| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:29:44 UTC |
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| Update Date | 2025-03-21 18:41:18 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00133481 |
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| Frequency | 18.9 |
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| Structure | |
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| Chemical Formula | C13H16O6 |
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| Molecular Mass | 268.0947 |
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| SMILES | COc1cc(CC(CCC(=O)O)C(=O)O)ccc1O |
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| InChI Key | YTGDWXSJVSLQSL-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 benzenoidsalkyl aryl ethersanisolesbranched fatty acidscarbocyclic fatty acidscarbonyl compoundscarboxylic acidsdicarboxylic acids and derivativeshydrocarbon derivativeshydroxy fatty acidsmedium-chain fatty acidsmedium-chain hydroxy acids and derivativesmethoxybenzenesmethoxyphenolsorganic oxidesphenoxy compounds |
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| Substituents | fatty acylcarbocyclic fatty acidphenol ethermonocyclic benzene moietycarbonyl groupethercarboxylic acid3-phenylpropanoic-acid1-hydroxy-2-unsubstituted benzenoidmethoxyphenolfatty acidalkyl aryl ethercarboxylic acid derivativemedium-chain hydroxy acidorganic oxidemedium-chain fatty acidhydroxy fatty acidmethoxybenzenebranched fatty acidaromatic homomonocyclic compoundorganic oxygen compoundanisoledicarboxylic acid or derivativesphenolhydrocarbon derivativebenzenoidphenoxy compoundorganooxygen compound |
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