| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:00:53 UTC |
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| Update Date | 2025-03-25 00:53:58 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02203240 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C16H18O9 |
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| Molecular Mass | 354.0951 |
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| SMILES | O=C(O)CCC(=O)OCOc1cc(CC2CCC(=O)O2)cc(O)c1O |
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| InChI Key | XQNBSUPNEILSPG-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-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsacetalscarbonyl compoundscarboxylic acid esterscarboxylic acidsfatty acid estersgamma butyrolactoneshydrocarbon derivativesorganic oxidesoxacyclic compoundsphenol ethersphenoxy compoundstetrahydrofurans |
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| Substituents | fatty acylphenol ethermonocyclic benzene moietycarbonyl groupcarboxylic acidaromatic heteromonocyclic compound1-hydroxy-2-unsubstituted benzenoidtricarboxylic acid or derivativeslactoneorganic oxideacetalorganoheterocyclic compoundtetrahydrofuran1-hydroxy-4-unsubstituted benzenoidgamma butyrolactoneoxacyclefatty acid esterorganic oxygen compoundcarboxylic acid esterphenolhydrocarbon derivativebenzenoidphenoxy compoundorganooxygen compound |
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