| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:52:35 UTC |
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| Update Date | 2025-03-21 18:03:30 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00044739 |
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| Frequency | 75.5 |
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| Structure | |
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| Chemical Formula | C13H12O5 |
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| Molecular Mass | 248.0685 |
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| SMILES | COc1ccc(C=CC(=O)CC(=O)C(=O)O)cc1 |
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| InChI Key | PQCZRIBTAOSSQT-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 | cinnamic acids and derivatives |
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| Subclass | cinnamic acids and derivatives |
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| Direct Parent | cinnamic acids and derivatives |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | 3-acylpyruvic acidsacryloyl compoundsalkyl aryl ethersalpha-hydroxy ketonesalpha-keto acids and derivativesanisolescarbocyclic fatty acidscarboxylic acidsenonesfatty acylshydrocarbon derivativesmedium-chain keto acids and derivativesmethoxybenzenesmonocarboxylic acids and derivativesorganic oxidesphenoxy compounds |
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| Substituents | fatty acylcarbocyclic fatty acidphenol ethermonocyclic benzene moietycarbonyl groupethercarboxylic acidalkyl aryl etheralpha,beta-unsaturated ketonealpha-hydroxy ketonecarboxylic acid derivativeketonecinnamic acid or derivativesorganic oxidealpha-keto acidenone3-acylpyruvic acidmethoxybenzenegamma-keto acidaromatic homomonocyclic compoundmonocarboxylic acid or derivativesorganic oxygen compoundanisoleketo acidhydrocarbon derivativebenzenoidacryloyl-groupphenoxy compoundorganooxygen compoundmedium-chain keto acid |
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