| Record Information |
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| HMDB Status | predicted |
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| Creation Date | 2024-02-20 23:41:27 UTC |
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| Update Date | 2025-03-21 17:59:03 UTC |
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| HMDB ID | HMDB0130453 |
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| Metabolite Identification |
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| DeepMet ID | DMID00018539 |
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| Name | 3,4,5-trihydroxy-6-{[2-(3,4,5-trihydroxyphenyl)acetyl]oxy}oxane-2-carboxylic acid |
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| Frequency | 223.1 |
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| Structure | |
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| Chemical Formula | C14H16O11 |
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| Molecular Mass | 360.0693 |
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| SMILES | O=C(Cc1cc(O)c(O)c(O)c1)OC1OC(C(=O)O)C(O)C(O)C1O |
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| InChI Key | QZAIOWZJBSJFIJ-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 benzenoids1-hydroxy-4-unsubstituted benzenoidsacetalsbenzene and substituted derivativesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acid esterscarboxylic acidsdicarboxylic acids and derivativesglucuronic acid derivativeshydrocarbon derivativesmonosaccharidesorganic oxidesoxacyclic compoundsoxanespyran carboxylic acidspyrogallols and derivativessecondary alcohols |
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| Substituents | monocyclic benzene moietycarbonyl groupcarboxylic acidaromatic heteromonocyclic compoundo-glucuronide1-hydroxy-2-unsubstituted benzenoidmonosaccharidecarboxylic acid derivativepyran carboxylic acid1-o-glucuronidebeta-hydroxy acidorganic oxideacetaloxaneorganoheterocyclic compoundalcoholpyran carboxylic acid or derivativespyrogallol derivativebenzenetriolhydroxy acid1-hydroxy-4-unsubstituted benzenoidoxacyclepyrancarboxylic acid estersecondary alcoholdicarboxylic acid or derivativesphenolhydrocarbon derivativebenzenoid |
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