| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:59:18 UTC |
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| Update Date | 2025-03-25 00:53:26 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02199660 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C12H11NO4 |
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| Molecular Mass | 233.0688 |
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| SMILES | COC(=O)c1ccccc1C(=O)OCCC#N |
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| InChI Key | LYBJPCQAGWENNM-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 | benzoyl derivativesdicarboxylic acids and derivativeshydrocarbon derivativesmethyl estersnitrilesorganic oxidesorganonitrogen compoundsorganooxygen compoundsorganopnictogen compounds |
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| Substituents | nitrilebenzoylbenzoate estercarboxylic acid derivativearomatic homomonocyclic compoundorganic oxidemethyl esterorganic oxygen compoundcarboxylic acid esterorganonitrogen compounddicarboxylic acid or derivativesorganopnictogen compoundhydrocarbon derivativeorganic nitrogen compoundcarbonitrileorganooxygen compound |
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