| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:59:54 UTC |
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| Update Date | 2025-03-25 00:53:39 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02201057 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C19H22O13 |
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| Molecular Mass | 458.106 |
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| SMILES | COc1cc(CC2CCC(=O)O2)cc(O)c1OC1C(C(=O)O)OC(O)(C(=O)O)C(O)C1O |
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| InChI Key | OPKGCWCSSDBHMG-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 | carbohydrates and carbohydrate conjugates |
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| Direct Parent | glucuronic acid derivatives |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | 1,2-diols1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsalkyl aryl ethersalpha hydroxy acids and derivativesanisolesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acid esterscarboxylic acidsgamma butyrolactoneshemiacetalshydrocarbon derivativesmethoxybenzenesmethoxyphenolsmonosaccharidesorganic oxidesoxacyclic compoundsoxanesphenoxy compoundspyran carboxylic acidssecondary alcoholstetrahydrofuranstricarboxylic acids and derivatives |
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| Substituents | phenol ethermonocyclic benzene moietycarbonyl groupethercarboxylic acidglucuronic acid or derivativesaromatic heteromonocyclic compoundalpha-hydroxy acidmethoxyphenol1-hydroxy-2-unsubstituted benzenoidmonosaccharidetricarboxylic acid or derivativesalkyl aryl ethercarboxylic acid derivativepyran carboxylic acidlactonebeta-hydroxy acidorganic oxidehemiacetaloxaneorganoheterocyclic compound1,2-diolalcoholpyran carboxylic acid or derivativestetrahydrofuranhydroxy acid1-hydroxy-4-unsubstituted benzenoidmethoxybenzenegamma butyrolactoneoxacyclepyrananisolecarboxylic acid estersecondary alcoholphenolhydrocarbon derivativebenzenoidphenoxy compound |
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