| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:27:04 UTC |
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| Update Date | 2025-03-21 18:39:47 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00127184 |
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| Frequency | 20.1 |
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| Structure | |
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| Chemical Formula | C12H14O6 |
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| Molecular Mass | 254.079 |
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| SMILES | O=C(O)CCC(O)(CC(=O)O)c1cccc(O)c1 |
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| InChI Key | CQTRPWCKBNSKDZ-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 benzenoids1-hydroxy-4-unsubstituted benzenoidsaromatic alcoholsbenzene and substituted derivativescarbocyclic fatty acidscarbonyl compoundscarboxylic acidsdicarboxylic acids and derivativeshydrocarbon derivativeshydroxy fatty acidsmedium-chain fatty acidsmedium-chain hydroxy acids and derivativesorganic oxidestertiary alcohols |
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| Substituents | aromatic alcoholfatty acylcarbocyclic fatty acidmonocyclic benzene moietycarbonyl groupcarboxylic acid3-phenylpropanoic-acid1-hydroxy-2-unsubstituted benzenoidfatty acidcarboxylic acid derivativemedium-chain hydroxy acidorganic oxidemedium-chain fatty acidhydroxy fatty acidalcohol1-hydroxy-4-unsubstituted benzenoidaromatic homomonocyclic compoundtertiary alcoholorganic oxygen compounddicarboxylic acid or derivativesphenolhydrocarbon derivativebenzenoidorganooxygen compound |
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