| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:19:44 UTC |
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| Update Date | 2025-03-25 01:01:02 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02246502 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C14H17ClO4 |
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| Molecular Mass | 284.0815 |
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| SMILES | CCC(CCC(=O)O)COC(=O)c1ccc(Cl)cc1 |
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| InChI Key | NHQGDZZDDXXFGU-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 | 4-halobenzoic acids and derivativesaryl chloridesbenzoyl derivativesbranched fatty acidscarbocyclic fatty acidscarbonyl compoundscarboxylic acid esterscarboxylic acidschlorobenzenesdicarboxylic acids and derivativeshalogenated fatty acidshydrocarbon derivativesmedium-chain fatty acidsmedium-chain hydroxy acids and derivativesorganic oxidesorganochlorides |
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| Substituents | fatty acylcarbocyclic fatty acidcarbonyl groupcarboxylic acidorganochloridebenzoylfatty acidbenzoate estercarboxylic acid derivativeorganohalogen compoundmedium-chain hydroxy acidorganic oxidemedium-chain fatty acidaryl chloridechlorobenzenehalogenated fatty acidhalobenzoic acid or derivativesbranched fatty acidaryl halide4-halobenzoic acid or derivativesaromatic homomonocyclic compoundorganic oxygen compoundcarboxylic acid esterdicarboxylic acid or derivativeshydrocarbon derivativehalobenzeneorganooxygen compound |
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