| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:39:03 UTC |
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| Update Date | 2025-03-21 17:58:16 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00013296 |
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| Frequency | 337.3 |
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| Structure | |
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| Chemical Formula | C18H22O11 |
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| Molecular Mass | 414.1162 |
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| SMILES | COc1cc(CC2CCC(=O)O2)cc(OC2C(O)OC(C(=O)O)C(O)C2O)c1O |
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| InChI Key | SAVUEYGFCMOIRO-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-diolsalkyl aryl ethersanisolesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acid esterscarboxylic acidsdicarboxylic acids and derivativesgamma butyrolactoneshemiacetalshydrocarbon derivativesmethoxybenzenesmethoxyphenolsmonosaccharidesorganic oxidesoxacyclic compoundsoxanesphenoxy compoundspyran carboxylic acidssecondary alcoholstetrahydrofurans |
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| Substituents | phenol ethermonocyclic benzene moietycarbonyl groupethercarboxylic acidglucuronic acid or derivativesaromatic heteromonocyclic compoundmethoxyphenolmonosaccharidealkyl aryl ethercarboxylic acid derivativepyran carboxylic acidlactonebeta-hydroxy acidorganic oxidehemiacetaloxaneorganoheterocyclic compound1,2-diolalcoholpyran carboxylic acid or derivativestetrahydrofuranhydroxy acidmethoxybenzenegamma butyrolactoneoxacyclepyrananisolecarboxylic acid estersecondary alcoholdicarboxylic acid or derivativesphenolhydrocarbon derivativebenzenoidphenoxy compound |
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