| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:53:38 UTC |
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| Update Date | 2025-03-25 00:51:25 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02186797 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C13H15NO6 |
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| Molecular Mass | 281.0899 |
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| SMILES | Nc1ccccc1C(=O)C(O)(CCC(=O)O)CC(=O)O |
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| InChI Key | BRIWFOQVUQBRBC-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 | acyloinsamino acidsamino fatty acidsaryl alkyl ketonesbenzoyl derivativesbranched fatty acidsbutyrophenonescarbocyclic fatty acidscarboxylic acidsdicarboxylic acids and derivativesfatty acylsgamma-keto acids and derivativeshydrocarbon derivativeshydroxy fatty acidsmedium-chain keto acids and derivativesorganic oxidesorganopnictogen compoundsprimary aminestertiary alcoholsvinylogous amides |
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| Substituents | fatty acylcarbocyclic fatty acidmonocyclic benzene moietycarboxylic acidaryl alkyl ketoneamino acid or derivativesamino acidbenzoylcarboxylic acid derivativeorganic oxideorganonitrogen compoundorganopnictogen compoundhydroxy fatty acidalcoholvinylogous amideamino fatty acidbranched fatty acidgamma-keto acidbutyrophenonearomatic homomonocyclic compoundtertiary alcoholketo acidacyloindicarboxylic acid or derivativeshydrocarbon derivativebenzenoidprimary amineorganic nitrogen compoundaminealkyl-phenylketonemedium-chain keto acid |
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