Record Information |
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HMDB Status | Not Available |
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Creation Date | 2024-02-21 00:18:01 UTC |
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Update Date | 2025-03-21 18:35:24 UTC |
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HMDB ID | Not Available |
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Metabolite Identification |
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DeepMet ID | DMID00105471 |
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Frequency | 25.6 |
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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)c1ccc(O)cc1 |
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InChI Key | CSBAZQMYAIWPSV-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 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 alcoholalcoholfatty acylcarbocyclic fatty acidmonocyclic benzene moietycarbonyl groupcarboxylic acid3-phenylpropanoic-acid1-hydroxy-2-unsubstituted benzenoidfatty acidcarboxylic acid derivativemedium-chain hydroxy acidaromatic homomonocyclic compoundtertiary alcoholorganic oxideorganic oxygen compounddicarboxylic acid or derivativesphenolhydrocarbon derivativemedium-chain fatty acidhydroxy fatty acidbenzenoidorganooxygen compound |
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