| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:28:28 UTC |
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| Update Date | 2025-03-21 18:40:36 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00130570 |
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| Frequency | 19.4 |
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| Structure | |
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| Chemical Formula | C12H13NO2 |
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| Molecular Mass | 203.0946 |
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| SMILES | CC(C)COC(=O)c1ccccc1C#N |
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| InChI Key | LJCUXIISSBGEEA-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | benzenoids |
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| Class | benzene and substituted derivatives |
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| Subclass | benzoic acids and derivatives |
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| Direct Parent | benzoic acid esters |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | benzonitrilesbenzoyl derivativescarboxylic acid estershydrocarbon derivativesmonocarboxylic acids and derivativesnitrilesorganic oxidesorganonitrogen compoundsorganooxygen compoundsorganopnictogen compounds |
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| Substituents | nitrilebenzoylbenzoate estercarboxylic acid derivativebenzonitrilearomatic homomonocyclic compoundorganic oxidemonocarboxylic acid or derivativesorganic oxygen compoundcarboxylic acid esterorganonitrogen compoundorganopnictogen compoundhydrocarbon derivativeorganic nitrogen compoundcarbonitrileorganooxygen compound |
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