| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:41:50 UTC |
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| Update Date | 2025-03-21 17:59:12 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00019407 |
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| Frequency | 211.2 |
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| Structure | |
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| Chemical Formula | C11H11NO4 |
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| Molecular Mass | 221.0688 |
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| SMILES | Nc1ccccc1C(=O)CCC(=O)C(=O)O |
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| InChI Key | ONFHKBMIXCICDG-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 derivativesamino acidsamino fatty acidsaryl alkyl ketonesbenzoyl derivativesbutyrophenonescarbocyclic fatty acidscarboxylic acidsfatty acylshydrocarbon derivativesmedium-chain keto acids and derivativesmonocarboxylic acids and derivativesorganic oxidesorganopnictogen compoundsprimary aminesvinylogous amides |
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| Substituents | fatty acylcarbocyclic fatty acidmonocyclic benzene moietycarboxylic acidaryl alkyl ketoneamino acid or derivativesamino acidbenzoylalpha-hydroxy ketonecarboxylic acid derivativeorganic oxideorganonitrogen compoundalpha-keto acidorganopnictogen compoundvinylogous amideamino fatty acidbutyrophenonearomatic homomonocyclic compoundmonocarboxylic acid or derivativesketo acidhydrocarbon derivativebenzenoidprimary amineorganic nitrogen compoundaminealkyl-phenylketonemedium-chain keto acid |
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