| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:40:17 UTC |
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| Update Date | 2025-03-21 17:58:41 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00016016 |
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| Frequency | 269.0 |
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| Structure | |
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| Chemical Formula | C12H14O4 |
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| Molecular Mass | 222.0892 |
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| SMILES | CC(C)COC(=O)c1ccc(C(=O)O)cc1 |
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| InChI Key | TWPCOQWVKILGIN-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 | p-phthalate esters |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | benzoic acid estersbenzoic acidsbenzoyl derivativescarboxylic acid esterscarboxylic acidsdicarboxylic acids and derivativeshydrocarbon derivativesorganic oxidesorganooxygen compoundsp-phthalic acid and derivatives |
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| Substituents | carboxylic acidbenzoylbenzoate estercarboxylic acid derivativearomatic homomonocyclic compoundorganic oxideorganic oxygen compoundcarboxylic acid esterdicarboxylic acid or derivativeshydrocarbon derivativepara-phthalic acid esterbenzoic acidorganooxygen compoundpara_phthalic_acid |
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