| Record Information |
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| HMDB Status | predicted |
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| Creation Date | 2024-02-20 23:35:51 UTC |
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| Update Date | 2025-03-21 17:57:07 UTC |
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| HMDB ID | HMDB0127777 |
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| Metabolite Identification |
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| DeepMet ID | DMID00005784 |
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| Name | 3,4,5-trihydroxy-6-{[4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)pentanoyl]oxy}oxane-2-carboxylic acid |
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| Frequency | 911.9 |
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| Structure | |
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| Chemical Formula | C18H24O11 |
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| Molecular Mass | 416.1319 |
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| SMILES | COc1cc(CC(O)CCC(=O)OC2OC(C(=O)O)C(O)C(O)C2O)ccc1O |
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| InChI Key | ONBDTOQGBILOCX-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 | o-glucuronides |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoidsacetalsalkyl aryl ethersanisolesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acid esterscarboxylic acidsdicarboxylic acids and derivativesfatty acid estersglucuronic acid derivativeshydrocarbon derivativesmethoxybenzenesmethoxyphenolsmonosaccharidesorganic oxidesoxacyclic compoundsoxanesphenoxy compoundspyran carboxylic acidssecondary alcohols |
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| Substituents | fatty acylphenol ethermonocyclic benzene moietycarbonyl groupethercarboxylic acidaromatic heteromonocyclic compoundo-glucuronide1-hydroxy-2-unsubstituted benzenoidmethoxyphenolmonosaccharidealkyl aryl ethercarboxylic acid derivativepyran carboxylic acid1-o-glucuronidebeta-hydroxy acidorganic oxideacetaloxaneorganoheterocyclic compoundalcoholpyran carboxylic acid or derivativeshydroxy acidmethoxybenzeneoxacyclefatty acid esterpyrananisolecarboxylic acid estersecondary alcoholdicarboxylic acid or derivativesphenolhydrocarbon derivativebenzenoidphenoxy compound |
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