| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 02:39:58 UTC |
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| Update Date | 2025-03-21 21:54:51 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00438192 |
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| Frequency | 4.1 |
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| Structure | |
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| Chemical Formula | C6H5NO3 |
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| Molecular Mass | 139.0269 |
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| SMILES | CC(=O)C(=CC#N)C(=O)O |
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| InChI Key | HDYMWPURAOULNX-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organic acids and derivatives |
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| Class | keto acids and derivatives |
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| Subclass | short-chain keto acids and derivatives |
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| Direct Parent | short-chain keto acids and derivatives |
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| Geometric Descriptor | aliphatic acyclic compounds |
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| Alternative Parents | acryloyl compoundsalpha-branched alpha,beta-unsaturated ketonesbeta-hydroxy ketonesbeta-keto acids and derivativesbranched fatty acidscarboxylic acidsenonesfatty acylshydrocarbon derivativesmonocarboxylic acids and derivativesnitrilesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsunsaturated fatty acids |
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| Substituents | fatty acylbeta-hydroxy ketonealiphatic acyclic compoundcarbonyl groupnitrilecarboxylic acidshort-chain keto acidalpha,beta-unsaturated ketonecarboxylic acid derivativebeta-keto acidketoneunsaturated fatty acidorganic oxideorganonitrogen compoundorganopnictogen compoundcarbonitrileenonealpha-branched alpha,beta-unsaturated-ketonebranched fatty acidmonocarboxylic acid or derivativesorganic oxygen compoundhydrocarbon derivativeacryloyl-grouporganic nitrogen compoundorganooxygen compound |
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