| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:20:16 UTC |
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| Update Date | 2025-03-25 01:01:13 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02247750 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C16H18O7 |
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| Molecular Mass | 322.1053 |
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| SMILES | COc1ccc(C=CC(=O)CC(CC(=O)O)C(=O)O)cc1OC |
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| InChI Key | QRRBOYFQUXXWDS-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 | acryloyl compoundsalkyl aryl ethersanisolesbranched fatty acidscarbocyclic fatty acidscarboxylic acidsdicarboxylic acids and derivativesdimethoxybenzenesenonesfatty acylsgamma-keto acids and derivativeshydrocarbon derivativesketonesmedium-chain keto acids and derivativesorganic oxidesphenoxy compounds |
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| Substituents | fatty acylcarbocyclic fatty acidphenol ethermonocyclic benzene moietycarbonyl groupethercarboxylic acidalkyl aryl etheralpha,beta-unsaturated ketonecarboxylic acid derivativeketonedimethoxybenzenecinnamic acid or derivativesorganic oxideo-dimethoxybenzeneenonemethoxybenzenebranched fatty acidgamma-keto acidaromatic homomonocyclic compoundorganic oxygen compoundanisoleketo aciddicarboxylic acid or derivativeshydrocarbon derivativebenzenoidacryloyl-groupphenoxy compoundorganooxygen compoundmedium-chain keto acid |
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