| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:50:13 UTC |
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| Update Date | 2025-03-25 00:50:08 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02179001 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C21H28O13 |
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| Molecular Mass | 488.153 |
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| SMILES | COc1ccc(CC2CCC(=O)O2)cc1OC1(C(=O)O)OC(C(O)C(O)CO)C(O)C(O)C1O |
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| InChI Key | JQLBQIKJKJOBEH-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 | c-glucuronides |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | alkyl aryl ethersanisolesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acid esterscarboxylic acidsdicarboxylic acids and derivativesgamma butyrolactonesglucuronic acid derivativeshydrocarbon derivativesketalsmethoxybenzenesmonosaccharidesorganic oxidesoxacyclic compoundsoxanesphenoxy compoundsphenoxyacetic acid derivativesprimary alcoholspyran carboxylic acidssecondary alcoholstetrahydrofurans |
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| Substituents | phenol ethermonocyclic benzene moietyphenoxyacetatecarbonyl groupethercarboxylic acidaromatic heteromonocyclic compoundmonosaccharidealkyl aryl ethercarboxylic acid derivativepyran carboxylic acidlactonebeta-hydroxy acidorganic oxideacetalketaloxaneprimary alcoholorganoheterocyclic compoundc-glucuronidealcoholpyran carboxylic acid or derivativestetrahydrofuranhydroxy acidmethoxybenzenegamma butyrolactoneoxacyclepyrananisolecarboxylic acid estersecondary alcoholdicarboxylic acid or derivativeshydrocarbon derivativebenzenoidphenoxy compound |
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