| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:52:27 UTC |
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| Update Date | 2025-03-21 18:03:28 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00044431 |
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| Frequency | 76.1 |
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| Structure | |
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| Chemical Formula | C12H13NO4 |
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| Molecular Mass | 235.0845 |
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| SMILES | CC(=O)NCCC(=O)c1ccccc1C(=O)O |
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| InChI Key | PKVKOKUCOYKESI-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 | 1-carboxy-2-haloaromatic compoundsacetamidesaryl alkyl ketonesbenzoic acidsbenzoyl derivativeshydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesorganonitrogen compoundsorganopnictogen compoundssecondary carboxylic acid amides |
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| Substituents | monocyclic benzene moietycarboxylic acidaryl alkyl ketonebenzoylcarboxylic acid derivativeorganic oxideorganonitrogen compoundorganopnictogen compound1-carboxy-2-haloaromatic compoundbenzoic acidacetamidebenzoic acid or derivativescarboxamide grouparomatic homomonocyclic compoundsecondary carboxylic acid amidemonocarboxylic acid or derivativeshydrocarbon derivativebenzenoidorganic nitrogen compoundalkyl-phenylketone |
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