| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:08:27 UTC |
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| Update Date | 2025-03-25 00:56:48 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02220914 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C18H20O8 |
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| Molecular Mass | 364.1158 |
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| SMILES | O=C1CCC(Cc2cccc(OC3C(C(=O)O)=CC(O)C(O)C3O)c2)O1 |
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| InChI Key | AOTBXNYLYUTCTJ-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 | alcohols and polyols |
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| Direct Parent | shikimic acids and derivatves |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | alkyl aryl etherscarbonyl compoundscarboxylic acid esterscarboxylic acidsdicarboxylic acids and derivativesgamma butyrolactoneshydrocarbon derivativesorganic oxidesoxacyclic compoundsphenol ethersphenoxy compoundssecondary alcoholstetrahydrofurans |
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| Substituents | phenol ethermonocyclic benzene moietycarbonyl groupethercarboxylic acidaromatic heteromonocyclic compoundalkyl aryl ethercarboxylic acid derivativelactoneorganic oxideorganoheterocyclic compoundtetrahydrofurangamma butyrolactoneshikimic acid or derivativesoxacyclecarboxylic acid estersecondary alcoholdicarboxylic acid or derivativeshydrocarbon derivativebenzenoidphenoxy compound |
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