| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:20:08 UTC |
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| Update Date | 2025-03-25 01:01:10 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02247441 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C13H16O5 |
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| Molecular Mass | 252.0998 |
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| SMILES | Cc1ccccc1C(=O)OCCC(O)CC(=O)O |
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| InChI Key | KCTNUTHUKPOFTP-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | benzenoids |
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| Class | benzene and substituted derivatives |
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| Subclass | benzoic acids and derivatives |
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| Direct Parent | benzoic acid esters |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | benzoyl derivativesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acid esterscarboxylic acidsdicarboxylic acids and derivativeshydrocarbon derivativesorganic oxidessecondary alcoholstoluenes |
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| Substituents | alcoholcarbonyl groupcarboxylic acidbenzoylbenzoate esterhydroxy acidcarboxylic acid derivativearomatic homomonocyclic compoundbeta-hydroxy acidorganic oxideorganic oxygen compoundcarboxylic acid estersecondary alcoholdicarboxylic acid or derivativeshydrocarbon derivativetolueneorganooxygen compound |
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