| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:23:06 UTC |
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| Update Date | 2025-03-21 18:37:53 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00117864 |
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| Frequency | 22.2 |
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| Structure | |
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| Chemical Formula | C12H12O4 |
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| Molecular Mass | 220.0736 |
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| SMILES | COc1ccc(C(=O)C2CCC(=O)O2)cc1 |
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| InChI Key | NRQBMCPGTYRHFI-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 heteromonocyclic compounds |
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| Alternative Parents | alkyl aryl ethersalpha-acyloxy ketonesanisolesaryl alkyl ketonesbenzoyl derivativescarboxylic acid estersgamma butyrolactoneshydrocarbon derivativesmethoxybenzenesmonocarboxylic acids and derivativesorganic oxidesoxacyclic compoundsphenoxy compoundstetrahydrofurans |
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| Substituents | phenol ethermonocyclic benzene moietyetheraryl alkyl ketonealpha-acyloxy ketonearomatic heteromonocyclic compoundbenzoylalkyl aryl ethercarboxylic acid derivativelactoneorganic oxideorganoheterocyclic compoundtetrahydrofuranmethoxybenzenegamma butyrolactoneoxacyclemonocarboxylic acid or derivativesanisolecarboxylic acid esterhydrocarbon derivativebenzenoidphenoxy compoundalkyl-phenylketone |
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