| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:39:12 UTC |
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| Update Date | 2025-03-25 00:46:13 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02153974 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C13H14O5 |
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| Molecular Mass | 250.0841 |
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| SMILES | COc1cccc(C(=O)CC(=O)CCC(=O)O)c1 |
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| InChI Key | PDAITLWTDVBVFZ-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 | alkyl aryl ethersanisolesaryl alkyl ketonesbenzoyl derivativesbutyrophenonescarbocyclic fatty acidscarboxylic acidsfatty acylsgamma-keto acids and derivativeshydrocarbon derivativesmedium-chain keto acids and derivativesmethoxybenzenesmonocarboxylic acids and derivativesorganic oxidesphenoxy compounds |
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| Substituents | fatty acylcarbocyclic fatty acidphenol ethermonocyclic benzene moietyethercarboxylic acidaryl alkyl ketonebenzoylalkyl aryl ethercarboxylic acid derivativeorganic oxidemethoxybenzenegamma-keto acidbutyrophenonearomatic homomonocyclic compoundmonocarboxylic acid or derivativesanisoleketo acidhydrocarbon derivativebenzenoidphenoxy compoundalkyl-phenylketonemedium-chain keto acid |
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