| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:02:23 UTC |
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| Update Date | 2025-03-21 18:07:12 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00067836 |
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| Frequency | 44.7 |
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| Structure | |
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| Chemical Formula | C11H12O6 |
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| Molecular Mass | 240.0634 |
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| SMILES | COc1cc(C(=O)CC(O)C(=O)O)ccc1O |
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| InChI Key | NVAIAZUQWDYSCV-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-hydroxy-2-unsubstituted benzenoidsalkyl aryl ethersalpha hydroxy acids and derivativesanisolesaryl alkyl ketonesbenzoyl derivativesbeta-hydroxy ketonesbutyrophenonescarboxylic acidsgamma-keto acids and derivativeshydrocarbon derivativesmethoxybenzenesmethoxyphenolsmonocarboxylic acids and derivativesorganic oxidesphenoxy compoundssecondary alcohols |
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| Substituents | beta-hydroxy ketonephenol ethermonocyclic benzene moietyethercarboxylic acidaryl alkyl ketonealpha-hydroxy acidbenzoyl1-hydroxy-2-unsubstituted benzenoidmethoxyphenolalkyl aryl ethercarboxylic acid derivativeorganic oxidealcoholhydroxy acidmethoxybenzenegamma-keto acidbutyrophenonearomatic homomonocyclic compoundmonocarboxylic acid or derivativesanisoleketo acidsecondary alcoholphenolhydrocarbon derivativebenzenoidphenoxy compoundalkyl-phenylketone |
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