| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:10:00 UTC |
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| Update Date | 2025-03-25 00:57:23 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02224453 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C11H7NO4S |
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| Molecular Mass | 249.0096 |
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| SMILES | O=C(O)C(=O)CC(=O)c1ccc(N=C=S)cc1 |
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| InChI Key | YGCYFBKDKBKRQS-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 | alkyl-phenylketones |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | alpha-hydroxy ketonesalpha-keto acids and derivativesaryl alkyl ketonesbenzoyl derivativesbutyrophenonescarboxylic acidsgamma-keto acids and derivativeshydrocarbon derivativesisothiocyanatesmonocarboxylic acids and derivativesorganic oxidesorganonitrogen compoundsorganopnictogen compoundspropargyl-type 1,3-dipolar organic compounds |
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| Substituents | isothiocyanatemonocyclic benzene moietycarboxylic acidaryl alkyl ketonebenzoylorganosulfur compoundalpha-hydroxy ketonecarboxylic acid derivativepropargyl-type 1,3-dipolar organic compoundorganic oxideorganonitrogen compoundalpha-keto acidorganopnictogen compoundorganic 1,3-dipolar compoundgamma-keto acidbutyrophenonearomatic homomonocyclic compoundmonocarboxylic acid or derivativesketo acidhydrocarbon derivativebenzenoidorganic nitrogen compoundalkyl-phenylketone |
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