| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:16:03 UTC |
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| Update Date | 2025-03-25 00:59:34 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02237945 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C12H13ClO5 |
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| Molecular Mass | 272.0452 |
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| SMILES | O=C(O)CCC(Cc1ccc(O)c(Cl)c1)C(=O)O |
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| InChI Key | UMKMCGFNCFXRBG-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | phenylpropanoids and polyketides |
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| Class | phenylpropanoic acids |
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| Subclass | phenylpropanoic acids |
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| Direct Parent | phenylpropanoic acids |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoidsaryl chloridesbranched fatty acidscarbocyclic fatty acidscarbonyl compoundscarboxylic acidschlorobenzenesdicarboxylic acids and derivativeshalogenated fatty acidshalophenolshydrocarbon derivativeshydroxy fatty acidsmedium-chain fatty acidsmedium-chain hydroxy acids and derivativeso-chlorophenolsorganic oxidesorganochlorides |
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| Substituents | fatty acylcarbocyclic fatty acidmonocyclic benzene moietycarbonyl groupcarboxylic acid3-phenylpropanoic-acidorganochloride1-hydroxy-2-unsubstituted benzenoidfatty acidcarboxylic acid derivativeorganohalogen compoundmedium-chain hydroxy acidorganic oxidemedium-chain fatty acidhydroxy fatty acidaryl chloride2-chlorophenolchlorobenzenehalogenated fatty acidbranched fatty acidaryl halidearomatic homomonocyclic compound2-halophenolorganic oxygen compounddicarboxylic acid or derivativesphenolhydrocarbon derivativebenzenoidhalobenzeneorganooxygen compound |
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