| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 08:29:07 UTC |
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| Update Date | 2025-03-25 00:18:32 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID01274099 |
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| Frequency | 1.0 |
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| Structure | |
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| Chemical Formula | C5H7NO2 |
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| Molecular Mass | 113.0477 |
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| SMILES | CCC(=O)C(O)C#N |
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| InChI Key | IHSGUCNBFSHKPB-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 | acyloins |
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| Geometric Descriptor | aliphatic acyclic compounds |
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| Alternative Parents | alpha-hydroxy ketonesalpha-hydroxynitrilescyanohydrinshydrocarbon derivativesorganic oxidesorganonitrogen compoundsorganopnictogen compoundssecondary alcohols |
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| Substituents | alcoholaliphatic acyclic compoundnitrilecyanohydrinalpha-hydroxy ketoneketoneorganic oxideacyloinalpha-hydroxynitrileorganonitrogen compoundsecondary alcoholorganopnictogen compoundhydrocarbon derivativeorganic nitrogen compoundcarbonitrile |
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