| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:30:38 UTC |
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| Update Date | 2025-03-21 18:41:40 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00135482 |
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| Frequency | 18.5 |
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| Structure | |
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| Chemical Formula | C18H22O12 |
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| Molecular Mass | 430.1111 |
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| SMILES | COc1cc(CC2CCC(=O)O2)c(O)c(OC2OC(C(=O)O)C(O)C(O)C2O)c1O |
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| InChI Key | TXMBHUOFQXHWEL-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 | 4-alkoxyphenolsacetalsalkyl aryl ethersanisolesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acid esterscarboxylic acidsdicarboxylic acids and derivativesgamma butyrolactonesglucuronic acid derivativeshydrocarbon derivativesmethoxybenzenesmethoxyphenolsmonosaccharidesorganic oxidesoxacyclic compoundsoxanesphenoxy compoundspyran carboxylic acidsresorcinolssecondary alcoholstetrahydrofurans |
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| Substituents | phenol ethermonocyclic benzene moietycarbonyl groupethercarboxylic acidaromatic heteromonocyclic compoundmethoxyphenolo-glucuronidemonosaccharidealkyl aryl ethercarboxylic acid derivativepyran carboxylic acidresorcinollactone1-o-glucuronidebeta-hydroxy acidorganic oxideacetaloxaneorganoheterocyclic compoundalcohol4-alkoxyphenolpyran carboxylic acid or derivativestetrahydrofuranhydroxy acidmethoxybenzenegamma butyrolactoneoxacyclepyrananisolecarboxylic acid estersecondary alcoholdicarboxylic acid or derivativesphenolhydrocarbon derivativebenzenoidphenoxy compound |
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