| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:50:45 UTC |
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| Update Date | 2025-03-25 00:50:19 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02180218 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C13H14O7 |
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| Molecular Mass | 282.074 |
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| SMILES | COc1cc(CC(C(=O)O)C(=O)CC(=O)O)ccc1O |
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| InChI Key | IJHPDPHKTSDBSL-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 | 1,3-dicarbonyl compounds1-hydroxy-2-unsubstituted benzenoidsalkyl aryl ethersanisolesbeta-hydroxy ketonesbeta-keto acids and derivativesbranched fatty acidscarbocyclic fatty acidscarboxylic acidsdicarboxylic acids and derivativesfatty acylshydrocarbon derivativeshydroxy fatty acidsmedium-chain keto acids and derivativesmethoxybenzenesmethoxyphenolsorganic oxidesphenoxy compounds |
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| Substituents | fatty acylbeta-hydroxy ketonecarbocyclic fatty acidphenol ethermonocyclic benzene moietycarbonyl groupethercarboxylic acid3-phenylpropanoic-acid1-hydroxy-2-unsubstituted benzenoidmethoxyphenolalkyl aryl ethercarboxylic acid derivativebeta-keto acidketoneorganic oxidehydroxy fatty acidmethoxybenzenebranched fatty acidaromatic homomonocyclic compoundorganic oxygen compoundanisoleketo aciddicarboxylic acid or derivativesphenolhydrocarbon derivativebenzenoid1,3-dicarbonyl compoundphenoxy compoundorganooxygen compoundmedium-chain keto acid |
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