| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:15:51 UTC |
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| Update Date | 2025-03-25 00:59:30 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02237506 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C17H18O12 |
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| Molecular Mass | 414.0798 |
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| SMILES | O=C1CCC(Cc2cc(O)c(OC3OC(C(=O)O)C(O)C(C(=O)O)O3)c(O)c2)O1 |
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| InChI Key | WZBBTPFJODRDET-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organic acids and derivatives |
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| Class | carboxylic acids and derivatives |
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| Subclass | tricarboxylic acids and derivatives |
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| Direct Parent | tricarboxylic acids and derivatives |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | 1,3-dioxanes1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acid esterscarboxylic acid orthoesterscarboxylic acidsgamma butyrolactoneshydrocarbon derivativesorganic oxidesortho estersoxacyclic compoundsphenol ethersphenoxy compoundsresorcinolssecondary alcoholstetrahydrofurans |
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| Substituents | phenol ethermonocyclic benzene moietycarbonyl groupcarboxylic acidaromatic heteromonocyclic compoundortho ester1-hydroxy-2-unsubstituted benzenoidtricarboxylic acid or derivativescarboxylic acid orthoesterresorcinollactonebeta-hydroxy acidorganic oxideorthocarboxylic acid derivativeorganoheterocyclic compoundalcoholtetrahydrofuranhydroxy acid1-hydroxy-4-unsubstituted benzenoidgamma butyrolactoneoxacycleorganic oxygen compoundcarboxylic acid estersecondary alcoholphenolhydrocarbon derivativebenzenoidphenoxy compoundmeta-dioxaneorganooxygen compound |
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