnitrilesorganic oxidesorganonitrogen compoundsorganopnictogen compounds |
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| Substituents | alpha-branched alpha,beta-unsaturated-ketonealiphatic acyclic compoundnitrileketoneorganic oxideorganonitrogen compoundorganopnictogen compoundhydrocarbon derivativeacryloyl-grouporganic nitrogen compoundcarbonitrileenone |
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