| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:05:20 UTC |
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| Update Date | 2025-03-21 18:28:58 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00074916 |
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| Frequency | 39.5 |
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| Structure | |
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| Chemical Formula | C19H22O12 |
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| Molecular Mass | 442.1111 |
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| SMILES | COc1cc(CC2CCC(=O)O2)cc(O)c1OC1OC(C(=O)O)C(C(=O)O)C(O)C1O |
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| InChI Key | PDRNPPNTRZULHT-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 benzenoidsacetalsalkyl aryl ethersanisolesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acid esterscarboxylic acidsgamma butyrolactoneshydrocarbon 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 compoundmethoxyphenol1-hydroxy-2-unsubstituted benzenoidmonosaccharidetricarboxylic acid or derivativesalkyl aryl ethercarboxylic acid derivativepyran carboxylic acidlactonebeta-hydroxy acidorganic oxideacetaloxaneorganoheterocyclic compound1,2-diolalcoholpyran carboxylic acid or derivativestetrahydrofuranhydroxy acid1-hydroxy-4-unsubstituted benzenoidmethoxybenzenegamma butyrolactoneoxacyclepyrananisolecarboxylic acid estersecondary alcoholphenolhydrocarbon derivativebenzenoidphenoxy compound |
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