| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:07:49 UTC |
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| Update Date | 2025-03-25 00:56:36 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02219423 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C16H18O12S |
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| Molecular Mass | 434.0519 |
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| SMILES | COc1cc(C=CC(=O)OC2C(O)CC(OS(=O)(=O)O)OC2C(=O)O)ccc1O |
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| InChI Key | ZUKQDINQPBSRAJ-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 | hydroxycinnamic acids and derivatives |
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| Direct Parent | hydroxycinnamic acids |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoidsalkyl aryl ethersalkyl sulfatesanisolescarbonyl compoundscarboxylic acidsdicarboxylic acids and derivativesenoate estersfatty acid estershydrocarbon derivativesmethoxybenzenesmethoxyphenolsorganic oxidesoxacyclic compoundsoxanesphenoxy compoundspyran carboxylic acidssecondary alcoholssulfuric acid monoesters |
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| Substituents | fatty acylphenol ethermonocyclic benzene moietycarbonyl groupsulfuric acid monoesterethercarboxylic acidaromatic heteromonocyclic compound1-hydroxy-2-unsubstituted benzenoidmethoxyphenolalkyl aryl ethercarboxylic acid derivativepyran carboxylic acidalpha,beta-unsaturated carboxylic esterorganic oxidealkyl sulfateoxaneorganoheterocyclic compoundenoate esteralcoholpyran carboxylic acid or derivativesorganic sulfuric acid or derivativesmethoxybenzenehydroxycinnamic acidoxacyclefatty acid esterorganic oxygen compoundpyrananisolecarboxylic acid estersecondary alcoholdicarboxylic acid or derivativessulfate-esterphenolhydrocarbon derivativebenzenoidphenoxy compoundsulfuric acid esterorganooxygen compound |
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